Gaussian 09 GINC-KIMIK2070 CBGUSER 000271905 EM64L-G09RevD.01 15-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 310.2408999999998 0 1 AuxInfo=1/0/N:6,7,24,25,20,22,21,23,16,18,17,19,8,9,11,12,4,5,13,14,10,15,3,2,1/E:(1,2)(3,4)(5,6,7,8)(9,10,11,12)(13,14)(15,16)(19,20)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,18.3,19.3,20.3,21.3,22.3,24.1/rA:46OO1NCC3CCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s4;s5;s5;s1;s8s10;s9s10;s3;s3;s1s2s3;s13;s14;s13;s14;s16;s17;s18;s19;s20s22;s21s23;s4;s6;s6;s6;s7;s7;s7;s8;s9;s11;s12;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-18449.inp" -scrdir="/scratch/" chk=000271905.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 000271905 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 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 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 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 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 1 1 2 3 3 3 4 4 4 4 5 5 6 6 6 7 7 7 8 8 9 9 10 10 11 12 13 13 14 14 16 16 17 17 18 18 19 19 20 20 21 21 22 22 23 23 24 25 10 15 15 13 14 15 5 6 7 26 8 9 27 28 29 30 31 32 11 33 12 34 11 12 35 36 16 18 17 19 20 37 21 38 22 39 23 40 24 41 25 42 24 43 25 44 45 46 1.4076 1.3937 1.2087 1.4521 1.4544 1.4061 1.5168 1.534 1.5341 1.1218 1.4023 1.4065 1.0953 1.0952 1.0963 1.0962 1.0952 1.0953 1.3986 1.0902 1.3931 1.0898 1.3938 1.4033 1.0925 1.0879 1.4072 1.4045 1.4056 1.4037 1.3956 1.0894 1.3961 1.0896 1.3966 1.093 1.3968 1.0911 1.399 1.0898 1.3992 1.0898 1.3982 1.0902 1.3986 1.0898 1.0879 1.0884 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 13 13 14 5 5 5 6 6 7 4 4 8 4 4 4 27 27 28 4 4 4 30 30 31 5 5 11 5 5 12 1 1 11 8 8 10 9 9 10 3 3 16 3 3 17 1 1 2 13 13 20 14 14 21 13 13 22 14 14 23 16 16 24 17 17 25 18 18 24 19 19 25 20 20 22 21 21 23 1 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 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 15 14 15 15 6 7 26 7 26 26 8 9 9 27 28 29 28 29 29 30 31 32 31 32 32 11 33 33 12 34 34 11 12 12 10 35 35 10 36 36 16 18 18 17 19 19 2 3 3 20 37 37 21 38 38 22 39 39 23 40 40 24 41 41 25 42 42 24 43 43 25 44 44 22 45 45 23 46 46 121.1579 118.0936 119.961 121.9258 110.5505 110.5896 108.7908 111.3806 107.7049 107.7025 119.7368 120.8142 119.4488 112.0003 111.1644 111.1297 107.3641 107.262 107.7002 111.1442 111.1411 111.991 107.7034 107.298 107.3444 121.0324 120.0981 118.8695 120.7796 119.7532 119.4668 125.1361 111.9186 122.8586 117.842 120.8711 121.2814 118.0371 121.8897 120.073 118.7316 120.5556 120.7116 118.5827 120.4173 120.9974 124.3494 108.6118 127.0384 119.1751 120.7368 120.0878 119.0399 120.4554 120.5046 119.1457 120.7244 120.1178 119.0567 120.3693 120.5599 120.5403 119.5226 119.9363 120.4454 119.5932 119.961 120.6042 119.3926 120.0032 120.4535 119.5471 119.9994 119.8198 120.0736 120.106 120.0061 119.9814 120.0122 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 15 15 10 10 14 14 15 15 13 13 15 15 13 13 14 14 6 6 7 7 26 26 5 5 5 7 7 7 26 26 26 5 5 5 6 6 6 26 26 26 4 4 9 9 4 4 8 8 5 5 33 33 5 5 34 34 1 1 12 12 1 1 11 11 3 3 18 18 3 3 16 16 3 3 19 19 3 3 17 17 13 13 37 37 14 14 38 38 13 13 39 39 14 14 40 40 16 16 41 41 17 17 42 42 18 18 43 43 19 19 44 44 1 1 1 1 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 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 10 10 15 15 13 13 13 13 14 14 14 14 15 15 15 15 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 11 11 11 11 12 12 12 12 11 11 11 11 12 12 12 12 16 16 16 16 18 18 18 18 17 17 17 17 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 24 24 24 24 25 25 25 25 11 12 2 3 16 18 16 18 17 19 17 19 1 2 1 2 8 9 8 9 8 9 27 28 29 27 28 29 27 28 29 30 31 32 30 31 32 30 31 32 11 33 11 33 12 34 12 34 10 35 10 35 10 36 10 36 8 35 8 35 9 36 9 36 20 37 20 37 22 39 22 39 21 38 21 38 23 40 23 40 24 41 24 41 25 42 25 42 24 43 24 43 25 44 25 44 22 45 22 45 23 46 23 46 20 45 20 45 21 46 21 46 26.1966 -157.1189 -5.5753 174.2086 33.7584 -145.8392 -144.6595 35.7428 52.3152 -127.1108 -129.2998 51.2743 174.7134 -5.5101 -3.6422 176.1343 -117.8042 62.0718 118.3653 -61.7587 0.2705 -179.8535 -64.8863 175.0086 55.0648 58.4876 -61.6175 178.4387 176.3769 56.2718 -63.672 -55.078 -175.0199 64.9225 -178.4296 61.6285 -58.4291 63.6797 -56.2622 -176.3198 -179.9069 0.0941 0.2154 -179.7836 -179.8047 -0.0188 0.0717 179.8575 -0.1791 -179.3358 179.82 0.6633 -0.3765 179.7725 179.837 -0.014 176.1934 -4.6536 -0.1445 179.0086 -176.3521 3.5017 0.4202 -179.726 -178.9722 1.2396 0.6248 -179.1634 179.2806 -1.9864 -0.3091 178.4239 -179.2791 0.7999 0.1434 -179.7776 179.5131 -1.8443 0.1012 178.7437 -0.4102 179.9033 179.3794 -0.3071 -0.1504 -179.9118 179.7706 0.0092 -0.2258 179.7549 -178.9666 1.0141 -0.3417 179.7514 -178.9816 1.1115 -0.115 -179.8378 179.5703 -0.1525 -0.0868 -179.9167 179.6736 -0.1563 0.4384 -179.8389 -179.5422 0.1805 0.3371 -179.833 -179.7563 0.0736 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 249 276 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 46 46 46 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= 18528 NPrTT= 94983 LenC2= 15086 LenP2D= 46510. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 292 RedAO= T EigKep= 5.93D-04 NBF= 292 NBsUse= 292 1.00D-06 EigRej= -1.00D+00 NBFU= 292 Using GEDIIS/GDIIS optimizer. local minimum Step number 13 out of a maximum of 249 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00178 0.00267 0.00316 0.00320 0.00956 0.01069 0.01230 0.01355 0.01430 0.01714 0.01822 0.01912 0.02029 0.02040 0.02042 0.02057 0.02074 0.02078 0.02080 0.02087 0.02091 0.02104 0.02105 0.02108 0.02110 0.02113 0.02115 0.02118 0.02122 0.02124 0.02125 0.02128 0.02139 0.02147 0.02152 0.02179 0.03875 0.04862 0.05461 0.05477 0.05527 0.05529 0.05668 0.07303 0.14800 0.15659 0.15713 0.15969 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16001 0.16003 0.16007 0.16015 0.16026 0.16034 0.16094 0.16166 0.16431 0.18273 0.21131 0.21960 0.21971 0.22008 0.22042 0.22802 0.22975 0.23487 0.24251 0.24349 0.24879 0.24989 0.25006 0.25107 0.25364 0.28890 0.29021 0.31080 0.31416 0.32273 0.34089 0.34108 0.34183 0.34213 0.34220 0.34240 0.34249 0.34555 0.34667 0.34753 0.34791 0.34818 0.34835 0.34835 0.34852 0.34876 0.34889 0.35012 0.35068 0.35131 0.35643 0.38150 0.39801 0.40919 0.41199 0.41566 0.41625 0.41680 0.42125 0.43570 0.44328 0.44948 0.45125 0.45227 0.45326 0.45625 0.45895 0.45982 0.46224 0.46414 0.47238 0.47789 0.48445 0.51679 0.65514 0.86137 RFO step: Lambda=-3.08105417D-08. 1 2 0.00101640 0.00000063 0.00000032 0.00000004 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 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 2.69927 2.66176 2.36912 2.73933 2.75379 2.64784 2.89302 2.93411 2.93273 2.09551 2.67479 2.68543 2.09034 2.09011 2.08783 2.08776 2.08994 2.09014 2.67380 2.07320 2.65954 2.07193 2.66859 2.67112 2.06010 2.06784 2.68251 2.68206 2.67106 2.67116 2.66568 2.06736 2.66892 2.06912 2.66670 2.06182 2.66859 2.06899 2.67084 2.07051 2.67335 2.07012 2.67139 2.07056 2.67385 2.07016 2.06970 2.07018 2.16653 2.05676 2.11552 2.11078 1.94549 1.95008 1.87602 1.93330 1.87747 1.87774 2.11270 2.11586 2.05461 1.93724 1.93091 1.94075 1.88100 1.88080 1.89102 1.94045 1.93013 1.93802 1.89135 1.88137 1.88043 2.13566 2.08019 2.06733 2.11472 2.09421 2.07426 2.20050 1.97141 2.11088 2.06329 2.11339 2.10639 2.08720 2.12238 2.07361 2.07141 2.12543 2.08603 2.07992 2.10183 2.10074 2.18477 1.89660 2.20171 2.09727 2.09306 2.09285 2.08982 2.08415 2.10921 2.08925 2.09751 2.09623 2.08888 2.08730 2.10695 2.10344 2.08184 2.09789 2.09789 2.08870 2.09658 2.11103 2.07743 2.09471 2.09883 2.08821 2.09614 2.07934 2.10178 2.10207 2.09014 2.09674 2.09631 0.19062 -2.98159 0.05780 -3.09825 0.50964 -2.60472 -2.61524 0.55358 1.16248 -1.93940 -1.99577 1.18553 -3.04870 0.07826 0.11012 -3.04611 -2.03611 1.10057 2.07347 -1.07303 0.01722 -3.12928 -1.10008 3.09577 0.99352 1.08291 -1.00443 -3.10668 3.13065 1.04331 -1.05894 -0.99822 -3.10016 1.09641 3.10457 1.00262 -1.08399 1.05700 -1.04495 -3.13156 3.13480 -0.00398 -0.00205 -3.14083 -3.13500 0.00680 0.00184 -3.13955 -0.00039 -3.12637 3.13842 0.01244 0.00078 -3.13986 -3.14101 0.00153 3.11184 -0.04530 0.00312 3.12917 -3.11607 0.02459 -0.00334 3.13733 -3.11433 0.02808 0.00066 -3.14012 3.11772 -0.04510 0.00358 3.12395 -3.10758 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0.00007 -0.00009 0.00003 -0.00003 0.00012 -0.00008 -0.00001 -0.00002 0.00003 0.00003 -0.00020 0.00016 0.00009 -0.00016 0.00007 0.00002 0.00006 -0.00009 -0.00011 -0.00004 0.00015 -0.00007 0.00001 0.00006 -0.00004 -0.00007 0.00011 -0.00001 -0.00009 0.00010 -0.00002 0.00008 -0.00006 0.00001 0.00005 -0.00006 -0.00010 0.00015 -0.00005 -0.00006 0.00009 -0.00003 0.00011 -0.00006 -0.00005 0.00006 -0.00005 -0.00001 -0.00177 -0.00160 0.00022 0.00014 0.00054 0.00079 0.00065 0.00091 -0.00123 -0.00118 -0.00135 -0.00129 0.00036 0.00028 0.00048 0.00040 0.00141 0.00107 0.00140 0.00106 0.00133 0.00099 0.00020 0.00016 0.00013 0.00031 0.00027 0.00024 0.00025 0.00021 0.00018 0.00010 0.00013 0.00013 0.00016 0.00019 0.00019 0.00021 0.00024 0.00025 -0.00023 -0.00033 0.00009 -0.00001 0.00027 0.00025 -0.00005 -0.00007 -0.00006 -0.00013 0.00004 -0.00003 -0.00002 0.00003 0.00000 0.00005 0.00016 0.00024 -0.00002 0.00006 -0.00010 -0.00015 0.00006 0.00001 0.00021 0.00013 -0.00005 -0.00012 -0.00014 -0.00015 0.00012 0.00011 0.00004 0.00004 -0.00002 -0.00002 -0.00001 -0.00006 0.00005 -0.00001 -0.00007 -0.00003 0.00000 0.00004 -0.00001 0.00000 -0.00001 -0.00001 -0.00007 -0.00004 -0.00006 -0.00003 -0.00004 -0.00002 0.00002 0.00004 0.00012 0.00004 0.00007 -0.00001 0.00002 -0.00002 0.00001 -0.00002 -0.00005 0.00004 -0.00008 0.00001 0.00001 0.00004 -0.00001 0.00002 2.69932 2.66162 2.36918 2.73935 2.75383 2.64775 2.89300 2.93417 2.93269 2.09552 2.67482 2.68537 2.09031 2.09008 2.08781 2.08776 2.08992 2.09011 2.67375 2.07319 2.65957 2.07192 2.66861 2.67110 2.06009 2.06782 2.68240 2.68204 2.67099 2.67122 2.66571 2.06736 2.66895 2.06911 2.66667 2.06184 2.66855 2.06899 2.67081 2.07050 2.67330 2.07012 2.67142 2.07054 2.67387 2.07014 2.06970 2.07018 2.16662 2.05669 2.11549 2.11087 1.94536 1.95025 1.87605 1.93328 1.87745 1.87771 2.11265 2.11591 2.05461 1.93716 1.93093 1.94073 1.88107 1.88080 1.89105 1.94047 1.93013 1.93811 1.89132 1.88134 1.88038 2.13568 2.08014 2.06736 2.11472 2.09422 2.07424 2.20056 1.97132 2.11090 2.06326 2.11351 2.10631 2.08719 2.12236 2.07364 2.07144 2.12522 2.08620 2.08001 2.10167 2.10081 2.18480 1.89666 2.20162 2.09716 2.09303 2.09300 2.08975 2.08416 2.10928 2.08921 2.09744 2.09634 2.08887 2.08721 2.10704 2.10341 2.08192 2.09784 2.09791 2.08874 2.09652 2.11093 2.07758 2.09466 2.09877 2.08830 2.09611 2.07944 2.10172 2.10202 2.09019 2.09669 2.09630 0.18886 -2.98319 0.05802 -3.09811 0.51018 -2.60393 -2.61459 0.55449 1.16125 -1.94058 -1.99712 1.18424 -3.04834 0.07854 0.11059 -3.04571 -2.03470 1.10164 2.07487 -1.07197 0.01854 -3.12829 -1.09988 3.09592 0.99364 1.08323 -1.00416 -3.10644 3.13091 1.04352 -1.05876 -0.99812 -3.10004 1.09654 3.10472 1.00281 -1.08380 1.05721 -1.04471 -3.13132 3.13458 -0.00431 -0.00195 -3.14084 -3.13473 0.00704 0.00179 -3.13962 -0.00045 -3.12651 3.13846 0.01240 0.00076 -3.13983 -3.14101 0.00159 3.11199 -0.04507 0.00310 3.12923 -3.11617 0.02444 -0.00328 3.13734 -3.11412 0.02821 0.00061 -3.14024 3.11758 -0.04525 0.00370 3.12405 -3.10754 0.03357 -0.00569 3.13542 3.11401 -0.03943 0.01266 -3.14077 -0.00308 -3.13940 3.13778 0.00146 -0.00205 -3.13777 3.14003 0.00431 -0.00565 3.13980 -3.12601 0.01944 -0.01192 3.13568 -3.14153 0.00606 0.00119 -3.13925 3.13746 -0.00298 0.00277 -3.13935 3.13846 -0.00366 0.00319 -3.13955 3.14089 -0.00185 0.00425 -3.13681 3.13981 -0.00125 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000028 0.000006 0.004737 0.001016 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.027328e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 1 1 2 3 3 3 4 4 4 4 5 5 6 6 6 7 7 7 8 8 9 9 10 10 11 12 13 13 14 14 16 16 17 17 18 18 19 19 20 20 21 21 22 22 23 23 24 25 10 15 15 13 14 15 5 6 7 26 8 9 27 28 29 30 31 32 11 33 12 34 11 12 35 36 16 18 17 19 20 37 21 38 22 39 23 40 24 41 25 42 24 43 25 44 45 46 1.4284 1.4085 1.2537 1.4496 1.4572 1.4012 1.5309 1.5527 1.5519 1.1089 1.4154 1.4211 1.1062 1.106 1.1048 1.1048 1.1059 1.1061 1.4149 1.0971 1.4074 1.0964 1.4122 1.4135 1.0902 1.0943 1.4195 1.4193 1.4135 1.4135 1.4106 1.094 1.4123 1.0949 1.4112 1.0911 1.4122 1.0949 1.4133 1.0957 1.4147 1.0955 1.4136 1.0957 1.4149 1.0955 1.0952 1.0955 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 10 13 13 14 5 5 5 6 6 7 4 4 8 4 4 4 27 27 28 4 4 4 30 30 31 5 5 11 5 5 12 1 1 11 8 8 10 9 9 10 3 3 16 3 3 17 1 1 2 13 13 20 14 14 21 13 13 22 14 14 23 16 16 24 17 17 25 18 18 24 19 19 25 20 20 22 21 21 23 1 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 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 15 14 15 15 6 7 26 7 26 26 8 9 9 27 28 29 28 29 29 30 31 32 31 32 32 11 33 33 12 34 34 11 12 12 10 35 35 10 36 36 16 18 18 17 19 19 2 3 3 20 37 37 21 38 38 22 39 39 23 40 40 24 41 41 25 42 42 24 43 43 25 44 44 22 45 45 23 46 46 124.1333 117.8436 121.2105 120.9388 111.4686 111.7313 107.488 110.7697 107.5711 107.5869 121.0487 121.2301 117.7207 110.9959 110.6331 111.197 107.7733 107.762 108.3474 111.1797 110.5881 111.0402 108.3666 107.7945 107.7408 122.3645 119.1862 118.4491 121.1645 119.9892 118.8463 126.0791 112.9533 120.9443 118.2178 121.0885 120.6875 119.5879 121.6032 118.809 118.683 121.7781 119.5207 119.1708 120.426 120.3638 125.1783 108.6672 126.1487 120.1647 119.9236 119.9117 119.7381 119.4129 120.8491 119.7053 120.1783 120.1052 119.6839 119.5935 120.7192 120.518 119.2809 120.2005 120.2005 119.6735 120.1252 120.9532 119.0282 120.0182 120.2539 119.6455 120.0998 119.1372 120.4232 120.4396 119.756 120.1343 120.1096 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 15 15 10 10 14 14 15 15 13 13 15 15 13 13 14 14 6 6 7 7 26 26 5 5 5 7 7 7 26 26 26 5 5 5 6 6 6 26 26 26 4 4 9 9 4 4 8 8 5 5 33 33 5 5 34 34 1 1 12 12 1 1 11 11 3 3 18 18 3 3 16 16 3 3 19 19 3 3 17 17 13 13 37 37 14 14 38 38 13 13 39 39 14 14 40 40 16 16 41 41 17 17 42 42 18 18 43 43 19 19 44 1 1 1 1 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 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 10 10 15 15 13 13 13 13 14 14 14 14 15 15 15 15 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 11 11 11 11 12 12 12 12 11 11 11 11 12 12 12 12 16 16 16 16 18 18 18 18 17 17 17 17 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 24 24 24 24 25 25 25 11 12 2 3 16 18 16 18 17 19 17 19 1 2 1 2 8 9 8 9 8 9 27 28 29 27 28 29 27 28 29 30 31 32 30 31 32 30 31 32 11 33 11 33 12 34 12 34 10 35 10 35 10 36 10 36 8 35 8 35 9 36 9 36 20 37 20 37 22 39 22 39 21 38 21 38 23 40 23 40 24 41 24 41 25 42 25 42 24 43 24 43 25 44 25 44 22 45 22 45 23 46 23 46 20 45 20 45 21 46 21 10.922 -170.8325 3.3119 -177.5165 29.2003 -149.2394 -149.8425 31.7178 66.6053 -111.1195 -114.3492 67.926 -174.6776 4.4839 6.3092 -174.5293 -116.6605 63.0581 118.8011 -61.4802 0.9866 -179.2947 -63.0299 177.3743 56.9243 62.0464 -57.5494 -177.9995 179.3732 59.7774 -60.6727 -57.1937 -177.6263 62.8195 177.8786 57.446 -62.1082 60.5615 -59.8711 -179.4253 179.6111 -0.2283 -0.1172 -179.9565 -179.6222 0.3893 0.1056 -179.8829 -0.0226 -179.128 179.8179 0.7125 0.0447 -179.9007 -179.9667 0.0879 178.2952 -2.5956 0.1789 179.2881 -178.5379 1.409 -0.1912 179.7557 -178.4379 1.6086 0.0378 -179.9157 178.632 -2.5842 0.205 178.9889 -178.0513 1.9213 -0.325 179.6475 178.4202 -2.2553 0.7227 -179.9527 -0.1721 -179.8725 179.7814 0.081 -0.1169 -179.7806 179.911 0.2473 -0.3193 179.9 -179.1041 1.1152 -0.6809 179.6621 -179.9976 0.3453 0.0613 -179.868 179.7589 -0.1704 0.1577 -179.8706 179.8198 -0.2084 0.1857 -179.885 179.9643 -0.1065 0.2433 -179.7285 179.8987 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 310.2408999999998 AuxInfo=1/0/N:6,7,24,25,20,22,21,23,16,18,17,19,8,9,11,12,4,5,13,14,10,15,3,2,1/E:(1,2)(3,4)(5,6,7,8)(9,10,11,12)(13,14)(15,16)(19,20)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,18.3,19.3,20.3,21.3,22.3,24.1/rA:46OO1NCC3CCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s4;s5;s5;s1;s8s10;s9s10;s3;s3;s1s2s3;s13;s14;s13;s14;s16;s17;s18;s19;s20s22;s21s23;s4;s6;s6;s6;s7;s7;s7;s8;s9;s11;s12;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.303124 0.000000 2.273890 2.342121 0.000000 5.688512 6.531908 7.882988 0.000000 4.172336 5.120181 6.370065 1.516806 0.000000 6.393644 7.240718 8.531719 1.534004 2.507474 0.000000 6.363337 7.501380 8.618639 1.534056 2.508109 2.534225 0.000000 3.722631 4.108684 5.718146 2.525312 1.402297 3.569968 3.574786 0.000000 3.618884 5.122959 5.865986 2.542575 1.406515 3.098718 3.096823 2.425720 0.000000 1.407567 2.813607 3.609620 4.289361 2.772620 5.041224 5.042148 2.391549 2.397409 0.000000 2.486383 2.773921 4.346615 3.820600 2.438148 4.745274 4.748235 1.398579 2.814930 1.393797 0.000000 2.329169 4.145676 4.545443 3.825808 2.433999 4.389220 4.390556 2.808946 1.393083 1.403265 2.456461 0.000000 3.643176 2.876292 1.452066 9.087398 7.593327 9.740067 9.893267 6.787130 7.214534 4.890287 5.395357 5.934002 0.000000 2.622754 3.641490 1.454444 8.229744 6.725465 8.826246 8.793391 6.343827 5.943786 4.008108 5.066025 4.552858 2.492587 0.000000 1.393728 1.208680 1.406121 6.614705 5.118721 7.309076 7.436511 4.359866 4.804221 2.440030 2.978570 3.607489 2.474883 2.501118 0.000000 4.662798 4.165806 2.460311 10.236598 8.731584 10.955726 10.924150 7.957892 8.280858 5.989959 6.560266 6.957889 1.407181 2.907177 3.670438 0.000000 3.785324 4.660550 2.459090 9.218215 7.738173 9.642969 9.823699 7.453742 6.847859 5.099989 6.215627 5.468130 3.021802 1.405562 3.612934 3.207993 0.000000 4.310401 2.819672 2.480904 9.281968 7.848080 9.853190 10.256049 6.912305 7.649426 5.333264 5.576576 6.480516 1.404543 3.715610 2.963520 2.443709 4.098487 0.000000 2.669105 4.267814 2.480584 7.882178 6.424425 8.602788 8.211536 6.191436 5.556108 3.891029 5.029552 4.217609 3.618573 1.403749 3.089152 3.840921 2.445069 4.895174 0.000000 5.954802 5.100915 3.737360 11.424428 9.934894 12.136861 12.169911 9.069142 9.565862 7.232870 7.674239 8.266805 2.417131 4.268890 4.837258 1.395594 4.361789 2.804883 5.221878 0.000000 4.683865 5.925962 3.736568 9.824382 8.394669 10.202776 10.277838 8.300037 7.340420 5.911373 7.153319 6.001682 4.348166 2.414484 4.805144 4.288050 1.396088 5.474608 2.806235 5.371833 0.000000 5.685551 4.085550 3.751057 10.585094 9.174950 11.161459 11.578729 8.174692 9.030095 6.703930 6.859184 7.873358 2.415343 4.851677 4.329941 2.803422 5.049650 1.396586 6.032879 2.420185 6.353710 0.000000 3.845053 5.624705 3.751061 8.591769 7.210055 9.231241 8.761282 7.196219 6.160848 4.913990 6.158556 4.897019 4.780000 2.413698 4.427798 4.778685 2.806026 6.089773 1.396751 6.087964 2.422997 7.154908 0.000000 6.388487 5.074630 4.244422 11.587647 10.138143 12.235870 12.473932 9.170769 9.904034 7.544803 7.809502 8.672476 2.792557 5.079098 5.108088 2.426721 5.162471 2.427662 6.174128 1.398965 6.313599 1.398167 7.159881 0.000000 4.712067 6.333157 4.241731 9.540571 8.160491 10.014360 9.790552 8.189782 7.033796 5.836201 7.132603 5.754151 5.076954 2.787456 5.137663 4.966388 2.426188 6.334235 2.426330 6.154085 1.399180 7.294907 1.398569 7.222322 0.000000 6.162333 6.648355 8.258573 1.121787 2.157610 2.158292 2.158306 2.578418 3.450457 4.763315 3.976345 4.591598 9.356881 8.769585 6.917931 10.531577 9.818395 9.432422 8.487220 11.646653 10.532723 10.671496 9.313056 11.715901 10.304990 0.000000 6.335935 7.470851 8.486704 2.193527 2.821076 1.095262 2.796994 4.079662 2.886251 5.070854 5.075255 4.155954 9.767239 8.608923 7.371671 10.940894 9.330463 9.983424 8.335116 12.172757 9.760351 11.328845 8.818349 12.354294 9.523032 3.092358 0.000000 7.465271 8.244223 9.606470 2.183036 3.465690 1.095162 2.808923 4.450852 4.131985 6.097950 5.712346 5.456826 10.799028 9.915057 8.363853 12.020169 10.737207 10.877898 9.666180 13.189361 11.283277 12.167508 10.274979 13.262436 11.069823 2.475575 1.764918 0.000000 6.235802 6.823909 8.236879 2.183478 2.731164 1.096322 3.492739 3.492089 3.364787 4.927932 4.560242 4.453721 9.361806 8.644084 6.998532 10.642855 9.400168 9.339700 8.596417 11.762118 10.056986 10.609362 9.313243 11.752856 10.019874 2.524467 1.764696 1.769571 0.000000 6.182561 7.290281 8.390491 2.183580 2.732231 3.492690 1.096156 3.500702 3.361749 4.929629 4.565680 4.455959 9.633076 8.586593 7.224874 10.587240 9.715342 10.055103 7.914139 11.820578 10.186993 11.349470 8.500385 12.173998 9.633630 2.524652 3.801986 3.819397 4.339517 0.000000 7.438217 8.483397 9.686920 2.182833 3.466036 2.808701 1.095218 4.454674 4.130516 6.098687 5.714758 5.457965 10.943075 9.884622 8.479993 11.990151 10.906584 11.259016 9.304997 13.220984 11.354112 12.567017 9.837115 13.491383 10.859386 2.475199 3.164630 2.639854 3.819184 1.769519 0.000000 6.305073 7.732139 8.577495 2.193450 2.821997 2.796411 1.095251 4.084442 2.884597 5.072427 5.078678 4.157984 9.925454 8.574895 7.502623 10.909034 9.523567 10.394055 7.918464 12.207481 9.841885 11.753432 8.309975 12.598111 9.280621 3.092265 2.613010 3.163899 3.801651 1.764962 1.764732 0.000000 4.622667 4.580963 6.449115 2.727135 2.165274 3.804455 3.812895 1.090235 3.416540 3.379220 2.148723 3.899173 7.381668 7.214351 5.055893 8.563254 8.350816 7.363795 7.109887 9.583819 9.266788 8.537757 8.174651 9.578359 9.192014 2.304422 4.545468 4.495172 3.671254 3.686466 4.502325 4.553089 0.000000 4.477762 6.139807 6.686426 2.747563 2.165004 2.971849 2.967793 3.413123 1.089778 3.389150 3.904702 2.149864 8.076264 6.585591 5.732390 9.097518 7.375613 8.568356 6.109655 10.413539 7.697350 9.959445 6.501939 10.805458 7.297232 3.823478 2.412461 3.907875 3.447322 3.441183 3.904766 2.407582 4.317472 0.000000 2.780937 2.172140 4.131967 4.696612 3.430729 5.639593 5.649125 2.171990 3.907348 2.171981 1.092488 3.445815 4.939049 5.110061 2.752758 6.108717 6.292108 4.962721 5.231127 7.100149 7.367223 6.149559 6.491857 7.123699 7.457095 4.652352 6.065048 6.554121 5.359384 5.376751 6.562482 6.074765 2.485609 4.997118 0.000000 2.501442 4.615858 4.468218 4.714471 3.430551 5.120780 5.122665 3.896509 2.173794 2.163923 3.431698 1.087873 5.906514 4.143088 3.835538 6.816148 4.892092 6.603344 3.725371 8.166585 5.223613 7.992429 4.157681 8.687744 4.899550 5.572171 4.686871 6.174390 5.213898 5.217004 6.176100 4.689563 4.986687 2.504000 4.330116 0.000000 4.679322 4.674991 2.683309 10.307212 8.799138 11.070821 10.857018 8.137368 8.235430 6.051828 6.761997 6.886574 2.175727 2.620710 3.959580 1.089355 2.947329 3.432957 3.257550 2.158403 3.763821 3.892729 4.012751 3.412873 4.228695 10.677712 10.984906 12.140978 10.856182 10.480008 11.938141 10.763373 8.816503 8.982677 6.430517 6.632904 0.000000 4.284377 4.697754 2.675161 9.666895 8.191610 10.006902 10.407399 7.822008 7.384701 5.560680 6.563846 6.031970 2.835042 2.171483 3.836320 3.109449 1.089591 3.625476 3.431758 4.034494 2.163465 4.444559 3.895605 4.619732 3.415692 10.212146 9.736895 11.098662 9.650300 10.350311 11.475963 10.161259 8.661262 7.954608 6.540417 5.541554 3.172109 0.000000 4.034127 2.266070 2.719229 8.548896 7.166719 9.043216 9.626296 6.208358 7.066525 4.837112 4.947201 6.001960 2.176213 4.050669 2.709906 3.436567 4.506259 1.092958 5.194560 3.897694 5.900914 2.162603 6.437515 3.416978 6.737942 8.657886 9.223309 10.045011 8.460673 9.498755 10.594316 9.813603 6.612314 8.004602 4.331570 6.239839 4.340537 4.038718 0.000000 2.352450 3.976972 2.710119 7.263462 5.828050 8.139770 7.522583 5.524990 5.097349 3.401077 4.398917 3.847111 3.884771 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2.426036 2.437857 0.000000 2.531851 2.891988 4.414822 3.880665 2.479831 4.820916 4.841705 1.414912 2.834567 1.412159 0.000000 2.369189 4.309073 4.621395 3.870247 2.463752 4.467320 4.467690 2.808206 1.407369 1.413498 2.458650 0.000000 3.659083 2.902115 1.449593 9.256720 7.742688 9.969326 10.051729 6.916047 7.326522 4.955981 5.502608 6.017855 0.000000 2.606461 3.668482 1.457244 8.296925 6.781299 8.963693 8.851302 6.371006 5.979509 4.005827 5.084907 4.578311 2.489604 0.000000 1.408542 1.253687 1.401175 6.773110 5.260523 7.525546 7.595524 4.463352 4.925014 2.506431 3.058369 3.704397 2.483870 2.487243 0.000000 4.724263 4.209278 2.468122 10.416579 8.894903 11.184245 11.091692 8.118213 8.393827 6.082432 6.708993 7.046394 1.419521 2.883472 3.705408 0.000000 3.539025 4.661481 2.475754 9.039999 7.552781 9.507811 9.639642 7.279393 6.611250 4.870317 6.051060 5.217934 3.143334 1.413463 3.522480 3.376264 0.000000 4.325330 2.870585 2.506522 9.514131 8.051398 10.151706 10.475557 7.085646 7.816046 5.426973 5.710578 6.606733 1.419285 3.750835 2.996074 2.452521 4.233705 0.000000 2.977209 4.350835 2.491564 8.198055 6.735806 9.011279 8.511916 6.437727 5.887026 4.168290 5.262818 4.562843 3.518181 1.413516 3.193912 3.628618 2.452711 4.859929 0.000000 6.033409 5.170191 3.765761 11.653385 10.142079 12.412690 12.382430 9.278902 9.713113 7.356019 7.865497 8.382521 2.453008 4.265959 4.897202 1.410617 4.567559 2.827718 5.007236 0.000000 4.504547 5.956614 3.770772 9.637098 8.210120 10.059423 10.074036 8.135678 7.104437 5.715990 7.012669 5.768486 4.446202 2.443976 4.757791 4.401157 1.412334 5.601335 2.828564 5.519114 0.000000 5.726136 4.156206 3.787699 10.857537 9.413786 11.495794 11.835262 8.393586 9.220142 6.825236 7.035775 8.017396 2.447592 4.888850 4.385025 2.818043 5.229287 1.411158 5.952870 2.437527 6.511287 0.000000 4.073997 5.715241 3.780647 8.846545 7.459998 9.584767 8.995840 7.387777 6.429694 5.126292 6.341226 5.177242 4.719845 2.443199 4.517957 4.601303 2.827378 6.088752 1.412159 5.892311 2.447503 7.106787 0.000000 6.464075 5.159413 4.290579 11.863539 10.384384 12.564864 12.732623 9.411073 10.091855 7.686114 8.017627 8.819182 2.841639 5.109195 5.181732 2.451983 5.380174 2.458009 6.027561 1.413347 6.488058 1.413637 7.037136 0.000000 4.728065 6.402751 4.281872 9.548157 8.169126 10.096698 9.772704 8.186584 7.021707 5.829192 7.142333 5.751546 5.099855 2.825088 5.164837 4.929249 2.450733 6.403050 2.451465 6.118597 1.414677 7.350812 1.414940 7.241464 0.000000 6.240874 6.834458 8.367219 1.108897 2.143286 2.163325 2.162895 2.598886 3.454022 4.818695 4.013178 4.607033 9.510682 8.809903 7.047749 10.705137 9.636139 9.649411 8.750638 11.876898 10.342532 10.938735 9.517925 11.993113 10.289238 0.000000 6.414711 7.746662 8.651892 2.205702 2.838724 1.106159 2.830886 4.105781 2.926182 5.139286 5.119452 4.205617 9.953534 8.716680 7.555584 11.118274 9.144231 10.238696 8.737680 12.390488 9.565274 11.611921 9.170120 12.625724 9.578062 3.095649 0.000000 7.590594 8.559682 9.813824 2.200997 3.508718 1.106037 2.789083 4.521648 4.192971 6.209654 5.802908 5.534577 11.043698 10.053320 8.590919 12.261028 10.607243 11.201984 10.062331 13.483550 11.136187 12.533192 10.611790 13.618656 11.139080 2.504581 1.787129 0.000000 6.374532 7.182221 8.496234 2.207247 2.793102 1.104830 3.523740 3.556617 3.464356 5.058225 4.652000 4.567886 9.652901 8.850001 7.265979 10.934397 9.339715 9.697865 9.067294 12.101913 9.996687 11.003513 9.735737 12.143676 10.184871 2.518306 1.786026 1.792561 0.000000 6.378049 7.477502 8.527309 2.206355 2.799304 3.523687 1.104797 3.590476 3.452250 5.083609 4.689875 4.570243 9.799809 8.655611 7.391202 10.773037 9.570516 10.272809 8.199977 12.050089 10.023881 11.605513 8.720847 12.441040 9.629687 2.516878 3.852132 3.801590 4.381901 0.000000 7.591272 8.705898 9.828647 2.199710 3.510678 2.787325 1.105948 4.536927 4.185580 6.220778 5.820205 5.534284 11.118358 9.952579 8.652408 12.176303 10.725578 11.497363 9.615748 13.455610 11.148906 12.846474 10.080632 13.774219 10.844652 2.504055 3.162286 2.563896 3.800573 1.792679 0.000000 6.415589 7.913389 8.669150 2.205536 2.841908 2.831828 1.106053 4.123150 2.916385 5.153346 5.139585 4.205901 10.039027 8.596024 7.627769 11.020988 9.286453 10.572322 8.199800 12.358538 9.581010 11.961128 8.526439 12.799001 9.221505 3.095551 2.658708 3.165283 3.852551 1.786282 1.786600 0.000000 4.684200 4.712153 6.535642 2.762779 2.172917 3.848578 3.874477 1.097089 3.424811 3.415654 2.164376 3.905267 7.519687 7.243649 5.153681 8.741673 8.201382 7.545290 7.329888 9.819302 9.124987 8.775051 8.346563 9.844147 9.192953 2.329682 4.569403 4.563324 3.710474 3.756431 4.585463 4.591991 0.000000 4.530489 6.339180 6.774527 2.786141 2.186126 3.052546 3.026293 3.428596 1.096419 3.425425 3.930866 2.161427 8.176477 6.610458 5.849940 9.185794 7.108589 8.732370 6.439348 10.533915 7.417526 10.142451 6.772006 10.975089 7.258801 3.841140 2.474854 3.976367 3.562208 3.525250 3.955065 2.441338 4.341176 0.000000 2.818466 2.231851 4.195030 4.752184 3.466414 5.707077 5.739132 2.187091 3.924666 2.180364 1.090156 3.447669 5.054972 5.132265 2.810252 6.286263 6.176919 5.089720 5.417177 7.325426 7.277178 6.331491 6.641736 7.355086 7.482148 4.689278 6.102200 6.641201 5.437627 5.495971 6.668994 6.133116 2.500676 5.020953 0.000000 2.523315 4.772837 4.535644 4.760166 3.462862 5.203350 5.197577 3.902210 2.189090 2.164733 3.438226 1.094252 5.969315 4.166566 3.921223 6.871037 4.608473 6.709298 4.105054 8.241106 4.952100 8.106717 4.480293 8.795870 4.893835 5.590867 4.742041 6.253880 5.338450 5.330705 6.248351 4.735339 4.999199 2.509934 4.336275 0.000000 4.750755 4.710871 2.680782 10.450467 8.931471 11.256459 10.988913 8.274597 8.315558 6.131641 6.898346 6.950361 2.182025 2.562654 3.987580 1.093997 3.085327 3.444758 2.970108 2.173882 3.839936 3.912031 3.753359 3.440980 4.130856 10.815821 11.118829 12.332194 11.105687 10.637878 12.087482 10.836382 8.973095 9.030592 6.603587 6.660507 0.000000 3.893112 4.653018 2.680726 9.338208 7.857573 9.694837 10.085371 7.517017 6.987513 5.188229 6.274493 5.621927 3.047894 2.171831 3.674087 3.440993 1.094932 3.833424 3.439433 4.440186 2.186205 4.749265 3.922232 5.017361 3.447992 9.891365 9.360943 10.799214 9.405350 10.086832 11.151988 9.780577 8.392326 7.520783 6.322414 5.092847 3.463229 0.000000 4.025097 2.316362 2.746846 8.794645 7.379173 9.365433 9.859887 6.373836 7.252791 4.924303 5.059032 6.142143 2.182128 4.101407 2.734852 3.443718 4.602347 1.091069 5.233933 3.918685 6.012796 2.174020 6.507847 3.443971 6.840282 8.881173 9.508783 10.396521 8.841194 9.720669 10.845681 10.015053 6.777341 8.199603 4.408979 6.368376 4.350308 4.142040 0.000000 2.946058 4.088923 2.709700 7.841794 6.408294 8.813126 8.091197 6.006087 5.725461 3.960410 4.857254 4.499743 3.706404 2.173776 3.099768 3.873931 3.440622 4.980261 1.094864 5.216791 3.923377 6.075827 2.184612 6.188250 3.447644 8.307306 8.643245 9.830580 8.918468 7.657479 9.186347 7.874133 6.817914 6.362263 4.939895 4.260036 3.285866 4.336019 5.307863 0.000000 6.889715 6.176418 4.635210 12.549573 11.034605 13.341315 13.203204 10.207434 10.553918 8.237835 8.798036 9.206113 3.440908 4.901152 5.833891 2.168449 5.121703 3.923344 5.461753 1.095667 5.858091 3.434698 6.163010 2.180818 6.343520 12.798199 13.286461 14.414050 13.074189 12.833000 14.285858 13.141709 10.766215 11.337956 8.284879 8.997579 2.492047 5.090449 5.014305 5.686715 0.000000 5.384757 6.793947 4.647660 10.348096 8.956102 10.639432 10.817122 8.946485 7.802387 6.547762 7.859100 6.510025 5.187188 3.435359 5.632661 5.104492 2.174071 6.216394 3.924021 6.068537 1.095463 7.025233 3.441780 6.971072 2.181041 11.090680 10.081184 11.708675 10.538142 10.845940 11.870354 10.275831 9.948194 8.034428 8.146576 5.637458 4.618535 2.516137 6.618550 5.018821 6.351408 0.000000 6.407862 4.617425 4.668910 11.208608 9.820363 11.789085 12.279781 8.738664 9.736773 7.381625 7.444305 8.609608 3.435373 5.848383 5.058378 3.913708 6.147495 2.166210 6.952369 3.433463 7.456339 1.095693 8.133438 2.179145 8.357088 11.212466 11.970050 12.797156 11.214012 12.084471 13.252318 12.472439 9.020366 10.685516 6.670237 8.779576 5.007701 5.565058 2.490210 7.047775 4.345553 7.915951 0.000000 4.738642 6.416122 4.662200 9.010468 7.706003 9.834143 8.974745 7.710961 6.686087 5.616580 6.772771 5.560812 5.599692 3.434619 5.271364 5.407203 3.922855 6.983069 2.173627 6.660693 3.441585 7.984279 1.095481 7.859030 2.181019 9.694002 9.410418 10.812885 10.098690 8.619560 10.034293 8.469468 8.651719 6.952379 7.119124 4.889957 4.487907 5.017691 7.404292 2.513338 6.842106 4.349382 9.022510 0.000000 7.552293 6.159194 5.385769 12.894122 11.427605 13.590873 13.782589 10.419469 11.167547 8.756932 9.038116 9.904766 3.936877 6.171990 6.255272 3.445199 6.372977 3.449803 7.062854 2.182844 7.417914 2.183282 8.021672 1.095239 8.182526 12.988456 13.673366 14.636751 13.140958 13.480314 14.815691 13.871195 10.805349 12.058848 8.330473 9.887563 4.346154 5.967765 4.347473 7.216449 2.519109 7.828338 2.516670 8.821085 0.000000 5.716463 7.480998 5.377326 10.202954 8.891507 10.704704 10.316619 9.030506 7.670626 6.724512 8.065511 6.485620 6.163512 3.920580 6.238007 5.898854 3.443348 7.465984 3.443684 7.014414 2.181164 8.367903 2.181135 8.182657 1.095493 11.004491 10.105623 11.716320 10.856294 10.193683 11.360922 9.676291 10.060543 7.775293 8.471322 5.548809 5.043318 4.355108 7.918785 4.353818 7.129943 2.514452 9.378855 2.513892 9.080344 0.000000 0.3984726 0.1038847 0.0869343 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= 275 275 275 276 276 MxSgAt= 46 MxSgA2= 46. 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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= 18528 NPrTT= 94983 LenC2= 14980 LenP2D= 46068. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 292 RedAO= T EigKep= 6.36D-04 NBF= 292 NBsUse= 292 1.00D-06 EigRej= -1.00D+00 NBFU= 292 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= 275 275 275 275 276 MxSgAt= 46 MxSgA2= 46. 1 Closed 1 0 1 -1054.23397428979 -1054.17264284135 0.061331448440 -1054.55190895117 -0.379266109818 -1054.54298346032 0.008925490848 -1054.69673129457 -0.153747834252 -1054.73912402031 -0.042392725741 -1054.74032133146 -0.001197311153 -1054.74064399021 -0.000322658750 -1054.74065965577 -0.000015665554 -1054.74068919101 -0.000029535238 -1054.74070012386 -0.000010932851 -1054.74069643646 0.000003687401 -1054.74070117258 -0.000004736125 -1054.74070130555 -0.000000132970 -1054.74070130934 -0.000000003785 -1054.74070130947 -0.000000000136 -1054.74070130951 -0.000000000037 -1054.74070130948 0.000000000031 -1054.74070131 18 1.050414578782e+03 -6.487101604470e+03 2.365838087132e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 277938 IEndB= 277938 NGot= 402653184 MDV= 402477443 LenX= 402477443 LenY= 402391738 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. 9.90934067e-02 6.91848965e-01 -3.40583384e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 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 1 1 1 1 0.003660367 0.002079723 -0.003060666 -0.011330325 -0.059340313 0.024838730 0.002276498 -0.000051799 0.001959333 -0.002813628 -0.005201648 0.005005856 -0.011067050 -0.005378391 0.004303687 -0.003230192 -0.004088066 -0.002825425 -0.003509520 0.002139846 0.004001067 -0.001512907 -0.001571328 0.001144118 -0.004404465 0.004436798 -0.004451786 0.005704849 0.007962829 -0.006226723 0.003772434 -0.009747101 0.010671321 -0.002334674 0.000492528 -0.000002853 -0.014365135 0.008436923 -0.004466965 -0.004233061 -0.013030000 0.006521010 0.024837845 0.050783186 -0.021918029 -0.001190425 0.005522852 0.000105696 0.000532562 -0.005478067 0.000150403 -0.008386830 -0.006128168 -0.003866376 -0.001320363 0.000789696 0.006659444 0.008958116 0.004655233 0.003010304 0.007049978 0.001147043 -0.008763929 -0.000124337 -0.009741834 -0.000016239 -0.004711431 0.008359836 0.004176809 0.009039464 -0.006344961 0.002714944 0.002280279 0.009785649 -0.005277230 0.003752241 0.005290908 -0.004681529 0.002084702 0.005697563 -0.003755234 -0.007406940 -0.000331837 0.000524821 0.002361865 -0.005087208 -0.001635343 0.002240730 0.001183711 0.005386657 -0.007344285 -0.000723726 0.000058992 0.002105997 0.004356113 -0.005200863 -0.002842810 -0.002187431 0.001949936 -0.002104542 0.002704605 -0.002534539 -0.001318710 0.002177395 -0.001399009 0.003191693 0.001869809 -0.001440729 -0.000937170 0.002912045 -0.000298483 0.000745222 -0.003242251 -0.000292618 0.001649466 0.001544356 -0.000168927 0.001108748 -0.000035618 0.000797681 0.003231968 0.001946371 0.001357280 0.002298322 0.000177740 -0.003263391 -0.000108252 -0.003628739 -0.000400652 -0.001480888 0.003313575 0.001542151 0.004255583 -0.002769783 0.001247854 0.000939010 0.004341940 -0.002180554 0.059340313 0.008809758 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1054.75251188454 -1054.75253445450 -0.000022569960 -1054.75253420203 0.000000252471 -1054.75253455745 -0.000000355425 -1054.75253458551 -0.000000028061 -1054.75253459263 -0.000000007112 -1054.75253459294 -0.000000000312 -1054.75253459295 -0.000000000010 -1054.75253459292 0.000000000030 -1054.75253459 9 1.049323050805e+03 -6.437020511565e+03 2.341455630197e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 277938 IEndB= 277938 NGot= 402653184 MDV= 402477443 LenX= 402477443 LenY= 402391738 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. (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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.814126 -18.754186 -14.056775 -10.056486 -9.968426 -9.958184 -9.955188 -9.917923 -9.917874 -9.917326 -9.917222 -9.917037 -9.908293 -9.907828 -9.907547 -9.907276 -9.906696 -9.905402 -9.904769 -9.903924 -9.903857 -9.902590 -9.901510 -9.882229 -9.881930 -1.020741 -0.943153 -0.886759 -0.785528 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0.245177 0.255255 0.264671 0.267294 0.271362 0.273856 0.278769 0.280587 0.286711 0.294217 0.295219 0.304446 0.313423 0.314398 0.317163 0.320107 0.327868 0.330160 0.334791 0.337372 0.342250 0.345988 0.351596 0.354085 0.356646 0.361218 0.362976 0.369310 0.369933 0.378732 0.381494 0.385654 0.393863 0.395469 0.397419 0.399506 0.404147 0.412161 0.415309 0.418107 0.423264 0.430550 0.431379 0.438476 0.445442 0.448628 0.451253 0.453419 0.461082 0.466917 0.473606 0.483211 0.488845 0.491724 0.496752 0.504825 0.520197 0.530367 0.533692 0.542808 0.568956 0.579297 0.582709 0.597093 0.605774 0.609441 0.615719 0.616101 0.624547 0.631713 0.637912 0.649560 0.656886 0.671634 0.676805 0.689353 0.700803 0.706704 0.716338 0.726690 0.770047 0.787381 0.804257 0.819357 0.823973 0.855392 0.871255 0.879745 0.897019 0.908134 0.914938 0.919288 0.929824 0.935447 0.951250 0.956864 0.958429 0.962026 0.977824 0.998986 1.007838 1.015322 1.028077 1.036034 1.042572 1.059638 1.061933 1.075240 1.089250 1.107866 1.110701 1.119290 1.126672 1.129672 1.137214 1.167008 1.170783 1.196384 1.216309 1.233620 1.241141 1.260712 1.293502 1.338126 1.341375 1.346827 1.363071 1.423131 1.485761 1.506135 1.507679 1.544433 1.697199 1.767346 22.274875 22.316648 22.346338 22.402422 22.520850 22.532835 22.548838 22.555834 22.559037 22.574527 22.589294 22.625464 22.626546 22.635458 22.648565 22.661219 22.682386 22.686177 22.728105 22.763146 22.773101 22.788303 31.555863 41.525269 41.557115 29.114830 29.116860 22.045064 15.958803 15.957354 15.956007 15.956987 15.956322 15.954988 15.954719 15.954608 15.956405 15.955741 15.955530 15.954423 15.958759 15.955822 15.953997 15.956127 15.954645 15.954486 15.954695 15.954111 15.957156 15.957222 2.439139 2.747498 2.005841 1.523518 1.521218 1.548054 1.482209 1.653543 1.636866 1.648846 1.611710 1.639252 1.727293 1.348913 1.754610 1.546391 1.495902 1.489700 1.517552 1.562248 1.571783 1.363618 1.285490 1.290499 1.248200 1.422184 1.366569 1.301464 1.515335 1.682063 1.419947 1.414478 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2.067141 1.924265 1.986086 1.899337 1.743154 1.912434 2.109770 1.975039 2.048029 2.237957 1.786467 2.200363 1.909692 2.194804 1.773941 1.907446 2.109643 1.836349 2.271038 2.064087 1.690870 2.406342 1.764848 1.809130 1.897041 2.018221 2.326130 2.318330 2.166448 2.420212 2.431032 2.802889 2.530998 3.058597 2.103693 2.533057 2.364320 2.205505 2.024398 2.056731 2.214572 2.741953 2.344778 2.673383 2.411416 2.583727 2.449210 2.485683 2.423967 2.802612 2.642571 2.836750 2.708152 2.825741 2.886509 2.846665 2.734380 2.877022 2.978818 3.125546 2.903582 3.010252 2.971521 2.873098 2.891152 2.931219 2.936064 2.860430 3.069185 2.920435 2.974643 2.970228 2.853864 2.684944 2.663161 2.732844 2.868593 2.885960 2.567777 2.783377 2.547747 2.635076 2.540102 2.657111 2.535641 2.639454 2.785084 2.789993 3.064338 2.740894 2.792533 2.794221 3.078933 3.041006 2.940251 3.072507 4.312008 5.048800 5.397534 57.407052 57.407768 57.407525 57.395072 57.411780 57.407056 57.406954 57.407539 57.406426 57.406895 57.402854 57.397240 57.393511 57.391582 57.397133 57.395813 57.398036 57.380410 57.398515 57.382454 57.381409 57.383572 80.070565 105.848678 105.840432 1.049323050805D+03 PT8153.200S 2018-03-15T08:30:23.000+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 43 44 45 46 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 H H H H -0.328815 -0.225679 -0.372986 -0.234923 0.575789 -0.706335 -0.707562 -0.477153 -0.377547 0.378059 -0.314723 -0.437148 0.401922 0.408602 0.206729 -0.377815 -0.375149 -0.347636 -0.336791 -0.218790 -0.211175 -0.231892 -0.233628 -0.252968 -0.250403 0.207249 0.211926 0.216377 0.232085 0.230872 0.216686 0.211904 0.241435 0.237968 0.294966 0.262711 0.271181 0.271339 0.283207 0.261641 0.231104 0.233173 0.231932 0.233885 0.232723 0.233652 0.00000 -9.95818 -9.95519 -9.91792 -9.91787 -9.91733 -9.91722 -9.91704 -9.90829 -9.90783 -9.90755 -9.90728 -9.90670 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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 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 46 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 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|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S 1.13228 0.85939 0.94153 0.89758 0.99959 1.20760 1.24299 0.20860 0.38836 0.44221 1.13251 0.85918 0.97261 0.85823 1.28168 1.04775 1.05818 0.41398 0.27209 0.35941 1.15911 0.83105 0.80851 0.77743 0.94791 1.00142 1.15122 0.12029 0.18546 0.38577 1.17432 0.81410 0.72213 0.61112 0.85425 0.88354 0.88020 0.07954 0.11248 0.10562 1.17442 0.81397 0.75636 0.40072 0.90602 0.84150 0.82823 -0.15466 -0.08755 -0.03937 1.17428 0.81433 0.72651 0.69012 0.90950 0.91866 0.86899 0.20980 0.23659 0.14292 1.17428 0.81433 0.72646 0.69043 0.91058 0.87036 0.91667 0.21197 0.14508 0.23298 1.17440 0.81400 0.74994 0.57747 0.91710 0.85355 0.83952 0.12277 0.19757 0.21153 1.17437 0.81403 0.75049 0.54568 0.91802 0.85748 0.84162 0.08410 0.19236 0.19941 1.17446 0.81402 0.77326 0.32439 0.71825 0.91287 0.89634 -0.08160 0.03204 0.05748 1.17434 0.81407 0.75069 0.54370 0.92576 0.86308 0.84080 0.01905 0.18862 0.19590 1.17435 0.81404 0.74832 0.57113 0.92751 0.85676 0.84261 0.08653 0.19956 0.20918 1.17441 0.81406 0.76365 0.32969 0.83360 0.91246 0.81728 -0.08033 -0.15691 0.18988 1.17438 0.81397 0.76191 0.36518 0.84449 0.82413 0.89647 0.14702 -0.14517 -0.10432 1.17448 0.81426 0.79510 0.17383 0.83393 0.83059 0.80711 0.13278 0.09653 0.13742 1.17436 0.81405 0.75270 0.53429 0.89918 0.94483 0.78032 0.04564 0.19291 0.22672 1.17439 0.81403 0.75458 0.53749 0.78913 0.94212 0.88281 0.20833 0.14620 0.10331 1.17436 0.81407 0.75395 0.53788 0.94331 0.90310 0.77470 0.13594 0.07146 0.23426 1.17439 0.81403 0.75540 0.53565 0.78939 0.91020 0.91351 0.22677 0.02597 0.20855 1.17441 0.81413 0.75526 0.52722 0.91850 0.91978 0.76663 0.12032 -0.01321 0.23891 1.17442 0.81415 0.75611 0.52493 0.78321 0.90887 0.91185 0.23025 -0.05392 0.15949 1.17442 0.81413 0.75567 0.53177 0.90005 0.94096 0.76265 -0.03042 0.14428 0.22924 1.17442 0.81415 0.75604 0.52606 0.78014 0.93112 0.89295 0.21058 0.10280 0.02912 1.17441 0.81418 0.75446 0.53307 0.91872 0.91521 0.77199 0.11089 0.01865 0.23900 1.17442 0.81417 0.75567 0.53782 0.77788 0.93421 0.88904 0.20551 0.10584 0.04668 0.51794 0.27194 0.51138 0.27882 0.51104 0.27728 0.51079 0.26054 0.51086 0.26129 0.51103 0.27688 0.51154 0.27929 0.51593 0.25079 0.51668 0.25119 0.50692 0.19324 0.51186 0.23154 0.51443 0.22528 0.51325 0.22880 0.51113 0.20916 0.51363 0.23347 0.51593 0.25752 0.51530 0.25417 0.51578 0.25668 0.51530 0.25398 0.51569 0.25507 0.51536 0.25324 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 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 H H H H -0.320130 -0.255621 -0.368165 -0.237294 0.560360 -0.691702 -0.693144 -0.457844 -0.377552 0.378485 -0.316010 -0.429998 0.402196 0.421925 0.203966 -0.364984 -0.352369 -0.343041 -0.353854 -0.221969 -0.209364 -0.222754 -0.217362 -0.250582 -0.241259 0.210123 0.209796 0.211690 0.228666 0.227846 0.212089 0.209170 0.233284 0.232133 0.299838 0.256598 0.260290 0.257957 0.279710 0.252894 0.226546 0.230535 0.227536 0.230723 0.229243 0.231396 0.00000 1.28715374e-01 9.03034375e-01 -4.96328072e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.3272 2.2953 -1.2615 2.6395 -125.6070 -137.1460 -145.3232 0.9764 -2.3386 -1.5431 10.4184 -1.1206 -9.2978 0.9764 -2.3386 -1.5431 12.4304 73.2758 -27.3075 47.9423 -1.6280 13.2674 20.0756 39.9597 -10.2270 1.6553 -12092.8087 -2528.1877 -1028.9459 297.3562 -79.8422 353.5197 423.0023 -302.3036 471.6178 -2517.9996 -2334.4942 -628.0739 24.2965 -72.2701 191.3383 0 -1054.7525346 3.803E-9 1.247E-5 7.7458484,-0.833148,-6.9127004,0.7259378,-1.7386593,-1.1472907 C01 [X(C22H21N1O2)] 0.1287154 0.9030344 -0.4963281 @ 0.000021877 -0.000032498 -0.000035084 -0.000001084 0.000004561 -0.000000645 -0.000026893 0.000000868 -0.000005695 0.000008175 0.000001823 0.000006872 0.000002621 0.000024913 -0.000011855 -0.000004762 -0.000000397 -0.000003541 -0.000000442 -0.000000654 -0.000009131 0.000014800 -0.000012167 0.000002776 -0.000015856 -0.000004711 0.000010403 -0.000010396 0.000016545 0.000014857 -0.000011262 -0.000001922 -0.000000773 0.000021676 -0.000004858 -0.000000761 0.000043450 0.000000087 0.000022267 0.000023643 -0.000006520 -0.000033123 -0.000008104 0.000019047 0.000041756 -0.000032914 0.000006547 -0.000002511 0.000003693 -0.000024953 0.000014837 0.000003904 -0.000004648 -0.000001980 -0.000013276 0.000034067 0.000005244 0.000008150 -0.000015839 -0.000001767 -0.000000274 0.000013726 0.000000778 -0.000031941 -0.000013465 -0.000003343 -0.000008874 -0.000019117 0.000017860 0.000001241 0.000021148 0.000012151 0.000009554 -0.000016938 -0.000023963 -0.000003186 0.000007179 -0.000000481 0.000004396 -0.000002333 0.000002552 0.000001349 0.000000664 -0.000001157 -0.000001538 0.000000709 0.000000947 -0.000000605 0.000008703 -0.000003418 0.000000371 0.000008457 -0.000000559 -0.000001386 0.000002250 -0.000002200 -0.000003884 0.000008618 0.000002531 0.000000022 -0.000000116 -0.000007804 0.000003809 0.000002272 0.000001296 -0.000002060 -0.000000071 -0.000001101 -0.000003378 0.000000907 -0.000001798 0.000000023 -0.000002456 0.000000776 -0.000008354 0.000001880 0.000003332 0.000003033 -0.000007507 -0.000004671 0.000001128 -0.000004344 0.000002465 0.000002461 -0.000005199 -0.000003133 0.000005881 0.000000987 0.000011807 0.000004356 0.000001765 -0.000013296 -0.000001769 -0.000001428 0.000006681 0.000002625 -0.000005580 -0.000008399 310.2408999999998 AuxInfo=1/0/N:6,7,24,25,20,22,21,23,16,18,17,19,8,9,11,12,4,5,13,14,10,15,3,2,1/E:(1,2)(3,4)(5,6,7,8)(9,10,11,12)(13,14)(15,16)(19,20)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,18.3,19.3,20.3,21.3,22.3,24.1/rA:46OO1NCC3CCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s4;s5;s5;s1;s8s10;s9s10;s3;s3;s1s2s3;s13;s14;s13;s14;s16;s17;s18;s19;s20s22;s21s23;s4;s6;s6;s6;s7;s7;s7;s8;s9;s11;s12;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2020 CBGUSER 000271905 EM64L-G09RevD.01 15-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 132 C1[X(C22H21NO2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 310.2408999999998 0 1 AuxInfo=1/0/N:6,7,24,25,20,22,21,23,16,18,17,19,8,9,11,12,4,5,13,14,10,15,3,2,1/E:(1,2)(3,4)(5,6,7,8)(9,10,11,12)(13,14)(15,16)(19,20)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,18.3,19.3,20.3,21.3,22.3,24.1/rA:46OO1NCC3CCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s4;s5;s5;s1;s8s10;s9s10;s3;s3;s1s2s3;s13;s14;s13;s14;s16;s17;s18;s19;s20s22;s21s23;s4;s6;s6;s6;s7;s7;s7;s8;s9;s11;s12;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-10156.inp" -scrdir="/scratch/" chk=000271905-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 000271905 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 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 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 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 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000153 0.000041 0.078827 0.025427 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.299017e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1991.4893039564 292 684 292 88 88 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 46 46 46 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 310.2408999999998 AuxInfo=1/0/N:6,7,24,25,20,22,21,23,16,18,17,19,8,9,11,12,4,5,13,14,10,15,3,2,1/E:(1,2)(3,4)(5,6,7,8)(9,10,11,12)(13,14)(15,16)(19,20)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,18.3,19.3,20.3,21.3,22.3,24.1/rA:46OO1NCC3CCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s4;s5;s5;s1;s8s10;s9s10;s3;s3;s1s2s3;s13;s14;s13;s14;s16;s17;s18;s19;s20s22;s21s23;s4;s6;s6;s6;s7;s7;s7;s8;s9;s11;s12;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.364411 0.000000 2.282689 2.368004 0.000000 5.792226 6.754098 8.017341 0.000000 4.261972 5.323921 6.488727 1.530923 0.000000 6.509473 7.542495 8.730507 1.552665 2.548416 0.000000 6.510572 7.707376 8.747272 1.551933 2.551782 2.555042 0.000000 3.782139 4.260908 5.804594 2.565626 1.415437 3.624262 3.643313 0.000000 3.681143 5.315647 5.961390 2.572760 1.421067 3.164823 3.156083 2.427791 0.000000 1.428395 2.937243 3.655659 4.371612 2.840723 5.144680 5.158402 2.426036 2.437857 0.000000 2.531852 2.891988 4.414822 3.880665 2.479831 4.820915 4.841705 1.414912 2.834567 1.412159 0.000000 2.369189 4.309072 4.621395 3.870247 2.463751 4.467319 4.467689 2.808205 1.407370 1.413498 2.458650 0.000000 3.659082 2.902115 1.449593 9.256720 7.742688 9.969326 10.051729 6.916047 7.326522 4.955981 5.502608 6.017855 0.000000 2.606461 3.668482 1.457244 8.296925 6.781299 8.963692 8.851301 6.371006 5.979509 4.005827 5.084907 4.578311 2.489603 0.000000 1.408543 1.253686 1.401175 6.773110 5.260523 7.525546 7.595524 4.463352 4.925014 2.506432 3.058369 3.704397 2.483870 2.487243 0.000000 4.724262 4.209278 2.468122 10.416579 8.894903 11.184244 11.091691 8.118212 8.393827 6.082431 6.708993 7.046394 1.419521 2.883472 3.705408 0.000000 3.539025 4.661482 2.475754 9.040000 7.552781 9.507811 9.639642 7.279393 6.611251 4.870318 6.051061 5.217934 3.143334 1.413463 3.522480 3.376263 0.000000 4.325331 2.870586 2.506523 9.514132 8.051398 10.151706 10.475557 7.085647 7.816047 5.426974 5.710579 6.606733 1.419286 3.750835 2.996074 2.452521 4.233705 0.000000 2.977209 4.350836 2.491564 8.198056 6.735806 9.011279 8.511916 6.437727 5.887026 4.168291 5.262818 4.562844 3.518181 1.413516 3.193913 3.628618 2.452711 4.859930 0.000000 6.033410 5.170191 3.765761 11.653386 10.142080 12.412690 12.382430 9.278903 9.713114 7.356020 7.865498 8.382521 2.453008 4.265959 4.897203 1.410618 4.567559 2.827719 5.007236 0.000000 4.504545 5.956614 3.770771 9.637098 8.210120 10.059422 10.074035 8.135677 7.104436 5.715989 7.012669 5.768486 4.446201 2.443975 4.757791 4.401157 1.412333 5.601335 2.828563 5.519114 0.000000 5.726135 4.156206 3.787699 10.857537 9.413786 11.495793 11.835261 8.393586 9.220142 6.825236 7.035775 8.017396 2.447592 4.888849 4.385024 2.818043 5.229287 1.411157 5.952870 2.437528 6.511286 0.000000 4.073997 5.715241 3.780647 8.846546 7.459998 9.584767 8.995840 7.387777 6.429694 5.126292 6.341226 5.177242 4.719844 2.443199 4.517958 4.601302 2.827377 6.088752 1.412159 5.892311 2.447502 7.106787 0.000000 6.464075 5.159413 4.290579 11.863539 10.384384 12.564863 12.732623 9.411073 10.091855 7.686115 8.017627 8.819182 2.841639 5.109195 5.181731 2.451983 5.380174 2.458009 6.027561 1.413346 6.488058 1.413637 7.037135 0.000000 4.728065 6.402751 4.281871 9.548157 8.169126 10.096698 9.772703 8.186583 7.021707 5.829191 7.142333 5.751546 5.099855 2.825088 5.164837 4.929249 2.450732 6.403050 2.451465 6.118597 1.414678 7.350812 1.414939 7.241464 0.000000 6.240875 6.834458 8.367218 1.108897 2.143286 2.163325 2.162895 2.598886 3.454022 4.818695 4.013178 4.607032 9.510682 8.809903 7.047749 10.705137 9.636139 9.649412 8.750638 11.876898 10.342532 10.938735 9.517925 11.993113 10.289238 0.000000 6.414712 7.746662 8.651893 2.205702 2.838724 1.106159 2.830886 4.105782 2.926182 5.139286 5.119452 4.205617 9.953535 8.716680 7.555585 11.118274 9.144231 10.238697 8.737680 12.390488 9.565274 11.611921 9.170120 12.625725 9.578062 3.095649 0.000000 7.590595 8.559682 9.813824 2.200997 3.508718 1.106038 2.789084 4.521648 4.192971 6.209654 5.802908 5.534577 11.043698 10.053320 8.590919 12.261027 10.607243 11.201984 10.062332 13.483550 11.136187 12.533192 10.611790 13.618657 11.139080 2.504581 1.787129 0.000000 6.374533 7.182221 8.496234 2.207247 2.793103 1.104831 3.523740 3.556618 3.464356 5.058225 4.652000 4.567886 9.652902 8.850001 7.265979 10.934397 9.339716 9.697865 9.067295 12.101914 9.996688 11.003513 9.735737 12.143677 10.184871 2.518306 1.786026 1.792561 0.000000 6.378050 7.477502 8.527310 2.206355 2.799304 3.523687 1.104797 3.590476 3.452251 5.083610 4.689876 4.570243 9.799809 8.655611 7.391203 10.773038 9.570517 10.272811 8.199978 12.050090 10.023881 11.605514 8.720847 12.441041 9.629687 2.516878 3.852133 3.801590 4.381901 0.000000 7.591272 8.705897 9.828647 2.199709 3.510678 2.787325 1.105948 4.536927 4.185580 6.220778 5.820205 5.534284 11.118357 9.952579 8.652408 12.176303 10.725578 11.497363 9.615748 13.455610 11.148905 12.846474 10.080632 13.774219 10.844652 2.504055 3.162286 2.563896 3.800573 1.792679 0.000000 6.415590 7.913389 8.669150 2.205536 2.841908 2.831827 1.106052 4.123150 2.916385 5.153346 5.139585 4.205902 10.039027 8.596025 7.627770 11.020988 9.286453 10.572323 8.199800 12.358539 9.581010 11.961128 8.526440 12.799001 9.221505 3.095551 2.658708 3.165283 3.852552 1.786281 1.786599 0.000000 4.684200 4.712152 6.535641 2.762779 2.172917 3.848578 3.874477 1.097089 3.424811 3.415654 2.164376 3.905266 7.519686 7.243648 5.153680 8.741673 8.201382 7.545290 7.329888 9.819302 9.124986 8.775050 8.346562 9.844147 9.192953 2.329682 4.569403 4.563324 3.710474 3.756431 4.585463 4.591991 0.000000 4.530489 6.339180 6.774527 2.786141 2.186126 3.052545 3.026293 3.428596 1.096419 3.425424 3.930866 2.161427 8.176476 6.610458 5.849941 9.185793 7.108589 8.732371 6.439348 10.533916 7.417526 10.142450 6.772006 10.975089 7.258801 3.841140 2.474854 3.976367 3.562208 3.525251 3.955065 2.441339 4.341176 0.000000 2.818466 2.231851 4.195030 4.752184 3.466414 5.707077 5.739131 2.187091 3.924666 2.180365 1.090157 3.447668 5.054972 5.132265 2.810252 6.286263 6.176919 5.089721 5.417177 7.325426 7.277177 6.331491 6.641736 7.355087 7.482147 4.689278 6.102200 6.641201 5.437627 5.495972 6.668994 6.133116 2.500675 5.020953 0.000000 2.523315 4.772837 4.535644 4.760167 3.462862 5.203349 5.197577 3.902210 2.189090 2.164733 3.438226 1.094253 5.969315 4.166566 3.921224 6.871037 4.608473 6.709299 4.105054 8.241107 4.952099 8.106717 4.480293 8.795870 4.893834 5.590867 4.742041 6.253881 5.338451 5.330705 6.248351 4.735339 4.999198 2.509934 4.336275 0.000000 4.750754 4.710871 2.680782 10.450466 8.931470 11.256458 10.988912 8.274596 8.315558 6.131640 6.898346 6.950361 2.182025 2.562654 3.987580 1.093997 3.085327 3.444759 2.970108 2.173882 3.839935 3.912032 3.753358 3.440981 4.130856 10.815821 11.118829 12.332194 11.105687 10.637878 12.087481 10.836382 8.973094 9.030592 6.603587 6.660507 0.000000 3.893111 4.653018 2.680725 9.338208 7.857573 9.694837 10.085370 7.517017 6.987513 5.188228 6.274493 5.621927 3.047893 2.171831 3.674087 3.440993 1.094932 3.833424 3.439433 4.440187 2.186205 4.749265 3.922232 5.017361 3.447992 9.891365 9.360943 10.799214 9.405350 10.086832 11.151987 9.780577 8.392326 7.520783 6.322414 5.092847 3.463228 0.000000 4.025097 2.316362 2.746846 8.794645 7.379173 9.365433 9.859887 6.373835 7.252791 4.924303 5.059031 6.142143 2.182128 4.101407 2.734851 3.443718 4.602347 1.091069 5.233933 3.918685 6.012795 2.174020 6.507847 3.443972 6.840282 8.881173 9.508782 10.396520 8.841194 9.720670 10.845681 10.015053 6.777340 8.199602 4.408978 6.368376 4.350308 4.142039 0.000000 2.946057 4.088923 2.709700 7.841794 6.408294 8.813125 8.091197 6.006087 5.725461 3.960410 4.857254 4.499743 3.706404 2.173776 3.099768 3.873931 3.440623 4.980262 1.094864 5.216791 3.923377 6.075826 2.184612 6.188250 3.447644 8.307306 8.643245 9.830580 8.918468 7.657479 9.186346 7.874133 6.817914 6.362263 4.939895 4.260035 3.285865 4.336019 5.307863 0.000000 6.889714 6.176418 4.635210 12.549573 11.034604 13.341314 13.203203 10.207434 10.553918 8.237835 8.798035 9.206113 3.440907 4.901151 5.833891 2.168449 5.121703 3.923344 5.461753 1.095666 5.858091 3.434698 6.163009 2.180817 6.343519 12.798198 13.286461 14.414050 13.074189 12.833000 14.285857 13.141709 10.766215 11.337956 8.284879 8.997579 2.492047 5.090449 5.014305 5.686715 0.000000 5.384757 6.793947 4.647660 10.348097 8.956103 10.639432 10.817122 8.946485 7.802388 6.547762 7.859100 6.510026 5.187188 3.435359 5.632661 5.104492 2.174071 6.216394 3.924021 6.068537 1.095463 7.025232 3.441779 6.971072 2.181041 11.090680 10.081185 11.708675 10.538143 10.845941 11.870354 10.275831 9.948194 8.034428 8.146577 5.637459 4.618534 2.516138 6.618550 5.018821 6.351407 0.000000 6.407863 4.617426 4.668911 11.208609 9.820363 11.789085 12.279781 8.738665 9.736774 7.381626 7.444305 8.609608 3.435374 5.848384 5.058378 3.913708 6.147496 2.166210 6.952370 3.433463 7.456339 1.095694 8.133438 2.179146 8.357088 11.212466 11.970051 12.797156 11.214013 12.084472 13.252319 12.472440 9.020366 10.685516 6.670238 8.779577 5.007701 5.565058 2.490211 7.047775 4.345553 7.915951 0.000000 4.738642 6.416123 4.662201 9.010468 7.706002 9.834142 8.974744 7.710960 6.686087 5.616580 6.772772 5.560813 5.599692 3.434619 5.271364 5.407203 3.922855 6.983070 2.173628 6.660694 3.441585 7.984279 1.095482 7.859030 2.181019 9.694002 9.410418 10.812885 10.098691 8.619561 10.034292 8.469469 8.651719 6.952379 7.119124 4.889957 4.487907 5.017691 7.404292 2.513339 6.842107 4.349382 9.022511 0.000000 7.552293 6.159195 5.385769 12.894122 11.427605 13.590873 13.782589 10.419470 11.167548 8.756933 9.038117 9.904766 3.936877 6.171991 6.255272 3.445200 6.372977 3.449803 7.062855 2.182845 7.417914 2.183282 8.021672 1.095240 8.182526 12.988457 13.673367 14.636751 13.140959 13.480315 14.815691 13.871196 10.805349 12.058848 8.330473 9.887564 4.346155 5.967765 4.347474 7.216450 2.519110 7.828338 2.516670 8.821086 0.000000 5.716463 7.480999 5.377326 10.202955 8.891507 10.704704 10.316619 9.030506 7.670626 6.724512 8.065511 6.485621 6.163512 3.920581 6.238008 5.898854 3.443348 7.465985 3.443684 7.014415 2.181164 8.367903 2.181135 8.182657 1.095493 11.004491 10.105623 11.716320 10.856295 10.193684 11.360922 9.676292 10.060543 7.775294 8.471323 5.548809 5.043318 4.355108 7.918785 4.353818 7.129943 2.514452 9.378855 2.513893 9.080344 0.000000 C22H21NO2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 310.2408999999998 AuxInfo=1/0/N:6,7,24,25,20,22,21,23,16,18,17,19,8,9,11,12,4,5,13,14,10,15,3,2,1/E:(1,2)(3,4)(5,6,7,8)(9,10,11,12)(13,14)(15,16)(19,20)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,18.3,19.3,20.3,21.3,22.3,24.1/rA:46OO1NCC3CCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s4;s5;s5;s1;s8s10;s9s10;s3;s3;s1s2s3;s13;s14;s13;s14;s16;s17;s18;s19;s20s22;s21s23;s4;s6;s6;s6;s7;s7;s7;s8;s9;s11;s12;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3984726 0.1038847 0.0869343 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= 18528 NPrTT= 94983 LenC2= 14980 LenP2D= 46068. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 292 RedAO= T EigKep= 6.36D-04 NBF= 292 NBsUse= 292 1.00D-06 EigRej= -1.00D+00 NBFU= 292 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= 275 275 275 275 275 MxSgAt= 46 MxSgA2= 46. 1 Closed 1 0 1 -1054.26447084517 -1054.12928157780 0.135189267365 -1054.54403286588 -0.414751288073 -1054.53349180579 0.010541060090 -1054.67521008009 -0.141718274303 -1054.75114168897 -0.075931608884 -1054.75183658419 -0.000694895221 -1054.75244754106 -0.000610956864 -1054.75248514420 -0.000037603143 -1054.75247646367 0.000008680533 -1054.75247374865 0.000002715018 -1054.75247746526 -0.000003716614 -1054.75247745557 0.000000009691 -1054.75247755801 -0.000000102441 -1054.75247756756 -0.000000009543 -1054.75247756794 -0.000000000381 -1054.75247756798 -0.000000000040 -1054.75247756802 -0.000000000037 -1054.75247757 18 1.049323371556e+03 -6.437021071372e+03 2.341455918292e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=927855185. IVT= 278422 IEndB= 278422 NGot= 939524096 MDV= 24245644 LenX= 24245644 LenY= 24159939 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= 42778 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= 46. Will process 47 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111111111 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= 939523340 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=927590462. 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= 42778 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. CalDSu: requested number of processors reduced to: 2 ShMem 1 Linda. There are 141 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 138 vectors produced by pass 0 Test12= 1.80D-14 1.00D-09 XBig12= 5.81D+02 1.11D+01. AX will form 138 AO Fock derivatives at one time. CalDSu: requested number of processors reduced to: 2 ShMem 1 Linda. 138 vectors produced by pass 1 Test12= 1.80D-14 1.00D-09 XBig12= 1.56D+02 2.47D+00. CalDSu: requested number of processors reduced to: 2 ShMem 1 Linda. 138 vectors produced by pass 2 Test12= 1.80D-14 1.00D-09 XBig12= 5.59D-01 6.76D-02. CalDSu: requested number of processors reduced to: 2 ShMem 1 Linda. 138 vectors produced by pass 3 Test12= 1.80D-14 1.00D-09 XBig12= 2.83D-04 1.13D-03. CalDSu: requested number of processors reduced to: 2 ShMem 1 Linda. 94 vectors produced by pass 4 Test12= 1.80D-14 1.00D-09 XBig12= 6.01D-08 2.60D-05. CalDSu: requested number of processors reduced to: 3 ShMem 1 Linda. 12 vectors produced by pass 5 Test12= 1.80D-14 1.00D-09 XBig12= 5.90D-12 1.37D-07. 3 vectors produced by pass 6 Test12= 1.80D-14 1.00D-09 XBig12= 1.85D-15 2.56D-09. InvSVY: IOpt=1 It= 1 EMax= 2.49D-14 Solved reduced A of dimension 661 with 141 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 259.54 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 348.701 13.873 268.332 -5.225 -3.142 161.600 531.682 11.091 543.237 -16.185 -3.167 302.125 (Enter /mnt/data/applications/G09/g09/l716.exe) PT5152S 2018-03-15T08:55:10.000+01:00 -18.81412 -18.75419 -14.05677 -10.05648 -9.96843 -9.95818 -9.95519 -9.91792 -9.91788 -9.91732 -9.91722 -9.91704 -9.90829 -9.90781 -9.90754 -9.90727 -9.90669 -9.90540 -9.90477 -9.90392 -9.90385 -9.90258 -9.90151 -9.88223 -9.88193 -1.02074 -0.94315 -0.88676 -0.78553 -0.78134 -0.77017 -0.72602 -0.69237 -0.68910 -0.68495 -0.67675 -0.67443 -0.65689 -0.61172 -0.60341 -0.57662 -0.56353 -0.55702 -0.54701 -0.54082 -0.52035 -0.50500 -0.49594 -0.48186 -0.45181 -0.43791 -0.43307 -0.42722 -0.42332 -0.40683 -0.40544 -0.40138 -0.39415 -0.39128 -0.38631 -0.38476 -0.37949 -0.37342 -0.37252 -0.36454 -0.35846 -0.34611 -0.33693 -0.33603 -0.33318 -0.32532 -0.32142 -0.31827 -0.31521 -0.30662 -0.30298 -0.29915 -0.28636 -0.28132 -0.27982 -0.26383 -0.24575 -0.23771 -0.22906 -0.22543 -0.22252 -0.20652 -0.19161 -0.05452 -0.05285 -0.04901 -0.03635 -0.03472 -0.02607 0.00289 0.05521 0.08008 0.08213 0.09277 0.09814 0.09970 0.10180 0.10796 0.11292 0.11378 0.12247 0.13014 0.13114 0.13329 0.13661 0.13825 0.14237 0.14671 0.14858 0.15055 0.15594 0.16190 0.16902 0.17063 0.17425 0.18364 0.18963 0.19311 0.19562 0.19862 0.20114 0.20942 0.21999 0.22290 0.22687 0.23507 0.23753 0.24141 0.24519 0.25525 0.26467 0.26731 0.27138 0.27385 0.27877 0.28058 0.28670 0.29422 0.29522 0.30445 0.31341 0.31443 0.31717 0.32012 0.32788 0.33017 0.33483 0.33740 0.34226 0.34600 0.35161 0.35409 0.35663 0.36124 0.36299 0.36932 0.36995 0.37875 0.38154 0.38566 0.39386 0.39547 0.39741 0.39950 0.40415 0.41216 0.41533 0.41811 0.42327 0.43054 0.43140 0.43849 0.44544 0.44864 0.45129 0.45345 0.46108 0.46693 0.47362 0.48323 0.48886 0.49173 0.49678 0.50493 0.52020 0.53036 0.53373 0.54283 0.56902 0.57929 0.58272 0.59711 0.60578 0.60942 0.61572 0.61610 0.62455 0.63175 0.63792 0.64954 0.65689 0.67163 0.67679 0.68936 0.70080 0.70671 0.71633 0.72670 0.77006 0.78746 0.80426 0.81935 0.82399 0.85540 0.87131 0.87981 0.89703 0.90814 0.91496 0.91929 0.92984 0.93545 0.95124 0.95687 0.95843 0.96205 0.97785 0.99901 1.00787 1.01531 1.02810 1.03606 1.04255 1.05960 1.06195 1.07526 1.08926 1.10788 1.11073 1.11930 1.12670 1.12967 1.13723 1.16700 1.17077 1.19639 1.21630 1.23361 1.24112 1.26069 1.29349 1.33811 1.34142 1.34680 1.36307 1.42315 1.48575 1.50615 1.50767 1.54440 1.69724 1.76738 22.27488 22.31665 22.34634 22.40243 22.52085 22.53284 22.54884 22.55584 22.55905 22.57453 22.58929 22.62546 22.62655 22.63546 22.64857 22.66122 22.68239 22.68618 22.72810 22.76315 22.77311 22.78831 31.55586 41.52527 41.55711 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 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 H H H H -0.320208 -0.255708 -0.368269 -0.237158 0.560702 -0.691727 -0.693237 -0.457896 -0.377846 0.378444 -0.315914 -0.430104 0.402214 0.422215 0.204237 -0.364962 -0.352655 -0.342940 -0.353921 -0.221951 -0.209330 -0.222746 -0.217368 -0.250595 -0.241256 0.210097 0.209779 0.211675 0.228649 0.227849 0.212090 0.209176 0.233292 0.232204 0.299818 0.256573 0.260253 0.258065 0.279617 0.252922 0.226522 0.230527 0.227505 0.230738 0.229231 0.231397 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 -0.320208 -0.255708 -0.368269 -0.027062 0.560702 -0.041624 -0.044121 -0.224604 -0.145642 0.378444 -0.016096 -0.173530 0.402214 0.422215 0.204237 -0.104709 -0.094591 -0.063322 -0.100999 0.004571 0.021198 0.004758 0.013370 -0.021364 -0.009859 0.00000 -3.48139653e-02 1.03364814e+00 9.52489439e-02 3.48701195e+02 1.38729816e+01 2.68332040e+02 -5.22482623e+00 -3.14245039e+00 1.61600364e+02 -23.1253 -9.9001 -3.6467 -1.2089 -0.0005 -0.0004 -0.0003 17.0958 19.9753 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -21.2457 15.5604 19.5540 35.8095 41.8206 50.9699 60.9523 68.4194 90.7670 107.9697 146.7831 177.1437 199.9006 203.8769 230.7825 235.8899 248.4277 271.2329 299.9652 317.0830 349.5966 390.4536 404.2265 404.5336 409.0070 415.1168 433.0671 452.7754 504.3291 518.9960 541.7409 545.6130 611.9929 614.4191 616.9600 625.7001 665.8884 676.0505 692.7187 698.4556 699.4776 733.8658 749.1517 763.1015 773.5692 794.4583 833.8998 835.0473 846.6563 848.7513 889.1743 908.1002 913.6716 915.3402 933.8989 952.9665 957.8856 967.5131 971.8480 973.8246 974.6225 987.0971 989.1320 989.9529 994.2662 1008.1098 1025.3774 1030.4359 1051.0929 1078.1015 1092.0676 1109.3291 1112.9785 1153.1882 1156.4933 1165.3713 1171.7478 1173.5334 1181.0946 1195.9017 1197.3252 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