Gaussian 09 GINC-KIMIK2069 CBGUSER 000208899 EM64L-G09RevD.01 12-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 252.18339999999984 0 1 AuxInfo=1/0/N:18,10,14,20,19,9,17,7,16,8,12,15,5,13,6,11,4,3,1,2/CRV:4.3,5.3,7.3,9.3,12.3,14.3,16.3,20.1/rA:44OO1NNCCCCCCC3CC3CC3C3C3CC3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s3;s5;s6;s7s8;s5;s2s4s6;s1s3;s4;s4;s13;s13;s15;s15;s16;s17s19;s5;s6;s7;s7;s8;s8;s9;s9;s10;s10;s10;s12;s12;s14;s14;s14;s1;s16;s17;s18;s18;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-18257.inp" -scrdir="/scratch/" chk=000208899.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 000208899 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 1 1 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 10 12 12 13 13 14 14 14 15 15 16 16 17 17 18 18 18 19 19 20 12 37 11 5 6 12 11 13 14 7 10 21 8 11 22 9 23 24 9 25 26 27 28 29 30 31 32 33 15 16 34 35 36 17 18 19 38 20 39 40 41 42 20 43 44 1.4284 0.9876 1.2231 1.5047 1.4972 1.4948 1.4015 1.4468 1.4853 1.5449 1.531 1.128 1.5427 1.5417 1.1289 1.5325 1.1055 1.104 1.5332 1.1069 1.1074 1.1143 1.1045 1.0976 1.0967 1.0944 1.1094 1.1081 1.4139 1.4045 1.1011 1.1017 1.1084 1.4034 1.4919 1.3961 1.0911 1.3968 1.0895 1.1004 1.1007 1.0974 1.3983 1.0885 1.0894 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 12 5 5 6 11 11 13 3 3 3 7 7 10 3 3 3 8 8 11 5 5 5 9 9 23 6 6 6 9 9 25 7 7 7 8 8 27 5 5 5 29 29 30 2 2 4 1 1 1 3 3 32 4 4 15 4 4 4 34 34 35 13 13 17 13 13 19 15 15 20 15 15 15 40 40 41 16 16 20 17 17 19 1 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 37 6 12 12 13 14 14 7 10 21 10 21 21 8 11 22 11 22 22 9 23 24 23 24 24 9 25 26 25 26 26 8 27 28 27 28 28 29 30 31 30 31 31 4 6 6 3 32 33 32 33 33 15 16 16 34 35 36 35 36 36 17 18 18 19 38 38 20 39 39 40 41 42 41 42 42 20 43 43 19 44 44 110.9 111.5777 114.2585 110.9157 124.1197 119.5102 115.3037 112.3262 111.2192 105.0312 111.3985 108.3262 108.2166 114.1744 107.2326 107.408 110.5796 108.074 109.2528 109.8035 109.7611 110.8421 109.9617 110.5563 105.8477 112.4173 108.8018 109.6111 110.1165 109.4737 106.2287 111.5769 109.6402 110.3578 108.7223 110.079 106.3113 111.1438 110.3867 112.9876 107.1285 107.8276 107.1047 118.8004 123.7909 117.3134 108.2335 102.8344 109.064 115.538 109.448 111.3505 120.1699 119.0405 120.7814 110.1103 111.2581 109.7623 109.0141 108.5353 108.0944 118.3139 121.2972 120.3888 119.8342 119.6074 120.5504 120.8927 119.5462 119.561 111.6287 111.0105 112.8332 106.488 107.1762 107.3755 119.8876 119.9452 120.1668 120.2897 119.7687 119.9416 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 37 37 37 6 6 6 12 12 12 5 5 5 12 12 12 5 5 5 6 6 6 13 13 14 14 11 11 14 14 11 11 11 13 13 13 3 3 3 10 10 10 21 21 21 3 3 3 7 7 7 21 21 21 3 3 3 11 11 11 22 22 22 3 3 8 8 22 22 5 5 5 23 23 23 24 24 24 6 6 6 25 25 25 26 26 26 4 4 16 16 4 4 15 15 13 13 18 18 13 13 13 17 17 17 13 13 38 38 15 15 39 39 16 16 43 43 1 1 1 3 3 3 3 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 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 13 13 13 13 13 13 13 13 15 15 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 19 19 19 19 12 12 12 5 5 5 5 5 5 6 6 6 6 6 6 12 12 12 12 12 12 11 11 11 11 13 13 13 13 14 14 14 14 14 14 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 10 10 10 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 20 3 32 33 7 10 21 7 10 21 8 11 22 8 11 22 1 32 33 1 32 33 2 6 2 6 15 16 15 16 34 35 36 34 35 36 9 23 24 9 23 24 9 23 24 29 30 31 29 30 31 29 30 31 9 25 26 9 25 26 9 25 26 2 4 2 4 2 4 8 27 28 8 27 28 8 27 28 7 27 28 7 27 28 7 27 28 17 18 17 18 19 38 19 38 20 39 20 39 40 41 42 40 41 42 20 43 20 43 19 44 19 44 17 44 17 44 51.084 173.8074 -67.9113 55.4436 -178.9264 -62.0873 -71.3761 54.254 171.093 -50.5897 72.2738 -170.4 78.0284 -159.1082 -41.782 -174.9307 70.4492 -56.1787 57.9079 -56.7121 176.66 171.8536 -11.5609 4.2336 -179.1808 97.9469 -83.0832 -93.9636 85.0063 -131.8722 107.1481 -12.4485 59.4501 -61.5296 178.8738 -57.8946 -178.8867 64.5454 176.5731 55.581 -60.9869 57.6595 -63.3326 -179.9005 46.0804 164.8052 -75.2944 172.2249 -69.0502 50.8501 -68.796 49.9288 169.8292 48.7032 -73.5366 170.6964 -72.3213 165.4388 49.6718 168.1389 45.899 -69.868 -99.1758 84.4247 25.8854 -150.514 144.7123 -31.6871 55.0296 -65.4759 177.7487 175.9008 55.3954 -61.38 -67.5798 171.9147 55.1393 -50.7789 70.2627 -173.6574 70.7136 -168.2447 -52.1648 -172.85 -51.8083 64.2715 179.0022 -0.8785 0.0504 -179.8303 -178.8281 2.1955 0.1353 -178.8411 -0.2232 179.7422 179.6586 -0.376 -51.9683 66.6742 -172.7411 128.1535 -113.2041 7.3807 -0.1505 179.6082 178.8161 -1.4252 0.2112 -179.8061 -179.7542 0.2284 -0.0205 179.9969 -179.7786 0.2387 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 253 264 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 14196 NPrTT= 71368 LenC2= 13158 LenP2D= 42427. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 248 RedAO= T EigKep= 6.12D-04 NBF= 248 NBsUse= 248 1.00D-06 EigRej= -1.00D+00 NBFU= 248 Using GEDIIS/GDIIS optimizer. local minimum Step number 25 out of a maximum of 253 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00076 0.00178 0.00298 0.00355 0.00398 0.00532 0.00555 0.00858 0.01079 0.01171 0.01465 0.01680 0.01925 0.02030 0.02060 0.02083 0.02118 0.02121 0.02179 0.02193 0.02220 0.02462 0.02877 0.03345 0.03847 0.04070 0.04449 0.04614 0.04715 0.04934 0.05070 0.05371 0.05473 0.05688 0.06011 0.06662 0.06717 0.06899 0.07079 0.07234 0.07334 0.07433 0.07491 0.07667 0.07984 0.08183 0.08324 0.08412 0.11342 0.11668 0.12619 0.13816 0.14074 0.15435 0.15722 0.15909 0.15955 0.15996 0.16001 0.16001 0.16014 0.16018 0.16025 0.16045 0.16091 0.16334 0.16687 0.17918 0.18612 0.20186 0.20922 0.21993 0.22455 0.23187 0.24419 0.24772 0.25263 0.25335 0.26678 0.26928 0.27520 0.28287 0.28325 0.28792 0.29382 0.29589 0.30650 0.30942 0.31622 0.32145 0.32241 0.32473 0.32811 0.32831 0.32943 0.32995 0.33077 0.33108 0.33160 0.33282 0.33445 0.33521 0.33566 0.33664 0.33963 0.34031 0.34079 0.34156 0.34427 0.34703 0.34833 0.34900 0.34988 0.35701 0.38481 0.40155 0.41561 0.41854 0.44083 0.44356 0.45714 0.46226 0.47595 0.49887 0.77881 0.84586 RFO step: Lambda=-9.10640090D-09. 1 2 0.00022014 0.00000004 0.00000004 0.00000002 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 2.76828 1.87812 2.40593 2.83682 2.83266 2.77677 2.64185 2.73822 2.79807 2.93665 2.91102 2.09714 2.93916 2.93214 2.09227 2.92763 2.09371 2.09869 2.92866 2.09556 2.08796 2.08768 2.09206 2.08905 2.08809 2.08931 2.09862 2.08957 2.69007 2.67876 2.09052 2.08836 2.08060 2.68447 2.86682 2.66490 2.06920 2.66480 2.07233 2.09323 2.08345 2.08657 2.67792 2.06976 2.06997 1.88087 1.95602 2.04767 1.96365 2.19133 2.07348 2.01693 1.94150 1.96521 1.83342 1.96878 1.87274 1.87311 1.95659 1.92746 1.83997 1.94434 1.90488 1.88623 1.92890 1.91533 1.90168 1.92034 1.93045 1.86602 1.96920 1.88120 1.91126 1.91149 1.91507 1.87291 1.95296 1.90853 1.92109 1.89235 1.91163 1.87544 1.93244 1.91082 1.96603 1.88861 1.89431 1.86907 2.10496 2.12351 2.05471 1.93587 1.79300 1.94251 2.00509 1.88743 1.89944 2.10636 2.06881 2.10494 1.92956 1.92652 1.88446 1.89351 1.91059 1.91930 2.05747 2.13244 2.09314 2.10525 2.06902 2.10873 2.12393 2.07228 2.08698 1.93368 1.95462 1.93662 1.87396 1.86748 1.89413 2.08381 2.09741 2.10196 2.09080 2.09523 2.09716 0.84049 2.99145 -1.26174 1.03177 -3.02182 -0.98892 -1.27926 0.95033 2.98323 -0.96339 1.21593 -3.03391 1.38867 -2.71520 -0.68186 -2.74726 1.51248 -0.61265 1.22833 -0.79512 -2.92025 -3.03197 0.11348 0.04923 -3.08851 1.37883 -1.84642 -1.70410 1.35383 -2.04148 2.14656 0.04813 1.04565 -1.04949 3.13526 -0.99435 -3.11527 1.13022 3.06118 0.94026 -1.09743 1.00197 -1.11895 3.12654 0.78362 2.86446 -1.34117 2.99875 -1.20360 0.87395 -1.22544 0.85539 2.93295 0.87378 -1.23890 3.01217 -1.29618 2.87433 0.84221 2.90554 0.79286 -1.23925 -2.00502 1.13268 0.18127 -2.96422 2.27379 -0.87169 0.90433 -1.19255 3.03419 3.02229 0.92541 -1.13103 -1.20318 2.98312 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0.00001 0.00002 0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00000 -0.00002 -0.00001 0.00003 0.00000 -0.00001 0.00004 0.00002 -0.00004 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00002 0.00000 -0.00001 -0.00001 -0.00001 0.00003 -0.00003 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00001 -0.00005 0.00003 -0.00003 -0.00003 0.00003 0.00005 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00042 0.00043 0.00044 -0.00002 -0.00001 -0.00001 0.00003 0.00004 0.00003 -0.00008 -0.00009 -0.00006 -0.00010 -0.00010 -0.00007 -0.00008 -0.00007 -0.00005 -0.00004 -0.00004 -0.00002 0.00033 0.00029 0.00008 0.00005 -0.00008 -0.00006 0.00016 0.00018 0.00022 0.00022 0.00022 -0.00001 -0.00001 0.00000 0.00008 0.00006 0.00007 0.00005 0.00003 0.00004 0.00008 0.00006 0.00006 -0.00004 -0.00004 -0.00005 0.00000 -0.00001 -0.00001 -0.00003 -0.00003 -0.00004 0.00013 0.00014 0.00014 0.00011 0.00013 0.00012 0.00009 0.00010 0.00009 -0.00016 -0.00012 -0.00017 -0.00013 -0.00016 -0.00012 -0.00005 -0.00005 -0.00004 -0.00004 -0.00004 -0.00003 -0.00004 -0.00004 -0.00004 -0.00005 -0.00007 -0.00006 -0.00008 -0.00009 -0.00009 -0.00005 -0.00006 -0.00006 0.00005 -0.00002 0.00002 -0.00005 -0.00002 -0.00004 0.00000 -0.00002 -0.00001 -0.00001 0.00005 0.00006 0.00060 0.00055 0.00061 0.00053 0.00048 0.00054 -0.00003 -0.00002 -0.00001 0.00000 -0.00001 -0.00001 -0.00002 -0.00002 0.00003 0.00003 0.00003 0.00002 2.76823 1.87812 2.40595 2.83681 2.83260 2.77677 2.64186 2.73820 2.79807 2.93666 2.91102 2.09714 2.93916 2.93215 2.09228 2.92762 2.09371 2.09869 2.92865 2.09557 2.08796 2.08768 2.09206 2.08905 2.08809 2.08931 2.09862 2.08957 2.69004 2.67878 2.09051 2.08837 2.08059 2.68449 2.86683 2.66488 2.06920 2.66479 2.07233 2.09324 2.08346 2.08655 2.67793 2.06976 2.06997 1.88091 1.95600 2.04770 1.96361 2.19130 2.07348 2.01695 1.94153 1.96522 1.83341 1.96877 1.87273 1.87310 1.95658 1.92749 1.83995 1.94433 1.90489 1.88626 1.92892 1.91533 1.90167 1.92035 1.93043 1.86602 1.96918 1.88119 1.91126 1.91150 1.91509 1.87292 1.95295 1.90852 1.92109 1.89235 1.91164 1.87544 1.93245 1.91082 1.96602 1.88860 1.89432 1.86907 2.10493 2.12351 2.05474 1.93588 1.79299 1.94255 2.00510 1.88740 1.89944 2.10635 2.06882 2.10495 1.92956 1.92652 1.88448 1.89351 1.91058 1.91929 2.05746 2.13247 2.09311 2.10524 2.06903 2.10873 2.12393 2.07227 2.08698 1.93363 1.95465 1.93659 1.87394 1.86750 1.89418 2.08381 2.09741 2.10196 2.09079 2.09524 2.09715 0.84091 2.99189 -1.26130 1.03175 -3.02183 -0.98893 -1.27923 0.95037 2.98326 -0.96347 1.21584 -3.03397 1.38857 -2.71530 -0.68193 -2.74734 1.51241 -0.61270 1.22829 -0.79515 -2.92026 -3.03164 0.11377 0.04931 -3.08847 1.37875 -1.84648 -1.70394 1.35402 -2.04126 2.14678 0.04835 1.04564 -1.04950 3.13526 -0.99427 -3.11521 1.13029 3.06123 0.94029 -1.09740 1.00205 -1.11889 3.12660 0.78359 2.86442 -1.34122 2.99874 -1.20361 0.87394 -1.22547 0.85536 2.93291 0.87391 -1.23875 3.01231 -1.29607 2.87445 0.84233 2.90562 0.79296 -1.23916 -2.00517 1.13256 0.18110 -2.96435 2.27364 -0.87181 0.90427 -1.19260 3.03415 3.02224 0.92537 -1.13106 -1.20323 2.98308 0.92665 -0.85204 1.25426 -2.98732 1.24329 -2.93360 -0.89200 -2.98829 -0.88199 1.15961 3.07803 -0.08187 0.02181 -3.13809 -3.07267 0.08950 -0.01464 -3.13566 -0.01443 3.12752 -3.13814 0.00380 -1.72440 0.36734 2.48698 1.39852 -2.79292 -0.67328 -0.00068 -3.13867 3.11987 -0.01813 -0.00042 -3.13939 3.14082 0.00185 0.00814 -3.13607 -3.13706 0.00191 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000032 0.000005 0.001055 0.000220 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.342909e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 1 1 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 10 12 12 13 13 14 14 14 15 15 16 16 17 17 18 18 18 19 19 20 12 37 11 5 6 12 11 13 14 7 10 21 8 11 22 9 23 24 9 25 26 27 28 29 30 31 32 33 15 16 34 35 36 17 18 19 38 20 39 40 41 42 20 43 44 1.4649 0.9939 1.2732 1.5012 1.499 1.4694 1.398 1.449 1.4807 1.554 1.5404 1.1098 1.5553 1.5516 1.1072 1.5492 1.1079 1.1106 1.5498 1.1089 1.1049 1.1048 1.1071 1.1055 1.105 1.1056 1.1105 1.1058 1.4235 1.4175 1.1063 1.1051 1.101 1.4206 1.5171 1.4102 1.095 1.4102 1.0966 1.1077 1.1025 1.1042 1.4171 1.0953 1.0954 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 12 5 5 6 11 11 13 3 3 3 7 7 10 3 3 3 8 8 11 5 5 5 9 9 23 6 6 6 9 9 25 7 7 7 8 8 27 5 5 5 29 29 30 2 2 4 1 1 1 3 3 32 4 4 15 4 4 4 34 34 35 13 13 17 13 13 19 15 15 20 15 15 15 40 40 41 16 16 20 17 17 19 1 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 37 6 12 12 13 14 14 7 10 21 10 21 21 8 11 22 11 22 22 9 23 24 23 24 24 9 25 26 25 26 26 8 27 28 27 28 28 29 30 31 30 31 31 4 6 6 3 32 33 32 33 33 15 16 16 34 35 36 35 36 36 17 18 18 19 38 38 20 39 39 40 41 42 41 42 42 20 43 43 19 44 44 107.7661 112.0717 117.3229 112.5086 125.554 118.8019 115.5615 111.24 112.5982 105.0474 112.8028 107.3003 107.3213 112.1046 110.4355 105.4227 111.4027 109.1419 108.0733 110.5181 109.7405 108.9582 110.0274 110.6068 106.9149 112.8269 107.7848 109.5068 109.5203 109.7257 107.3097 111.8963 109.3505 110.0701 108.4234 109.5285 107.4548 110.7205 109.4822 112.6453 108.2091 108.5361 107.09 120.6052 121.6682 117.7262 110.9173 102.7313 111.2976 114.8829 108.142 108.8299 120.6858 118.5342 120.6039 110.5556 110.3816 107.9716 108.49 109.4686 109.9675 117.8842 122.1795 119.9281 120.6218 118.5461 120.8213 121.6921 118.7328 119.5751 110.7917 111.9916 110.9602 107.3703 106.9985 108.5257 119.3934 120.1727 120.4336 119.7937 120.0477 120.1583 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 37 37 37 6 6 6 12 12 12 5 5 5 12 12 12 5 5 5 6 6 6 13 13 14 14 11 11 14 14 11 11 11 13 13 13 3 3 3 10 10 10 21 21 21 3 3 3 7 7 7 21 21 21 3 3 3 11 11 11 22 22 22 3 3 8 8 22 22 5 5 5 23 23 23 24 24 24 6 6 6 25 25 25 26 26 26 4 4 16 16 4 4 15 15 13 13 18 18 13 13 13 17 17 17 13 13 38 38 15 15 39 39 16 16 43 1 1 1 3 3 3 3 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 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 13 13 13 13 13 13 13 13 15 15 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 19 19 19 12 12 12 5 5 5 5 5 5 6 6 6 6 6 6 12 12 12 12 12 12 11 11 11 11 13 13 13 13 14 14 14 14 14 14 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 10 10 10 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 3 32 33 7 10 21 7 10 21 8 11 22 8 11 22 1 32 33 1 32 33 2 6 2 6 15 16 15 16 34 35 36 34 35 36 9 23 24 9 23 24 9 23 24 29 30 31 29 30 31 29 30 31 9 25 26 9 25 26 9 25 26 2 4 2 4 2 4 8 27 28 8 27 28 8 27 28 7 27 28 7 27 28 7 27 28 17 18 17 18 19 38 19 38 20 39 20 39 40 41 42 40 41 42 20 43 20 43 19 44 19 44 17 44 17 48.1568 171.3977 -72.2924 59.1162 -173.1378 -56.6609 -73.2961 54.4499 170.9267 -55.198 69.6678 -173.8304 79.5648 -155.5695 -39.0676 -157.4064 86.6588 -35.1022 70.378 -45.5568 -167.3178 -173.7188 6.5017 2.8207 -176.9588 79.0013 -105.7923 -97.6375 77.569 -116.9683 122.989 2.7574 59.9113 -60.1314 179.637 -56.9721 -178.492 64.757 175.3927 53.8728 -62.8783 57.4088 -64.1111 179.1378 44.8984 164.1214 -76.8434 171.8155 -68.9615 50.0738 -70.2128 49.0102 168.0454 50.0639 -70.9835 172.5848 -74.2658 164.6868 48.255 166.4751 45.4277 -71.004 -114.8789 64.8981 10.3858 -169.8372 130.2788 -49.9442 51.814 -68.3283 173.8465 173.1642 53.0218 -64.8033 -68.9374 170.9203 53.0951 -48.8151 71.8677 -171.1574 71.2398 -168.0775 -51.1025 -171.2133 -50.5306 66.4444 176.3552 -4.6896 1.2483 -179.7965 -176.0496 5.1301 -0.8391 -179.6594 -0.8259 179.194 -179.8055 0.2144 -98.8353 21.0156 142.4585 80.0991 -160.05 -38.6072 -0.0375 -179.8317 178.7559 -1.0384 -0.0232 -179.8733 179.9568 0.1067 0.4647 -179.6854 -179.7417 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 252.18339999999984 AuxInfo=1/0/N:18,10,14,20,19,9,17,7,16,8,12,15,5,13,6,11,4,3,1,2/CRV:4.3,5.3,7.3,9.3,12.3,14.3,16.3,20.1/rA:44OO1NNCCCCCCC3CC3CC3C3C3CC3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s3;s5;s6;s7s8;s5;s2s4s6;s1s3;s4;s4;s13;s13;s15;s15;s16;s17s19;s5;s6;s7;s7;s8;s8;s9;s9;s10;s10;s10;s12;s12;s14;s14;s14;s1;s16;s17;s18;s18;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.129610 0.000000 2.368717 3.262868 0.000000 4.222669 2.260925 3.187089 0.000000 3.739429 3.320402 1.504691 4.020223 0.000000 2.812824 2.443398 1.497171 2.514744 2.482456 0.000000 4.442314 3.734250 2.533153 4.967995 1.544881 2.950343 0.000000 3.763578 2.849293 2.552110 3.768894 2.938195 1.542727 2.535260 0.000000 4.748987 2.986567 2.971508 4.546091 2.517808 2.556352 1.532482 1.533249 0.000000 4.235606 4.695721 2.505090 5.123114 1.530963 3.841537 2.540939 4.386003 3.884874 0.000000 4.020682 1.223086 2.446620 1.401504 3.026196 1.541695 3.708537 2.535527 3.158332 4.368570 0.000000 1.428370 4.664470 1.494809 4.342914 2.519277 2.464522 3.158552 3.194465 3.774149 2.960789 3.761317 0.000000 3.521006 3.602476 3.291070 1.446812 4.468532 2.936891 5.568613 4.391729 5.368572 5.326299 2.516398 4.042052 0.000000 5.663474 2.732711 4.498759 1.485340 5.063338 3.893216 6.024739 4.981664 5.550468 6.077115 2.494245 5.748840 2.477204 0.000000 3.729262 4.537844 4.205295 2.479635 5.546443 3.600380 6.469388 4.867034 6.103604 6.460358 3.449202 4.627245 1.413915 3.364674 0.000000 3.432953 4.354505 3.274276 2.457349 4.351431 3.549506 5.693282 5.091926 5.864572 4.810747 3.317581 3.870050 1.404465 3.265032 2.450346 0.000000 3.823645 5.840803 4.920299 3.749472 6.344285 4.601726 7.340325 5.890008 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3.480915 5.737078 2.182569 3.956267 1.105488 3.491050 2.174244 2.752159 4.474163 4.138581 6.444544 6.629821 7.437435 6.496250 8.336907 7.827782 7.520724 8.377326 2.529225 4.976227 0.000000 4.220553 4.657380 2.839723 5.647163 2.195281 3.370571 1.104042 2.854379 2.180727 2.810898 4.449659 2.904095 6.040732 6.838041 6.804387 6.107946 7.529825 7.215552 6.917937 7.584633 3.110590 4.123116 1.762841 0.000000 3.490272 3.936438 2.909522 4.566737 3.438785 2.169286 2.875879 1.106850 2.177917 4.700044 3.474011 3.003233 4.921972 5.886330 5.201356 5.552785 6.038545 5.159182 6.344940 6.561022 4.015793 2.397014 3.877690 2.756461 0.000000 4.527495 2.810512 3.486306 3.831564 3.906894 2.180170 3.486354 1.107398 2.170085 5.403824 2.693719 4.185566 4.604742 4.884138 4.905458 5.546570 6.044115 4.527391 6.571967 6.785411 3.990854 2.568652 4.318195 3.873605 1.771033 0.000000 5.415851 2.310453 3.396088 4.274868 2.802612 2.877093 2.176707 2.165474 1.114290 4.189448 2.892683 4.499413 5.337889 5.021679 6.184185 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0.83099 0.80955 0.79026 0.97388 1.00689 1.10218 0.11667 0.17187 0.31842 1.17438 0.81410 0.72978 0.55701 0.79823 0.91443 0.86763 0.04084 0.08806 0.05802 1.17431 0.81394 0.72336 0.64629 0.92562 0.81454 0.86546 0.13477 0.00606 0.06629 1.17427 0.81422 0.72343 0.60975 0.88646 0.88924 0.89367 0.14928 0.13322 0.12983 1.17426 0.81420 0.72078 0.64210 0.86690 0.91750 0.88698 0.05965 0.20169 0.16950 1.17425 0.81424 0.71986 0.64113 0.87313 0.89272 0.90532 0.12654 0.13226 0.16564 1.17420 0.81427 0.72385 0.70941 0.92654 0.89281 0.90891 0.24806 0.17196 0.21436 1.17453 0.81386 0.79021 0.26848 0.82971 0.85491 0.80718 0.06280 0.10921 0.14079 1.17443 0.81417 0.74985 0.61904 0.76817 0.87210 0.92274 0.08829 0.12046 0.18934 1.17435 0.81383 0.75800 0.37675 0.83447 0.84880 0.89905 0.01186 -0.01884 0.01956 1.17425 0.81433 0.73065 0.71666 0.95227 0.86578 0.86768 0.20577 0.16755 0.15841 1.17438 0.81382 0.75904 0.38486 0.85165 0.88436 0.85792 -0.01801 -0.01923 -0.05105 1.17438 0.81394 0.75730 0.51036 0.86874 0.87898 0.87661 0.15125 0.07361 0.22637 1.17436 0.81401 0.75303 0.54373 0.86198 0.88404 0.88369 0.19825 0.09969 0.20067 1.17414 0.81427 0.72270 0.72925 0.93912 0.90486 0.90867 0.24165 0.19491 0.19761 1.17436 0.81409 0.75207 0.52504 0.85343 0.90231 0.87762 0.08051 0.15531 0.13230 1.17439 0.81411 0.75582 0.52205 0.85868 0.89807 0.86452 0.15590 0.13259 0.05844 0.51021 0.24762 0.50257 0.22593 0.51446 0.28522 0.51659 0.28689 0.51561 0.27322 0.51178 0.27269 0.50524 0.23404 0.51735 0.27830 0.51241 0.26036 0.51350 0.26022 0.51643 0.26699 0.51842 0.27719 0.51983 0.25993 0.51401 0.26100 0.51343 0.25269 0.50122 0.22277 0.48083 0.15864 0.51417 0.22545 0.51891 0.23910 0.50970 0.24616 0.51005 0.25366 0.51338 0.25527 0.51834 0.24131 0.51824 0.24750 -1.8580 -0.9925 -0.7558 2.2379 -112.8766 -123.3958 -118.9980 -6.5339 -0.4146 6.6100 5.5469 -4.9723 -0.5746 -6.5339 -0.4146 6.6100 -38.8643 -0.8217 -30.1106 -37.4775 -19.1988 12.8852 -11.6173 15.7196 -21.8715 -1.6672 -4111.8325 -1845.1838 -1023.2548 86.8080 -107.9535 7.9273 10.6696 -13.2824 -4.4438 -953.9076 -835.0740 -485.0558 -6.8588 34.1397 5.1761 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 252.18339999999984 AuxInfo=1/0/N:18,10,14,20,19,9,17,7,16,8,12,15,5,13,6,11,4,3,1,2/CRV:4.3,5.3,7.3,9.3,12.3,14.3,16.3,20.1/rA:44OO1NNCCCCCCC3CC3CC3C3C3CC3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s3;s5;s6;s7s8;s5;s2s4s6;s1s3;s4;s4;s13;s13;s15;s15;s16;s17s19;s5;s6;s7;s7;s8;s8;s9;s9;s10;s10;s10;s12;s12;s14;s14;s14;s1;s16;s17;s18;s18;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.345711 0.000000 2.417050 3.457470 0.000000 4.225661 2.321145 3.075296 0.000000 3.769783 3.582346 1.501179 3.803432 0.000000 3.017128 2.470364 1.498979 2.525937 2.488293 0.000000 4.591034 3.929634 2.521653 4.849128 1.554006 2.977486 0.000000 4.034013 2.820463 2.533897 3.850561 2.955886 1.555339 2.567631 0.000000 4.973790 3.093263 2.970535 4.559094 2.550049 2.586725 1.549236 1.549781 0.000000 4.193803 4.970019 2.530558 4.818218 1.540444 3.864127 2.577486 4.431897 3.935373 0.000000 4.158124 1.273161 2.505715 1.398007 3.070640 1.551620 3.763703 2.566696 3.228268 4.398405 0.000000 1.464913 4.796345 1.469405 4.232007 2.537257 2.468300 3.196138 3.196256 3.794602 3.037669 3.785191 0.000000 3.450744 3.674706 3.168315 1.449002 4.240177 2.972336 5.451212 4.490060 5.388632 4.986183 2.531761 3.909759 0.000000 5.653744 2.767546 4.424043 1.480677 4.869419 3.893123 5.901717 5.039680 5.551876 5.775839 2.478186 5.658642 2.478608 0.000000 3.519314 4.458869 3.973933 2.496264 5.273995 3.513102 6.314190 4.890106 6.077574 6.094921 3.345346 4.360658 1.423525 3.411471 0.000000 3.520518 4.612276 3.388381 2.464014 4.267033 3.782400 5.699968 5.331033 6.002442 4.564082 3.500489 3.981691 1.417541 3.203795 2.467889 0.000000 3.608126 5.829176 4.758956 3.774435 6.118852 4.598677 7.236552 5.981242 7.181337 6.692877 4.660193 4.786777 2.436374 4.607364 1.420558 2.809925 0.000000 4.308970 4.309982 4.598132 2.972984 5.880922 3.656753 6.631824 4.693290 6.043951 6.963292 3.443888 5.022699 2.574520 3.758005 1.517058 3.871891 2.543586 0.000000 3.636813 5.951294 4.303859 3.764737 5.296437 4.818885 6.722261 6.353473 7.126348 5.364265 4.781007 4.468517 2.456538 4.462646 2.860652 1.410204 2.445923 4.377434 0.000000 3.673590 6.464043 4.909717 4.274634 6.139847 5.159575 7.425851 6.633963 7.651841 6.388251 5.252842 4.844815 2.827809 5.043067 2.472105 2.440997 1.410153 3.852229 1.417095 0.000000 4.452320 2.898170 2.085696 3.286725 1.109760 2.641281 2.161529 3.213320 2.731713 2.149997 2.608582 3.418488 4.017611 4.099565 5.201505 4.107028 6.189614 5.773198 5.321540 6.251924 0.000000 2.516893 3.213778 2.086986 2.728095 3.403641 1.107180 3.923314 2.185010 3.519681 4.615554 2.167784 2.506506 2.736842 4.160114 2.830326 3.691039 3.814302 2.870910 4.500379 4.546620 3.654259 0.000000 5.600424 4.469402 3.474716 5.571362 2.192157 3.975347 1.107944 3.522354 2.191653 2.781133 4.516571 4.184982 6.278795 6.449936 7.253191 6.425723 8.195235 7.601343 7.487800 8.309120 2.518916 4.976353 0.000000 4.371581 4.831194 2.802224 5.547949 2.183965 3.404450 1.110580 2.900793 2.201050 2.840614 4.506952 2.927831 5.934784 6.734569 6.653667 6.131091 7.430313 6.984349 6.982236 7.586790 3.080689 4.139913 1.782396 0.000000 3.771984 3.902077 2.851388 4.644522 3.436282 2.168507 2.903914 1.108924 2.186330 4.739664 3.492471 2.971045 5.018216 5.945044 5.222956 5.798473 6.135245 5.015477 6.639272 6.784730 3.973563 2.398606 3.915377 2.801457 0.000000 4.814479 2.662077 3.474761 4.007351 3.923516 2.188050 3.515023 1.104901 2.185984 5.441615 2.714908 4.181386 4.793873 5.026403 5.036165 5.839757 6.232154 4.518167 6.899815 7.066102 3.966781 2.588721 4.345395 3.920158 1.783153 0.000000 5.628374 2.459236 3.427610 4.305240 2.852325 2.912034 2.180556 2.168983 1.104753 4.239624 2.983637 4.531897 5.373782 5.041734 6.180917 6.024236 7.397965 6.114968 7.274478 7.883571 2.582092 3.931438 2.475989 3.102484 3.079800 2.440428 0.000000 5.741621 3.973245 3.949246 5.598264 3.511230 3.530760 2.191547 2.185055 1.107069 4.757642 4.234109 4.542708 6.422499 6.565590 7.008884 7.075545 8.097310 6.841433 8.161677 8.622476 3.771170 4.331195 2.563741 2.499236 2.461173 2.561213 1.783197 0.000000 3.977705 5.206353 2.692937 4.560536 2.190906 4.088681 3.531845 4.983191 4.736752 1.105476 4.470689 3.152964 4.498973 5.457877 5.649414 3.810075 6.103739 6.708917 4.490694 5.620880 2.562497 4.688680 3.831071 3.801198 5.314588 5.951358 4.968130 5.653669 0.000000 5.288685 5.290158 3.458685 5.394732 2.174697 4.633972 2.893479 5.054744 4.262853 1.104971 4.945508 4.110775 5.744744 6.148323 6.952239 5.297821 7.620030 7.792769 6.173726 7.293281 2.403033 5.501167 2.660547 3.317508 5.469910 6.000375 4.380293 5.009444 1.790657 0.000000 4.167148 5.791903 2.963945 5.655588 2.215142 4.349194 2.795315 4.743435 4.269975 1.105616 5.168799 2.949125 5.679085 6.733013 6.639781 5.247697 7.108352 7.492552 5.857290 6.770746 3.090766 4.981225 3.016664 2.615523 4.803721 5.822418 4.796843 4.923685 1.794871 1.778027 0.000000 2.023936 5.092946 2.183046 4.884877 3.087320 2.698448 3.214539 2.906334 3.597213 3.756302 4.210398 1.110540 4.676587 6.339685 4.925240 4.959055 5.385380 5.307057 5.434243 5.629251 4.018601 2.645356 4.249917 2.693420 2.319726 3.860990 4.513984 4.117270 4.092998 4.755543 3.496817 0.000000 2.131982 5.540854 2.096111 4.963910 2.617936 3.400207 3.323024 4.041381 4.305118 2.523786 4.587598 1.105753 4.607947 6.307998 5.197023 4.363946 5.483457 6.016337 4.730300 5.280044 3.609894 3.580561 4.126074 2.918619 3.817234 5.094505 5.040462 5.007683 2.623792 3.599094 2.144669 1.802409 0.000000 6.107446 3.483464 5.211839 2.136928 5.836150 4.529517 6.831561 5.662621 6.361634 6.772239 3.192119 6.322989 2.765072 1.106253 3.273401 3.637431 4.410564 3.401392 4.689193 5.012110 5.136972 4.567938 7.445420 7.612916 6.506692 5.505879 5.883787 7.331149 6.410343 7.207788 7.686129 6.953905 7.053464 0.000000 5.932612 3.571022 4.721698 2.133880 5.024727 4.522420 6.227431 5.762578 6.123831 5.659563 3.225348 5.937929 2.763520 1.105113 3.880996 2.976902 4.858077 4.544939 4.183834 4.993351 4.216607 4.840685 6.681128 7.066863 6.648606 5.897674 5.612277 7.182355 5.188619 5.946944 6.664309 6.754939 6.426136 1.794574 0.000000 6.272271 2.246461 4.707719 2.100148 4.905276 4.046448 5.726933 4.910077 5.221985 5.926765 2.500846 6.061554 3.394763 1.101005 4.305959 4.149373 5.590125 4.407234 5.474134 6.084863 4.005798 4.508196 6.157459 6.661643 5.923112 4.779008 4.531449 6.167244 5.783415 6.158846 6.918097 6.645179 6.711288 1.802193 1.806789 0.000000 0.993859 5.283554 2.510646 3.805904 3.813016 3.221482 4.912844 4.497313 5.361820 4.094238 4.039829 2.005547 2.834912 5.135507 3.068315 2.635297 3.059084 4.156968 2.664330 2.877513 4.329058 2.802949 5.852817 4.861487 4.448362 5.245686 5.863474 6.246254 3.634802 5.153993 4.241268 2.854545 2.464148 5.584480 5.275287 5.864863 0.000000 4.037785 4.510614 3.350108 2.653124 3.844631 3.960812 5.359079 5.432089 5.822169 3.951534 3.555107 4.147527 2.166067 3.189484 3.447940 1.094973 3.904594 4.738845 2.184023 3.441162 3.548162 4.162836 5.930177 5.889721 5.999465 6.014933 5.747704 6.919688 3.137306 4.526592 4.763052 5.187960 4.343844 3.873499 2.711576 3.984904 3.195038 0.000000 4.186496 6.575526 5.592790 4.661816 7.015670 5.300931 8.024762 6.551859 7.868742 7.642811 5.450132 5.471017 3.428977 5.460075 2.172180 3.906552 1.096632 2.727579 3.437978 2.172014 7.138726 4.380750 9.029409 8.145505 6.594226 6.706444 8.137152 8.711755 7.099047 8.604613 7.984891 5.914794 6.215167 5.117842 5.801535 6.405901 3.816728 5.001196 0.000000 3.921057 4.463652 4.401798 3.512715 5.750482 3.380580 6.306200 4.184484 5.658334 6.894066 3.595887 4.612189 3.166640 4.533920 2.172891 4.416084 3.001457 1.107691 4.877614 4.296885 5.814005 2.422964 7.337372 6.521660 4.303919 4.004127 5.895637 6.342997 6.765005 7.781635 7.290746 4.683735 5.670496 4.335727 5.359930 5.061229 4.027219 5.261971 3.033787 0.000000 4.903224 3.536930 4.643769 2.561031 5.737936 3.513545 6.410126 4.426025 5.664977 6.940447 2.922090 5.345682 2.724481 3.112286 2.183957 4.126431 3.448094 1.102515 4.911804 4.637812 5.457709 3.000697 7.301733 6.909010 4.953062 4.085418 5.560813 6.458624 6.769471 7.657487 7.576749 5.623833 6.343897 2.729955 4.060541 3.572014 4.750025 4.810717 3.766412 1.780930 0.000000 5.146656 5.281284 5.671244 3.909330 6.972049 4.756190 7.732757 5.738180 7.115865 8.013270 4.495910 6.007290 3.408042 4.449290 2.172341 4.585667 2.731912 1.104165 4.872448 4.108759 6.850668 3.931122 8.704884 8.063701 6.007135 5.483291 7.170311 7.879177 7.699840 8.850157 8.531807 6.269690 6.984477 3.853256 5.187912 5.132056 4.964248 5.521189 2.543351 1.777999 1.791174 0.000000 4.231547 6.758000 4.889126 4.639547 5.698113 5.631931 7.180152 7.141448 7.772552 5.467799 5.624907 4.968272 3.448460 5.232552 3.955911 2.177362 3.441415 5.472693 1.095270 2.186361 5.754604 5.411154 7.855762 7.403267 7.406705 7.775237 7.928732 8.811263 4.471464 6.206465 5.907807 5.992398 4.995490 5.531720 4.767625 6.215180 3.249995 2.521786 4.346192 5.952752 5.988239 5.946279 0.000000 4.286589 7.551381 5.817105 5.369902 7.045319 6.146336 8.323142 7.582544 8.616599 7.163014 6.330991 5.559974 3.923155 6.100881 3.459604 3.436149 2.176069 4.719328 2.183506 1.095381 7.230958 5.480120 9.209162 8.395349 7.638124 8.037740 8.905861 9.561180 6.350171 8.083886 7.444445 6.304059 5.893724 6.016646 5.997587 7.156763 3.557529 4.352757 2.499898 5.095563 5.587717 4.813214 2.522204 0.000000 0.5089861 0.2863164 0.2441328 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= 243 243 244 244 244 MxSgAt= 44 MxSgA2= 44. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 14196 NPrTT= 71368 LenC2= 13168 LenP2D= 42492. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 248 RedAO= T EigKep= 6.44D-04 NBF= 248 NBsUse= 248 1.00D-06 EigRej= -1.00D+00 NBFU= 248 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= 243 243 244 244 244 MxSgAt= 44 MxSgA2= 44. 1 Closed 1 0 1 -882.441829716034 -882.433915769153 0.007913946882 -882.710795122839 -0.276879353686 -882.554909943424 0.155885179414 -882.840362304966 -0.285452361542 -882.868746546935 -0.028384241969 -882.869832938471 -0.001086391536 -882.869971163172 -0.000138224701 -882.869993059487 -0.000021896315 -882.869998495102 -0.000005435615 -882.869999491096 -0.000000995994 -882.870002904623 -0.000003413526 -882.870002390960 0.000000513663 -882.870003025856 -0.000000634896 -882.870003048449 -0.000000022593 -882.870003049860 -0.000000001411 -882.870003049980 -0.000000000120 -882.870003049988 -0.000000000009 -882.870003050 18 8.790209654966e+02 -5.492136810869e+03 2.012628751459e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 206126 IEndB= 206126 NGot= 402653184 MDV= 402525451 LenX= 402525451 LenY= 402463506 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. -7.30980194e-01 -3.90465243e-01 -2.97346980e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.016901094 -0.004976716 0.016545499 0.047359076 0.047640727 -0.017689339 0.008095850 -0.009431097 0.006213577 -0.007339040 -0.002747807 -0.005919641 -0.002457907 0.004002474 -0.009099365 -0.013373634 0.002421532 0.005195623 0.002815943 0.003432338 -0.002844171 -0.000065407 0.003060542 0.005725447 0.008631861 0.011833188 -0.001377491 -0.002443047 0.000381479 -0.005265203 -0.045113867 -0.032864280 0.016490186 -0.002840098 0.003407783 -0.007705770 0.007176567 0.005488301 0.001761326 0.005975592 0.004022100 0.002883395 -0.000313721 0.000892027 -0.000292313 0.005836745 0.002773054 -0.005774816 -0.004610240 -0.000562651 0.004486257 0.002727315 0.010039880 0.006548694 -0.000648403 -0.009556022 -0.008333049 -0.008989481 -0.009051650 0.002528562 0.003602840 -0.008693026 0.007041461 0.010227265 0.001147054 -0.010898742 0.000507872 0.000418567 -0.002085915 -0.001409963 -0.003875788 0.001864841 0.000144472 -0.001813312 0.000097615 -0.001019104 -0.000459782 -0.000393104 -0.000168224 -0.005804397 0.003386549 0.001229221 -0.000633585 0.002457214 -0.005003822 -0.001086280 -0.002506163 0.004478022 0.002344014 -0.002513450 0.002770926 -0.004646360 0.004780935 0.003824701 -0.000976635 -0.002336759 0.007044295 0.003864532 -0.000338581 -0.002972798 -0.000198439 0.000562467 -0.001269731 -0.002260902 -0.002339614 -0.001206095 -0.005256795 0.002684762 -0.000579853 -0.000338717 -0.005033936 0.001928274 0.001270786 -0.000755543 -0.002332243 0.000683254 0.003535960 0.003100586 0.001481886 0.000540653 -0.000424464 0.004172584 -0.001099247 -0.003295450 -0.002412360 0.001628319 -0.000041665 -0.003797630 -0.002899813 -0.002658076 -0.003333869 0.000542683 0.047640727 0.009290712 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -882.881368210375 -882.881451533510 -0.000083323136 -882.881649354612 -0.000197821102 -882.881648446491 0.000000908121 -882.881650587710 -0.000002141219 -882.881651941566 -0.000001353857 -882.881652426655 -0.000000485089 -882.881652437919 -0.000000011263 -882.881652438164 -0.000000000246 -882.881652438197 -0.000000000033 -882.881652438224 -0.000000000027 -882.881652438 11 8.783725267358e+02 -5.480309785121e+03 2.007065761319e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 206126 IEndB= 206126 NGot= 402653184 MDV= 402525451 LenX= 402525451 LenY= 402463506 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 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 -18.744461 -18.727516 -14.033877 -13.990862 -9.993580 -9.958123 -9.951016 -9.930497 -9.927318 -9.926045 -9.921428 -9.916066 -9.915967 -9.915499 -9.912411 -9.897817 -9.885747 -9.884927 -9.884693 -9.878113 -0.942298 -0.919686 -0.858532 -0.833931 -0.780926 -0.709626 -0.705794 -0.702160 -0.682770 -0.653406 -0.631105 -0.622721 -0.605826 -0.570826 -0.557533 -0.544658 -0.530533 -0.506517 -0.494854 -0.468413 -0.447093 -0.438794 -0.431801 -0.422575 -0.406997 -0.401502 -0.395952 -0.390313 -0.385771 -0.381859 -0.375543 -0.374592 -0.371041 -0.365537 -0.353238 -0.352185 -0.342429 -0.337248 -0.329353 -0.322926 -0.321319 -0.317351 -0.309848 -0.308048 -0.296801 -0.285722 -0.277702 -0.270705 -0.263648 -0.239016 -0.229833 -0.213666 -0.205577 -0.197501 -0.165150 -0.051065 -0.045733 -0.026467 0.061745 0.070397 0.073766 0.076895 0.086807 0.090306 0.099993 0.101507 0.112494 0.114557 0.123121 0.129408 0.130446 0.132510 0.136386 0.139272 0.141661 0.145266 0.151184 0.157274 0.159062 0.164164 0.164749 0.167291 0.174091 0.177090 0.184100 0.186986 0.190840 0.195641 0.205717 0.208571 0.211419 0.217049 0.218931 0.227223 0.235416 0.238971 0.244015 0.250583 0.257077 0.258251 0.272497 0.274738 0.283439 0.290628 0.293333 0.305079 0.310388 0.313661 0.324529 0.327998 0.337602 0.345201 0.351072 0.352719 0.357845 0.362362 0.369582 0.377989 0.384415 0.386158 0.389833 0.400487 0.408139 0.413123 0.421304 0.423833 0.428707 0.434697 0.449102 0.452057 0.463535 0.471624 0.478161 0.479702 0.491598 0.504115 0.506291 0.514039 0.519499 0.522099 0.526111 0.561213 0.568686 0.578885 0.599819 0.613439 0.622586 0.633923 0.645251 0.655333 0.693558 0.705344 0.707450 0.743440 0.768758 0.781738 0.799673 0.822057 0.838842 0.864294 0.873838 0.879929 0.892390 0.902789 0.912076 0.922463 0.926347 0.931316 0.948602 0.956723 0.974255 0.991149 1.007495 1.010980 1.032949 1.036168 1.058929 1.078455 1.084941 1.092433 1.106021 1.112339 1.121283 1.130691 1.142125 1.150506 1.157942 1.165575 1.177990 1.190136 1.193406 1.201485 1.207612 1.223904 1.243974 1.279503 1.284976 1.310022 1.319457 1.328227 1.373705 1.415101 1.476185 1.485621 1.558587 1.597351 1.724661 1.768377 22.322960 22.455529 22.522592 22.532377 22.555756 22.577239 22.584199 22.605506 22.628281 22.649295 22.659694 22.668253 22.686104 22.692598 22.706753 22.781463 31.554444 31.586932 41.525861 41.590224 29.118140 29.117117 22.045467 22.048075 15.957026 15.959919 15.955400 15.956979 15.955015 15.959619 15.956982 15.955209 15.954506 15.955871 15.954726 15.955646 15.956244 15.957447 15.957596 15.957974 2.394002 2.439721 2.058005 1.837636 1.566215 1.513751 1.478141 1.469531 1.674855 1.533717 1.507620 1.508233 1.515574 1.628693 1.481059 1.438015 1.449939 1.430716 1.361720 1.313678 1.196697 1.197148 1.204953 1.422732 1.412013 1.207219 1.276394 1.208727 1.105083 1.417951 1.131246 1.236019 1.195638 1.232859 1.143008 1.211938 1.538104 1.239375 1.275995 1.163314 1.366588 1.391477 1.498865 1.550075 1.298929 1.432790 1.598377 1.352615 1.609728 1.313210 1.244565 2.200406 1.980349 2.243852 1.852247 1.457513 1.437338 2.141348 1.436088 1.288394 1.493546 1.145473 1.326705 1.354177 1.247188 1.167630 1.216107 1.184643 1.162014 1.438397 1.408838 1.279615 1.126729 1.225186 1.303243 1.368435 1.189509 1.339766 1.345818 1.172178 1.292015 1.145411 1.408725 1.430915 1.431715 1.536365 1.466763 1.287215 1.504811 1.335184 1.317011 1.414784 1.322293 1.308370 1.487262 1.413617 1.317499 1.408091 1.612300 1.866498 1.540599 1.513823 1.359589 1.457164 1.619153 1.562577 1.583119 1.668476 1.781866 1.784771 1.651555 2.078830 1.805880 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57.386641 57.384197 80.071337 80.070868 105.848162 105.842339 8.783725267358D+02 PT16005.100S 2017-11-12T23:12:17.000+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 O O N N C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H -0.447297 -0.243036 -0.158533 -0.279898 -0.042487 -0.170638 -0.403347 -0.453550 -0.445098 -0.784376 0.148326 -0.318585 0.282178 -0.653351 0.362261 -0.331532 -0.413444 -0.827184 -0.267035 -0.234553 0.242167 0.271502 0.200322 0.196519 0.211172 0.215529 0.260720 0.204347 0.227232 0.226283 0.216576 0.204385 0.220241 0.224990 0.233882 0.276012 0.360527 0.260379 0.241990 0.244146 0.236287 0.231359 0.240357 0.234256 0.00000 -9.95812 -9.95102 -9.93050 -9.92732 -9.92604 -9.92143 -9.91607 -9.91597 -9.91550 -9.91241 -9.89782 -9.88575 -9.88493 -9.88469 -9.87811 -0.94230 -0.91969 -0.85853 -0.83393 -0.78093 -0.70963 -0.70579 -0.70216 -0.68277 -0.65341 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0.86334 0.88544 0.15462 0.09637 0.21213 1.17439 0.81404 0.75228 0.55725 0.85626 0.86762 0.88853 0.18082 0.07986 0.17050 1.17417 0.81431 0.72068 0.74499 0.93445 0.90193 0.90168 0.23826 0.19334 0.20364 1.17440 0.81414 0.75219 0.53776 0.84340 0.88515 0.88336 0.09188 0.15806 0.11964 1.17442 0.81414 0.75524 0.53494 0.85215 0.88305 0.86822 0.17257 0.14064 0.04867 0.51837 0.25107 0.51322 0.21438 0.51351 0.29013 0.51421 0.29267 0.51486 0.28876 0.51111 0.26561 0.51006 0.23588 0.51558 0.28206 0.50895 0.26516 0.51011 0.26610 0.51168 0.27962 0.51833 0.27765 0.52000 0.26943 0.51133 0.25935 0.51207 0.25614 0.50299 0.21922 0.48062 0.16621 0.51334 0.24031 0.51541 0.25044 0.50621 0.24958 0.50926 0.24275 0.50927 0.26114 0.51510 0.25037 0.51525 0.25335 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 O O N N C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H -0.442446 -0.271384 -0.153364 -0.268042 -0.041489 -0.163326 -0.389693 -0.429621 -0.443098 -0.762082 0.118893 -0.320237 0.297137 -0.645191 0.333750 -0.348609 -0.341543 -0.827433 -0.259974 -0.244033 0.230561 0.272392 0.196369 0.193121 0.196375 0.223281 0.254059 0.202361 0.225891 0.223789 0.208700 0.204023 0.210574 0.229325 0.231789 0.277785 0.353170 0.246355 0.234146 0.244208 0.247991 0.229597 0.234525 0.231401 0.00000 -5.98772970e-01 -5.27496407e-01 -4.76020384e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.5219 -1.3408 -1.2099 2.3617 -112.7228 -127.8606 -117.0472 -6.5625 -0.5758 6.2170 6.4874 -8.6504 2.1630 -6.5625 -0.5758 6.2170 -36.4384 -14.8712 -33.4851 -37.4383 -21.9208 9.8473 -9.3507 15.2866 -26.6995 -5.6323 -3955.2729 -1919.2845 -1096.6844 8.3712 -159.6690 -91.3736 -0.6393 -64.6906 -16.6111 -929.8777 -822.4046 -497.6108 -6.1969 14.2869 -22.4095 0 -882.8816524 4.894E-9 8.555E-6 4.823225,-6.4313647,1.6081397,-4.8790564,-0.4280632,4.6221951 C01 [X(C16H24N2O2)] -0.598773 -0.5274964 -0.4760204 @ 0.000016583 0.000012318 0.000003251 -0.000000332 0.000013123 -0.000011766 0.000005543 0.000004000 0.000012318 -0.000011985 -0.000001642 -0.000013751 -0.000013183 0.000000655 0.000001406 0.000007180 -0.000013488 -0.000009687 0.000002356 0.000005528 -0.000004539 0.000006683 0.000004286 -0.000007917 -0.000000090 -0.000004139 -0.000006790 -0.000001415 -0.000003342 0.000000820 0.000003604 -0.000015522 -0.000004825 -0.000017928 0.000008509 0.000005240 -0.000012458 0.000004831 0.000026033 -0.000002437 -0.000003639 0.000002698 0.000027911 0.000021253 -0.000016678 -0.000007699 -0.000019228 -0.000000675 -0.000010505 -0.000014708 0.000005465 -0.000012640 0.000013483 0.000003661 0.000010259 0.000007181 -0.000002264 -0.000008607 0.000005597 0.000029068 -0.000002334 -0.000006400 -0.000002892 0.000004876 0.000000661 0.000001058 -0.000000044 -0.000002614 -0.000008596 0.000000270 0.000002314 -0.000002917 0.000002946 0.000003653 -0.000004513 0.000002731 0.000005398 -0.000007989 0.000001694 0.000001005 -0.000013094 0.000002885 0.000005923 -0.000011730 -0.000004509 -0.000007757 0.000001207 -0.000004735 -0.000006856 -0.000002848 -0.000001491 -0.000004078 0.000003832 0.000004146 0.000004194 0.000005744 0.000001011 0.000003776 0.000003863 0.000000270 -0.000004538 -0.000003902 -0.000003137 -0.000006868 -0.000006286 -0.000003557 -0.000005248 -0.000011171 0.000003019 -0.000006294 0.000010400 -0.000004731 -0.000007723 0.000002954 0.000002813 0.000006456 0.000010027 0.000009693 0.000002931 0.000001551 0.000005318 0.000004328 -0.000002124 0.000005841 0.000000758 -0.000000198 -0.000004677 -0.000006595 0.000012467 0.000000863 -0.000001481 0.000014088 252.18339999999984 AuxInfo=1/0/N:18,10,14,20,19,9,17,7,16,8,12,15,5,13,6,11,4,3,1,2/CRV:4.3,5.3,7.3,9.3,12.3,14.3,16.3,20.1/rA:44OO1NNCCCCCCC3CC3CC3C3C3CC3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s3;s5;s6;s7s8;s5;s2s4s6;s1s3;s4;s4;s13;s13;s15;s15;s16;s17s19;s5;s6;s7;s7;s8;s8;s9;s9;s10;s10;s10;s12;s12;s14;s14;s14;s1;s16;s17;s18;s18;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2069 CBGUSER 000208899 EM64L-G09RevD.01 12-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 126 C1[X(C16H24N2O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 252.18339999999984 0 1 AuxInfo=1/0/N:18,10,14,20,19,9,17,7,16,8,12,15,5,13,6,11,4,3,1,2/CRV:4.3,5.3,7.3,9.3,12.3,14.3,16.3,20.1/rA:44OO1NNCCCCCCC3CC3CC3C3C3CC3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s3;s5;s6;s7s8;s5;s2s4s6;s1s3;s4;s4;s13;s13;s15;s15;s16;s17s19;s5;s6;s7;s7;s8;s8;s9;s9;s10;s10;s10;s12;s12;s14;s14;s14;s1;s16;s17;s18;s18;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-19543.inp" -scrdir="/scratch/" chk=000208899-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 000208899 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000369 0.000083 0.062350 0.026089 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.597134e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1711.9898906930 248 576 248 75 75 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 252.18339999999984 AuxInfo=1/0/N:18,10,14,20,19,9,17,7,16,8,12,15,5,13,6,11,4,3,1,2/CRV:4.3,5.3,7.3,9.3,12.3,14.3,16.3,20.1/rA:44OO1NNCCCCCCC3CC3CC3C3C3CC3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s3;s5;s6;s7s8;s5;s2s4s6;s1s3;s4;s4;s13;s13;s15;s15;s16;s17s19;s5;s6;s7;s7;s8;s8;s9;s9;s10;s10;s10;s12;s12;s14;s14;s14;s1;s16;s17;s18;s18;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.345710 0.000000 2.417051 3.457470 0.000000 4.225660 2.321145 3.075295 0.000000 3.769784 3.582346 1.501179 3.803432 0.000000 3.017128 2.470364 1.498978 2.525937 2.488293 0.000000 4.591034 3.929634 2.521652 4.849128 1.554005 2.977486 0.000000 4.034012 2.820463 2.533897 3.850561 2.955886 1.555339 2.567631 0.000000 4.973790 3.093263 2.970534 4.559094 2.550049 2.586725 1.549236 1.549781 0.000000 4.193803 4.970018 2.530558 4.818217 1.540445 3.864126 2.577487 4.431898 3.935374 0.000000 4.158123 1.273161 2.505714 1.398008 3.070640 1.551619 3.763702 2.566695 3.228268 4.398404 0.000000 1.464913 4.796345 1.469406 4.232006 2.537257 2.468300 3.196138 3.196256 3.794602 3.037669 3.785190 0.000000 3.450744 3.674706 3.168316 1.449002 4.240178 2.972336 5.451212 4.490060 5.388632 4.986183 2.531762 3.909759 0.000000 5.653744 2.767546 4.424043 1.480678 4.869419 3.893123 5.901717 5.039680 5.551877 5.775839 2.478187 5.658642 2.478608 0.000000 3.519313 4.458868 3.973933 2.496264 5.273995 3.513102 6.314189 4.890105 6.077573 6.094920 3.345345 4.360657 1.423525 3.411471 0.000000 3.520517 4.612276 3.388382 2.464014 4.267034 3.782399 5.699968 5.331033 6.002441 4.564082 3.500490 3.981691 1.417540 3.203795 2.467889 0.000000 3.608126 5.829176 4.758957 3.774435 6.118852 4.598677 7.236552 5.981241 7.181337 6.692877 4.660193 4.786777 2.436374 4.607364 1.420558 2.809924 0.000000 4.308970 4.309982 4.598132 2.972984 5.880922 3.656753 6.631823 4.693289 6.043951 6.963292 3.443888 5.022699 2.574520 3.758005 1.517058 3.871891 2.543586 0.000000 3.636813 5.951294 4.303859 3.764737 5.296437 4.818885 6.722260 6.353472 7.126348 5.364264 4.781007 4.468516 2.456537 4.462646 2.860652 1.410204 2.445923 4.377435 0.000000 3.673590 6.464043 4.909718 4.274634 6.139848 5.159576 7.425851 6.633963 7.651842 6.388251 5.252842 4.844815 2.827809 5.043068 2.472105 2.440998 1.410153 3.852230 1.417095 0.000000 4.452320 2.898169 2.085696 3.286724 1.109760 2.641280 2.161529 3.213319 2.731713 2.149997 2.608582 3.418488 4.017611 4.099565 5.201505 4.107028 6.189615 5.773199 5.321540 6.251925 0.000000 2.516892 3.213777 2.086985 2.728095 3.403640 1.107180 3.923313 2.185010 3.519680 4.615553 2.167783 2.506505 2.736842 4.160114 2.830326 3.691039 3.814302 2.870911 4.500378 4.546620 3.654259 0.000000 5.600424 4.469402 3.474715 5.571362 2.192157 3.975347 1.107944 3.522354 2.191654 2.781133 4.516571 4.184982 6.278795 6.449936 7.253191 6.425723 8.195235 7.601343 7.487799 8.309120 2.518916 4.976353 0.000000 4.371580 4.831194 2.802223 5.547949 2.183964 3.404449 1.110580 2.900793 2.201050 2.840614 4.506951 2.927831 5.934784 6.734569 6.653666 6.131090 7.430313 6.984348 6.982235 7.586789 3.080689 4.139913 1.782396 0.000000 3.771984 3.902078 2.851388 4.644522 3.436282 2.168508 2.903914 1.108925 2.186330 4.739664 3.492471 2.971045 5.018217 5.945045 5.222956 5.798473 6.135246 5.015477 6.639273 6.784731 3.973563 2.398607 3.915377 2.801457 0.000000 4.814479 2.662077 3.474761 4.007351 3.923515 2.188050 3.515023 1.104901 2.185984 5.441615 2.714907 4.181386 4.793874 5.026404 5.036165 5.839757 6.232154 4.518167 6.899815 7.066103 3.966780 2.588721 4.345395 3.920158 1.783153 0.000000 5.628374 2.459237 3.427610 4.305240 2.852325 2.912034 2.180556 2.168984 1.104753 4.239624 2.983637 4.531898 5.373783 5.041735 6.180917 6.024236 7.397965 6.114968 7.274478 7.883572 2.582092 3.931438 2.475989 3.102484 3.079800 2.440428 0.000000 5.741621 3.973244 3.949245 5.598263 3.511229 3.530759 2.191547 2.185055 1.107068 4.757641 4.234108 4.542708 6.422499 6.565589 7.008883 7.075544 8.097309 6.841432 8.161676 8.622475 3.771169 4.331194 2.563741 2.499236 2.461173 2.561213 1.783196 0.000000 3.977705 5.206352 2.692937 4.560536 2.190906 4.088681 3.531844 4.983191 4.736752 1.105475 4.470688 3.152964 4.498973 5.457877 5.649413 3.810075 6.103739 6.708917 4.490694 5.620881 2.562497 4.688679 3.831070 3.801198 5.314588 5.951357 4.968130 5.653669 0.000000 5.288684 5.290158 3.458685 5.394732 2.174697 4.633972 2.893479 5.054744 4.262853 1.104971 4.945508 4.110775 5.744744 6.148323 6.952239 5.297821 7.620029 7.792769 6.173725 7.293281 2.403033 5.501166 2.660547 3.317508 5.469911 6.000374 4.380293 5.009443 1.790657 0.000000 4.167149 5.791903 2.963945 5.655587 2.215143 4.349194 2.795315 4.743436 4.269975 1.105616 5.168798 2.949125 5.679086 6.733013 6.639781 5.247697 7.108352 7.492552 5.857290 6.770746 3.090766 4.981224 3.016664 2.615523 4.803722 5.822418 4.796843 4.923684 1.794871 1.778027 0.000000 2.023936 5.092946 2.183047 4.884876 3.087321 2.698449 3.214540 2.906334 3.597213 3.756303 4.210397 1.110541 4.676587 6.339685 4.925240 4.959054 5.385380 5.307057 5.434242 5.629250 4.018601 2.645356 4.249918 2.693420 2.319726 3.860990 4.513984 4.117270 4.092998 4.755543 3.496818 0.000000 2.131982 5.540853 2.096111 4.963909 2.617936 3.400207 3.323024 4.041381 4.305118 2.523786 4.587598 1.105753 4.607947 6.307998 5.197022 4.363945 5.483457 6.016337 4.730300 5.280044 3.609894 3.580560 4.126073 2.918619 3.817234 5.094505 5.040462 5.007682 2.623791 3.599093 2.144669 1.802409 0.000000 6.107446 3.483464 5.211838 2.136928 5.836149 4.529516 6.831560 5.662620 6.361633 6.772239 3.192119 6.322988 2.765071 1.106253 3.273400 3.637431 4.410563 3.401392 4.689193 5.012110 5.136972 4.567938 7.445420 7.612915 6.506692 5.505878 5.883787 7.331148 6.410343 7.207788 7.686129 6.953905 7.053464 0.000000 5.932613 3.571022 4.721698 2.133880 5.024727 4.522420 6.227431 5.762578 6.123831 5.659563 3.225348 5.937929 2.763521 1.105113 3.880996 2.976902 4.858077 4.544940 4.183835 4.993351 4.216607 4.840686 6.681128 7.066863 6.648607 5.897674 5.612277 7.182354 5.188619 5.946944 6.664310 6.754939 6.426136 1.794575 0.000000 6.272271 2.246461 4.707719 2.100148 4.905276 4.046448 5.726933 4.910078 5.221985 5.926765 2.500846 6.061555 3.394763 1.101005 4.305959 4.149373 5.590125 4.407234 5.474134 6.084864 4.005798 4.508196 6.157459 6.661643 5.923112 4.779008 4.531450 6.167244 5.783415 6.158847 6.918097 6.645179 6.711289 1.802193 1.806789 0.000000 0.993860 5.283553 2.510646 3.805903 3.813016 3.221482 4.912843 4.497313 5.361820 4.094237 4.039828 2.005547 2.834911 5.135507 3.068314 2.635296 3.059085 4.156968 2.664329 2.877513 4.329058 2.802948 5.852817 4.861487 4.448362 5.245686 5.863473 6.246253 3.634802 5.153992 4.241268 2.854544 2.464148 5.584479 5.275286 5.864862 0.000000 4.037785 4.510613 3.350108 2.653123 3.844632 3.960811 5.359079 5.432089 5.822169 3.951534 3.555106 4.147527 2.166066 3.189483 3.447940 1.094973 3.904594 4.738845 2.184023 3.441162 3.548162 4.162835 5.930176 5.889721 5.999466 6.014932 5.747704 6.919687 3.137306 4.526591 4.763052 5.187960 4.343844 3.873499 2.711576 3.984904 3.195037 0.000000 4.186496 6.575526 5.592791 4.661816 7.015670 5.300931 8.024762 6.551859 7.868742 7.642811 5.450132 5.471017 3.428977 5.460075 2.172181 3.906552 1.096632 2.727580 3.437978 2.172014 7.138726 4.380751 9.029409 8.145505 6.594227 6.706444 8.137153 8.711755 7.099047 8.604612 7.984891 5.914793 6.215167 5.117842 5.801536 6.405902 3.816728 5.001196 0.000000 3.921056 4.463652 4.401798 3.512715 5.750482 3.380580 6.306200 4.184483 5.658334 6.894066 3.595887 4.612189 3.166640 4.533920 2.172891 4.416084 3.001457 1.107691 4.877614 4.296886 5.814005 2.422964 7.337372 6.521659 4.303919 4.004127 5.895637 6.342997 6.765005 7.781635 7.290747 4.683735 5.670496 4.335727 5.359931 5.061229 4.027219 5.261971 3.033788 0.000000 4.903224 3.536930 4.643769 2.561032 5.737937 3.513545 6.410126 4.426025 5.664977 6.940448 2.922091 5.345682 2.724482 3.112286 2.183957 4.126432 3.448094 1.102515 4.911805 4.637813 5.457709 3.000698 7.301733 6.909010 4.953062 4.085418 5.560814 6.458624 6.769471 7.657487 7.576749 5.623833 6.343897 2.729954 4.060542 3.572014 4.750025 4.810717 3.766413 1.780931 0.000000 5.146656 5.281284 5.671244 3.909330 6.972049 4.756190 7.732757 5.738180 7.115865 8.013271 4.495910 6.007290 3.408042 4.449290 2.172341 4.585667 2.731913 1.104165 4.872448 4.108760 6.850668 3.931123 8.704884 8.063701 6.007136 5.483291 7.170312 7.879177 7.699840 8.850157 8.531807 6.269689 6.984477 3.853256 5.187913 5.132056 4.964249 5.521189 2.543351 1.777999 1.791174 0.000000 4.231547 6.757999 4.889127 4.639547 5.698113 5.631930 7.180151 7.141448 7.772552 5.467799 5.624907 4.968271 3.448460 5.232551 3.955910 2.177361 3.441414 5.472693 1.095269 2.186361 5.754605 5.411153 7.855762 7.403267 7.406705 7.775236 7.928732 8.811262 4.471464 6.206465 5.907808 5.992397 4.995489 5.531720 4.767625 6.215180 3.249994 2.521786 4.346192 5.952752 5.988238 5.946279 0.000000 4.286589 7.551380 5.817105 5.369901 7.045320 6.146336 8.323141 7.582544 8.616598 7.163014 6.330991 5.559973 3.923155 6.100881 3.459604 3.436148 2.176068 4.719328 2.183506 1.095380 7.230958 5.480120 9.209161 8.395348 7.638124 8.037740 8.905861 9.561179 6.350171 8.083886 7.444445 6.304058 5.893724 6.016646 5.997587 7.156763 3.557529 4.352756 2.499898 5.095563 5.587717 4.813214 2.522204 0.000000 C16H24N2O2 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 0 252.18339999999984 AuxInfo=1/0/N:18,10,14,20,19,9,17,7,16,8,12,15,5,13,6,11,4,3,1,2/CRV:4.3,5.3,7.3,9.3,12.3,14.3,16.3,20.1/rA:44OO1NNCCCCCCC3CC3CC3C3C3CC3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s3;s5;s6;s7s8;s5;s2s4s6;s1s3;s4;s4;s13;s13;s15;s15;s16;s17s19;s5;s6;s7;s7;s8;s8;s9;s9;s10;s10;s10;s12;s12;s14;s14;s14;s1;s16;s17;s18;s18;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5089861 0.2863164 0.2441328 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= 14196 NPrTT= 71368 LenC2= 13168 LenP2D= 42492. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 248 RedAO= T EigKep= 6.44D-04 NBF= 248 NBsUse= 248 1.00D-06 EigRej= -1.00D+00 NBFU= 248 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= 242 242 242 243 244 MxSgAt= 44 MxSgA2= 44. 1 Closed 1 0 1 -882.461413557066 -882.395732440102 0.065681116964 -882.695568399407 -0.299835959306 -882.620452392246 0.075116007161 -882.832804853232 -0.212352460986 -882.880174573833 -0.047369720601 -882.881042521080 -0.000867947247 -882.881391852492 -0.000349331411 -882.881424713130 -0.000032860639 -882.881432230106 -0.000007516976 -882.881551779555 -0.000119549449 -882.881555632778 -0.000003853223 -882.881555125931 0.000000506847 -882.881555766444 -0.000000640513 -882.881555804687 -0.000000038243 -882.881555807850 -0.000000003162 -882.881555808290 -0.000000000440 -882.881555808315 -0.000000000025 -882.881555808314 0.000000000001 -882.881555808 19 8.783730179048e+02 -5.480310345664e+03 2.007065881258e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 206542 IEndB= 206542 NGot= 402653184 MDV= 402525035 LenX= 402525035 LenY= 402463090 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= 44. Will process 45 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 402652492 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= 850000000 NMat= 135 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= 135 NMatS0= 135 NMatT0= 0 NMatD0= 135 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 135 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 132 vectors produced by pass 0 Test12= 1.30D-14 1.00D-09 XBig12= 2.83D+02 6.46D+00. AX will form 132 AO Fock derivatives at one time. 132 vectors produced by pass 1 Test12= 1.30D-14 1.00D-09 XBig12= 6.62D+01 2.49D+00. 132 vectors produced by pass 2 Test12= 1.30D-14 1.00D-09 XBig12= 1.65D-01 3.89D-02. 132 vectors produced by pass 3 Test12= 1.30D-14 1.00D-09 XBig12= 4.75D-05 5.69D-04. 69 vectors produced by pass 4 Test12= 1.30D-14 1.00D-09 XBig12= 5.08D-09 6.18D-06. 4 vectors produced by pass 5 Test12= 1.30D-14 1.00D-09 XBig12= 5.62D-13 6.40D-08. 1 vectors produced by pass 6 Test12= 1.30D-14 1.00D-09 XBig12= 7.11D-16 1.79D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 602 with 135 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 186.03 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 210.730 -20.769 181.405 -8.254 -11.405 165.959 345.041 -67.066 329.915 -30.555 -23.900 309.916 (Enter /mnt/data/applications/G09/g09/l716.exe) PT7392.100S 2017-11-12T23:43:17.000+01:00 -18.74447 -18.72752 -14.03387 -13.99085 -9.99358 -9.95813 -9.95100 -9.93050 -9.92730 -9.92603 -9.92143 -9.91606 -9.91596 -9.91549 -9.91240 -9.89782 -9.88574 -9.88494 -9.88469 -9.87811 -0.94230 -0.91969 -0.85853 -0.83393 -0.78091 -0.70962 -0.70579 -0.70216 -0.68277 -0.65341 -0.63111 -0.62272 -0.60583 -0.57082 -0.55753 -0.54466 -0.53053 -0.50652 -0.49485 -0.46841 -0.44708 -0.43879 -0.43179 -0.42258 -0.40700 -0.40150 -0.39595 -0.39031 -0.38577 -0.38186 -0.37554 -0.37459 -0.37104 -0.36554 -0.35324 -0.35219 -0.34243 -0.33724 -0.32936 -0.32292 -0.32132 -0.31735 -0.30985 -0.30805 -0.29680 -0.28572 -0.27771 -0.27070 -0.26365 -0.23902 -0.22983 -0.21367 -0.20557 -0.19750 -0.16515 -0.05107 -0.04573 -0.02647 0.06174 0.07039 0.07376 0.07689 0.08682 0.09030 0.10000 0.10150 0.11250 0.11456 0.12313 0.12941 0.13045 0.13251 0.13638 0.13927 0.14166 0.14526 0.15119 0.15727 0.15906 0.16416 0.16474 0.16729 0.17409 0.17708 0.18410 0.18699 0.19084 0.19565 0.20572 0.20857 0.21142 0.21705 0.21893 0.22723 0.23541 0.23897 0.24401 0.25059 0.25708 0.25826 0.27250 0.27474 0.28344 0.29062 0.29333 0.30507 0.31039 0.31366 0.32453 0.32800 0.33760 0.34520 0.35108 0.35272 0.35785 0.36237 0.36958 0.37801 0.38441 0.38614 0.38983 0.40049 0.40814 0.41312 0.42132 0.42384 0.42872 0.43471 0.44912 0.45207 0.46356 0.47163 0.47817 0.47970 0.49161 0.50412 0.50629 0.51403 0.51952 0.52210 0.52613 0.56123 0.56870 0.57888 0.59982 0.61344 0.62259 0.63394 0.64524 0.65532 0.69356 0.70538 0.70747 0.74345 0.76880 0.78174 0.79967 0.82204 0.83885 0.86429 0.87384 0.87994 0.89241 0.90278 0.91209 0.92247 0.92634 0.93132 0.94861 0.95672 0.97426 0.99114 1.00749 1.01098 1.03294 1.03617 1.05892 1.07846 1.08493 1.09243 1.10602 1.11233 1.12128 1.13070 1.14212 1.15050 1.15794 1.16557 1.17797 1.19014 1.19340 1.20149 1.20761 1.22391 1.24397 1.27950 1.28497 1.31003 1.31946 1.32823 1.37371 1.41510 1.47618 1.48562 1.55859 1.59735 1.72466 1.76837 22.32297 22.45553 22.52259 22.53238 22.55576 22.57725 22.58420 22.60551 22.62828 22.64929 22.65970 22.66826 22.68611 22.69260 22.70675 22.78147 31.55445 31.58694 41.52585 41.59022 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 O O N N C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H -0.442446 -0.271285 -0.153203 -0.268111 -0.041526 -0.163433 -0.389738 -0.429635 -0.443093 -0.762014 0.118785 -0.320435 0.297458 -0.645214 0.333743 -0.348798 -0.341559 -0.827495 -0.259934 -0.244028 0.230642 0.272396 0.196376 0.193153 0.196386 0.223298 0.254077 0.202366 0.225855 0.223773 0.208677 0.204037 0.210602 0.229331 0.231804 0.277812 0.353156 0.246464 0.234119 0.244183 0.247987 0.229584 0.234493 0.231388 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 O O N N C C C C C C C C C C C C C C C C -0.089290 -0.271285 -0.153203 -0.268111 0.189116 0.108964 -0.000210 -0.009950 0.013350 -0.103709 0.118785 0.094205 0.297458 0.093733 0.333743 -0.102334 -0.107439 -0.105741 -0.025441 -0.012640 0.00000 6.42430775e-01 -5.20008161e-01 4.24378774e-01 2.10730096e+02 -2.07687749e+01 1.81405147e+02 -8.25355157e+00 -1.14054298e+01 1.65958853e+02 -8.8062 -6.5039 0.0001 0.0002 0.0008 6.7941 17.3072 46.1203 53.5843 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 15.3889 46.0399 53.5063 69.3826 92.6087 98.6732 110.7859 116.0729 129.0784 137.6639 152.3893 171.3995 220.5914 231.3175 234.4651 280.0143 281.0077 296.0088 314.7919 319.0069 348.4796 386.0524 392.9580 408.7539 442.0239 455.6438 471.6641 480.3965 490.2952 551.3098 554.8493 564.1702 594.2132 626.5809 666.4921 727.2936 748.5442 771.2824 774.3617 799.2133 817.8265 842.1371 855.7002 867.7383 904.3295 925.7649 946.3435 953.2268 962.3690 976.1477 977.1942 985.8985 1013.8330 1032.0577 1039.2527 1042.8048 1044.7244 1080.5171 1098.5913 1100.3579 1111.1951 1119.6277 1127.9722 1132.9383 1156.3831 1171.0259 1189.3389 1197.1093 1206.9007 1221.5482 1253.7379 1258.8979 1276.4705 1282.4750 1306.4012 1312.4273 1330.1581 1336.3384 1340.6385 1346.0974 1366.0012 1369.5516 1375.1474 1387.6728 1394.9988 1395.2059 1409.9187 1434.7851 1453.2831 1462.3944 1466.1093 1471.9539 1473.4932 1478.0908 1479.1405 1480.8151 1483.9822 1489.9240 1492.0808 1570.2833 1582.6223 1610.0113 2948.2875 2958.3306 2971.5331 2975.5939 2978.1940 2978.3851 2979.0819 2994.9401 3007.5497 3024.0428 3027.7741 3051.3435 3056.8411 3058.7409 3066.8858 3072.1873 3080.4330 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