Gaussian 09 GINC-KIMIK2071 CBGUSER 000259315 EM64L-G09RevD.01 21-Feb-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 310.2408999999998 0 1 AuxInfo=1/0/N:25,23,24,19,20,6,21,22,16,5,18,13,11,8,17,12,10,4,7,14,9,15,3,2,1/E:(2,3)(7,8)/CRV:1.3,2.3,3.3,4.3,5.3,7.3,8.3,9.3,11.3,12.3,13.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,24.1/rA:42OO1NC3CCC3CC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;s4;s5;s3s4;s3s6;s1s4;s9;s7;s10;s10s11;s1s12;s2s3;s12;s15;s14;s16;s18s19;s17;s17;s21;s22;s23s24;s5;s5;s6;s6;s8;s8;s11;s13;s16;s18;s19;s20;s21;s22;s23;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-9962.inp" -scrdir="/scratch/" chk=000259315.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 000259315 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 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 1 1 2 3 3 3 4 4 4 5 5 5 6 6 6 7 8 8 9 10 10 11 11 12 12 13 14 15 16 16 17 17 18 18 19 19 20 21 21 22 22 23 23 24 24 25 9 14 15 7 8 15 5 7 9 6 26 27 8 28 29 11 30 31 10 12 13 13 32 14 16 33 18 17 19 34 21 22 20 35 20 36 37 23 38 24 39 25 40 25 41 42 1.4119 1.4119 1.2163 1.4398 1.4945 1.4154 1.4983 1.42 1.3918 1.5308 1.1119 1.1116 1.5339 1.1058 1.1084 1.4139 1.1149 1.1106 1.4247 1.4527 1.392 1.3953 1.0961 1.4293 1.3908 1.0888 1.3867 1.5017 1.4021 1.0876 1.4003 1.4004 1.4018 1.0852 1.4028 1.0889 1.09 1.398 1.0902 1.3978 1.0901 1.399 1.0893 1.3991 1.0893 1.0896 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 7 7 8 5 5 7 4 4 4 6 6 26 5 5 5 8 8 28 3 3 4 3 3 3 6 6 30 1 1 4 9 9 12 7 7 13 10 10 14 10 10 11 1 1 12 2 2 3 12 12 19 15 15 21 14 14 20 16 16 20 18 18 19 17 17 23 17 17 24 21 21 25 22 22 25 23 23 24 1 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 14 8 15 15 7 9 9 6 26 27 26 27 27 8 28 29 28 29 29 4 11 11 6 30 31 30 31 31 4 10 10 12 13 13 13 32 32 14 16 16 11 33 33 12 18 18 3 17 17 19 34 34 21 22 22 20 35 35 20 36 36 19 37 37 23 38 38 24 39 39 25 40 40 25 41 41 24 42 42 104.6062 115.3838 122.6994 121.3393 124.2506 120.3436 115.4036 112.1017 108.9193 109.6166 110.3571 110.2566 105.3616 109.7746 110.5317 110.097 110.1825 110.1196 106.0796 118.8458 120.2172 120.9246 110.1709 107.994 110.9531 110.4647 110.4013 106.7773 123.598 111.8398 124.5619 106.0082 118.4939 135.4976 121.8148 119.4585 118.7176 105.7839 135.4651 118.751 118.8004 120.6974 120.5023 111.7618 124.3748 123.8634 121.5947 121.8389 116.5463 118.2962 120.7522 120.9516 119.4296 119.7657 120.7063 115.9003 121.9033 122.1963 121.5932 119.2114 119.1954 121.5958 119.0344 119.3697 119.4624 120.2068 120.328 119.4666 120.209 120.3225 120.1003 119.8555 120.043 120.0971 119.8705 120.0315 120.1647 119.9218 119.9127 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 14 14 9 9 8 8 15 15 7 7 7 15 15 15 7 7 8 8 7 7 7 9 9 9 5 5 9 9 5 5 7 7 4 4 4 26 26 26 27 27 27 5 5 5 28 28 28 29 29 29 3 3 4 4 1 1 4 4 9 9 13 13 9 9 12 12 7 7 32 32 10 10 16 16 10 10 14 14 1 1 12 12 2 2 3 3 12 12 34 34 15 15 22 22 15 15 21 21 14 14 35 35 16 16 36 36 17 17 38 38 17 17 39 39 21 21 40 40 22 22 41 41 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 18 18 18 18 19 19 19 19 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 9 9 14 14 7 7 7 7 8 8 8 8 8 8 15 15 15 15 5 5 5 5 5 5 7 7 7 7 9 9 9 9 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 11 11 11 11 10 10 10 10 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 16 16 16 16 18 18 18 18 17 17 17 17 19 19 19 19 21 21 21 21 22 22 22 22 20 20 20 20 20 20 20 20 23 23 23 23 24 24 24 24 25 25 25 25 25 25 25 25 4 10 12 18 4 11 4 11 6 30 31 6 30 31 2 17 2 17 6 26 27 6 26 27 3 11 3 11 1 10 1 10 8 28 29 8 28 29 8 28 29 3 30 31 3 30 31 3 30 31 13 32 13 32 12 13 12 13 14 16 14 16 11 33 11 33 10 33 10 33 1 18 1 18 19 34 19 34 20 35 20 35 21 22 21 22 20 36 20 36 23 38 23 38 24 39 24 39 19 37 19 37 18 37 18 37 25 40 25 40 25 41 25 41 24 42 24 42 23 42 23 42 -179.7292 0.0774 -0.0864 179.9323 -19.4717 159.2597 151.911 -29.3576 51.0438 -69.6831 173.6141 -120.4669 118.8062 2.1034 4.7673 -176.8365 175.648 -5.9558 -11.4716 110.9464 -134.2535 169.0953 -68.4867 46.3134 -0.7995 -179.5216 178.6589 -0.0633 -0.5308 179.6872 179.9879 0.206 41.7676 163.513 -79.617 -79.8295 41.9159 158.7858 164.1866 -74.068 42.8019 -62.2297 57.0031 174.8759 175.8163 -64.9508 52.922 59.1413 178.3742 -63.753 -178.9087 2.2058 -0.204 -179.0895 -0.0405 -179.8862 179.7638 -0.0819 -0.0135 -179.9435 179.793 -0.137 -0.191 179.8219 -179.9794 0.0335 0.3323 -179.6806 179.2257 -0.7872 0.0635 -179.955 -179.9925 -0.011 179.9471 -0.0144 0.0239 -179.9375 179.972 -0.0523 -0.0071 179.9686 -83.8836 92.5379 97.7244 -85.8541 -0.0198 -179.9868 179.9416 -0.0255 176.9716 -2.4214 0.5845 -178.8084 -176.9084 2.5833 -0.5335 178.9583 0.0119 179.9949 -179.9637 0.0193 0.0013 -179.9816 179.9684 -0.0146 -0.249 -179.8462 179.1432 -0.4539 0.1467 179.7939 -179.3445 0.3027 -0.1319 -179.802 179.4645 -0.2056 0.1835 179.8536 -179.4631 0.207 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 252 252 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 42 42 42 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= 88147 LenC2= 13947 LenP2D= 44042. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 284 RedAO= T EigKep= 2.60D-04 NBF= 284 NBsUse= 284 1.00D-06 EigRej= -1.00D+00 NBFU= 284 Using GEDIIS/GDIIS optimizer. local minimum Step number 11 out of a maximum of 252 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00427 0.00610 0.00618 0.00993 0.01407 0.01489 0.01657 0.01698 0.01715 0.01787 0.01841 0.01889 0.01906 0.01947 0.02001 0.02037 0.02056 0.02060 0.02072 0.02094 0.02103 0.02106 0.02110 0.02113 0.02118 0.02121 0.02142 0.02144 0.02159 0.02176 0.02178 0.02776 0.03393 0.03450 0.03915 0.04649 0.05100 0.05688 0.06106 0.07761 0.07815 0.09016 0.09338 0.10324 0.11965 0.15580 0.15958 0.15983 0.15999 0.16000 0.16000 0.16002 0.16004 0.16006 0.16036 0.16058 0.18404 0.19918 0.21426 0.21990 0.22004 0.22161 0.22598 0.22660 0.23413 0.24397 0.24527 0.24767 0.24955 0.25008 0.25066 0.25638 0.27037 0.27382 0.29183 0.30879 0.32074 0.32308 0.32387 0.32427 0.32533 0.32633 0.32756 0.33035 0.34182 0.34797 0.34810 0.34830 0.34862 0.34894 0.34903 0.34943 0.34967 0.35099 0.35271 0.35378 0.35610 0.37216 0.39183 0.39466 0.41213 0.41719 0.41935 0.41997 0.42238 0.43149 0.43687 0.43935 0.44411 0.45140 0.45728 0.45823 0.46068 0.46390 0.46620 0.46941 0.47092 0.48960 0.63073 0.82978 RFO step: Lambda=-6.56278039D-07. 1 2 3 0.00159175 0.00000229 0.00000000 0.00000085 0.00000066 0.00000066 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 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 2.69135 2.68582 2.40005 2.72257 2.81736 2.67308 2.87184 2.69817 2.65067 2.90975 2.09533 2.08873 2.91387 2.08913 2.09002 2.70436 2.09466 2.07621 2.68233 2.75961 2.67427 2.65436 2.06042 2.69711 2.67310 2.06825 2.64465 2.85225 2.67021 2.06947 2.68061 2.68301 2.67577 2.06635 2.68763 2.06985 2.06992 2.66525 2.06930 2.66809 2.07146 2.67500 2.07016 2.67300 2.07035 2.07065 1.83379 2.02190 2.12605 2.11606 2.16224 2.10678 2.01416 1.94319 1.90432 1.91162 1.91874 1.93796 1.84527 1.91352 1.92841 1.93174 1.91091 1.90062 1.87809 2.07746 2.09974 2.10455 1.91913 1.91225 1.89569 1.91502 1.93038 1.89100 2.14994 1.94198 2.19122 1.85662 2.05467 2.37189 2.12376 2.07560 2.08367 1.85338 2.35823 2.07158 2.07794 2.11494 2.09030 1.93901 2.18256 2.16162 2.14052 2.08752 2.05463 2.07019 2.11015 2.10285 2.05837 2.13636 2.08208 2.03286 2.12089 2.12943 2.11507 2.08708 2.08104 2.11505 2.08176 2.08638 2.10071 2.07071 2.11159 2.09942 2.09134 2.09198 2.09643 2.09176 2.09493 2.09650 2.09092 2.09575 2.09078 2.09640 2.09594 -3.13079 0.00089 -0.00129 3.14039 -0.29755 2.78687 2.63724 -0.56153 0.88186 -1.22421 2.99641 -2.05421 2.12291 0.06034 -0.24644 2.86035 2.67730 -0.49910 -0.18262 1.93824 -2.33272 2.95928 -1.20305 0.80918 -0.06358 3.13535 3.07773 -0.00653 0.00087 -3.12936 -3.14044 0.01251 0.74384 2.85150 -1.35316 -1.36860 0.73906 2.81759 2.87881 -1.29671 0.78182 -1.10917 0.99523 3.08040 3.05579 -1.12300 0.96217 1.00669 3.11108 -1.08693 -3.08447 0.07545 -0.00094 -3.12421 -0.00018 3.14145 3.13122 -0.01035 -0.00061 -3.14036 3.14094 0.00119 0.00179 -3.13866 -3.13976 0.00298 0.00342 -3.13931 3.12660 -0.01612 0.00120 -3.14047 3.14132 -0.00036 3.14014 0.00007 0.00056 -3.13951 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2.64465 2.85192 2.67010 2.06940 2.68044 2.68299 2.67573 2.06626 2.68756 2.06982 2.06987 2.66531 2.06916 2.66808 2.07142 2.67488 2.07013 2.67298 2.07029 2.07060 1.83353 2.02166 2.12603 2.11591 2.16218 2.10691 2.01410 1.94311 1.90453 1.91161 1.91877 1.93785 1.84524 1.91366 1.92845 1.93168 1.91077 1.90067 1.87805 2.07785 2.09911 2.10477 1.91908 1.91217 1.89605 1.91512 1.93015 1.89090 2.15000 1.94211 2.19104 1.85656 2.05479 2.37183 2.12375 2.07544 2.08385 1.85336 2.35818 2.07164 2.07787 2.11484 2.09047 1.93921 2.18242 2.16156 2.14042 2.08722 2.05497 2.07018 2.11004 2.10296 2.05878 2.13589 2.08213 2.03281 2.12081 2.12956 2.11504 2.08719 2.08095 2.11514 2.08187 2.08618 2.10071 2.07073 2.11158 2.09937 2.09123 2.09215 2.09641 2.09183 2.09488 2.09651 2.09088 2.09578 2.09080 2.09632 2.09600 -3.13078 0.00128 -0.00148 3.14016 -0.29710 2.78676 2.63548 -0.56384 0.88140 -1.22472 2.99586 -2.05250 2.12458 0.06196 -0.24560 2.85944 2.67580 -0.50234 -0.18254 1.93844 -2.33244 2.95938 -1.20282 0.80949 -0.06392 3.13559 3.07735 -0.00631 0.00114 -3.12954 -3.14015 0.01236 0.74394 2.85155 -1.35316 -1.36873 0.73888 2.81735 2.87877 -1.29681 0.78166 -1.10917 0.99516 3.08013 3.05574 -1.12312 0.96185 1.00674 3.11107 -1.08715 -3.08415 0.07606 -0.00119 -3.12417 -0.00061 3.14114 3.13118 -0.01026 -0.00031 -3.14007 3.14108 0.00132 0.00169 -3.13898 -3.13968 0.00283 0.00359 -3.13890 3.12648 -0.01601 0.00113 -3.14050 3.14125 -0.00039 3.14014 0.00001 0.00055 -3.13957 3.14144 -0.00093 -0.00010 3.14072 -0.66114 2.35840 2.51584 -0.74781 -0.00025 -3.14108 3.13988 -0.00095 3.05438 -0.06776 0.03096 -3.09117 -3.03151 0.07860 -0.01354 3.09657 0.00041 3.14134 -3.14040 0.00052 -0.00025 -3.14117 3.14059 -0.00033 -0.02388 3.12965 3.09780 -0.03186 -0.01097 3.12352 -3.12106 0.01343 -0.00086 -3.12995 3.12877 -0.00031 0.01824 -3.13586 -3.11623 0.01286 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000195 0.000039 0.008786 0.001592 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -7.707558e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 1 1 2 3 3 3 4 4 4 5 5 5 6 6 6 7 8 8 9 10 10 11 11 12 12 13 14 15 16 16 17 17 18 18 19 19 20 21 21 22 22 23 23 24 24 25 9 14 15 7 8 15 5 7 9 6 26 27 8 28 29 11 30 31 10 12 13 13 32 14 16 33 18 17 19 34 21 22 20 35 20 36 37 23 38 24 39 25 40 25 41 42 1.4242 1.4213 1.27 1.4407 1.4909 1.4145 1.5197 1.4278 1.4027 1.5398 1.1088 1.1053 1.542 1.1055 1.106 1.4311 1.1084 1.0987 1.4194 1.4603 1.4152 1.4046 1.0903 1.4273 1.4145 1.0945 1.3995 1.5093 1.413 1.0951 1.4185 1.4198 1.416 1.0935 1.4222 1.0953 1.0954 1.4104 1.095 1.4119 1.0962 1.4155 1.0955 1.4145 1.0956 1.0957 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0002|-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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 = -0.0001|-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 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 9 7 7 8 5 5 7 4 4 4 6 6 26 5 5 5 8 8 28 3 3 4 3 3 3 6 6 30 1 1 4 9 9 12 7 7 13 10 10 14 10 10 11 1 1 12 2 2 3 12 12 19 15 15 21 14 14 20 16 16 20 18 18 19 17 17 23 17 17 24 21 21 25 22 22 25 23 23 24 1 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 14 8 15 15 7 9 9 6 26 27 26 27 27 8 28 29 28 29 29 4 11 11 6 30 31 30 31 31 4 10 10 12 13 13 13 32 32 14 16 16 11 33 33 12 18 18 3 17 17 19 34 34 21 22 22 20 35 35 20 36 36 19 37 37 23 38 38 24 39 39 25 40 40 25 41 41 24 42 42 105.0686 115.8463 121.8137 121.2415 123.887 120.7098 115.4031 111.3364 109.1093 109.5278 109.936 111.0369 105.7262 109.6366 110.4896 110.6804 109.4872 108.8977 107.6064 119.0297 120.3065 120.5817 109.9583 109.5636 108.6153 109.7224 110.6024 108.3466 123.1825 111.2674 125.5474 106.3765 117.7241 135.8994 121.6828 118.9233 119.3857 106.1906 135.1165 118.6928 119.0575 121.1769 119.7656 111.0969 125.0514 123.8518 122.6427 119.606 117.7215 118.613 120.9028 120.4842 117.936 122.4044 119.2942 116.4744 121.5182 122.0074 121.1844 119.5807 119.2348 121.1836 119.2759 119.5405 120.3621 118.643 120.9853 120.288 119.8248 119.8616 120.1164 119.8491 120.0307 120.1207 119.8006 120.0775 119.793 120.1147 120.0886 -DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0002|-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 = -0.0001|-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 = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0002|-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|-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 14 14 9 9 8 8 15 15 7 7 7 15 15 15 7 7 8 8 7 7 7 9 9 9 5 5 9 9 5 5 7 7 4 4 4 26 26 26 27 27 27 5 5 5 28 28 28 29 29 29 3 3 4 4 1 1 4 4 9 9 13 13 9 9 12 12 7 7 32 32 10 10 16 16 10 10 14 14 1 1 12 12 2 2 3 3 12 12 34 34 15 15 22 22 15 15 21 21 14 14 35 35 16 16 36 36 17 17 38 38 17 17 39 39 21 21 40 40 22 22 41 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 18 18 18 18 19 19 19 19 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 9 9 14 14 7 7 7 7 8 8 8 8 8 8 15 15 15 15 5 5 5 5 5 5 7 7 7 7 9 9 9 9 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 11 11 11 11 10 10 10 10 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 16 16 16 16 18 18 18 18 17 17 17 17 19 19 19 19 21 21 21 21 22 22 22 22 20 20 20 20 20 20 20 20 23 23 23 23 24 24 24 24 25 25 25 25 25 25 25 4 10 12 18 4 11 4 11 6 30 31 6 30 31 2 17 2 17 6 26 27 6 26 27 3 11 3 11 1 10 1 10 8 28 29 8 28 29 8 28 29 3 30 31 3 30 31 3 30 31 13 32 13 32 12 13 12 13 14 16 14 16 11 33 11 33 10 33 10 33 1 18 1 18 19 34 19 34 20 35 20 35 21 22 21 22 20 36 20 36 23 38 23 38 24 39 24 39 19 37 19 37 18 37 18 37 25 40 25 40 25 41 25 41 24 42 24 42 23 42 23 -179.381 0.0509 -0.074 179.9309 -17.0484 159.6758 151.1024 -32.1733 50.5267 -70.142 171.6815 -117.6976 121.6338 3.4572 -14.12 163.8861 153.3977 -28.5962 -10.4632 111.0531 -133.6549 169.554 -68.9297 46.3623 -3.6429 179.6421 176.3407 -0.3743 0.0501 -179.2992 -179.934 0.7166 42.6187 163.3789 -77.5301 -78.415 42.3452 161.4361 164.9436 -74.2962 44.7948 -63.5506 57.0223 176.4939 175.0839 -64.3432 55.1283 57.679 178.2519 -62.2765 -176.7268 4.323 -0.0539 -179.0041 -0.0102 179.9916 179.4055 -0.5927 -0.0349 -179.9296 179.9628 0.0681 0.1025 -179.8317 -179.8951 0.1708 0.1957 -179.8692 179.1411 -0.9238 0.0689 -179.9359 179.9842 -0.0206 179.9167 0.0043 0.032 -179.8805 179.9864 -0.0548 -0.0082 179.9506 -37.8958 135.1092 144.0353 -42.9597 -0.016 -179.9696 179.8968 -0.0567 174.9924 -3.889 1.7631 -177.1183 -173.681 4.4754 -0.7675 177.3889 0.025 179.9829 -179.9336 0.0243 -0.0135 -179.9713 179.9402 -0.0176 -1.3571 179.345 177.4977 -1.8002 -0.6341 178.9685 -178.7899 0.8127 -0.0581 -179.3536 179.2385 -0.057 1.0509 -179.6533 -178.5505 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 310.2408999999998 AuxInfo=1/0/N:25,23,24,19,20,6,21,22,16,5,18,13,11,8,17,12,10,4,7,14,9,15,3,2,1/E:(2,3)(7,8)/CRV:1.3,2.3,3.3,4.3,5.3,7.3,8.3,9.3,11.3,12.3,13.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,24.1/rA:42OO1NC3CCC3CC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;s4;s5;s3s4;s3s6;s1s4;s9;s7;s10;s10s11;s1s12;s2s3;s12;s15;s14;s16;s18s19;s17;s17;s21;s22;s23s24;s5;s5;s6;s6;s8;s8;s11;s13;s16;s18;s19;s20;s21;s22;s23;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.413961 0.000000 4.927589 2.299224 0.000000 2.470901 4.181472 2.462188 0.000000 2.932346 5.030663 2.958062 1.498303 0.000000 4.431253 4.574345 2.483408 2.512797 1.530788 0.000000 3.712997 2.837412 1.439841 1.420000 2.579958 2.895356 0.000000 5.123711 3.653491 1.494484 2.802117 2.506994 1.533913 2.480223 0.000000 1.411937 5.049731 3.700637 1.391757 2.507747 3.809655 2.376767 4.177285 0.000000 2.349497 5.026013 4.250759 2.493313 3.850476 4.998293 2.811305 5.084285 1.424733 0.000000 4.148458 2.733331 2.474138 2.465575 3.866326 4.305225 1.413890 3.767884 2.744022 2.399111 0.000000 2.352183 6.443635 5.661840 3.647203 4.775062 6.103806 4.225245 6.375847 2.298227 1.452726 3.825391 0.000000 3.640648 4.008962 3.763498 2.879376 4.376587 5.188461 2.454754 4.909507 2.420689 1.391988 1.395265 2.632976 0.000000 1.411944 7.107983 5.933109 3.580585 4.303877 5.775459 4.577051 6.339770 2.234415 2.298431 4.604156 1.429267 3.682495 0.000000 6.148477 1.216288 1.415368 3.732170 4.285870 3.593701 2.505651 2.537134 4.852136 5.148577 2.979605 6.592329 4.358736 7.043969 0.000000 3.643813 7.385029 6.873825 5.004718 6.165596 7.480020 5.436727 7.688401 3.680628 2.631535 4.790100 1.390757 3.436886 2.426779 7.687538 0.000000 7.360056 2.379394 2.481567 4.897372 5.092371 4.007695 3.837672 2.867807 6.145720 6.584736 4.458603 8.022382 5.845697 8.370492 1.501696 9.156982 0.000000 2.475369 8.483056 7.275858 4.872061 5.383738 6.890236 5.945101 7.581071 3.579325 3.639307 5.982950 2.484855 4.997977 1.386701 8.410507 2.871718 9.714828 0.000000 4.147165 8.712456 8.058786 5.986778 6.958100 8.371506 6.621124 8.741120 4.601401 3.825150 6.112957 2.397664 4.794430 2.742941 8.955053 1.402101 10.402722 2.448089 0.000000 3.702143 9.187807 8.229269 5.932980 6.633463 8.120359 6.831121 8.695088 4.562105 4.209285 6.606372 2.796401 5.423810 2.363493 9.266922 2.448338 10.646898 1.401780 1.402754 0.000000 7.939340 3.209837 3.386866 5.555610 5.535283 4.273180 4.679452 3.542047 6.825536 7.371060 5.401855 8.765309 6.735110 9.009959 2.506441 9.929216 1.400265 10.310155 11.126839 11.294681 0.000000 8.183394 3.273275 3.296143 5.724144 5.896179 4.824425 4.642982 3.454526 6.962038 7.359703 5.174169 8.801918 6.560438 9.182543 2.510869 9.908287 1.400444 10.530520 11.172627 11.447141 2.434071 0.000000 9.204949 4.476264 4.633985 6.821617 6.643908 5.254139 5.992890 4.528863 8.133158 8.729194 6.740586 10.125650 8.094068 10.326079 3.789002 11.305163 2.416769 11.611460 12.496949 12.633259 1.397989 2.803048 0.000000 9.415760 4.521404 4.568481 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5.361833 6.946196 6.217611 6.458313 4.480317 8.335208 4.617292 7.458326 9.135068 8.756856 4.754070 5.275978 5.504179 5.959877 6.060463 2.422297 2.621676 0.000000 4.796600 4.407681 2.731428 2.935509 2.176653 1.108378 3.184523 2.179687 4.160191 5.267864 4.501513 6.373345 5.398138 6.088174 3.530793 7.719113 3.898638 7.196003 8.620928 8.396858 3.848100 4.953233 4.868507 5.779166 5.741975 3.078355 2.419115 1.769250 0.000000 5.131241 4.283932 2.122715 3.010446 2.736558 2.189004 2.809136 1.114900 4.254509 5.142452 3.985557 6.371735 5.023174 6.312564 3.232934 7.661859 3.567963 7.517044 8.681507 8.619330 4.438751 3.785071 5.309278 4.778875 5.453694 2.731960 3.809042 2.562100 3.108122 0.000000 6.203085 3.847447 2.157280 3.879720 3.477626 2.184922 3.426899 1.110557 5.264133 6.135348 4.611579 7.454448 5.852200 7.433524 2.633691 8.754981 2.335627 8.669312 9.829516 9.792233 2.842571 2.796124 3.602564 3.566796 3.909763 3.878773 4.328511 2.481895 2.551286 1.786374 0.000000 5.243978 2.101364 2.693548 3.452010 4.750222 4.925955 2.173663 4.128688 3.840009 3.387933 1.096091 4.756471 2.148918 5.649048 2.675822 5.566188 4.104341 7.016363 6.937857 7.552849 5.127319 4.716187 6.418676 6.096192 6.828381 5.331768 5.472277 5.972593 5.053167 4.379764 4.776855 0.000000 4.509973 4.444897 4.635205 3.968086 5.465345 6.244739 3.439667 5.874625 3.419450 2.161118 2.162014 2.985051 1.088767 4.271432 5.013911 3.348497 6.497524 5.467100 4.750363 5.629239 7.417540 7.148762 8.765712 8.540057 9.261633 5.905789 5.912587 7.284018 6.416529 5.968482 6.763428 2.474700 0.000000 4.511327 7.240159 7.040594 5.474089 6.772956 7.977183 5.639690 8.013936 4.267748 2.983622 4.743478 2.159652 3.348640 3.424372 7.693097 1.087647 9.186576 3.959314 2.171983 3.434704 10.010661 9.894821 11.389756 11.288299 11.971040 7.009291 6.874247 8.899925 8.186389 8.001536 9.040626 5.339301 2.917967 0.000000 2.768186 9.092560 7.695708 5.237104 5.453684 6.957593 6.457550 7.808711 4.092792 4.457174 6.696034 3.470301 5.845747 2.165910 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1.490881 2.811416 2.518788 1.541956 2.484198 0.000000 1.424204 5.062900 3.718024 1.402676 2.540525 3.838303 2.392579 4.194588 0.000000 2.347263 5.104583 4.283005 2.509444 3.883648 5.027539 2.843646 5.111413 1.419427 0.000000 4.174949 2.863576 2.490895 2.483098 3.903500 4.323089 1.431084 3.787866 2.757857 2.430334 0.000000 2.348910 6.518951 5.700139 3.669885 4.810505 6.139484 4.264266 6.406967 2.305680 1.460321 3.864404 0.000000 3.658781 4.126818 3.785548 2.895435 4.414078 5.212025 2.476386 4.931602 2.426195 1.415161 1.404625 2.665208 0.000000 1.421275 7.147369 5.975104 3.611711 4.344831 5.821688 4.620169 6.375570 2.258508 2.309090 4.647149 1.427250 3.716354 0.000000 6.165940 1.270049 1.414534 3.731115 4.287967 3.572104 2.495044 2.532031 4.860901 5.177584 2.986135 6.628998 4.376212 7.081096 0.000000 3.666405 7.493646 6.931290 5.049006 6.224707 7.537798 5.494254 7.740687 3.710165 2.657201 4.841496 1.414541 3.478866 2.444703 7.743458 0.000000 7.451590 2.405245 2.503065 4.969104 5.243631 4.209136 3.833946 2.961537 6.197159 6.592626 4.379540 8.046676 5.784015 8.445863 1.509343 9.173845 0.000000 2.502653 8.525652 7.330859 4.916932 5.436483 6.951600 6.001179 7.629704 3.618070 3.662041 6.038318 2.494180 5.043476 1.399491 8.460653 2.887041 9.814947 0.000000 4.188978 8.816443 8.130303 6.047427 7.032345 8.447255 6.693103 8.807832 4.650194 3.863755 6.178046 2.431444 4.849193 2.776487 9.023765 1.413015 10.452719 2.472471 0.000000 3.743652 9.267686 8.302061 5.994388 6.703525 8.196777 6.905057 8.760937 4.614984 4.249836 6.677767 2.826960 5.485404 2.393807 9.336519 2.469920 10.736718 1.415958 1.422230 0.000000 8.546639 2.907465 3.701137 6.086896 6.292556 5.128384 4.973909 4.112389 7.306214 7.674574 5.442344 9.120291 6.822525 9.536259 2.509262 10.216596 1.418520 10.898827 11.504796 11.810175 0.000000 7.856932 3.595563 3.063047 5.421432 5.596232 4.592976 4.377584 3.132058 6.650207 7.085807 4.953686 8.516205 6.320484 8.873860 2.567235 9.649780 1.419789 10.222085 10.908185 11.162988 2.449259 0.000000 9.813029 4.268211 4.907357 7.333567 7.423065 6.155564 6.247917 5.084670 8.591779 8.988810 6.729606 10.441944 8.122038 10.839411 3.814375 11.542338 2.454369 12.199666 12.836112 13.133179 1.410392 2.826446 0.000000 9.224408 4.760460 4.450150 6.797086 6.852844 5.729630 5.787026 4.340934 8.045411 8.492301 6.338892 9.919630 7.702826 10.265285 3.853104 11.042992 2.455860 11.603512 12.304499 12.557011 2.826049 1.411890 2.448324 0.000000 10.119069 5.036049 5.212844 7.642913 7.670500 6.418313 6.592652 5.181908 8.919791 9.353352 7.115236 10.804290 8.510632 11.171387 4.342578 11.920967 2.837812 12.524372 13.205908 13.479229 2.448772 2.449203 1.415549 1.414488 0.000000 3.047662 5.798362 3.604006 2.154587 1.108802 2.182802 3.251256 2.919216 2.898024 4.241598 4.475525 5.020008 4.883530 4.416198 4.992629 6.411199 5.812314 5.388440 7.118468 6.688662 6.963567 5.912632 7.996355 7.110675 8.063981 0.000000 2.757566 5.616771 3.869198 2.157358 1.105310 2.194196 3.377194 3.477453 2.755781 4.132115 4.560746 4.824740 4.873360 4.139981 5.073137 6.213388 6.085004 5.069263 6.869483 6.390698 7.006858 6.565539 8.169453 7.804934 8.526948 1.765081 0.000000 5.104321 5.434452 3.437263 3.469059 2.187413 1.105519 3.951064 2.176497 4.694440 5.967832 5.382059 6.986502 6.245109 6.510328 4.452159 8.398741 4.818206 7.526627 9.217854 8.839872 5.663152 5.015516 6.514966 5.975908 6.655763 2.423937 2.637636 0.000000 4.840412 4.157181 2.700781 2.934052 2.190192 1.105989 3.147662 2.169221 4.180599 5.278724 4.477010 6.399475 5.388958 6.138031 3.462904 7.764487 4.157846 7.267995 8.691669 8.478468 4.824847 4.845081 5.922462 5.950950 6.417458 3.087210 2.456717 1.784672 0.000000 5.137459 4.414218 2.134975 3.019918 2.732456 2.181709 2.837752 1.108449 4.269248 5.178206 4.036259 6.405305 5.067703 6.339097 3.258255 7.719858 3.562081 7.551634 8.748016 8.676281 4.841989 3.306868 5.676510 4.450139 5.516649 2.705444 3.800178 2.540390 3.088420 0.000000 6.213759 3.795956 2.115556 3.869661 3.481529 2.185634 3.396514 1.098684 5.262973 6.137736 4.592700 7.464398 5.840885 7.455049 2.581613 8.783966 2.446089 8.706953 9.876337 9.843661 3.424900 2.554876 4.220810 3.564887 4.281079 3.871870 4.337237 2.489192 2.525992 1.789533 0.000000 5.264924 2.324949 2.702245 3.460606 4.776440 4.930272 2.178557 4.140594 3.848025 3.418184 1.090329 4.796917 2.159807 5.689188 2.681513 5.620434 3.954686 7.069105 7.004004 7.623855 4.923086 4.564784 6.163844 5.876384 6.572163 5.362437 5.487147 5.977867 5.008115 4.431586 4.746181 0.000000 4.537982 4.590910 4.656755 3.989720 5.508530 6.270693 3.462309 5.897373 3.433559 2.191845 2.167317 3.031489 1.094473 4.315938 5.031699 3.401294 6.394979 5.523197 4.813950 5.701570 7.362939 6.932418 8.636572 8.267840 9.040850 5.958062 5.947094 7.314088 6.406974 6.017533 6.749576 2.483035 0.000000 4.537434 7.376985 7.100286 5.520033 6.835860 8.035685 5.698538 8.069376 4.297170 3.013046 4.793797 2.188921 3.389595 3.448290 7.752643 1.095117 9.172227 3.982106 2.183095 3.461875 10.174620 9.664743 11.486904 11.034959 11.881593 7.083493 6.926992 8.963980 8.225034 8.069626 9.068910 5.395379 2.969506 0.000000 2.796960 9.115025 7.749054 5.281032 5.501461 7.018167 6.512415 7.854769 4.133728 4.482163 6.753069 3.483576 5.894003 2.180420 8.950287 3.980436 10.248195 1.093468 3.472762 2.200432 11.326598 10.624065 12.599800 11.978421 12.901539 5.353832 5.001340 7.451311 7.357725 7.758453 8.910642 7.818478 6.476506 5.075526 0.000000 5.284019 9.631185 9.084773 7.084711 8.112796 9.511888 7.645623 9.825921 5.696979 4.801991 7.010414 3.426073 5.634935 3.871629 9.913000 2.173562 11.347063 3.454634 1.095316 2.178090 12.380262 11.806973 13.712223 13.196142 14.091738 8.200488 7.956618 10.299696 9.738319 9.760027 10.886970 7.754359 5.422622 2.509286 4.368212 0.000000 4.658803 10.346416 9.351473 7.003226 7.606354 9.116865 7.967790 9.749852 5.644835 5.342741 7.771711 3.922159 6.578645 3.392525 10.407074 3.454083 11.801304 2.172932 2.181443 1.095353 12.873079 12.215758 14.195308 13.605103 14.536730 7.536456 7.220328 9.698317 9.400429 9.644765 10.832641 8.718988 6.765932 4.355686 2.531329 2.497225 0.000000 8.514988 2.658919 3.941492 6.138482 6.407109 5.306412 5.047347 4.525204 7.285418 7.599028 5.433871 9.011224 6.746433 9.453319 2.677667 10.068544 2.168051 10.800408 11.347878 11.675663 1.095027 3.434141 2.185973 3.920378 3.447222 7.211048 6.990210 5.927455 4.794703 5.398345 3.965095 4.920692 7.249734 10.008923 11.246893 12.201981 12.731286 0.000000 7.263585 3.890532 2.833231 4.932469 5.154820 4.366871 3.973526 2.829358 6.093097 6.530565 4.555137 7.916972 5.839484 8.252836 2.793917 9.045705 2.182994 9.576914 10.272610 10.508046 3.443230 1.096169 3.922341 2.176284 3.441200 5.311567 6.201567 4.794954 4.844335 2.662999 2.564165 4.288831 6.477021 9.091732 9.977966 11.171468 11.547362 4.337778 0.000000 10.676269 4.954327 5.837072 8.217437 8.284038 6.979297 7.143165 6.031305 9.464372 9.845233 7.589668 11.289600 8.962122 11.695812 4.681970 12.370572 3.445237 13.049897 13.666362 13.975160 2.174233 3.921921 1.095481 3.441711 2.180827 8.915379 8.955842 7.311990 6.624202 6.691725 5.147653 6.993656 9.440977 12.293877 13.447280 14.530067 15.034707 2.519572 5.017770 0.000000 9.700628 5.693011 5.145639 7.353788 7.363251 6.307037 6.416206 4.895016 8.569337 9.026935 6.963976 10.418094 8.275794 10.736508 4.736933 11.530269 3.446672 12.045963 12.766587 13.000005 3.921446 2.175141 3.442211 1.095581 2.180456 7.468361 8.362315 6.448899 6.673921 4.770235 4.179732 6.535350 8.831110 11.531876 12.399060 13.652622 14.031745 5.015495 2.502202 4.348666 0.000000 11.171510 6.101739 6.289440 8.703147 8.674469 7.387006 7.673332 6.176003 9.988245 10.430480 8.190271 11.879250 9.580855 12.237462 5.437838 12.992233 3.933554 13.584589 14.277934 14.548006 3.441553 3.442005 2.181944 2.180708 1.095741 9.022247 9.528576 7.533077 7.397135 6.449430 5.234768 7.625280 10.090593 12.942621 13.945484 15.160808 15.602768 4.354954 4.345781 2.513568 2.512928 0.000000 0.7775548 0.0933088 0.0870681 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= 265 265 265 265 265 MxSgAt= 42 MxSgA2= 42. 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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= 88147 LenC2= 13880 LenP2D= 43723. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 284 RedAO= T EigKep= 2.89D-04 NBF= 284 NBsUse= 284 1.00D-06 EigRej= -1.00D+00 NBFU= 284 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= 265 265 265 265 266 MxSgAt= 42 MxSgA2= 42. 1 Closed 1 0 1 -1051.98236175239 -1051.93263485314 0.049726899254 -1052.21667338561 -0.284038532474 -1052.29360179789 -0.076928412281 -1052.36636909690 -0.072767299004 -1052.37153504623 -0.005165949337 -1052.37277341421 -0.001238367976 -1052.37290551260 -0.000132098387 -1052.37292562165 -0.000020109052 -1052.37297515009 -0.000049528443 -1052.37298703965 -0.000011889558 -1052.37298419869 0.000002840959 -1052.37298761262 -0.000003413926 -1052.37298770242 -0.000000089799 -1052.37298770633 -0.000000003914 -1052.37298770645 -0.000000000120 -1052.37298770650 -0.000000000047 -1052.37298770648 0.000000000019 -1052.37298771 18 1.048026729216e+03 -6.413116838121e+03 2.330912706960e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 264010 IEndB= 264010 NGot= 402653184 MDV= 402486755 LenX= 402486755 LenY= 402405658 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. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. -4.81766778e-01 -1.23274004e+00 -3.95802365e-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 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.000630514 -0.002285845 0.000159955 0.009285886 0.069260316 0.024373322 -0.005857282 -0.011477562 0.001224854 0.001091817 0.001207773 -0.000337352 0.003723956 -0.013374901 0.002832806 -0.002323835 -0.004926468 0.003283046 -0.010429582 -0.001573905 -0.000780914 -0.005449831 0.000129967 -0.004953744 -0.001683878 0.009256570 -0.001913841 0.008820332 -0.014205156 0.002765024 -0.006599176 0.016931008 -0.003418200 -0.010759452 -0.014541196 0.001397519 -0.000508201 0.008060337 -0.001206627 -0.001516172 0.001921616 -0.000324000 -0.002760465 -0.058900434 -0.022009719 0.004150624 0.009784355 -0.001024027 0.011383494 0.000536996 -0.000106886 -0.001131937 -0.004723835 0.000554069 0.006210082 0.010560930 -0.001037477 0.011528336 -0.005884851 0.001237580 0.001722797 -0.000294314 0.007111400 0.001452963 0.002474411 -0.006511920 -0.004404867 -0.003041877 0.009301684 -0.005465580 0.001386770 -0.009163224 -0.011406494 -0.003252232 -0.000385513 -0.001080085 0.000272583 0.001426172 -0.000952129 0.001107416 -0.003062632 0.000055731 0.000169426 -0.001632063 -0.001107314 0.002321482 -0.001627593 0.000324595 -0.000847236 0.003885752 0.007150961 0.005153594 0.000626072 0.003306512 -0.005081120 0.000212696 -0.000075382 0.004014486 -0.000758598 0.000144031 0.005075985 -0.000591778 0.000576818 -0.005343963 0.000684239 0.003679507 0.002559288 -0.000155061 0.003634315 -0.000974661 0.000276573 0.002220454 -0.000176909 0.002885552 0.002052341 0.000994457 -0.003066877 -0.001999497 -0.001455607 0.003505576 -0.002347953 0.000319255 -0.003599846 -0.004025927 -0.001136948 -0.000075998 0.069260316 0.009982401 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1052.38510684265 -1052.38568568982 -0.000578847169 -1052.38567658795 0.000009101867 -1052.38569118426 -0.000014596309 -1052.38576828880 -0.000077104542 -1052.38577829806 -0.000010009261 -1052.38576825312 0.000010044945 -1052.38578010765 -0.000011854529 -1052.38578057379 -0.000000466145 -1052.38578057499 -0.000000001201 -1052.38578057509 -0.000000000092 -1052.38578057511 -0.000000000024 -1052.38578058 12 1.047121367395e+03 -6.376850767411e+03 2.313336401155e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 264010 IEndB= 264010 NGot= 402653184 MDV= 402486755 LenX= 402486755 LenY= 402405658 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. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 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 V V V V V V V -18.820191 -18.738390 -14.046665 -10.005778 -9.963083 -9.960354 -9.953726 -9.944415 -9.927778 -9.923242 -9.920702 -9.919876 -9.919363 -9.918635 -9.916772 -9.915972 -9.915692 -9.913527 -9.912724 -9.912033 -9.910431 -9.910033 -9.909798 -9.907936 -9.901700 -1.007024 -0.951941 -0.872061 -0.789794 -0.784750 -0.779822 -0.739338 -0.717856 -0.698866 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1.298786 1.330830 1.344295 1.417516 1.462256 1.478585 1.483581 1.540920 1.696412 1.789794 22.272673 22.320213 22.451465 22.497638 22.523698 22.540453 22.547405 22.566716 22.574870 22.584831 22.606479 22.612746 22.644920 22.656143 22.672590 22.675154 22.678766 22.723791 22.754753 22.765868 22.785895 22.835565 31.548364 41.548751 41.563029 29.115958 29.117071 22.045645 15.956655 15.953258 15.951607 15.955625 15.957860 15.953665 15.953010 15.954415 15.952150 15.956081 15.955879 15.955702 15.951464 15.954680 15.954492 15.955115 15.956548 15.956849 15.956992 15.954680 15.956231 15.954048 2.470008 2.420171 2.025978 1.532604 1.619180 1.558701 1.487810 1.605038 1.649808 1.662720 1.615719 1.725237 1.734593 1.630400 1.534006 1.568229 1.608378 1.510278 1.483456 1.580257 1.585826 1.395776 1.225026 1.273687 1.299417 1.436013 1.411198 1.455187 1.415059 1.301709 1.325888 1.269296 1.280766 1.323606 1.359648 1.247094 1.450013 1.211471 1.735371 1.580857 1.441969 1.539296 1.325301 1.410665 1.547318 1.353219 1.473971 1.329162 1.401952 1.304348 1.315955 1.484243 1.760845 1.327183 1.308575 1.187381 1.206994 1.497238 2.018030 1.849661 1.586222 1.683357 1.489229 1.391582 1.507486 1.651802 1.723692 1.828000 2.122687 1.375535 1.262331 1.436609 1.558942 1.665340 1.795341 1.223008 1.261781 1.326168 1.150555 1.587645 1.306747 1.250176 1.245215 1.223092 1.351979 1.274874 1.487932 1.405710 1.831434 1.375018 1.778539 1.447496 1.794333 1.589118 1.600211 1.164878 1.194908 1.517165 1.194925 1.328994 1.483762 1.343422 1.412838 1.349388 1.406912 1.479861 1.604609 1.371958 1.562038 1.495499 1.333932 1.366905 1.521375 1.664835 1.417783 1.531972 1.637702 1.606495 1.422871 1.608992 1.736138 1.548811 1.799884 1.686292 1.720604 2.003418 1.853157 1.680890 1.801685 2.058636 2.013357 1.721883 1.804566 1.710973 1.592326 1.908379 1.733174 2.055376 1.917154 1.766587 1.685684 1.801227 1.938135 1.858711 2.152422 2.189511 2.331485 2.006385 2.124099 1.981366 1.969611 2.220041 2.137010 1.889135 1.915615 2.038278 1.935430 1.873308 1.949340 2.288572 2.026728 2.358858 2.178442 2.174755 1.973608 2.627979 1.856102 2.495382 2.329413 2.968531 2.255208 2.595166 2.925612 2.173088 2.054768 2.148005 2.359353 2.672584 2.373350 2.708703 2.450659 2.558297 2.171026 2.621575 2.520935 2.509649 2.402160 2.594428 2.619561 2.694613 2.834727 2.908662 2.945442 2.934808 2.839179 2.659733 2.985411 2.891964 2.840379 2.881473 2.891876 2.782800 2.890208 2.905748 2.992379 2.834063 2.857528 2.741954 2.694144 2.853754 2.731291 2.868652 2.879851 2.612432 2.760639 2.688802 2.845414 2.644627 2.850758 2.905758 2.770579 2.835915 2.801867 2.954347 2.716191 3.089394 2.895594 2.856860 2.934524 2.924832 2.895911 4.169702 5.181940 5.478779 57.409380 57.408958 57.407742 57.408554 57.413032 57.408613 57.406373 57.409434 57.401150 57.406754 57.405412 57.399569 57.390731 57.401327 57.396238 57.396187 57.385863 57.393160 57.395863 57.381604 57.390159 57.390133 80.071086 105.840721 105.844588 1.047121367395D+03 PT7276.800S 2018-02-21T05:36:31.000+01:00 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 O O N C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H -0.265287 -0.207169 -0.238963 0.225051 -0.508355 -0.414018 0.292598 -0.410984 -0.014061 0.225238 -0.349320 0.215481 -0.458298 0.169848 0.055753 -0.404786 0.270146 -0.377786 -0.243371 -0.221534 -0.379172 -0.380518 -0.223446 -0.225147 -0.235705 0.235305 0.247180 0.214190 0.224484 0.224952 0.252302 0.290918 0.246556 0.246554 0.259117 0.228133 0.231466 0.249374 0.248315 0.235291 0.235311 0.234359 0.00000 -9.96035 -9.95373 -9.94442 -9.92778 -9.92324 -9.92070 -9.91988 -9.91936 -9.91864 -9.91677 -9.91597 -9.91569 -9.91353 -9.91272 -9.91203 -9.91043 -9.91003 -9.90980 -9.90794 -9.90170 -1.00702 -0.95194 -0.87206 -0.78979 -0.78475 -0.77982 -0.73934 -0.71786 -0.69887 -0.68823 -0.68626 -0.67148 -0.66246 -0.62805 -0.60071 -0.57890 -0.56560 -0.55738 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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 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2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 1.13238 0.85927 0.95234 0.90892 0.97587 1.17881 1.26402 0.19130 0.35057 0.46248 1.13253 0.85916 0.97306 0.87247 1.30790 1.05554 1.00938 0.42108 0.29500 0.31147 1.15920 0.83098 0.81561 0.75889 0.95688 0.98262 1.13388 0.10626 0.13827 0.36490 1.17426 0.81383 0.74263 0.42948 0.90650 0.90513 0.81111 -0.13307 -0.08152 0.22733 1.17422 0.81420 0.72191 0.63918 0.88818 0.86764 0.93111 0.11251 0.12806 0.22734 1.17426 0.81422 0.72083 0.63816 0.86016 0.89953 0.90904 0.05975 0.16462 0.18287 1.17435 0.81390 0.75484 0.40208 0.81102 0.94237 0.82249 -0.11657 -0.12363 0.20444 1.17431 0.81421 0.73253 0.65311 0.95269 0.76002 0.92363 0.17960 0.05222 0.17077 1.17436 0.81359 0.75978 0.45387 0.85725 0.85309 0.84694 -0.03748 0.06475 0.21653 1.17425 0.81381 0.74810 0.43289 0.91071 0.91354 0.81985 -0.10731 -0.14672 0.22841 1.17433 0.81403 0.75021 0.54588 0.93945 0.91519 0.77314 0.10094 0.11241 0.23655 1.17428 0.81383 0.74992 0.42659 0.91475 0.90999 0.80893 -0.10962 -0.13276 0.23302 1.17435 0.81403 0.74592 0.57938 0.91349 0.93912 0.76955 0.09884 0.15092 0.24600 1.17441 0.81376 0.76987 0.35008 0.84588 0.86454 0.83555 -0.07854 0.04842 0.20496 1.17452 0.81397 0.78682 0.28069 0.89483 0.81057 0.78259 0.12066 0.10040 0.15210 1.17437 0.81405 0.74924 0.56094 0.91083 0.93925 0.76480 0.05799 0.18360 0.24114 1.17436 0.81390 0.75208 0.46298 0.89598 0.79126 0.91675 -0.06077 0.23568 -0.22139 1.17432 0.81412 0.74731 0.55513 0.90327 0.94812 0.78458 0.04183 0.14938 0.24769 1.17440 0.81415 0.75314 0.52581 0.92216 0.91734 0.76637 0.07235 0.04070 0.25259 1.17442 0.81416 0.75475 0.53406 0.93287 0.90691 0.75956 0.12874 -0.03389 0.25062 1.17440 0.81401 0.75496 0.56200 0.91838 0.74534 0.94096 0.03609 0.21329 0.20990 1.17439 0.81399 0.75236 0.55561 0.93352 0.75899 0.91845 0.07220 0.23661 0.11491 1.17441 0.81414 0.75534 0.52893 0.92774 0.75687 0.92068 0.06588 0.24030 0.04139 1.17441 0.81414 0.75502 0.52301 0.91393 0.75867 0.93351 -0.01689 0.24553 0.13817 1.17444 0.81416 0.75745 0.53387 0.93990 0.74920 0.90778 0.13522 0.23488 -0.01792 0.51045 0.25674 0.51052 0.23840 0.51262 0.27276 0.51184 0.25789 0.51366 0.26863 0.51471 0.22820 0.51192 0.21124 0.51504 0.24269 0.51525 0.24339 0.51200 0.23508 0.51559 0.25917 0.51532 0.25612 0.51190 0.22130 0.51571 0.23789 0.51542 0.25233 0.51562 0.25285 0.51543 0.25193 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 O O N C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H -0.275954 -0.237587 -0.247502 0.204309 -0.504351 -0.423443 0.314707 -0.413087 -0.002692 0.212474 -0.362130 0.211078 -0.431594 0.171079 0.082854 -0.396197 0.239164 -0.365752 -0.239013 -0.222205 -0.369327 -0.331038 -0.225692 -0.239512 -0.228976 0.232813 0.251080 0.214613 0.230275 0.217708 0.257088 0.276837 0.242262 0.241360 0.252921 0.225241 0.228566 0.266797 0.246398 0.232248 0.231535 0.232642 0.00000 -5.49177846e-01 -1.01584433e+00 -8.14401957e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.3959 -2.5820 -2.0700 3.5917 -116.0965 -138.4398 -146.6013 9.8032 3.6792 -2.7855 17.6160 -4.7273 -12.8888 9.8032 3.6792 -2.7855 -27.7498 20.1946 -30.4754 51.3094 6.6448 -18.4056 -39.4869 -4.3297 -15.7469 -1.0213 -11910.3907 -1449.3399 -507.3133 -33.3505 102.4541 52.9063 -55.3789 177.1302 -40.6221 -2626.3037 -2454.4157 -370.3476 14.1766 60.3215 -18.6641 0 -1052.3857806 7.971E-9 6.705E-5 13.097094,-3.5146197,-9.5824744,7.2884069,2.7354111,-2.0709269 C01 [X(C22H17N1O2)] -0.5491778 -1.0158443 -0.814402 @ 0.000067397 -0.000135037 -0.000015373 -0.000017879 -0.000019344 -0.000082446 -0.000177177 0.000377511 0.000008617 -0.000054486 -0.000013001 0.000014819 0.000005103 0.000116140 -0.000061022 0.000062017 -0.000036954 0.000035790 0.000251531 -0.000069059 0.000045223 -0.000039453 -0.000011242 -0.000045387 -0.000027388 -0.000037351 0.000038914 -0.000038485 0.000131416 -0.000016705 -0.000003445 -0.000118443 -0.000031735 0.000027775 0.000064151 -0.000002097 -0.000041579 -0.000022193 -0.000014449 -0.000048981 0.000034958 -0.000001021 0.000068648 -0.000285961 -0.000070780 0.000018445 -0.000014077 0.000007358 -0.000044685 0.000113803 0.000205420 0.000039564 -0.000041639 -0.000002259 -0.000018522 0.000007999 0.000003182 -0.000036203 0.000011328 0.000007147 0.000110158 0.000005189 -0.000034069 0.000040680 0.000063425 -0.000067443 -0.000065173 0.000006298 -0.000049780 -0.000014742 -0.000029227 -0.000001075 0.000005558 -0.000019228 0.000040683 0.000003634 -0.000016832 0.000021190 0.000016766 -0.000024422 0.000032138 -0.000009164 0.000022303 0.000007690 0.000006024 -0.000012735 0.000006689 -0.000017194 0.000012413 0.000014623 0.000015941 -0.000059324 -0.000013414 -0.000058835 0.000018533 0.000011580 0.000018709 -0.000015505 0.000013295 -0.000015051 -0.000027547 -0.000002379 -0.000025534 0.000036210 0.000003470 0.000000864 -0.000016882 0.000001222 -0.000010752 0.000034115 -0.000001299 -0.000023458 -0.000000205 -0.000051658 0.000003358 -0.000025009 0.000029973 0.000000673 -0.000033112 -0.000010880 0.000009110 0.000009009 0.000016217 0.000016229 0.000019529 0.000010030 310.2408999999998 AuxInfo=1/0/N:25,23,24,19,20,6,21,22,16,5,18,13,11,8,17,12,10,4,7,14,9,15,3,2,1/E:(2,3)(7,8)/CRV:1.3,2.3,3.3,4.3,5.3,7.3,8.3,9.3,11.3,12.3,13.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,24.1/rA:42OO1NC3CCC3CC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;s4;s5;s3s4;s3s6;s1s4;s9;s7;s10;s10s11;s1s12;s2s3;s12;s15;s14;s16;s18s19;s17;s17;s21;s22;s23s24;s5;s5;s6;s6;s8;s8;s11;s13;s16;s18;s19;s20;s21;s22;s23;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2071 CBGUSER 000259315 EM64L-G09RevD.01 21-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 120 C1[X(C22H17NO2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 310.2408999999998 0 1 AuxInfo=1/0/N:25,23,24,19,20,6,21,22,16,5,18,13,11,8,17,12,10,4,7,14,9,15,3,2,1/E:(2,3)(7,8)/CRV:1.3,2.3,3.3,4.3,5.3,7.3,8.3,9.3,11.3,12.3,13.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,24.1/rA:42OO1NC3CCC3CC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;s4;s5;s3s4;s3s6;s1s4;s9;s7;s10;s10s11;s1s12;s2s3;s12;s15;s14;s16;s18s19;s17;s17;s21;s22;s23s24;s5;s5;s6;s6;s8;s8;s11;s13;s16;s18;s19;s20;s21;s22;s23;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-10730.inp" -scrdir="/scratch/" chk=000259315-Freq.chk nprocshared=4 mem=3GB #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 000259315 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 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000456 0.000071 0.024879 0.008408 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -2.109673e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1964.0072755897 284 668 284 86 86 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 42 42 42 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 0 310.2408999999998 AuxInfo=1/0/N:25,23,24,19,20,6,21,22,16,5,18,13,11,8,17,12,10,4,7,14,9,15,3,2,1/E:(2,3)(7,8)/CRV:1.3,2.3,3.3,4.3,5.3,7.3,8.3,9.3,11.3,12.3,13.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,24.1/rA:42OO1NC3CCC3CC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;s4;s5;s3s4;s3s6;s1s4;s9;s7;s10;s10s11;s1s12;s2s3;s12;s15;s14;s16;s18s19;s17;s17;s21;s22;s23s24;s5;s5;s6;s6;s8;s8;s11;s13;s16;s18;s19;s20;s21;s22;s23;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.412802 0.000000 4.952361 2.356274 0.000000 2.486477 4.171991 2.471996 0.000000 2.960477 4.979518 2.975344 1.519711 0.000000 4.466397 4.464836 2.483894 2.526504 1.539775 0.000000 3.737519 2.877060 1.440724 1.427808 2.601499 2.896564 0.000000 5.144769 3.668723 1.490880 2.811415 2.518787 1.541955 2.484198 0.000000 1.424203 5.062900 3.718025 1.402677 2.540524 3.838303 2.392579 4.194588 0.000000 2.347262 5.104583 4.283005 2.509444 3.883647 5.027539 2.843646 5.111412 1.419426 0.000000 4.174949 2.863576 2.490895 2.483098 3.903500 4.323089 1.431084 3.787866 2.757857 2.430334 0.000000 2.348909 6.518951 5.700139 3.669885 4.810505 6.139484 4.264266 6.406966 2.305680 1.460321 3.864404 0.000000 3.658781 4.126818 3.785549 2.895435 4.414077 5.212025 2.476385 4.931602 2.426195 1.415161 1.404625 2.665208 0.000000 1.421274 7.147369 5.975104 3.611711 4.344830 5.821688 4.620169 6.375569 2.258507 2.309090 4.647149 1.427250 3.716354 0.000000 6.165940 1.270050 1.414534 3.731114 4.287966 3.572104 2.495043 2.532031 4.860901 5.177584 2.986135 6.628998 4.376212 7.081096 0.000000 3.666404 7.493646 6.931290 5.049006 6.224706 7.537798 5.494254 7.740687 3.710165 2.657201 4.841496 1.414541 3.478865 2.444703 7.743458 0.000000 7.451590 2.405246 2.503065 4.969104 5.243632 4.209136 3.833947 2.961538 6.197159 6.592626 4.379540 8.046676 5.784015 8.445863 1.509343 9.173845 0.000000 2.502653 8.525653 7.330859 4.916933 5.436483 6.951601 6.001179 7.629705 3.618071 3.662042 6.038319 2.494180 5.043476 1.399492 8.460653 2.887041 9.814947 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6.307037 6.416207 4.895016 8.569337 9.026934 6.963976 10.418094 8.275794 10.736508 4.736933 11.530270 3.446672 12.045964 12.766587 13.000005 3.921446 2.175141 3.442210 1.095581 2.180456 7.468361 8.362316 6.448900 6.673921 4.770236 4.179733 6.535350 8.831110 11.531876 12.399061 13.652622 14.031746 5.015495 2.502203 4.348666 0.000000 11.171509 6.101739 6.289439 8.703147 8.674468 7.387006 7.673332 6.176003 9.988245 10.430479 8.190270 11.879250 9.580854 12.237461 5.437837 12.992232 3.933553 13.584589 14.277933 14.548006 3.441553 3.442004 2.181944 2.180708 1.095741 9.022247 9.528575 7.533077 7.397134 6.449430 5.234767 7.625280 10.090592 12.942620 13.945484 15.160807 15.602768 4.354953 4.345780 2.513567 2.512928 0.000000 C22H17NO2 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 0 310.2408999999998 AuxInfo=1/0/N:25,23,24,19,20,6,21,22,16,5,18,13,11,8,17,12,10,4,7,14,9,15,3,2,1/E:(2,3)(7,8)/CRV:1.3,2.3,3.3,4.3,5.3,7.3,8.3,9.3,11.3,12.3,13.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,24.1/rA:42OO1NC3CCC3CC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;s4;s5;s3s4;s3s6;s1s4;s9;s7;s10;s10s11;s1s12;s2s3;s12;s15;s14;s16;s18s19;s17;s17;s21;s22;s23s24;s5;s5;s6;s6;s8;s8;s11;s13;s16;s18;s19;s20;s21;s22;s23;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.7775549 0.0933088 0.0870681 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= 88147 LenC2= 13880 LenP2D= 43723. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 284 RedAO= T EigKep= 2.89D-04 NBF= 284 NBsUse= 284 1.00D-06 EigRej= -1.00D+00 NBFU= 284 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= 265 265 265 265 265 MxSgAt= 42 MxSgA2= 42. 1 Closed 1 0 1 -1052.01168229368 -1051.90606321174 0.105619081933 -1052.20630007487 -0.300236863126 -1052.31082561784 -0.104525542968 -1052.37775871249 -0.066933094648 -1052.38394656397 -0.006187851481 -1052.38548155037 -0.001534986408 -1052.38565275230 -0.000171201925 -1052.38568281361 -0.000030061312 -1052.38575799349 -0.000075179874 -1052.38577163584 -0.000013642359 -1052.38576605065 0.000005585192 -1052.38577243328 -0.000006382633 -1052.38577268137 -0.000000248090 -1052.38577269062 -0.000000009243 -1052.38577269079 -0.000000000173 -1052.38577269079 0.000000000004 -1052.38577269089 -0.000000000099 -1052.38577269 18 1.047121516521e+03 -6.376851268679e+03 2.313336703878e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 264478 IEndB= 264478 NGot= 402653184 MDV= 402486287 LenX= 402486287 LenY= 402405190 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. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 42. Will process 43 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111111 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= 402652476 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 700000000 NMat= 129 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 129 NMatS0= 129 NMatT0= 0 NMatD0= 129 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 129 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 126 vectors produced by pass 0 Test12= 1.70D-14 1.00D-09 XBig12= 1.13D+03 2.07D+01. AX will form 126 AO Fock derivatives at one time. 126 vectors produced by pass 1 Test12= 1.70D-14 1.00D-09 XBig12= 1.89D+02 2.61D+00. 126 vectors produced by pass 2 Test12= 1.70D-14 1.00D-09 XBig12= 9.04D-01 6.98D-02. 126 vectors produced by pass 3 Test12= 1.70D-14 1.00D-09 XBig12= 4.81D-04 1.39D-03. 100 vectors produced by pass 4 Test12= 1.70D-14 1.00D-09 XBig12= 1.12D-07 2.01D-05. 13 vectors produced by pass 5 Test12= 1.70D-14 1.00D-09 XBig12= 1.03D-11 2.00D-07. 3 vectors produced by pass 6 Test12= 1.70D-14 1.00D-09 XBig12= 3.59D-15 3.84D-09. InvSVY: IOpt=1 It= 1 EMax= 4.26D-14 Solved reduced A of dimension 620 with 129 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 277.73 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 476.292 -2.232 208.357 2.715 6.378 148.549 776.382 9.916 453.749 12.029 32.786 293.649 (Enter /mnt/data/applications/G09/g09/l716.exe) PT6780S 2018-02-21T06:04:57.000+01:00 -18.82019 -18.73840 -14.04666 -10.00578 -9.96308 -9.96035 -9.95371 -9.94441 -9.92778 -9.92324 -9.92071 -9.91987 -9.91937 -9.91864 -9.91678 -9.91597 -9.91570 -9.91352 -9.91272 -9.91203 -9.91043 -9.91003 -9.90979 -9.90793 -9.90169 -1.00702 -0.95194 -0.87206 -0.78979 -0.78475 -0.77982 -0.73934 -0.71785 -0.69887 -0.68823 -0.68626 -0.67148 -0.66246 -0.62805 -0.60070 -0.57890 -0.56560 -0.55738 -0.55233 -0.54475 -0.51570 -0.50750 -0.48524 -0.46826 -0.45812 -0.44741 -0.43956 -0.43104 -0.41756 -0.41503 -0.41298 -0.40331 -0.40027 -0.39755 -0.39282 -0.38580 -0.38418 -0.38005 -0.36449 -0.36251 -0.35368 -0.34591 -0.34295 -0.33169 -0.32678 -0.32342 -0.31773 -0.31129 -0.30892 -0.30857 -0.30647 -0.30380 -0.29249 -0.26830 -0.23975 -0.23757 -0.23070 -0.22847 -0.20660 -0.19806 -0.18412 -0.08076 -0.05817 -0.04854 -0.03478 -0.02683 -0.01508 0.01068 0.05901 0.07502 0.07954 0.08372 0.09009 0.09382 0.09785 0.10616 0.11205 0.11869 0.12286 0.12748 0.12944 0.13153 0.13377 0.14318 0.14854 0.15253 0.15550 0.15785 0.16189 0.16479 0.17235 0.17768 0.18040 0.18491 0.19815 0.20725 0.20909 0.21191 0.21922 0.22069 0.23349 0.23499 0.24590 0.24848 0.25554 0.25857 0.26297 0.26437 0.26551 0.27266 0.27665 0.28629 0.28714 0.29308 0.30114 0.30361 0.30525 0.31070 0.32164 0.33022 0.33327 0.33734 0.34103 0.34583 0.34824 0.35293 0.35651 0.35863 0.36116 0.36530 0.36862 0.37522 0.38141 0.38243 0.38465 0.39016 0.39162 0.39415 0.39982 0.40227 0.40885 0.41280 0.41577 0.42530 0.42999 0.43076 0.43622 0.43947 0.44549 0.44973 0.46242 0.46666 0.48537 0.49027 0.50090 0.50460 0.51065 0.51694 0.52876 0.54439 0.55282 0.56256 0.57339 0.58290 0.59444 0.59974 0.60462 0.60856 0.61116 0.61594 0.62427 0.63137 0.64816 0.65865 0.67018 0.68190 0.69134 0.69845 0.71247 0.71850 0.73110 0.75475 0.76285 0.78133 0.80080 0.82267 0.83887 0.85468 0.86430 0.88700 0.89333 0.90285 0.91258 0.91738 0.93048 0.93900 0.94479 0.96076 0.96238 0.97618 0.98878 0.99404 0.99916 1.01927 1.02884 1.03910 1.06023 1.08924 1.09528 1.10034 1.11752 1.12904 1.13924 1.14107 1.15823 1.15890 1.18125 1.19119 1.21265 1.22470 1.23480 1.24965 1.26422 1.28280 1.29879 1.33084 1.34429 1.41753 1.46225 1.47860 1.48360 1.54094 1.69640 1.78980 22.27268 22.32021 22.45147 22.49764 22.52370 22.54046 22.54740 22.56672 22.57487 22.58484 22.60649 22.61275 22.64492 22.65615 22.67259 22.67516 22.67877 22.72380 22.75476 22.76586 22.78590 22.83557 31.54837 41.54875 41.56302 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 O O N C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H -0.275952 -0.237565 -0.247592 0.204226 -0.504320 -0.423449 0.314921 -0.413060 -0.002742 0.212469 -0.362159 0.211097 -0.431557 0.171039 0.082821 -0.396155 0.239128 -0.365717 -0.239007 -0.222235 -0.369348 -0.330968 -0.225634 -0.239557 -0.228947 0.232822 0.251077 0.214610 0.230282 0.217717 0.257074 0.276829 0.242232 0.241333 0.252890 0.225235 0.228577 0.266778 0.246380 0.232232 0.231564 0.232632 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 25 O O N C C C C C C C C C C C C C C C C C C C C C C -0.275952 -0.237565 -0.247592 0.204226 -0.020421 0.021443 0.314921 0.061730 -0.002742 0.212469 -0.085330 0.211097 -0.189325 0.171039 0.082821 -0.154822 0.239128 -0.112827 -0.013772 0.006342 -0.102570 -0.084589 0.006598 -0.007993 0.003685 0.00000 -5.32391423e-01 1.08688025e+00 7.29319024e-01 4.76291683e+02 -2.23245510e+00 2.08356915e+02 2.71516167e+00 6.37828876e+00 1.48548967e+02 -4.6759 -0.0007 -0.0006 -0.0003 2.7411 5.4117 23.4996 41.0961 47.6729 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 23.4963 41.0895 47.6619 71.3108 92.9554 111.9828 123.3762 140.8707 165.2098 194.4011 205.1094 249.9361 274.6339 287.3875 309.4231 326.2206 359.2109 386.8978 405.9723 416.9919 434.2593 450.7320 471.9798 500.9103 524.0849 544.2889 563.8324 567.6896 589.4694 613.5471 614.8830 629.4475 639.2869 686.9791 691.2561 703.4406 708.3348 731.9889 752.6776 766.7420 770.8093 790.6630 805.4203 821.9193 860.3800 860.9406 861.1977 872.4366 908.9400 923.6157 938.1864 939.0646 952.7045 956.4049 977.6180 984.4648 989.7929 1001.8737 1010.1762 1026.0321 1040.7296 1068.2276 1078.7835 1083.8056 1098.7800 1117.1115 1137.3249 1155.3259 1171.4293 1173.6999 1182.4180 1187.2182 1192.4301 1198.6011 1218.0259 1257.2738 1261.3893 1273.2849 1315.5517 1316.5047 1332.2649 1334.3035 1352.0567 1361.6758 1380.9255 1384.6202 1397.5231 1429.1711 1433.2597 1443.3459 1454.4818 1461.5570 1464.9519 1476.3725 1477.9887 1498.9914 1550.6546 1583.0801 1589.1581 1605.0385 1608.2737 1618.0831 1642.9041 2976.2983 2983.5043 3002.8192 3039.5632 3066.6576 3113.2917 3126.2221 3133.1467 3134.5483 3145.6481 3145.9376 3150.8814 3156.7585 3161.4935 3168.6943 3175.1681 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