Gaussian 09 GINC-KIMIK2035 CBGUSER 000213756 EM64L-G09RevD.01 26-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 222.1772999999999 0 1 AuxInfo=1/0/N:7,8,9,10,18,16,17,14,15,12,5,11,6,3,4,13,2,1/E:(1,2,3,4)(6,7)(8,9)(14,15)/CRV:5.3,6.3,7.3,8.3,9.3,16.3/rA:45ONCCCCCCCCCCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s2;s1s5;s3;s3;s4;s4;s1;s11;s12;s13;s13;s14;s15;s16s17;s3;s4;s5;s5;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s12;s12;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-4647.inp" -scrdir="/scratch/" chk=000213756.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000213756 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 16 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 1 1 1 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 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 1.0078250 1.0078250 1.0078250 0 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 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 (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 2 2 3 3 3 4 4 4 5 5 5 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 14 14 15 15 16 16 17 17 18 6 11 3 4 5 7 8 19 9 10 20 6 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 12 37 38 13 39 40 14 15 16 41 17 42 18 43 18 44 45 1.4497 1.4495 1.4954 1.498 1.4904 1.5389 1.5379 1.1246 1.5382 1.5359 1.1261 1.5392 1.1109 1.1118 1.102 1.1019 1.0942 1.0948 1.0979 1.0971 1.0936 1.095 1.0942 1.0982 1.0949 1.0976 1.0943 1.0956 1.5308 1.1035 1.1035 1.5038 1.1072 1.1166 1.4018 1.405 1.3989 1.0872 1.3949 1.0932 1.3973 1.0884 1.4002 1.0884 1.0872 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 3 3 4 2 2 2 7 7 8 2 2 2 9 9 10 2 2 2 6 6 21 1 1 1 5 5 23 3 3 3 25 25 26 3 3 3 28 28 29 4 4 4 31 31 32 4 4 4 34 34 35 1 1 1 12 12 37 11 11 11 13 13 39 12 12 14 13 13 16 13 13 17 14 14 18 15 15 18 16 16 17 1 2 2 2 3 3 3 3 3 3 4 4 4 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 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 11 4 5 5 7 8 19 8 19 19 9 10 20 10 20 20 6 21 22 21 22 22 5 23 24 23 24 24 25 26 27 26 27 27 28 29 30 29 30 30 31 32 33 32 33 33 34 35 36 35 36 36 12 37 38 37 38 38 13 39 40 39 40 40 14 15 15 16 41 41 17 42 42 18 43 43 18 44 44 17 45 45 113.6394 116.6887 114.6394 112.6009 115.2279 108.2992 106.7399 110.3101 107.9278 108.0694 114.9597 109.6172 105.5561 110.6322 107.9527 107.7583 107.0413 113.5171 112.092 109.6235 109.0969 105.4243 102.9695 109.7288 109.4025 112.0931 112.574 109.8401 111.0153 112.1431 111.1532 107.1711 107.694 107.4423 110.6609 111.0407 112.1614 108.0301 107.0205 107.7347 111.1951 111.7164 111.4824 107.4975 107.4819 107.2399 110.7924 110.9009 112.2026 107.8112 107.3015 107.6372 104.059 108.4972 109.4587 111.9363 112.7078 109.9363 112.7243 109.6483 108.3209 111.4055 108.8177 105.6272 120.6702 119.6747 119.6503 119.9588 120.3386 119.7026 120.1342 118.9979 120.8673 120.2968 119.7326 119.9706 120.1629 119.9279 119.9092 119.7969 120.149 120.0541 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 11 11 6 6 6 4 4 4 5 5 5 3 3 3 5 5 5 3 3 3 4 4 4 2 2 2 8 8 8 19 19 19 2 2 2 7 7 7 19 19 19 2 2 2 10 10 10 20 20 20 2 2 2 9 9 9 20 20 20 2 2 2 21 21 21 22 22 22 1 1 1 37 37 37 38 38 38 11 11 39 39 40 40 12 12 15 15 12 12 14 14 13 13 41 41 13 13 42 42 14 14 43 43 15 15 44 44 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 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 4 4 4 4 5 5 5 5 5 5 5 5 5 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 6 6 6 11 11 11 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 6 6 6 6 6 6 6 6 6 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 18 5 23 24 12 37 38 7 8 19 7 8 19 9 10 20 9 10 20 6 21 22 6 21 22 25 26 27 25 26 27 25 26 27 28 29 30 28 29 30 28 29 30 31 32 33 31 32 33 31 32 33 34 35 36 34 35 36 34 35 36 1 23 24 1 23 24 1 23 24 13 39 40 13 39 40 13 39 40 14 15 14 15 14 15 16 41 16 41 17 42 17 42 18 43 18 43 18 44 18 44 17 45 17 45 16 45 16 45 178.4594 58.9466 -61.6226 175.7823 -64.8859 55.0828 -81.4143 154.5334 38.3904 53.318 -70.7343 173.1227 65.1675 -60.1786 -175.9848 -70.4509 164.203 48.3968 124.2567 -114.6479 4.6713 -99.177 21.9184 141.2375 179.8678 -60.2791 60.0158 -57.1434 62.7097 -176.9954 60.719 -179.4279 -59.133 -50.4628 -170.4285 68.9685 -177.4101 62.6242 -57.9788 64.8147 -55.151 -175.7541 -178.0161 -57.913 62.059 -53.1996 66.9034 -173.1245 64.4834 -175.4136 -55.4415 -48.7573 -168.443 71.1483 -176.5556 63.7588 -56.65 65.6424 -54.0433 -174.452 178.3045 -63.8336 60.5989 54.7748 172.6367 -62.9308 -60.2021 57.6598 -177.9078 -88.9379 146.3347 31.5299 154.0978 29.3703 -85.4344 29.5559 -95.1715 150.0237 -126.2639 54.5336 -2.503 178.2945 113.5537 -65.6489 -179.1361 0.8218 0.0667 -179.9755 179.203 -1.0812 -0.0077 179.708 -0.0573 179.9491 179.9846 -0.0091 -0.061 -179.9956 -179.7714 0.2941 -0.0113 179.9731 179.9823 -0.0333 0.0706 -179.9138 -179.9948 0.0207 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 245 270 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 45 45 45 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= 13203 NPrTT= 65439 LenC2= 11398 LenP2D= 35579. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 234 RedAO= T EigKep= 9.53D-04 NBF= 234 NBsUse= 234 1.00D-06 EigRej= -1.00D+00 NBFU= 234 Using GEDIIS/GDIIS optimizer. local minimum Step number 47 out of a maximum of 245 All quantities printed in internal units (Hartrees-Bohrs-Radians) 1 2 0.00078478 0.00000033 0.00000012 0.00000000 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 2.77604 2.77596 2.81019 2.81331 2.78660 2.94580 2.92763 2.09240 2.94352 2.92401 2.09618 2.90913 2.10396 2.08710 2.10079 2.10296 2.09092 2.09028 2.08446 2.08582 2.09091 2.09140 2.09082 2.08933 2.08950 2.08609 2.08985 2.09032 2.91000 2.10423 2.10231 2.87973 2.09178 2.09364 2.68092 2.68569 2.67309 2.07428 2.66932 2.06861 2.67071 2.07159 2.67410 2.07202 2.07126 1.96464 2.07462 2.05040 2.00970 2.01389 1.92911 1.84808 1.92190 1.87286 1.87033 2.00590 1.95186 1.83285 1.93296 1.86619 1.86351 1.94254 1.96478 1.92502 1.89037 1.88319 1.85403 1.87453 1.93023 1.92167 1.91820 1.93235 1.88726 1.92180 1.94408 1.94767 1.87277 1.88826 1.88670 1.92502 1.93668 1.93677 1.90041 1.88589 1.87751 1.92800 1.93992 1.93865 1.87880 1.88475 1.89166 1.92410 1.92730 1.95027 1.90016 1.88748 1.87292 1.89393 1.90655 1.91944 1.91796 1.93552 1.89035 2.00414 1.88423 1.86706 1.90958 1.92799 1.86527 2.10220 2.11355 2.06741 2.11251 2.08376 2.08691 2.10491 2.07226 2.10594 2.09482 2.09237 2.09599 2.10224 2.08949 2.09145 2.08447 2.09885 2.09986 -3.13247 1.05757 -1.02710 3.11887 -1.07351 0.99893 -1.61471 2.47374 0.45381 0.94181 -1.25292 3.01034 1.07032 -1.15290 3.11578 -1.49935 2.56061 0.54611 2.18581 -1.97122 0.09616 -1.51943 0.60673 2.67411 3.04972 -1.15796 0.95251 -1.03504 1.04046 -3.13226 0.99502 3.07052 -1.10220 -0.98584 -3.09328 1.10347 3.05178 0.94434 -1.14210 1.02014 -1.08730 3.10945 2.98628 -1.21249 0.89523 -1.06414 1.02027 3.12799 0.95983 3.04424 -1.13122 -0.92339 -3.02380 1.17609 3.09793 0.99751 -1.08577 1.07229 -1.02812 -3.11141 3.10165 -1.08075 1.00306 0.93285 3.03363 -1.16575 -1.06723 1.03356 3.11736 -1.30352 2.84448 0.84251 2.89601 0.76083 -1.24114 0.80653 -1.32866 2.95256 -2.08393 1.06392 0.03750 -3.09783 2.08625 -1.04908 -3.13730 0.00083 -0.00181 3.13632 3.13793 -0.01576 0.00247 3.13197 0.00085 3.14013 -3.13727 0.00200 -0.00221 3.14152 -3.13147 0.01226 -0.00052 3.13921 -3.13979 -0.00005 0.00120 -3.13854 3.14065 0.00092 0.00001 0.00001 0.00002 -0.00001 -0.00002 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00002 -0.00003 0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00002 0.00001 0.00000 -0.00001 0.00002 -0.00001 0.00000 0.00006 0.00010 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00003 0.00001 0.00000 0.00001 0.00000 0.00002 -0.00001 0.00000 -0.00001 0.00001 -0.00002 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00001 0.00002 -0.00001 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00002 -0.00002 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00002 0.00000 0.00000 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0.00000 -0.00004 0.00007 -0.00011 0.00013 -0.00014 -0.00014 0.00008 -0.00008 0.00003 0.00005 0.00004 -0.00005 0.00014 -0.00014 0.00005 0.00009 0.00000 0.00011 0.00003 0.00000 -0.00008 0.00001 -0.00005 -0.00008 -0.00006 0.00000 0.00000 0.00015 -0.00010 0.00003 -0.00006 0.00011 -0.00009 0.00002 0.00019 0.00040 0.00003 0.00004 -0.00002 -0.00004 -0.00001 -0.00001 0.00008 0.00004 0.00000 0.00034 -0.00011 0.00053 -0.00044 0.00010 0.00009 -0.00016 -0.00003 0.00005 -0.00006 0.00032 -0.00007 -0.00006 -0.00021 -0.00017 0.00018 0.00003 -0.00003 -0.00002 -0.00004 0.00005 0.00000 -0.00028 0.00021 -0.00005 -0.00002 0.00016 -0.00002 -0.00002 0.00024 -0.00027 -0.00009 0.00011 0.00003 -0.00001 -0.00021 0.00016 0.00010 -0.00005 0.00001 -0.00015 0.00025 -0.00014 -0.00007 0.00009 0.00001 0.00006 -0.00008 -0.00007 0.00000 0.00004 0.00005 0.00003 -0.00011 -0.00003 0.00004 0.00008 -0.00001 0.00036 -0.00009 -0.00010 -0.00013 -0.00006 0.00001 -0.00035 0.00023 0.00012 -0.00002 0.00001 0.00001 -0.00022 0.00008 0.00015 -0.00011 0.00009 0.00002 0.00004 0.00002 -0.00007 0.00020 -0.00010 -0.00009 0.00000 0.00007 0.00000 0.00000 0.00001 -0.00009 0.00017 0.00006 0.00017 0.00001 -0.00010 0.00002 0.00020 0.00027 0.00013 0.00004 0.00011 -0.00003 0.00010 0.00005 0.00002 0.00004 -0.00001 -0.00003 -0.00012 -0.00009 -0.00007 0.00006 0.00008 0.00010 0.00000 0.00002 0.00004 0.00008 0.00009 0.00011 -0.00009 -0.00008 -0.00006 -0.00010 -0.00009 -0.00007 -0.00002 -0.00004 0.00005 -0.00003 -0.00005 0.00004 -0.00002 -0.00004 0.00005 0.00003 0.00004 0.00007 -0.00018 -0.00017 -0.00014 0.00002 0.00003 0.00007 -0.00015 -0.00008 -0.00001 -0.00011 -0.00004 0.00003 -0.00012 -0.00005 0.00002 -0.00015 -0.00016 -0.00008 -0.00006 -0.00006 0.00002 -0.00013 -0.00013 -0.00005 -0.00017 -0.00007 -0.00013 -0.00003 -0.00024 -0.00014 0.00006 -0.00003 -0.00004 -0.00013 -0.00005 -0.00002 0.00005 0.00007 0.00001 0.00000 0.00010 0.00009 -0.00004 -0.00005 -0.00007 -0.00007 0.00000 0.00001 0.00001 0.00002 0.00002 0.00001 0.00003 0.00002 2.77600 2.77604 2.81008 2.81344 2.78646 2.94566 2.92771 2.09232 2.94356 2.92407 2.09622 2.90908 2.10410 2.08696 2.10084 2.10304 2.09093 2.09038 2.08449 2.08582 2.09084 2.09141 2.09078 2.08925 2.08944 2.08609 2.08986 2.09048 2.90990 2.10426 2.10225 2.87984 2.09169 2.09366 2.68112 2.68609 2.67312 2.07432 2.66930 2.06856 2.67070 2.07159 2.67419 2.07205 2.07126 1.96498 2.07452 2.05094 2.00926 2.01398 1.92920 1.84792 1.92187 1.87291 1.87027 2.00622 1.95178 1.83279 1.93276 1.86602 1.86369 1.94257 1.96475 1.92500 1.89033 1.88324 1.85403 1.87425 1.93043 1.92162 1.91818 1.93251 1.88725 1.92179 1.94432 1.94740 1.87267 1.88837 1.88674 1.92501 1.93647 1.93694 1.90051 1.88584 1.87752 1.92785 1.94017 1.93851 1.87874 1.88485 1.89167 1.92415 1.92722 1.95020 1.90017 1.88752 1.87297 1.89395 1.90644 1.91941 1.91801 1.93560 1.89034 2.00449 1.88414 1.86696 1.90945 1.92792 1.86529 2.10185 2.11378 2.06753 2.11248 2.08377 2.08693 2.10469 2.07234 2.10609 2.09471 2.09246 2.09601 2.10228 2.08952 2.09138 2.08467 2.09875 2.09976 -3.13247 1.05764 -1.02711 3.11887 -1.07351 0.99883 -1.61454 2.47380 0.45399 0.94182 -1.25302 3.01036 1.07052 -1.15263 3.11591 -1.49931 2.56073 0.54608 2.18591 -1.97117 0.09618 -1.51939 0.60672 2.67407 3.04961 -1.15805 0.95244 -1.03498 1.04054 -3.13215 0.99501 3.07054 -1.10216 -0.98576 -3.09319 1.10358 3.05168 0.94426 -1.14216 1.02004 -1.08739 3.10938 2.98626 -1.21253 0.89528 -1.06418 1.02022 3.12803 0.95981 3.04421 -1.13117 -0.92337 -3.02377 1.17617 3.09774 0.99734 -1.08591 1.07231 -1.02809 -3.11134 3.10150 -1.08083 1.00304 0.93273 3.03359 -1.16572 -1.06735 1.03351 3.11738 -1.30367 2.84433 0.84244 2.89595 0.76076 -1.24113 0.80640 -1.32878 2.95251 -2.08410 1.06385 0.03737 -3.09786 2.08602 -1.04922 -3.13724 0.00079 -0.00184 3.13620 3.13788 -0.01578 0.00253 3.13204 0.00087 3.14013 -3.13717 0.00209 -0.00225 3.14147 -3.13153 0.01219 -0.00053 3.13922 -3.13978 -0.00003 0.00122 -3.13853 3.14068 0.00093 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000101 0.000014 0.003082 0.000785 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.971229e-06 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 2 2 3 3 3 4 4 4 5 5 5 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 14 14 15 15 16 16 17 17 18 6 11 3 4 5 7 8 19 9 10 20 6 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 12 37 38 13 39 40 14 15 16 41 17 42 18 43 18 44 45 1.469 1.469 1.4871 1.4887 1.4746 1.5588 1.5492 1.1072 1.5576 1.5473 1.1093 1.5394 1.1134 1.1044 1.1117 1.1128 1.1065 1.1061 1.103 1.1038 1.1065 1.1067 1.1064 1.1056 1.1057 1.1039 1.1059 1.1062 1.5399 1.1135 1.1125 1.5239 1.1069 1.1079 1.4187 1.4212 1.4145 1.0977 1.4125 1.0947 1.4133 1.0962 1.4151 1.0965 1.0961 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 6 3 3 4 2 2 2 7 7 8 2 2 2 9 9 10 2 2 2 6 6 21 1 1 1 5 5 23 3 3 3 25 25 26 3 3 3 28 28 29 4 4 4 31 31 32 4 4 4 34 34 35 1 1 1 12 12 37 11 11 11 13 13 39 12 12 14 13 13 16 13 13 17 14 14 18 15 15 18 16 16 17 1 2 2 2 3 3 3 3 3 3 4 4 4 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 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 11 4 5 5 7 8 19 8 19 19 9 10 20 10 20 20 6 21 22 21 22 22 5 23 24 23 24 24 25 26 27 26 27 27 28 29 30 29 30 30 31 32 33 32 33 33 34 35 36 35 36 36 12 37 38 37 38 38 13 39 40 39 40 40 14 15 15 16 41 41 17 42 42 18 43 43 18 44 44 17 45 45 112.5656 118.8672 117.4794 115.1471 115.3871 110.5299 105.8871 110.1169 107.307 107.1621 114.9294 111.8331 105.0143 110.7505 106.9245 106.7712 111.2993 112.5735 110.2956 108.3104 107.8987 106.228 107.4025 110.5938 110.1034 109.9049 110.7157 108.1322 110.1112 111.3878 111.5933 107.3017 108.1893 108.1001 110.2955 110.9635 110.969 108.8853 108.0538 107.5734 110.4661 111.1491 111.0765 107.6474 107.9885 108.3841 110.2425 110.4259 111.742 108.8714 108.1447 107.3105 108.5139 109.2374 109.9759 109.8911 110.8972 108.309 114.8285 107.9585 106.9748 109.4107 110.4654 106.8723 120.4474 121.0975 118.4541 121.0377 119.3907 119.5713 120.6027 118.7319 120.6618 120.0244 119.884 120.0914 120.4495 119.7192 119.8312 119.4315 120.2555 120.3129 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 11 11 11 6 6 6 4 4 4 5 5 5 3 3 3 5 5 5 3 3 3 4 4 4 2 2 2 8 8 8 19 19 19 2 2 2 7 7 7 19 19 19 2 2 2 10 10 10 20 20 20 2 2 2 9 9 9 20 20 20 2 2 2 21 21 21 22 22 22 1 1 1 37 37 37 38 38 38 11 11 39 39 40 40 12 12 15 15 12 12 14 14 13 13 41 41 13 13 42 42 14 14 43 43 15 15 44 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 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 4 4 4 4 5 5 5 5 5 5 5 5 5 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 6 6 6 11 11 11 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 6 6 6 6 6 6 6 6 6 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 5 23 24 12 37 38 7 8 19 7 8 19 9 10 20 9 10 20 6 21 22 6 21 22 25 26 27 25 26 27 25 26 27 28 29 30 28 29 30 28 29 30 31 32 33 31 32 33 31 32 33 34 35 36 34 35 36 34 35 36 1 23 24 1 23 24 1 23 24 13 39 40 13 39 40 13 39 40 14 15 14 15 14 15 16 41 16 41 17 42 17 42 18 43 18 43 18 44 18 44 17 45 17 45 16 45 16 -179.4773 60.5942 -58.8488 178.6983 -61.5078 57.2343 -92.5163 141.735 26.0017 53.9618 -71.7868 172.4798 61.3248 -66.0564 178.5209 -85.9066 146.7123 31.2896 125.2377 -112.9425 5.5095 -87.0568 34.763 153.215 174.7363 -66.3462 54.5746 -59.3033 59.6142 -179.465 57.0102 175.9277 -63.1515 -56.4846 -177.2319 63.2241 174.8539 54.1067 -65.4374 58.4497 -62.2975 178.1584 171.1012 -69.4708 51.293 -60.9709 58.4571 179.2208 54.9942 174.4223 -64.814 -52.9065 -173.2513 67.3853 177.498 57.1533 -62.2102 61.4377 -58.907 -178.2705 177.7116 -61.9222 57.4709 53.4481 173.8143 -66.7926 -61.1476 59.2186 178.6117 -74.686 162.977 48.2724 165.9293 43.5922 -71.1124 46.2107 -76.1263 169.1691 -119.4006 60.9581 2.1488 -177.4926 119.5336 -60.1078 -179.7542 0.0473 -0.1035 179.698 179.79 -0.903 0.1417 179.4487 0.0489 179.9159 -179.7523 0.1148 -0.1264 179.9961 -179.4199 0.7025 -0.03 179.8637 -179.8968 -0.0031 0.0687 -179.8249 179.9462 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 222.1772999999999 AuxInfo=1/0/N:7,8,9,10,18,16,17,14,15,12,5,11,6,3,4,13,2,1/E:(1,2,3,4)(6,7)(8,9)(14,15)/CRV:5.3,6.3,7.3,8.3,9.3,16.3/rA:45ONCCCCCCCCCCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s2;s1s5;s3;s3;s4;s4;s1;s11;s12;s13;s13;s14;s15;s16s17;s3;s4;s5;s5;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s12;s12;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.653371 0.000000 4.689882 1.495382 0.000000 4.469933 1.497957 2.547982 0.000000 2.339367 1.490377 2.513103 2.486173 0.000000 1.449748 2.436194 3.583839 3.326169 1.539231 0.000000 5.200837 2.562404 1.538869 3.338899 3.034374 4.424752 0.000000 4.709309 2.458741 1.537890 3.805232 3.069155 3.666236 2.525099 0.000000 5.187235 2.560162 3.179579 1.538172 3.154532 4.342078 3.259953 4.656728 0.000000 5.730772 2.479454 3.027573 1.535893 3.808730 4.422102 4.051227 4.152978 2.527816 0.000000 1.449525 4.850668 5.909195 5.619672 3.693609 2.426554 6.560560 5.719351 6.476124 6.739681 0.000000 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4.572003 5.677998 4.444739 6.506454 5.458332 6.415593 4.705571 2.344408 2.558334 3.088638 1.801186 0.000000 6.334046 3.507805 2.200095 4.370237 4.134472 5.479116 1.106469 2.786401 4.285085 5.007628 7.671762 8.640122 9.220085 10.620410 8.571535 11.352742 9.459115 10.829198 2.479503 5.304519 4.561975 3.705854 5.495006 6.107178 0.000000 4.839811 2.917935 2.216111 4.027633 2.889936 4.267053 1.106128 2.808319 4.080556 5.102971 6.233311 7.045223 7.581550 8.992976 6.921314 9.725476 7.844661 9.217334 3.098696 4.676169 3.215027 2.214301 4.450647 5.052645 1.782071 0.000000 5.667680 2.834025 2.216376 3.298447 3.359882 4.872788 1.103049 3.519970 2.793956 4.289813 7.086519 8.006352 8.318856 9.677503 7.482371 10.240112 8.192166 9.571628 2.540349 4.136075 3.395550 3.251387 5.239327 5.334084 1.789681 1.788396 0.000000 5.051439 2.727499 2.191964 3.836496 3.511776 3.810978 3.510687 1.103768 4.984585 3.828847 5.867871 7.211165 8.166377 9.435645 8.044247 10.443709 9.201499 10.342519 2.479328 4.457097 4.564436 3.486631 3.156608 4.263271 3.776687 3.842843 4.373203 0.000000 5.954471 3.459142 2.202490 4.647281 4.163855 4.919424 2.755599 1.106463 5.347282 4.849858 6.980786 8.141885 9.065655 10.420621 8.791900 11.392117 9.919673 11.169660 2.516279 5.467701 5.079395 3.756765 4.426809 5.571441 2.534921 3.085861 3.783470 1.798098 0.000000 4.287286 2.792105 2.202757 4.249417 2.900463 3.433236 2.847887 1.106723 5.155044 4.835132 5.290037 6.386900 7.362808 8.716591 7.181031 9.737643 8.386443 9.595352 3.087844 4.772139 3.907894 2.333353 2.916143 4.279213 3.210618 2.660562 3.856975 1.788936 1.785650 0.000000 6.087494 3.503920 4.223619 2.203542 4.222317 5.143164 4.542957 5.685360 1.106416 2.815346 7.193164 8.250372 8.131653 9.197309 7.225075 9.447416 7.536202 8.681182 3.990585 2.465722 3.824921 5.044303 5.841748 4.774546 5.330339 5.174092 3.823254 5.881624 6.365143 6.191626 0.000000 6.219283 2.930332 3.005750 2.211646 3.931150 5.171302 3.086702 4.530047 1.105628 2.805303 7.482487 8.581362 8.704416 9.924076 7.840563 10.341686 8.358138 9.625700 2.642381 3.092508 3.812732 4.454132 5.662397 5.132167 3.690386 3.929101 2.357203 4.921912 4.993354 5.159139 1.785572 0.000000 5.074448 2.795673 3.433960 2.210791 3.101928 4.346335 3.327251 4.911324 1.105716 3.522940 6.379883 7.283491 7.214446 8.414016 6.222357 8.735825 6.645912 7.937944 3.628317 2.539475 2.523497 3.696439 5.121895 4.339832 4.258871 3.704006 2.552508 5.385852 5.593450 5.184764 1.789521 1.793362 0.000000 5.393786 2.724148 3.434488 2.189705 3.865005 3.960357 4.848957 3.999289 3.516376 1.103911 6.068007 7.541075 8.021935 9.077330 7.735008 9.785957 8.551161 9.548890 3.088183 2.491667 4.415876 4.701852 3.947910 3.470557 5.484273 5.486627 4.990788 3.445450 4.803703 4.662133 3.813617 3.830915 4.371113 0.000000 6.290132 3.466024 4.190954 2.193538 4.596109 4.990996 5.255732 5.216447 2.781032 1.105902 7.083853 8.440329 8.628490 9.630800 8.100780 10.108800 8.659287 9.661101 3.659472 2.478462 4.756581 5.524033 5.302303 4.383483 5.908561 6.015053 5.013760 4.920019 5.930288 5.924349 2.586381 3.113091 3.806270 1.797602 0.000000 6.359877 2.859594 2.951508 2.210384 4.294401 4.959974 4.079438 3.886136 2.841943 1.106152 7.308002 8.698532 9.115278 10.270269 8.613185 10.901428 9.352350 10.482385 2.131171 3.090393 4.726951 4.955504 5.031624 4.710754 4.508531 4.984453 4.048946 3.662783 4.399027 4.787169 3.214297 2.642424 3.851483 1.789617 1.781733 0.000000 2.115581 5.117794 6.063363 5.935240 4.105900 2.709766 6.867044 5.709813 7.147337 6.681034 1.113510 2.185865 3.516419 4.482105 4.259857 5.777798 5.602868 6.253490 6.903809 5.394662 4.582307 4.236657 2.512337 3.082433 7.723242 6.390296 7.383913 5.510677 6.683408 5.001098 7.757010 7.880602 6.972397 6.116532 7.363547 7.415376 0.000000 2.124177 5.071967 6.331500 5.455012 4.092071 2.686927 7.157798 6.386172 6.569372 6.234999 1.112495 2.197972 2.764504 3.598815 3.361250 4.671153 4.485898 5.045767 7.056601 4.638104 4.230454 4.606208 3.062334 2.464008 8.145978 6.809006 7.429408 6.172051 7.459426 5.876825 6.955573 7.475296 6.397464 5.766858 6.682872 7.153077 1.804398 0.000000 3.371289 7.037540 8.067080 7.709010 5.788438 4.573839 8.619499 7.871093 8.695333 8.638652 2.155855 1.106923 2.160718 2.617149 3.464739 4.029959 4.621903 4.853724 8.970719 6.997826 5.884371 5.862769 4.743508 4.826360 9.535948 7.982647 8.997307 7.809397 8.825177 7.068989 9.196386 9.544449 8.309513 8.186739 9.187589 9.463407 2.390797 2.617923 0.000000 2.554665 6.205565 7.081413 7.044510 4.812121 3.962624 7.372188 6.948726 7.855694 8.177451 2.143582 1.107908 2.174929 3.277590 2.880449 4.497244 4.211898 4.876261 8.083246 6.486330 4.842301 4.647916 4.251793 4.546296 8.262586 6.605862 7.746193 7.121537 7.835660 6.056222 8.485967 8.619892 7.323931 7.891020 8.827542 8.893278 2.555072 3.078115 1.778937 0.000000 4.955835 8.539874 9.745212 8.900214 7.287963 6.166460 10.234035 9.806301 9.703703 9.867484 3.887866 2.752895 2.178530 1.097661 3.436084 2.176762 3.914069 3.440749 10.589040 8.006714 7.082769 7.539725 6.602769 6.128868 11.237884 9.633052 10.411115 9.754519 10.815875 9.087387 9.990478 10.679139 9.249234 9.509235 10.202291 10.812969 4.476442 3.808151 2.348610 3.512884 0.000000 2.456947 5.271650 6.371086 5.661083 3.892758 3.614009 6.456203 6.867797 6.044033 7.025054 3.033897 2.756239 2.171136 3.428352 1.094660 3.920011 2.184180 3.449194 7.259651 4.985745 3.280845 4.086489 4.527115 3.899144 7.499896 5.838176 6.427611 7.189174 7.820020 6.245978 6.486846 6.934695 5.330502 7.074821 7.457805 7.813450 4.054400 3.379727 3.820038 2.817197 4.335445 0.000000 6.483349 9.733005 11.033285 9.804149 8.510054 7.639796 11.372954 11.392895 10.310080 10.851269 5.763616 4.732732 3.455394 2.178964 3.921631 1.096239 3.438436 2.180063 11.813784 8.822803 8.004165 8.879587 8.328726 7.441789 12.436931 10.816011 11.319743 11.425479 12.425895 10.763857 10.391269 11.354742 9.759018 10.677332 10.986405 11.852334 6.598570 5.492955 4.704440 5.395207 2.502440 5.016213 0.000000 4.852342 7.044903 8.208947 6.999424 5.871734 5.784700 8.140314 8.992806 6.974889 8.355748 5.232682 4.739120 3.451549 3.912880 2.175580 3.436605 1.096464 2.179065 8.954639 6.215566 4.964641 6.221026 6.808766 5.753092 9.198248 7.631062 7.810600 9.337368 9.931698 8.505953 7.087329 7.934319 6.168698 8.588090 8.503995 9.202706 6.328196 5.213814 5.592877 4.972253 5.010528 2.514407 4.345994 0.000000 6.453393 9.122115 10.396738 9.006497 7.951146 7.498044 10.499302 11.060857 9.143974 10.203256 6.283796 5.473098 3.949249 3.444134 3.447774 2.181677 2.183908 1.096065 11.124202 8.074654 7.168956 8.360724 8.421194 7.298972 11.574880 9.991427 10.224531 11.259127 12.059704 10.532596 9.123630 10.171762 8.458393 10.287154 10.243505 11.158186 7.328780 6.053105 5.928450 5.951392 4.347162 4.356523 2.515175 2.513720 0.000000 0.7370980 0.1459874 0.1358297 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= 225 225 225 225 225 MxSgAt= 45 MxSgA2= 45. 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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= 13203 NPrTT= 65439 LenC2= 11335 LenP2D= 35267. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 234 RedAO= T EigKep= 1.04D-03 NBF= 234 NBsUse= 234 1.00D-06 EigRej= -1.00D+00 NBFU= 234 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 224 224 224 224 224 MxSgAt= 45 MxSgA2= 45. 1 Closed 1 0 1 -754.390760291540 -754.530036198941 -0.139275907401 -754.786585224168 -0.256549025228 -754.788152316979 -0.001567092811 -754.794336433807 -0.006184116829 -754.794503770060 -0.000167336252 -754.794520981339 -0.000017211280 -754.794524673223 -0.000003691884 -754.794580566843 -0.000055893620 -754.794581421506 -0.000000854664 -754.794581299733 0.000000121773 -754.794581572033 -0.000000272299 -754.794581576999 -0.000000004967 -754.794581577798 -0.000000000799 -754.794581577857 -0.000000000059 -754.794581577875 -0.000000000018 -754.794581578 16 7.514211183806e+02 -4.393227171662e+03 1.567821140566e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=384675796. IVT= 185716 IEndB= 185716 NGot= 939524096 MDV= 561337121 LenX= 561337121 LenY= 561281924 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 27495 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 4.57090353e-01 -1.75170745e-01 1.18347242e-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 8 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 1 1 1 -0.002013569 0.005902582 -0.002677644 -0.001101991 0.013152131 -0.002832234 0.004111326 -0.005561276 0.007605694 -0.002913356 -0.009492065 0.003199514 0.008343483 -0.012965865 0.005671365 -0.003766284 0.014448902 -0.010717774 0.002808420 0.006751991 0.000250611 0.003298492 -0.003398734 0.003030251 0.000011455 0.004952833 -0.000176101 -0.001692322 -0.003604756 0.003296895 0.000009415 0.004719008 -0.009502510 -0.004376357 -0.007560912 -0.010101135 0.002107902 -0.005568977 -0.007824848 -0.002555454 -0.001675470 -0.000615070 0.009121190 0.003055613 -0.000164494 -0.010647898 -0.002649776 0.001626648 0.002797611 0.007231856 0.005460227 -0.005101137 0.006072398 0.006286957 -0.009748285 -0.001632185 -0.006692465 0.007759361 0.001254360 -0.004983005 0.000250622 -0.001747730 0.001916096 -0.000185004 -0.002832791 0.005231697 0.006093377 -0.003046837 0.000061284 0.004094279 -0.000239236 0.006517184 0.006476328 -0.001425187 -0.004731676 -0.005604762 -0.000670042 -0.004009047 0.001181666 0.001591642 -0.003019942 0.000498047 -0.002578771 0.004302622 0.006554894 0.000047794 -0.005388343 -0.005640320 0.001693273 -0.004896692 -0.000034212 0.002980198 0.007477666 0.002914537 0.000735339 0.003284688 -0.005871133 0.002658876 -0.003422429 -0.001595892 -0.004615179 -0.000264956 -0.000021507 0.004053974 0.006179965 0.005108946 0.003495171 -0.001695522 -0.000508119 -0.006574930 -0.000833978 -0.003510102 -0.003864564 0.003837438 -0.002327595 0.000603657 0.002545025 0.003138690 -0.005514601 0.004102867 -0.001656823 -0.005152459 -0.003620240 0.001104595 0.000239602 -0.001131142 -0.005346309 -0.000981343 0.001068165 0.002036180 0.004397839 0.002676840 -0.003602385 0.003314649 0.003671548 0.014448902 0.004875898 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -754.808645262325 -754.808645660856 -0.000000398531 -754.808865755819 -0.000220094963 -754.808866131723 -0.000000375904 -754.808866101971 0.000000029752 -754.808866149913 -0.000000047942 -754.808866150130 -0.000000000217 -754.808866150419 -0.000000000289 -754.808866150423 -0.000000000004 -754.808866150 9 7.507221832892e+02 -4.357725939039e+03 1.550491061750e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=384675796. IVT= 185716 IEndB= 185716 NGot= 939524096 MDV= 561337121 LenX= 561337121 LenY= 561281924 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 27495 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.754856 -13.973682 -9.939884 -9.930399 -9.925527 -9.923951 -9.912210 -9.905098 -9.897650 -9.897264 -9.896470 -9.895817 -9.895785 -9.888849 -9.878328 -9.877898 -9.876259 -9.875278 -0.924158 -0.826657 -0.767157 -0.710476 -0.704658 -0.686902 -0.662634 -0.650971 -0.621908 -0.613384 -0.605568 -0.561127 -0.542288 -0.537605 -0.533979 -0.510066 -0.475939 -0.450927 -0.438889 -0.434606 -0.420489 -0.409899 -0.396077 -0.391012 -0.388391 -0.378814 -0.374321 -0.370904 -0.363305 -0.359763 -0.350660 -0.339760 -0.337086 -0.334144 -0.330315 -0.327830 -0.318492 -0.317116 -0.304838 -0.298751 -0.297337 -0.289162 -0.286752 -0.286096 -0.277489 -0.274189 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0.917172 0.932557 0.935921 0.942830 0.956257 0.962469 0.970249 0.985126 1.001686 1.013470 1.023638 1.035729 1.045653 1.048896 1.061308 1.077130 1.095186 1.099213 1.106289 1.118400 1.123526 1.135248 1.145016 1.149758 1.168248 1.175089 1.180330 1.193759 1.214363 1.229750 1.238544 1.260520 1.280559 1.291884 1.326406 1.340613 1.385411 1.426675 1.459032 1.477684 1.506409 1.769804 22.320452 22.481565 22.513282 22.542072 22.547901 22.565436 22.571655 22.628268 22.639588 22.645799 22.654218 22.661749 22.676564 22.683801 22.690945 22.787983 31.552982 41.541344 29.118016 22.049491 15.959511 15.958506 15.961019 15.961166 15.957694 15.956145 15.956067 15.956175 15.956199 15.955665 15.955626 15.954661 15.956762 15.956640 15.956529 15.956565 2.468657 1.698669 1.481160 1.473373 1.385967 1.496489 1.602835 1.609531 1.610678 1.329221 1.370732 1.556090 1.459614 1.369415 1.448940 1.418856 1.333482 1.001308 1.287045 1.084478 1.127783 1.174555 1.315300 1.335677 1.121924 1.063469 1.071994 1.134567 1.191904 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1.966622 2.342549 2.645019 1.912055 2.263759 1.832129 2.692956 2.383992 2.570004 2.460430 2.593562 2.716894 2.869416 2.843960 2.967032 2.867785 2.846040 2.978786 2.846164 2.907007 2.958714 3.077089 3.018727 2.971735 2.915040 2.872411 2.868049 2.794275 2.914734 2.939753 2.680680 2.676231 2.658395 2.685064 2.699857 2.729795 2.636299 2.676438 2.687616 2.632465 2.651356 2.705966 2.637123 2.574081 2.708256 2.717713 2.680899 2.648714 2.682715 2.725352 2.738281 2.730096 2.944703 2.911367 3.074057 4.039234 2.937346 5.060332 57.409097 57.412443 57.403283 57.411227 57.410602 57.406587 57.403101 57.379664 57.392147 57.397208 57.388473 57.387390 57.385388 57.386442 57.392068 57.381393 80.071220 105.846878 7.507221832892D+02 PT15309.100S 2017-11-26T05:10:59.000+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 O 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 H H H 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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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 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 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S 1.13238 0.85940 0.94145 0.92133 0.98687 1.14062 1.28489 0.20331 0.36649 0.44906 1.15923 0.83116 0.81024 0.73246 0.89231 1.24926 0.91037 0.04232 0.45321 0.05139 1.17441 0.81419 0.73471 0.53801 0.84406 0.86642 0.85921 0.11730 0.03203 0.05025 1.17442 0.81416 0.73569 0.53652 0.91923 0.85545 0.79177 0.11723 0.05722 0.04082 1.17431 0.81418 0.73124 0.64258 0.81276 0.89919 0.92765 0.05889 0.13976 0.19912 1.17447 0.81408 0.75031 0.59704 0.72948 0.92504 0.91537 0.02130 0.13353 0.18254 1.17427 0.81429 0.72521 0.69607 0.91408 0.88622 0.90158 0.21244 0.17449 0.20090 1.17428 0.81426 0.72693 0.68959 0.91265 0.88333 0.90215 0.22003 0.16946 0.19898 1.17428 0.81431 0.72634 0.68314 0.91317 0.87070 0.91588 0.23013 0.13819 0.22769 1.17427 0.81429 0.72649 0.68636 0.89206 0.90981 0.89988 0.17789 0.21265 0.19511 1.17445 0.81418 0.74697 0.60138 0.82899 0.80425 0.93968 0.04045 0.10170 0.17540 1.17424 0.81415 0.72242 0.68327 0.87601 0.90013 0.90918 0.11244 0.18328 0.18641 1.17443 0.81402 0.75816 0.38918 0.88009 0.89791 0.79310 -0.10729 -0.16782 0.10052 1.17441 0.81406 0.75219 0.55000 0.88292 0.91871 0.80604 0.12088 0.21721 0.21113 1.17440 0.81403 0.75373 0.55757 0.91069 0.89806 0.80210 0.21044 0.05110 0.21062 1.17442 0.81416 0.75567 0.51487 0.89734 0.90277 0.80236 0.17171 -0.01795 0.20371 1.17442 0.81414 0.75507 0.52186 0.88111 0.92365 0.79796 0.02764 0.15381 0.17701 1.17442 0.81418 0.75464 0.53144 0.88573 0.91044 0.80670 0.08057 0.07403 0.21610 0.52043 0.28413 0.52010 0.28112 0.51352 0.27675 0.51601 0.27000 0.51439 0.28306 0.51558 0.29841 0.50995 0.27897 0.51146 0.28280 0.51391 0.24894 0.51043 0.26301 0.51024 0.28826 0.51150 0.27951 0.50983 0.28005 0.51176 0.27945 0.51127 0.27076 0.50986 0.26220 0.51019 0.28233 0.51187 0.28631 0.51568 0.29457 0.51329 0.29025 0.51268 0.28781 0.50736 0.26392 0.51711 0.25614 0.51219 0.21480 0.51660 0.26157 0.51661 0.26269 0.51636 0.25896 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 O 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 H H H -0.285796 -0.131944 -0.030586 -0.042504 -0.399668 -0.243151 -0.699550 -0.691680 -0.693837 -0.688797 -0.227443 -0.561526 0.467701 -0.447540 -0.382753 -0.219071 -0.226673 -0.248249 0.195439 0.198789 0.209730 0.213990 0.202543 0.186008 0.211083 0.205734 0.237157 0.226561 0.201507 0.208997 0.210120 0.208795 0.217961 0.227939 0.207476 0.201826 0.189749 0.196459 0.199506 0.228726 0.226749 0.273014 0.221826 0.220700 0.224681 0.00000 4.91196776e-01 -2.86865001e-01 2.21657693e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.2485 -0.7291 0.5634 1.5517 -108.7655 -106.0208 -112.9109 4.9720 -2.8437 2.4702 0.4669 3.2116 -3.6785 4.9720 -2.8437 2.4702 -32.4687 -21.8177 -22.8717 -36.2200 -10.5376 14.0089 -3.9456 -2.5013 -4.3316 -8.7121 -8734.1643 -1173.6721 -1115.5428 -161.5531 -1.6600 -278.0752 -145.2672 270.2150 -154.5804 -1656.2531 -1692.0938 -391.5478 -3.4817 69.8767 -91.7555 0 -754.8088662 6.746E-9 2.087E-5 0.3471076,2.3877476,-2.7348552,3.6965624,-2.1141924,1.8365356 C01 [X(C16H27N1O1)] 0.4911968 -0.286865 0.2216577 @ 0.000000817 0.000000652 0.000013641 -0.000021001 -0.000003864 -0.000055847 0.000060634 -0.000016605 0.000067071 -0.000027835 0.000028111 0.000010578 0.000006260 -0.000029967 -0.000001293 0.000004832 0.000018748 -0.000012277 -0.000002362 -0.000015860 -0.000004002 -0.000006213 0.000014727 -0.000022956 0.000023834 -0.000000744 0.000008027 -0.000030053 0.000000820 0.000008865 0.000017435 -0.000003438 0.000001666 -0.000023287 -0.000054133 -0.000001690 -0.000017409 -0.000023907 -0.000094328 -0.000038326 -0.000015941 0.000036727 0.000031290 0.000091934 -0.000012824 -0.000001909 0.000000083 0.000005426 0.000022281 0.000011836 0.000002089 -0.000006051 -0.000002487 0.000028612 0.000007083 0.000032189 -0.000028988 -0.000010564 -0.000006807 -0.000006383 -0.000002023 0.000013071 0.000019595 -0.000010076 0.000003039 0.000029192 0.000005380 -0.000010796 0.000016547 0.000002939 0.000005384 0.000014800 0.000000074 -0.000007859 -0.000005105 -0.000013353 -0.000009724 -0.000011435 -0.000004265 0.000001219 -0.000011237 -0.000007676 -0.000003901 0.000000896 -0.000006087 -0.000018292 0.000009952 -0.000000730 -0.000002229 -0.000003134 0.000009096 0.000012777 -0.000013250 -0.000012458 -0.000006911 -0.000016576 0.000015090 -0.000003257 -0.000008259 0.000004898 0.000003096 -0.000012020 -0.000005166 -0.000001428 0.000000722 0.000024652 0.000002479 -0.000010831 0.000005920 -0.000000125 -0.000002155 -0.000017934 -0.000020883 -0.000007206 -0.000009311 0.000017921 0.000020608 0.000026723 0.000000098 0.000012500 0.000006473 -0.000014128 0.000038066 -0.000000338 0.000005424 0.000022568 -0.000003028 0.000000646 -0.000002456 0.000001065 0.000009363 -0.000021747 0.000000680 -0.000000332 -0.000002146 222.1772999999999 AuxInfo=1/0/N:7,8,9,10,18,16,17,14,15,12,5,11,6,3,4,13,2,1/E:(1,2,3,4)(6,7)(8,9)(14,15)/CRV:5.3,6.3,7.3,8.3,9.3,16.3/rA:45ONCCCCCCCCCCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s2;s1s5;s3;s3;s4;s4;s1;s11;s12;s13;s13;s14;s15;s16s17;s3;s4;s5;s5;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s12;s12;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2064 CBGUSER 000213756 EM64L-G09RevD.01 26-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 129 C1[X(C16H27NO)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 222.1772999999999 0 1 AuxInfo=1/0/N:7,8,9,10,18,16,17,14,15,12,5,11,6,3,4,13,2,1/E:(1,2,3,4)(6,7)(8,9)(14,15)/CRV:5.3,6.3,7.3,8.3,9.3,16.3/rA:45ONCCCCCCCCCCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s2;s1s5;s3;s3;s4;s4;s1;s11;s12;s13;s13;s14;s15;s16s17;s3;s4;s5;s5;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s12;s12;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-9900.inp" -scrdir="/scratch/" chk=000213756-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 000213756 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 16 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 1 1 1 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 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 1.0078250 1.0078250 1.0078250 0 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 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 (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| 0.000255 0.000061 0.108762 0.025789 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.079536e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1301.7038372491 234 540 234 69 69 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 45 45 45 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 0 222.1772999999999 AuxInfo=1/0/N:7,8,9,10,18,16,17,14,15,12,5,11,6,3,4,13,2,1/E:(1,2,3,4)(6,7)(8,9)(14,15)/CRV:5.3,6.3,7.3,8.3,9.3,16.3/rA:45ONCCCCCCCCCCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s2;s1s5;s3;s3;s4;s4;s1;s11;s12;s13;s13;s14;s15;s16s17;s3;s4;s5;s5;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s12;s12;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.744808 0.000000 4.815487 1.487088 0.000000 4.508980 1.488740 2.562309 0.000000 2.425001 1.474603 2.531717 2.501312 0.000000 1.469017 2.488673 3.657816 3.283996 1.539442 0.000000 5.349984 2.574717 1.558848 3.479236 3.093375 4.510440 0.000000 4.935188 2.495490 1.549237 3.785863 3.158879 3.833290 2.547817 0.000000 5.441990 2.568553 3.181807 1.557643 3.345343 4.457772 3.452274 4.676869 0.000000 5.626190 2.514746 3.159277 1.547320 3.780310 4.248277 4.358981 4.114104 2.555054 0.000000 1.468977 4.926544 6.031092 5.583560 3.768157 2.443787 6.721687 5.956433 6.655538 6.493805 0.000000 2.442495 6.178570 7.227898 6.840186 4.859310 3.780470 7.690418 7.172478 7.730864 7.885129 1.539905 0.000000 3.136572 6.677177 7.851696 7.085317 5.341813 4.458813 8.198783 8.065619 7.761723 8.227412 2.581524 1.523887 0.000000 4.473055 7.966634 9.195717 8.260313 6.684796 5.716879 9.588985 9.404473 8.934987 9.325146 3.670962 2.554602 1.418685 0.000000 3.106276 6.178205 7.353267 6.465392 4.837949 4.327071 7.520166 7.809774 6.891858 7.751053 3.196764 2.565009 1.421207 2.440040 0.000000 5.468241 8.707825 9.986465 8.822052 7.458458 6.648543 10.290811 10.367843 9.313317 9.925827 4.870224 3.860990 2.466371 1.414538 2.825413 0.000000 4.414919 7.103330 8.316162 7.164234 5.855224 5.494133 8.391880 8.941947 7.370835 8.459679 4.518582 3.863090 2.461522 2.816424 1.412544 2.442380 0.000000 5.449062 8.328667 9.595826 8.331197 7.104228 6.558001 9.755987 10.164647 8.602424 9.532476 5.219921 4.377037 2.853186 2.449263 2.454316 1.413279 1.415074 0.000000 5.726027 2.083005 1.107249 2.575423 3.422280 4.455479 2.164016 2.153712 3.074684 2.679208 6.880389 8.151300 8.731373 10.037720 8.212266 10.784692 9.105496 10.365220 0.000000 3.978777 2.074224 3.442921 1.109252 2.501703 2.882112 4.326879 4.498443 2.159322 2.148292 4.917341 6.146258 6.267499 7.360243 5.673624 7.872171 6.318526 7.407894 3.620453 0.000000 2.596091 2.162057 3.248629 2.649714 1.113367 2.164810 3.460290 4.142040 3.064010 4.135137 3.986732 4.859618 5.024307 6.343303 4.257922 6.937175 5.094746 6.404144 4.041947 2.444317 0.000000 2.649891 2.126988 2.562089 3.403425 1.104446 2.152850 2.759014 2.883998 4.065085 4.625296 4.027672 4.941360 5.566030 6.966285 5.099868 7.809781 6.197273 7.481883 3.628963 3.572670 1.773885 0.000000 2.131364 2.765552 3.635291 3.773900 2.184274 1.111689 4.667196 3.368487 5.096722 4.445098 2.722393 4.135634 5.099396 6.312878 5.191889 7.378437 6.440704 7.437958 4.411396 3.568612 3.090175 2.483637 0.000000 2.126080 2.743651 4.117463 3.032941 2.195512 1.112836 5.117401 4.465503 4.297304 3.822061 2.701644 4.105083 4.572004 5.677998 4.444739 6.506455 5.458332 6.415593 4.705571 2.344407 2.558334 3.088637 1.801186 0.000000 6.334045 3.507805 2.200094 4.370237 4.134472 5.479116 1.106469 2.786402 4.285084 5.007628 7.671762 8.640122 9.220085 10.620410 8.571534 11.352742 9.459115 10.829198 2.479503 5.304519 4.561976 3.705854 5.495006 6.107178 0.000000 4.839811 2.917935 2.216111 4.027633 2.889936 4.267053 1.106128 2.808318 4.080555 5.102970 6.233310 7.045223 7.581550 8.992977 6.921314 9.725477 7.844661 9.217334 3.098696 4.676169 3.215027 2.214301 4.450646 5.052645 1.782071 0.000000 5.667680 2.834025 2.216376 3.298447 3.359883 4.872788 1.103049 3.519970 2.793956 4.289813 7.086520 8.006352 8.318857 9.677504 7.482371 10.240112 8.192166 9.571628 2.540349 4.136076 3.395551 3.251387 5.239327 5.334085 1.789681 1.788396 0.000000 5.051438 2.727498 2.191964 3.836496 3.511775 3.810978 3.510687 1.103768 4.984584 3.828847 5.867870 7.211165 8.166376 9.435645 8.044247 10.443709 9.201499 10.342518 2.479328 4.457097 4.564436 3.486630 3.156607 4.263270 3.776687 3.842842 4.373203 0.000000 5.954471 3.459142 2.202490 4.647281 4.163855 4.919424 2.755599 1.106463 5.347282 4.849858 6.980786 8.141886 9.065655 10.420621 8.791899 11.392118 9.919673 11.169660 2.516279 5.467702 5.079395 3.756764 4.426809 5.571441 2.534921 3.085861 3.783471 1.798098 0.000000 4.287286 2.792105 2.202757 4.249417 2.900463 3.433236 2.847886 1.106723 5.155043 4.835132 5.290037 6.386900 7.362808 8.716592 7.181031 9.737644 8.386443 9.595352 3.087844 4.772139 3.907894 2.333352 2.916143 4.279213 3.210618 2.660561 3.856975 1.788936 1.785649 0.000000 6.087493 3.503921 4.223620 2.203542 4.222317 5.143164 4.542958 5.685360 1.106417 2.815345 7.193164 8.250372 8.131653 9.197309 7.225075 9.447416 7.536201 8.681181 3.990585 2.465722 3.824921 5.044303 5.841747 4.774546 5.330340 5.174092 3.823255 5.881624 6.365144 6.191626 0.000000 6.219283 2.930332 3.005750 2.211645 3.931149 5.171302 3.086701 4.530046 1.105628 2.805302 7.482487 8.581363 8.704416 9.924077 7.840563 10.341687 8.358138 9.625700 2.642381 3.092509 3.812732 4.454132 5.662397 5.132167 3.690386 3.929100 2.357203 4.921911 4.993354 5.159138 1.785573 0.000000 5.074448 2.795673 3.433960 2.210791 3.101928 4.346335 3.327251 4.911325 1.105716 3.522940 6.379883 7.283491 7.214447 8.414017 6.222358 8.735826 6.645912 7.937944 3.628317 2.539475 2.523497 3.696440 5.121894 4.339832 4.258871 3.704006 2.552509 5.385852 5.593450 5.184764 1.789521 1.793362 0.000000 5.393786 2.724148 3.434488 2.189705 3.865005 3.960357 4.848957 3.999289 3.516376 1.103911 6.068007 7.541075 8.021935 9.077331 7.735007 9.785957 8.551161 9.548889 3.088183 2.491667 4.415876 4.701852 3.947909 3.470557 5.484273 5.486627 4.990789 3.445450 4.803703 4.662134 3.813617 3.830915 4.371113 0.000000 6.290132 3.466024 4.190954 2.193538 4.596108 4.990996 5.255732 5.216447 2.781032 1.105902 7.083853 8.440330 8.628490 9.630801 8.100780 10.108801 8.659287 9.661101 3.659473 2.478463 4.756581 5.524033 5.302303 4.383482 5.908562 6.015053 5.013760 4.920020 5.930288 5.924349 2.586381 3.113091 3.806270 1.797602 0.000000 6.359877 2.859594 2.951509 2.210384 4.294401 4.959975 4.079438 3.886136 2.841942 1.106151 7.308003 8.698532 9.115278 10.270270 8.613185 10.901429 9.352350 10.482385 2.131171 3.090394 4.726952 4.955504 5.031624 4.710754 4.508531 4.984453 4.048947 3.662784 4.399028 4.787169 3.214297 2.642423 3.851483 1.789617 1.781734 0.000000 2.115581 5.117794 6.063364 5.935241 4.105900 2.709767 6.867045 5.709813 7.147337 6.681035 1.113509 2.185866 3.516418 4.482105 4.259857 5.777798 5.602868 6.253489 6.903810 5.394662 4.582307 4.236657 2.512338 3.082433 7.723243 6.390296 7.383914 5.510677 6.683409 5.001099 7.757010 7.880602 6.972397 6.116533 7.363547 7.415377 0.000000 2.124177 5.071967 6.331501 5.455012 4.092071 2.686928 7.157798 6.386172 6.569372 6.234999 1.112496 2.197973 2.764504 3.598815 3.361250 4.671154 4.485898 5.045767 7.056601 4.638104 4.230454 4.606208 3.062335 2.464008 8.145978 6.809006 7.429409 6.172051 7.459426 5.876825 6.955572 7.475296 6.397464 5.766857 6.682872 7.153077 1.804398 0.000000 3.371290 7.037540 8.067080 7.709010 5.788438 4.573839 8.619499 7.871093 8.695332 8.638652 2.155855 1.106923 2.160718 2.617150 3.464739 4.029960 4.621903 4.853724 8.970719 6.997826 5.884371 5.862769 4.743508 4.826360 9.535948 7.982646 8.997308 7.809396 8.825177 7.068989 9.196385 9.544449 8.309513 8.186738 9.187588 9.463408 2.390796 2.617922 0.000000 2.554666 6.205566 7.081413 7.044511 4.812121 3.962624 7.372189 6.948726 7.855694 8.177451 2.143582 1.107907 2.174928 3.277590 2.880449 4.497244 4.211898 4.876261 8.083246 6.486330 4.842301 4.647917 4.251793 4.546296 8.262587 6.605862 7.746193 7.121536 7.835660 6.056223 8.485967 8.619893 7.323932 7.891020 8.827542 8.893279 2.555071 3.078115 1.778937 0.000000 4.955836 8.539875 9.745213 8.900215 7.287963 6.166460 10.234036 9.806301 9.703703 9.867485 3.887866 2.752895 2.178530 1.097661 3.436084 2.176762 3.914069 3.440748 10.589040 8.006714 7.082769 7.539725 6.602770 6.128869 11.237884 9.633052 10.411115 9.754519 10.815875 9.087387 9.990478 10.679139 9.249234 9.509236 10.202291 10.812970 4.476442 3.808152 2.348610 3.512883 0.000000 2.456947 5.271651 6.371086 5.661084 3.892759 3.614009 6.456204 6.867797 6.044033 7.025054 3.033897 2.756239 2.171136 3.428353 1.094659 3.920011 2.184179 3.449193 7.259652 4.985745 3.280845 4.086489 4.527115 3.899145 7.499896 5.838176 6.427611 7.189174 7.820020 6.245978 6.486845 6.934696 5.330503 7.074821 7.457805 7.813450 4.054400 3.379727 3.820038 2.817198 4.335444 0.000000 6.483349 9.733005 11.033285 9.804149 8.510054 7.639796 11.372954 11.392894 10.310080 10.851269 5.763616 4.732731 3.455394 2.178963 3.921631 1.096238 3.438436 2.180062 11.813784 8.822803 8.004164 8.879587 8.328726 7.441789 12.436930 10.816010 11.319742 11.425479 12.425894 10.763857 10.391268 11.354742 9.759018 10.677332 10.986404 11.852334 6.598569 5.492954 4.704440 5.395206 2.502440 5.016213 0.000000 4.852342 7.044904 8.208947 6.999423 5.871734 5.784700 8.140314 8.992806 6.974889 8.355748 5.232682 4.739120 3.451550 3.912881 2.175581 3.436605 1.096465 2.179065 8.954638 6.215565 4.964640 6.221026 6.808766 5.753093 9.198247 7.631062 7.810599 9.337367 9.931698 8.505953 7.087328 7.934319 6.168698 8.588090 8.503995 9.202706 6.328196 5.213814 5.592878 4.972254 5.010529 2.514407 4.345994 0.000000 6.453393 9.122115 10.396738 9.006496 7.951146 7.498043 10.499302 11.060857 9.143974 10.203256 6.283796 5.473097 3.949249 3.444134 3.447774 2.181676 2.183908 1.096065 11.124202 8.074653 7.168955 8.360724 8.421194 7.298972 11.574879 9.991426 10.224530 11.259126 12.059704 10.532596 9.123630 10.171762 8.458393 10.287154 10.243505 11.158186 7.328779 6.053105 5.928450 5.951391 4.347161 4.356522 2.515174 2.513720 0.000000 C16H27NO 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 0 222.1772999999999 AuxInfo=1/0/N:7,8,9,10,18,16,17,14,15,12,5,11,6,3,4,13,2,1/E:(1,2,3,4)(6,7)(8,9)(14,15)/CRV:5.3,6.3,7.3,8.3,9.3,16.3/rA:45ONCCCCCCCCCCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s2;s1s5;s3;s3;s4;s4;s1;s11;s12;s13;s13;s14;s15;s16s17;s3;s4;s5;s5;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s12;s12;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.7370981 0.1459874 0.1358297 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= 13203 NPrTT= 65439 LenC2= 11335 LenP2D= 35267. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 234 RedAO= T EigKep= 1.04D-03 NBF= 234 NBsUse= 234 1.00D-06 EigRej= -1.00D+00 NBFU= 234 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 224 224 224 224 224 MxSgAt= 45 MxSgA2= 45. 1 Closed 1 0 1 -754.422933732043 -754.554506043068 -0.131572311025 -754.800767747605 -0.246261704538 -754.801368215330 -0.000600467725 -754.808516719263 -0.007148503933 -754.808696400175 -0.000179680912 -754.808716350440 -0.000019950264 -754.808719991313 -0.000003640874 -754.808879853355 -0.000159862042 -754.808880276820 -0.000000423465 -754.808880289385 -0.000000012565 -754.808880442379 -0.000000152994 -754.808880448140 -0.000000005761 -754.808880448617 -0.000000000477 -754.808880448680 -0.000000000063 -754.808880448651 0.000000000029 -754.808880449 16 7.507220509309e+02 -4.357725831947e+03 1.550491063319e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=384676192. IVT= 186112 IEndB= 186112 NGot= 402653184 MDV= 24465813 LenX= 24465813 LenY= 24410616 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 27495 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 45. Will process 46 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111111111 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= 402652496 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=384503134. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 27495 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. CalDSu: requested number of processors reduced to: 3 ShMem 1 Linda. There are 138 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 135 vectors produced by pass 0 Test12= 1.14D-14 1.00D-09 XBig12= 2.42D+02 6.31D+00. AX will form 135 AO Fock derivatives at one time. CalDSu: requested number of processors reduced to: 3 ShMem 1 Linda. 135 vectors produced by pass 1 Test12= 1.14D-14 1.00D-09 XBig12= 5.35D+01 1.50D+00. CalDSu: requested number of processors reduced to: 3 ShMem 1 Linda. 135 vectors produced by pass 2 Test12= 1.14D-14 1.00D-09 XBig12= 1.79D-01 3.97D-02. CalDSu: requested number of processors reduced to: 3 ShMem 1 Linda. 135 vectors produced by pass 3 Test12= 1.14D-14 1.00D-09 XBig12= 2.15D-05 5.16D-04. CalDSu: requested number of processors reduced to: 3 ShMem 1 Linda. 58 vectors produced by pass 4 Test12= 1.14D-14 1.00D-09 XBig12= 6.28D-09 1.08D-05. 3 vectors produced by pass 5 Test12= 1.14D-14 1.00D-09 XBig12= 3.63D-13 5.49D-08. 2 vectors produced by pass 6 Test12= 1.14D-14 1.00D-09 XBig12= 2.06D-16 1.24D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 603 with 138 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 182.42 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 216.702 -9.920 185.519 -13.843 -10.959 145.048 327.770 -17.978 318.375 -35.968 -29.351 242.657 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3253.600S 2017-11-26T05:25:34.000+01:00 -18.75484 -13.97369 -9.93988 -9.93040 -9.92553 -9.92395 -9.91221 -9.90510 -9.89765 -9.89727 -9.89647 -9.89582 -9.89579 -9.88885 -9.87833 -9.87790 -9.87626 -9.87527 -0.92415 -0.82666 -0.76716 -0.71048 -0.70466 -0.68690 -0.66263 -0.65097 -0.62191 -0.61339 -0.60557 -0.56113 -0.54229 -0.53760 -0.53398 -0.51007 -0.47594 -0.45093 -0.43889 -0.43461 -0.42049 -0.40990 -0.39608 -0.39101 -0.38839 -0.37881 -0.37432 -0.37090 -0.36331 -0.35976 -0.35066 -0.33976 -0.33709 -0.33414 -0.33032 -0.32783 -0.31849 -0.31712 -0.30484 -0.29875 -0.29734 -0.28916 -0.28675 -0.28610 -0.27749 -0.27419 -0.25933 -0.21594 -0.20862 -0.19878 -0.14667 -0.02838 -0.02671 0.05789 0.07505 0.08825 0.09261 0.09517 0.10411 0.10504 0.10918 0.11362 0.12095 0.12421 0.12470 0.13107 0.13600 0.13901 0.14155 0.14439 0.14622 0.14828 0.15237 0.16126 0.16540 0.16764 0.17320 0.17995 0.18130 0.18283 0.18506 0.19005 0.19492 0.19640 0.20100 0.20420 0.21126 0.21676 0.22288 0.22868 0.23123 0.23564 0.24414 0.24948 0.25862 0.27073 0.27192 0.28021 0.28548 0.29183 0.29573 0.30095 0.30522 0.30903 0.32424 0.32942 0.33359 0.33729 0.34267 0.34769 0.35597 0.35913 0.36234 0.36802 0.37194 0.37648 0.38191 0.39487 0.39788 0.40212 0.40748 0.41374 0.41751 0.42604 0.42837 0.43889 0.44574 0.44943 0.45774 0.46609 0.47802 0.48429 0.49508 0.50116 0.50883 0.52874 0.53795 0.54945 0.56423 0.58557 0.60264 0.62248 0.63684 0.65869 0.66001 0.67195 0.71743 0.75323 0.76257 0.80169 0.81824 0.84352 0.87541 0.89286 0.90187 0.90970 0.91717 0.93256 0.93592 0.94282 0.95625 0.96246 0.97027 0.98512 1.00167 1.01349 1.02364 1.03573 1.04565 1.04891 1.06133 1.07712 1.09519 1.09922 1.10628 1.11840 1.12352 1.13525 1.14501 1.14975 1.16824 1.17508 1.18033 1.19375 1.21436 1.22975 1.23853 1.26053 1.28056 1.29188 1.32641 1.34059 1.38542 1.42666 1.45902 1.47769 1.50639 1.76980 22.32045 22.48157 22.51328 22.54207 22.54790 22.56543 22.57166 22.62827 22.63959 22.64580 22.65422 22.66175 22.67656 22.68380 22.69094 22.78798 31.55297 41.54136 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 O 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 H H H -0.285866 -0.132091 -0.030417 -0.042568 -0.399570 -0.243147 -0.699557 -0.691601 -0.693779 -0.688802 -0.227454 -0.561523 0.467536 -0.447482 -0.382700 -0.219055 -0.226603 -0.248312 0.195418 0.198805 0.209725 0.213961 0.202563 0.186000 0.211078 0.205741 0.237128 0.226577 0.201471 0.208954 0.210131 0.208751 0.217968 0.227961 0.207465 0.201830 0.189732 0.196495 0.199518 0.228744 0.226736 0.273008 0.221839 0.220683 0.224710 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 O N C C C C C C C C C C C C C C C C -0.285866 -0.132091 0.165001 0.156237 0.024116 0.145415 -0.045610 -0.054599 -0.056928 -0.051546 0.158774 -0.133262 0.467536 -0.220746 -0.109692 0.002784 -0.005919 -0.023602 0.00000 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