Gaussian 09 GINC-KIMIK2019 CBGUSER 000266898 EM64L-G09RevD.01 3-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 160.12779999999998 0 1 AuxInfo=1/0/N:13,12,11,9,10,7,8,5,4,6,2,3,1/rA:37OCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1s2;s2;s2;s3;s4;s6;s7;s8s9;s5;s11;s12;s2;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s1;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-28738.inp" -scrdir="/scratch/" chk=000266898.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 000266898 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 16 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 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 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 (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 1 1 2 2 2 2 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 11 11 11 12 12 12 13 13 13 3 34 3 4 5 14 6 15 7 16 17 11 18 19 8 20 21 9 22 23 10 24 25 10 26 27 28 29 12 30 31 13 32 33 35 36 37 1.4431 0.973 1.5488 1.5392 1.5416 1.1202 1.5386 1.1174 1.5334 1.1098 1.1099 1.5331 1.1112 1.1069 1.5338 1.1107 1.1053 1.5357 1.1089 1.1093 1.5359 1.1086 1.109 1.5363 1.1075 1.1112 1.1079 1.1074 1.5355 1.1066 1.1072 1.5271 1.1078 1.1075 1.0957 1.0958 1.0957 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 3 3 3 4 4 5 1 1 1 2 2 6 2 2 2 7 7 16 2 2 2 11 11 18 3 3 3 8 8 20 4 4 4 9 9 22 6 6 6 10 10 24 7 7 7 10 10 26 8 8 8 9 9 28 5 5 5 12 12 30 11 11 11 13 13 32 12 12 12 35 35 36 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 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 13 13 13 34 4 5 14 5 14 14 2 6 15 6 15 15 7 16 17 16 17 17 11 18 19 18 19 19 8 20 21 20 21 21 9 22 23 22 23 23 10 24 25 24 25 25 10 26 27 26 27 27 9 28 29 28 29 29 12 30 31 30 31 31 13 32 33 32 33 33 35 36 37 36 37 37 111.5925 112.5228 109.1859 107.4139 112.4986 106.9997 107.9728 108.9397 108.6823 101.2437 114.4398 111.2596 111.3963 116.3562 108.9378 108.1069 109.1294 108.2358 105.5332 112.4839 108.8442 109.8433 109.7909 110.0661 105.5727 112.88 108.2003 111.1533 108.641 109.922 105.747 115.5969 108.1348 109.2972 108.9483 108.7242 105.6848 114.5218 109.531 108.566 109.7134 108.7341 105.3647 114.5039 108.4993 109.1588 109.3231 109.7593 105.175 113.5698 108.5398 109.7291 109.1408 110.1963 105.3203 111.3572 110.0703 109.9938 109.7052 109.7503 105.8144 111.7397 109.8256 109.8679 109.7285 109.7343 105.7708 111.628 111.6033 111.1546 107.4057 107.4262 107.3952 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 34 34 34 4 4 4 5 5 5 14 14 14 3 3 3 5 5 5 14 14 14 3 3 3 4 4 4 14 14 14 1 1 1 2 2 2 15 15 15 2 2 2 16 16 16 17 17 17 2 2 2 18 18 18 19 19 19 3 3 3 20 20 20 21 21 21 4 4 4 22 22 22 23 23 23 6 6 6 24 24 24 25 25 25 7 7 7 26 26 26 27 27 27 5 5 5 30 30 30 31 31 31 11 11 11 32 32 32 33 33 33 1 1 1 2 2 2 2 2 2 2 2 2 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 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 11 11 11 11 11 11 11 11 11 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 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 2 6 15 1 6 15 1 6 15 1 6 15 7 16 17 7 16 17 7 16 17 11 18 19 11 18 19 11 18 19 8 20 21 8 20 21 8 20 21 9 22 23 9 22 23 9 22 23 12 30 31 12 30 31 12 30 31 10 24 25 10 24 25 10 24 25 10 26 27 10 26 27 10 26 27 9 28 29 9 28 29 9 28 29 8 28 29 8 28 29 8 28 29 13 32 33 13 32 33 13 32 33 35 36 37 35 36 37 35 36 37 -56.8073 68.4873 -174.1342 172.836 50.97 -76.3886 -61.5084 176.6257 49.2671 55.3343 -66.5317 166.1097 62.4444 -61.3796 -175.5886 -61.3926 174.7833 60.5743 -179.8088 56.3671 -57.8419 163.2438 41.343 -73.7908 -71.0866 167.0126 51.8788 46.7562 -75.1446 169.7216 128.6289 8.3669 -107.3258 -109.3645 130.3735 14.6808 17.924 -102.3379 141.9694 -66.3687 171.235 56.6472 57.3565 -65.0397 -179.6276 171.7322 49.336 -65.2519 -178.5924 -56.7005 59.5111 -57.2303 64.6616 -179.1268 58.5673 -179.5408 -63.3292 67.8092 -55.9162 -170.4808 -172.1816 64.0929 -50.4716 -56.9103 179.3642 64.7997 -45.1999 -167.6094 78.2824 76.7627 -45.6468 -159.755 -168.5179 69.0726 -45.0356 -68.8349 169.5894 54.9864 54.793 -66.7827 178.6143 169.5471 47.9714 -66.6316 106.0312 -132.729 -17.5357 -132.0078 -10.7679 104.4254 -17.1284 104.1114 -140.6953 -179.9019 58.0881 -57.8551 57.9948 -64.0153 -179.9584 -57.8643 -179.8743 64.1825 60.128 -60.0782 -179.9471 -177.8062 61.9876 -57.8813 -61.9956 177.7982 57.9293 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 222 222 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 37 37 37 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= 8001 NPrTT= 39126 LenC2= 7506 LenP2D= 25038. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 178 RedAO= T EigKep= 1.65D-03 NBF= 178 NBsUse= 178 1.00D-06 EigRej= -1.00D+00 NBFU= 178 Using GEDIIS/GDIIS optimizer. local minimum Step number 10 out of a maximum of 222 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00189 0.00265 0.00307 0.00333 0.00386 0.00422 0.00465 0.00687 0.01003 0.01120 0.01894 0.02070 0.03083 0.03204 0.03257 0.03346 0.03469 0.03483 0.03613 0.04115 0.04430 0.04515 0.04584 0.04657 0.04701 0.04754 0.04802 0.04805 0.04865 0.05082 0.05342 0.05471 0.05491 0.05560 0.06676 0.06964 0.07189 0.07951 0.08324 0.08421 0.08674 0.08730 0.08782 0.08836 0.09009 0.09059 0.09296 0.09512 0.12146 0.12274 0.12428 0.12500 0.12776 0.12851 0.13779 0.15351 0.15780 0.15981 0.16004 0.16121 0.16839 0.18208 0.19030 0.21166 0.21682 0.21939 0.22049 0.23383 0.26850 0.27215 0.27907 0.28484 0.28646 0.28824 0.28885 0.29068 0.29483 0.29608 0.29799 0.30881 0.31604 0.31905 0.32481 0.32535 0.32608 0.32657 0.32693 0.32696 0.32718 0.32731 0.32797 0.32833 0.32836 0.32863 0.32870 0.32932 0.32942 0.32950 0.33220 0.33802 0.34065 0.34152 0.34177 0.37462 0.52073 RFO step: Lambda=-1.36410065D-08. 1 2 3 0.00141837 0.00000131 0.00000000 0.00000108 0.00000005 0.00000005 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 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 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 2.81853 1.87573 2.94938 2.93798 2.93523 2.11137 2.93369 2.08728 2.92327 2.09270 2.09484 2.91933 2.09369 2.09808 2.93538 2.09347 2.09605 2.93281 2.09724 2.09505 2.93323 2.09819 2.09657 2.94237 2.09404 2.09289 2.09439 2.09671 2.92268 2.09951 2.09623 2.91722 2.09573 2.09662 2.09127 2.09125 2.08945 1.88159 2.01713 1.91237 1.83704 1.97655 1.83502 1.87298 1.89217 1.92250 1.77304 2.03150 1.92233 1.90466 2.05598 1.90153 1.87797 1.90032 1.88043 1.83503 2.00857 1.88114 1.90528 1.90495 1.90383 1.85381 2.01956 1.85028 1.93535 1.86356 1.92247 1.86325 2.03143 1.87132 1.91693 1.88571 1.90151 1.84786 2.06812 1.88295 1.87735 1.88981 1.88427 1.85003 2.00399 1.87448 1.92228 1.90723 1.90728 1.84130 2.01712 1.86455 1.91530 1.90022 1.91368 1.84453 1.96626 1.91080 1.92647 1.90385 1.89767 1.85535 1.97389 1.90390 1.90338 1.91410 1.91154 1.85310 1.93732 1.93797 1.94669 1.87731 1.88094 1.88074 -1.03180 1.20938 -3.05678 2.84429 0.66628 -1.51309 -1.18069 2.92449 0.74511 0.82834 -1.34967 2.75414 1.21795 -0.95667 -2.93746 -1.00858 3.09998 1.11919 -3.04814 1.06043 -0.92036 2.93470 0.80483 -1.20153 -1.06834 3.08497 1.07861 0.94877 -1.18110 3.09572 2.36983 0.30810 -1.70781 -1.75088 2.47058 0.45467 0.43746 -1.62427 2.64300 -1.09722 3.07324 1.07320 1.07800 -1.03472 -3.03477 3.05946 0.94673 -1.05331 -3.05742 -0.93572 1.10079 -0.94045 1.18126 -3.06542 1.07804 -3.08344 -1.04694 1.18435 -0.96899 -2.95778 -3.04448 1.08536 -0.90343 -1.02770 3.10214 1.11335 -0.85135 -2.97615 1.31029 1.25372 -0.87109 -2.86783 -3.02964 1.12874 -0.86800 -1.12740 3.03879 1.04708 1.02253 -1.09446 -3.08617 3.01820 0.90121 -1.09050 1.75824 -2.42728 -0.41708 -2.41804 -0.32038 1.68982 -0.41134 1.68633 -2.58666 -3.12364 1.02453 -0.99228 1.03390 -1.10111 -3.11793 -0.98244 -3.11745 1.14892 1.04655 -1.04084 -3.13883 -3.10733 1.08846 -1.00953 -1.08024 3.11555 1.01756 -0.00001 0.00001 -0.00003 -0.00001 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00002 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00002 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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0.00019 0.00012 0.00021 0.00024 0.00018 -0.00014 -0.00004 -0.00012 -0.00016 -0.00006 -0.00014 -0.00022 -0.00012 -0.00020 -0.00005 0.00002 -0.00006 -0.00007 0.00001 -0.00008 -0.00002 0.00005 -0.00003 0.00004 -0.00002 0.00004 -0.00004 -0.00010 -0.00004 -0.00001 -0.00007 -0.00001 0.00032 0.00031 0.00029 0.00029 0.00029 0.00027 0.00027 0.00027 0.00025 0.00042 0.00041 0.00043 0.00041 0.00040 0.00042 0.00045 0.00044 0.00046 -0.00002 0.00002 -0.00009 -0.00004 -0.00004 0.00000 -0.00003 0.00003 -0.00004 0.00001 0.00001 -0.00003 0.00001 -0.00001 0.00000 0.00001 -0.00002 -0.00005 0.00000 -0.00001 -0.00003 -0.00001 -0.00002 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00002 0.00000 0.00000 -0.00002 0.00000 -0.00002 -0.00008 0.00011 -0.00001 -0.00005 0.00000 -0.00003 -0.00004 -0.00007 -0.00002 0.00000 -0.00003 0.00011 0.00001 -0.00007 0.00010 -0.00004 -0.00004 0.00003 0.00003 -0.00002 0.00006 -0.00002 -0.00002 -0.00003 0.00004 -0.00008 0.00001 0.00000 -0.00005 0.00005 0.00007 -0.00004 0.00003 0.00004 -0.00005 0.00000 0.00002 0.00000 -0.00001 -0.00003 -0.00003 0.00002 0.00005 -0.00006 -0.00004 0.00004 -0.00002 0.00000 0.00008 -0.00007 -0.00002 0.00007 -0.00001 0.00000 0.00005 -0.00010 0.00008 -0.00001 0.00002 0.00000 0.00001 -0.00002 -0.00001 -0.00001 0.00004 -0.00001 0.00002 0.00001 -0.00002 -0.00003 0.00001 0.00002 0.00002 -0.00013 -0.00023 -0.00023 -0.00048 -0.00038 -0.00046 -0.00039 -0.00029 -0.00037 -0.00047 -0.00037 -0.00045 0.00022 0.00024 0.00018 0.00013 0.00016 0.00009 0.00020 0.00023 0.00016 0.00151 0.00150 0.00143 0.00165 0.00164 0.00158 0.00159 0.00158 0.00152 0.00017 0.00027 0.00019 0.00005 0.00014 0.00006 0.00018 0.00027 0.00019 0.00036 0.00043 0.00036 0.00041 0.00047 0.00041 0.00044 0.00051 0.00044 0.00073 0.00075 0.00081 0.00078 0.00080 0.00086 0.00080 0.00082 0.00088 0.00017 0.00021 0.00018 0.00011 0.00015 0.00011 0.00019 0.00023 0.00019 -0.00045 -0.00036 -0.00046 -0.00048 -0.00039 -0.00049 -0.00048 -0.00039 -0.00049 0.00005 0.00014 0.00006 0.00002 0.00011 0.00003 0.00008 0.00016 0.00008 0.00013 0.00003 0.00008 0.00002 -0.00007 -0.00002 0.00011 0.00002 0.00007 0.00084 0.00081 0.00081 0.00079 0.00076 0.00075 0.00076 0.00073 0.00072 0.00061 0.00061 0.00062 0.00061 0.00061 0.00062 0.00065 0.00065 0.00066 2.81851 1.87575 2.94930 2.93794 2.93519 2.11137 2.93366 2.08731 2.92323 2.09271 2.09485 2.91929 2.09370 2.09807 2.93538 2.09347 2.09603 2.93276 2.09724 2.09505 2.93321 2.09819 2.09655 2.94236 2.09404 2.09290 2.09439 2.09671 2.92269 2.09951 2.09624 2.91721 2.09573 2.09661 2.09125 2.09125 2.08943 1.88151 2.01724 1.91235 1.83699 1.97656 1.83499 1.87294 1.89210 1.92248 1.77304 2.03148 1.92243 1.90466 2.05591 1.90163 1.87793 1.90028 1.88046 1.83506 2.00855 1.88121 1.90526 1.90493 1.90380 1.85385 2.01949 1.85029 1.93535 1.86351 1.92252 1.86332 2.03139 1.87135 1.91698 1.88566 1.90151 1.84788 2.06812 1.88295 1.87732 1.88978 1.88429 1.85008 2.00393 1.87444 1.92233 1.90721 1.90728 1.84138 2.01704 1.86453 1.91537 1.90021 1.91368 1.84458 1.96617 1.91088 1.92645 1.90388 1.89767 1.85536 1.97387 1.90388 1.90337 1.91414 1.91153 1.85312 1.93733 1.93794 1.94665 1.87732 1.88096 1.88077 -1.03194 1.20915 -3.05701 2.84382 0.66590 -1.51355 -1.18108 2.92419 0.74474 0.82787 -1.35004 2.75369 1.21817 -0.95643 -2.93729 -1.00845 3.10014 1.11928 -3.04794 1.06066 -0.92020 2.93621 0.80633 -1.20010 -1.06669 3.08662 1.08018 0.95036 -1.17951 3.09724 2.37000 0.30837 -1.70763 -1.75083 2.47073 0.45473 0.43763 -1.62399 2.64319 -1.09686 3.07367 1.07356 1.07841 -1.03425 -3.03436 3.05989 0.94724 -1.05287 -3.05669 -0.93497 1.10159 -0.93966 1.18206 -3.06456 1.07883 -3.08262 -1.04606 1.18452 -0.96878 -2.95761 -3.04438 1.08551 -0.90332 -1.02751 3.10237 1.11354 -0.85180 -2.97651 1.30983 1.25324 -0.87147 -2.86832 -3.03012 1.12836 -0.86849 -1.12735 3.03893 1.04714 1.02255 -1.09435 -3.08615 3.01828 0.90138 -1.09042 1.75837 -2.42724 -0.41699 -2.41802 -0.32045 1.68980 -0.41123 1.68635 -2.58659 -3.12280 1.02535 -0.99147 1.03469 -1.10035 -3.11717 -0.98168 -3.11672 1.14965 1.04716 -1.04024 -3.13821 -3.10672 1.08907 -1.00891 -1.07959 3.11620 1.01822 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000030 0.000004 0.008471 0.001418 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -6.078395e-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 1 1 2 2 2 2 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 11 11 11 12 12 12 13 13 13 3 34 3 4 5 14 6 15 7 16 17 11 18 19 8 20 21 9 22 23 10 24 25 10 26 27 28 29 12 30 31 13 32 33 35 36 37 1.4915 0.9926 1.5607 1.5547 1.5533 1.1173 1.5524 1.1045 1.5469 1.1074 1.1085 1.5448 1.1079 1.1103 1.5533 1.1078 1.1092 1.552 1.1098 1.1087 1.5522 1.1103 1.1095 1.557 1.1081 1.1075 1.1083 1.1095 1.5466 1.111 1.1093 1.5437 1.109 1.1095 1.1067 1.1066 1.1057 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 3 3 3 3 4 4 5 1 1 1 2 2 6 2 2 2 7 7 16 2 2 2 11 11 18 3 3 3 8 8 20 4 4 4 9 9 22 6 6 6 10 10 24 7 7 7 10 10 26 8 8 8 9 9 28 5 5 5 12 12 30 11 11 11 13 13 32 12 12 12 35 35 36 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 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 13 13 13 34 4 5 14 5 14 14 2 6 15 6 15 15 7 16 17 16 17 17 11 18 19 18 19 19 8 20 21 20 21 21 9 22 23 22 23 23 10 24 25 24 25 25 10 26 27 26 27 27 9 28 29 28 29 29 12 30 31 30 31 31 13 32 33 32 33 33 35 36 37 36 37 37 107.8073 115.573 109.5706 105.2544 113.2482 105.1389 107.3138 108.4133 110.1511 101.5876 116.3965 110.1412 109.1288 117.7989 108.9498 107.5996 108.8804 107.7409 105.1394 115.0828 107.7816 109.1646 109.1455 109.0815 106.2155 115.7125 106.0132 110.8875 106.7741 110.1493 106.7565 116.3924 107.219 109.8322 108.043 108.9484 105.8743 118.4943 107.8853 107.5641 108.2781 107.9607 105.9991 114.8202 107.3998 110.1387 109.2764 109.2789 105.4986 115.5724 106.8308 109.7385 108.8746 109.6457 105.684 112.6586 109.4808 110.3783 109.0827 108.7286 106.3036 113.0954 109.0852 109.0555 109.6698 109.523 106.175 111.0002 111.0373 111.5371 107.5619 107.7701 107.7587 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 34 34 34 4 4 4 5 5 5 14 14 14 3 3 3 5 5 5 14 14 14 3 3 3 4 4 4 14 14 14 1 1 1 2 2 2 15 15 15 2 2 2 16 16 16 17 17 17 2 2 2 18 18 18 19 19 19 3 3 3 20 20 20 21 21 21 4 4 4 22 22 22 23 23 23 6 6 6 24 24 24 25 25 25 7 7 7 26 26 26 27 27 27 5 5 5 30 30 30 31 31 31 11 11 11 32 32 32 33 33 1 1 1 2 2 2 2 2 2 2 2 2 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 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 11 11 11 11 11 11 11 11 11 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 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 2 6 15 1 6 15 1 6 15 1 6 15 7 16 17 7 16 17 7 16 17 11 18 19 11 18 19 11 18 19 8 20 21 8 20 21 8 20 21 9 22 23 9 22 23 9 22 23 12 30 31 12 30 31 12 30 31 10 24 25 10 24 25 10 24 25 10 26 27 10 26 27 10 26 27 9 28 29 9 28 29 9 28 29 8 28 29 8 28 29 8 28 29 13 32 33 13 32 33 13 32 33 35 36 37 35 36 37 35 36 -59.1179 69.2924 -175.1407 162.966 38.1752 -86.6937 -67.6485 167.5607 42.6918 47.4603 -77.3305 157.8006 69.7833 -54.8132 -168.3043 -57.7876 177.616 64.1248 -174.6454 60.7582 -52.7329 168.146 46.1136 -68.8427 -61.2116 176.756 61.7997 54.3606 -67.6718 177.3718 135.781 17.6528 -97.8504 -100.3179 141.5539 26.0507 25.0644 -93.0637 151.433 -62.866 176.0839 61.4896 61.7649 -59.2852 -173.8795 175.2939 54.2439 -60.3505 -175.1775 -53.6127 63.0705 -53.8836 67.6812 -175.6356 61.7669 -176.6683 -59.9851 67.8583 -55.5193 -169.4685 -174.436 62.1864 -51.7628 -58.8829 177.7395 63.7903 -48.7786 -170.5209 75.0741 71.8327 -49.9096 -164.3146 -173.5854 64.6723 -49.7327 -64.5955 174.1101 59.9931 58.5867 -62.7078 -176.8247 172.9302 51.6358 -62.4812 100.7399 -139.0726 -23.8968 -138.5437 -18.3563 96.8196 -23.568 96.6194 -148.2047 -178.9713 58.7013 -56.8534 59.2381 -63.0892 -178.644 -56.2894 -178.6168 65.8284 59.9628 -59.636 -179.8419 -178.0368 62.3644 -57.8415 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0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 160.12779999999998 AuxInfo=1/0/N:13,12,11,9,10,7,8,5,4,6,2,3,1/rA:37OCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1s2;s2;s2;s3;s4;s6;s7;s8s9;s5;s11;s12;s2;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s1;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.435614 0.000000 1.443108 1.548795 0.000000 3.811964 1.539189 2.567912 0.000000 2.908022 1.541606 2.518854 2.561567 0.000000 2.423252 2.595714 1.538560 3.029116 3.924321 0.000000 4.520940 2.610778 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11.4664 -4.3105 -751.0452 -655.1914 -209.6708 -7.3000 8.3703 -12.6086 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 160.12779999999998 AuxInfo=1/0/N:13,12,11,9,10,7,8,5,4,6,2,3,1/rA:37OCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1s2;s2;s2;s3;s4;s6;s7;s8s9;s5;s11;s12;s2;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s1;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.476107 0.000000 1.491502 1.560747 0.000000 3.882079 1.554715 2.635893 0.000000 3.013770 1.553255 2.544134 2.595401 0.000000 2.495994 2.645829 1.552440 3.061477 3.966110 0.000000 4.755732 2.655824 3.350342 1.546929 3.189824 3.718707 0.000000 3.773152 3.625166 2.629708 3.570060 4.791205 1.553334 3.600778 0.000000 4.699169 3.294372 3.248314 2.633632 3.910323 3.314285 1.551979 2.630617 0.000000 4.755455 3.766143 3.344312 3.115624 4.820848 2.668839 2.619495 1.552201 1.557037 0.000000 4.326144 2.614114 3.950413 3.167943 1.544842 5.248743 3.811559 6.103242 4.928673 5.925396 0.000000 5.256726 3.981528 5.097158 4.618790 2.572828 6.527492 4.990086 7.322018 5.988068 7.151048 1.546616 0.000000 6.633555 5.191292 6.465051 5.592181 3.955310 7.818607 5.984005 8.633781 7.168485 8.341657 2.578413 1.543727 0.000000 2.551738 1.117287 2.145197 2.138404 2.166536 2.985735 3.545256 4.245886 4.292256 4.540081 2.794847 4.210147 5.251459 0.000000 2.026428 2.200714 1.104540 3.114142 2.654165 2.180342 3.335587 2.664797 2.904762 3.271324 4.181956 5.107276 6.569535 3.050011 0.000000 4.087380 2.182133 2.842117 1.107408 3.536748 2.686047 2.174403 3.172318 2.896064 2.795567 4.154296 5.650931 6.584321 2.454296 3.497709 0.000000 4.599392 2.165233 3.547410 1.108543 2.846400 4.055146 2.160306 4.651628 3.549898 4.113974 2.833403 4.307685 5.013134 2.378935 4.076132 1.759672 0.000000 2.534653 2.165921 2.637035 3.526934 1.107935 4.171723 4.181150 5.141869 4.667162 5.458015 2.176407 2.764353 4.221001 2.518421 2.701442 4.334693 3.841055 0.000000 3.542397 2.185754 2.846992 2.851756 1.110255 4.210714 2.864945 4.695262 3.381537 4.545662 2.177297 2.826516 4.251558 3.088057 2.531153 3.856399 3.249265 1.774033 0.000000 2.424583 3.454334 2.141535 4.105044 4.660565 1.107814 4.808013 2.152522 4.305831 3.563280 5.986418 7.187880 8.516100 3.608182 2.696294 3.712938 5.048675 4.627786 4.965617 0.000000 3.080730 2.721069 2.206402 2.826369 4.234565 1.109181 3.765982 2.197752 3.695493 2.938983 5.279408 6.694207 7.841423 2.758813 3.065590 2.130771 3.657513 4.571080 4.645819 1.779341 0.000000 5.746794 3.561867 4.325939 2.154319 4.156553 4.453923 1.109809 4.191682 2.169626 2.946149 4.517833 5.701377 6.494434 4.288123 4.393036 2.465138 2.414319 5.195904 3.881938 5.560479 4.305669 0.000000 5.043501 2.936398 3.782674 2.187647 2.889044 4.493094 1.108655 4.451706 2.180636 3.553035 3.316113 4.248398 5.217351 3.874523 3.590091 3.092492 2.494875 3.911154 2.328511 5.531927 4.653192 1.770279 0.000000 3.788041 4.044388 2.827261 4.230274 4.940752 2.169099 4.066183 1.110315 2.856308 2.173285 6.374466 7.425422 8.829906 4.780911 2.460586 4.057851 5.338543 5.147369 4.684589 2.469340 3.095433 4.783643 4.724645 0.000000 4.505801 4.553209 3.542102 4.417613 5.820326 2.164223 4.513105 1.109455 3.551767 2.168476 7.096723 8.365612 9.650440 5.017980 3.691533 3.802426 5.443617 6.139393 5.788028 2.393680 2.526673 4.939139 5.443632 1.772777 0.000000 5.742090 4.319665 4.320817 3.541004 4.744256 4.363129 2.159889 3.460159 1.108118 2.188944 5.637616 6.557277 7.664327 5.334147 3.852816 3.822156 4.307431 5.530532 4.050765 5.314229 4.740032 2.398835 2.510295 3.546347 4.249941 0.000000 4.121678 3.147361 2.816258 3.021313 3.507170 3.204603 2.195172 2.663113 1.107510 2.188525 4.734558 5.633348 6.955571 4.224896 2.144466 3.453603 3.986222 4.072430 2.848432 4.055561 3.865089 3.080958 2.455688 2.503841 3.708424 1.763628 0.000000 5.682606 4.849309 4.328593 4.170440 5.817810 3.564267 3.450502 2.152645 2.183850 1.108303 6.931189 8.089841 9.283176 5.644953 4.108409 3.839806 5.124558 6.434549 5.423860 4.298761 3.884427 3.598469 4.294229 2.479023 2.399303 2.305727 2.765763 0.000000 5.158350 3.872567 3.750203 2.906687 5.091339 2.940478 2.654992 2.191726 2.194779 1.109530 5.997550 7.346676 8.403892 4.461121 3.957023 2.288336 3.744964 5.827301 4.981192 3.882895 2.777077 2.653873 3.733663 3.094701 2.516846 2.777888 3.051567 1.767553 0.000000 4.352198 2.820000 4.185103 3.455989 2.183036 5.381672 4.445359 6.441082 5.606966 6.395106 1.111010 2.179428 2.814401 2.540419 4.660240 4.256200 2.973857 2.559781 3.095637 6.031734 5.247834 5.074856 4.154641 6.820895 7.348234 6.412520 5.479576 7.458053 6.339324 0.000000 5.036106 2.905376 4.368113 2.871175 2.193282 5.480759 3.312311 6.154688 4.643863 5.706636 1.109277 2.173532 2.784948 3.188783 4.588077 3.880850 2.294949 3.100295 2.520598 6.355801 5.402199 3.804707 2.760995 6.523528 7.128850 5.231300 4.671070 6.669775 5.661096 1.776734 0.000000 4.970670 4.233208 5.123241 5.177325 2.801829 6.625476 5.673441 7.538335 6.510982 7.584133 2.177979 1.109013 2.183009 4.358902 5.128606 6.149953 4.994333 2.534322 3.173635 7.134526 6.873244 6.493379 5.013725 7.556217 8.567241 7.159152 6.012742 8.537591 7.854861 2.523649 3.087965 0.000000 5.549985 4.272153 5.245994 4.796207 2.786953 6.680751 4.823692 7.267781 5.679773 6.990568 2.177941 1.109481 2.181463 4.753621 5.029405 5.885993 4.621887 3.050566 2.584485 7.382804 6.972318 5.550529 3.924236 7.256683 8.353341 6.102066 5.256794 7.834445 7.301273 3.092892 2.536033 1.773804 0.000000 0.992591 2.623841 2.028623 3.981434 3.340899 2.733382 5.110847 4.210032 5.248787 5.183988 4.412131 5.444512 6.688420 2.262556 2.858251 4.054408 4.550755 2.913730 4.092367 2.598293 2.977446 6.011449 5.470412 4.431919 4.817079 6.334291 4.829834 6.165740 5.396477 4.188469 5.122880 5.152536 5.913372 0.000000 7.141290 5.375657 6.753452 5.463370 4.277243 8.003191 5.703045 8.692458 6.993029 8.209061 2.847297 2.198235 1.106653 5.509217 6.853394 6.450460 4.770337 4.785763 4.453991 8.805851 7.956745 6.045523 4.902869 8.955391 9.697639 7.383120 6.925974 9.107798 8.193278 3.186122 2.600308 3.109232 2.546383 7.206560 0.000000 6.698387 5.343136 6.657681 5.800415 4.286854 7.955925 6.440649 8.920805 7.687218 8.722307 2.845318 2.198698 1.106644 5.167847 6.927717 6.690812 5.130496 4.473285 4.822881 8.596877 7.867613 6.924223 5.816104 9.201670 9.882853 8.283403 7.519967 9.722368 8.691452 2.629106 3.140883 2.551989 3.108694 6.591978 1.785608 0.000000 7.372249 6.122879 7.294937 6.594760 4.771701 8.710873 6.880850 9.496834 7.980657 9.222180 3.541590 2.204281 1.105691 6.227860 7.298518 7.614524 6.071616 4.894114 4.946879 9.368829 8.811062 7.415547 6.032906 9.603709 10.539741 8.413935 7.683318 10.128887 9.357177 3.826957 3.804989 2.530014 2.530875 7.484242 1.787212 1.787075 0.000000 1.2388430 0.3901828 0.3231034 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= 175 176 176 176 176 MxSgAt= 37 MxSgA2= 37. 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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= 8001 NPrTT= 39126 LenC2= 7488 LenP2D= 24899. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 178 RedAO= T EigKep= 1.72D-03 NBF= 178 NBsUse= 178 1.00D-06 EigRej= -1.00D+00 NBFU= 178 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= 174 175 175 176 176 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 0 1 -545.735523788482 -545.839291476945 -0.103767688463 -546.120570486837 -0.281279009892 -546.121525828169 -0.000955341332 -546.124183122027 -0.002657293858 -546.124278804478 -0.000095682451 -546.124288756440 -0.000009951963 -546.124058464615 0.000230291826 -546.124059149828 -0.000000685213 -546.124059141871 0.000000007957 -546.124059211488 -0.000000069617 -546.124059212715 -0.000000001227 -546.124059212947 -0.000000000232 -546.124059212966 -0.000000000019 -546.124059212971 -0.000000000005 -546.124059213 15 5.435696710941e+02 -3.028629512226e+03 1.059248790418e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=129889738. IVT= 115812 IEndB= 115812 NGot= 939524096 MDV= 812501939 LenX= 812501939 LenY= 812469814 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= 15931 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 7.07310876e-02 3.38496743e-01 6.14769376e-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 8 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 -0.006491730 -0.020046165 -0.024338900 0.003009994 0.000855165 -0.007124183 0.000222809 -0.000441968 0.002328735 -0.003241135 0.002603261 0.010842273 -0.000250387 -0.005011267 0.001556589 0.006361039 -0.001508524 0.000181020 -0.006772218 0.007195380 -0.002369367 0.012565639 -0.001935398 0.005368957 -0.001353279 0.004211408 -0.011404757 0.009772408 0.004339837 -0.000426184 0.000106008 0.001520955 -0.005276897 -0.000776152 0.000067911 0.000142701 -0.005609711 0.000231602 -0.002473093 0.002111053 -0.000005602 -0.002698458 -0.001071647 -0.002517158 0.011010043 -0.002672919 0.001177118 0.000171798 0.001506147 0.000093009 0.000262528 -0.000124950 0.001540669 0.002376489 -0.000650507 0.001285872 -0.000275209 -0.001405006 0.001927242 -0.002821283 -0.000277520 0.001379435 0.001948589 0.000650878 -0.000321174 0.000765528 0.000376302 0.001981559 0.000795533 -0.001499363 0.000296103 -0.000639380 0.000616878 0.000164164 0.000681475 -0.001372449 0.000846647 0.000063318 0.003216950 0.005629677 0.001321499 0.000660534 -0.000944953 -0.000258277 0.000824134 -0.000072048 0.000379933 -0.000246403 -0.002519404 0.000748829 -0.001619493 0.001569525 -0.000269803 0.000863592 -0.001055229 0.000405171 0.001091192 0.001122098 -0.000171084 -0.003196804 -0.005194208 0.015094517 0.001120382 0.006318403 0.002799192 -0.000285287 -0.004945801 0.004828964 -0.006158977 0.000161858 -0.003526806 0.024338900 0.004841688 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -546.133426161334 -546.133459034103 -0.000032872769 -546.133339579619 0.000119454484 -546.133339542112 0.000000037507 -546.133340197622 -0.000000655509 -546.133340239893 -0.000000042271 -546.133340254960 -0.000000015067 -546.133340255036 -0.000000000076 -546.133340255009 0.000000000028 -546.133340255 9 5.430857973766e+02 -3.003872332361e+03 1.047166977321e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=129889738. IVT= 115812 IEndB= 115812 NGot= 939524096 MDV= 812501939 LenX= 812501939 LenY= 812469814 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= 15931 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 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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 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 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 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 C 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 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|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 1.13239 0.85942 0.94771 0.91502 1.32612 1.01412 1.08698 0.52662 0.31617 0.31664 1.17438 0.81403 0.72411 0.58955 0.86025 0.86911 0.87258 0.04752 0.07860 0.02531 1.17451 0.81396 0.74252 0.56903 0.87840 0.69890 0.94136 0.01398 0.05290 0.21262 1.17429 0.81419 0.72002 0.66216 0.91745 0.85602 0.88437 0.15277 0.06691 0.18993 1.17429 0.81417 0.72111 0.64459 0.85677 0.92579 0.87699 0.06743 0.19262 0.14639 1.17430 0.81415 0.72348 0.64621 0.85949 0.90667 0.89329 0.07495 0.16764 0.16380 1.17431 0.81423 0.72402 0.62721 0.88517 0.88292 0.88100 0.15915 0.16692 0.11526 1.17433 0.81424 0.72520 0.62381 0.88673 0.85379 0.90217 0.17932 0.07663 0.19638 1.17431 0.81423 0.72358 0.62746 0.85311 0.91646 0.87988 0.07108 0.17077 0.16490 1.17432 0.81425 0.72407 0.62923 0.88184 0.86282 0.90310 0.11207 0.10392 0.15984 1.17431 0.81422 0.72378 0.61702 0.86198 0.90993 0.88006 0.04767 0.19571 0.15004 1.17431 0.81427 0.72407 0.61004 0.85412 0.91174 0.88306 0.04676 0.18700 0.14929 1.17426 0.81436 0.72482 0.68474 0.88353 0.90988 0.90525 0.16832 0.22298 0.21158 0.51455 0.31103 0.52103 0.27125 0.51702 0.28488 0.51517 0.28164 0.51086 0.26414 0.51468 0.29023 0.51026 0.27432 0.51501 0.29438 0.51467 0.28904 0.51524 0.27783 0.51353 0.28435 0.51481 0.28412 0.51610 0.28145 0.51624 0.28393 0.51574 0.29071 0.51428 0.29286 0.51347 0.29948 0.51555 0.28894 0.51401 0.28786 0.51414 0.29088 0.49153 0.19275 0.51098 0.28035 0.51103 0.27935 0.51140 0.27273 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 O 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 -0.441179 -0.055434 -0.098194 -0.438113 -0.420152 -0.423977 -0.430196 -0.432610 -0.395792 -0.365467 -0.374723 -0.354659 -0.699722 0.174425 0.207720 0.198104 0.203195 0.225004 0.195091 0.215426 0.190603 0.196293 0.206926 0.202120 0.201065 0.202449 0.199830 0.193545 0.192866 0.187045 0.195514 0.198129 0.194980 0.315724 0.208665 0.209626 0.215873 0.00000 1.39082343e-01 4.73310455e-01 5.92044053e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.3535 1.2030 1.5048 1.9588 -83.0266 -87.1083 -83.1274 1.4796 0.8437 -5.8376 1.3942 -2.6875 1.2934 1.4796 0.8437 -5.8376 27.4435 -1.9525 -3.5388 0.7666 -5.8765 -3.5052 5.8526 -4.8313 16.6241 -2.3123 -3652.7773 -998.4828 -320.3297 -5.7795 9.7425 -3.2571 -53.7856 -8.8228 -0.0638 -768.4790 -654.4636 -215.6967 -6.5602 3.4231 -4.2619 0 -546.1333403 8.869E-9 6.672E-6 1.0365202,-1.998111,0.9615907,1.1000152,0.6272342,-4.3401039 C01 [X(C12H24O1)] 0.1390823 0.4733105 0.5920441 @ -0.000004386 0.000006799 -0.000017073 0.000017283 -0.000001127 -0.000013657 -0.000020088 0.000014959 0.000002241 -0.000000112 -0.000008952 0.000000581 0.000013253 -0.000000421 -0.000015433 -0.000002126 -0.000001084 0.000014849 -0.000002667 -0.000014805 0.000010191 0.000000881 0.000000103 -0.000011034 -0.000008312 -0.000002473 -0.000004585 0.000004170 -0.000000698 0.000012408 0.000006700 0.000000488 0.000013799 -0.000003588 -0.000005077 -0.000009533 -0.000003612 0.000012419 0.000003121 0.000000941 -0.000007760 -0.000003770 0.000004198 -0.000001203 -0.000011035 0.000005726 0.000004051 0.000001573 -0.000005391 -0.000005729 0.000001096 -0.000012403 -0.000001393 0.000002686 -0.000000921 0.000003177 0.000006217 0.000003024 -0.000000741 -0.000011521 -0.000005255 -0.000002012 -0.000006604 0.000007238 -0.000002211 0.000006082 0.000003208 0.000004975 0.000003923 -0.000005201 0.000004357 -0.000002450 -0.000006037 -0.000003202 -0.000000377 -0.000000528 0.000006665 0.000012347 0.000002622 -0.000005518 0.000000070 -0.000000567 -0.000003567 -0.000003647 -0.000001125 0.000001216 0.000001439 0.000001067 -0.000003553 0.000000052 -0.000001000 0.000002558 0.000001315 0.000000537 0.000003412 -0.000000496 0.000001873 0.000005629 0.000004731 0.000001724 0.000002024 0.000005034 -0.000001037 -0.000002635 0.000000931 0.000003348 0.000001017 0.000002477 0.000006561 0.000000314 0.000004052 160.12779999999998 AuxInfo=1/0/N:13,12,11,9,10,7,8,5,4,6,2,3,1/rA:37OCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1s2;s2;s2;s3;s4;s6;s7;s8s9;s5;s11;s12;s2;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s1;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2019 CBGUSER 000266898 EM64L-G09RevD.01 3-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 105 C1[X(C12H24O)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 160.12779999999998 0 1 AuxInfo=1/0/N:13,12,11,9,10,7,8,5,4,6,2,3,1/rA:37OCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1s2;s2;s2;s3;s4;s6;s7;s8s9;s5;s11;s12;s2;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s1;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-29415.inp" -scrdir="/scratch/" chk=000266898-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000266898 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 16 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 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 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 (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| 0.000066 0.000016 0.009423 0.003567 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.214971e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 867.4862161572 178 408 178 52 52 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 37 37 37 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 0 160.12779999999998 AuxInfo=1/0/N:13,12,11,9,10,7,8,5,4,6,2,3,1/rA:37OCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1s2;s2;s2;s3;s4;s6;s7;s8s9;s5;s11;s12;s2;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s1;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.476107 0.000000 1.491502 1.560747 0.000000 3.882079 1.554715 2.635892 0.000000 3.013770 1.553255 2.544134 2.595402 0.000000 2.495994 2.645829 1.552440 3.061478 3.966111 0.000000 4.755732 2.655823 3.350342 1.546929 3.189824 3.718707 0.000000 3.773152 3.625166 2.629708 3.570060 4.791206 1.553334 3.600778 0.000000 4.699168 3.294371 3.248314 2.633632 3.910323 3.314286 1.551979 2.630618 0.000000 4.755454 3.766142 3.344312 3.115624 4.820848 2.668839 2.619495 1.552201 1.557037 0.000000 4.326144 2.614114 3.950413 3.167944 1.544842 5.248744 3.811559 6.103242 4.928673 5.925396 0.000000 5.256726 3.981528 5.097158 4.618791 2.572828 6.527492 4.990086 7.322018 5.988068 7.151048 1.546616 0.000000 6.633555 5.191293 6.465051 5.592182 3.955309 7.818607 5.984005 8.633781 7.168485 8.341657 2.578413 1.543727 0.000000 2.551738 1.117287 2.145197 2.138404 2.166536 2.985736 3.545256 4.245887 4.292256 4.540081 2.794847 4.210147 5.251459 0.000000 2.026427 2.200714 1.104540 3.114142 2.654166 2.180342 3.335587 2.664797 2.904762 3.271324 4.181957 5.107276 6.569535 3.050012 0.000000 4.087380 2.182133 2.842117 1.107408 3.536748 2.686047 2.174403 3.172319 2.896065 2.795567 4.154296 5.650931 6.584320 2.454296 3.497709 0.000000 4.599392 2.165233 3.547409 1.108543 2.846400 4.055146 2.160306 4.651628 3.549898 4.113973 2.833404 4.307685 5.013134 2.378935 4.076132 1.759672 0.000000 2.534653 2.165921 2.637035 3.526935 1.107935 4.171724 4.181150 5.141869 4.667162 5.458015 2.176406 2.764353 4.221001 2.518421 2.701443 4.334693 3.841055 0.000000 3.542397 2.185754 2.846991 2.851756 1.110254 4.210715 2.864945 4.695262 3.381537 4.545662 2.177297 2.826516 4.251558 3.088057 2.531154 3.856399 3.249265 1.774032 0.000000 2.424582 3.454334 2.141536 4.105044 4.660565 1.107814 4.808013 2.152521 4.305831 3.563280 5.986418 7.187880 8.516100 3.608182 2.696294 3.712938 5.048675 4.627786 4.965617 0.000000 3.080730 2.721069 2.206402 2.826369 4.234565 1.109181 3.765982 2.197752 3.695493 2.938984 5.279408 6.694207 7.841423 2.758813 3.065589 2.130772 3.657513 4.571080 4.645819 1.779340 0.000000 5.746794 3.561868 4.325939 2.154320 4.156553 4.453923 1.109809 4.191683 2.169626 2.946150 4.517833 5.701377 6.494434 4.288124 4.393036 2.465139 2.414319 5.195904 3.881938 5.560479 4.305669 0.000000 5.043501 2.936398 3.782674 2.187647 2.889044 4.493094 1.108655 4.451706 2.180636 3.553034 3.316113 4.248398 5.217351 3.874523 3.590091 3.092492 2.494875 3.911154 2.328512 5.531927 4.653192 1.770278 0.000000 3.788040 4.044387 2.827261 4.230274 4.940752 2.169099 4.066183 1.110315 2.856308 2.173285 6.374466 7.425422 8.829905 4.780911 2.460586 4.057851 5.338542 5.147369 4.684589 2.469339 3.095433 4.783643 4.724645 0.000000 4.505801 4.553209 3.542102 4.417613 5.820326 2.164223 4.513105 1.109455 3.551768 2.168477 7.096723 8.365612 9.650441 5.017980 3.691532 3.802426 5.443617 6.139393 5.788028 2.393680 2.526673 4.939140 5.443632 1.772777 0.000000 5.742090 4.319665 4.320817 3.541005 4.744257 4.363130 2.159890 3.460160 1.108119 2.188944 5.637617 6.557278 7.664327 5.334148 3.852816 3.822156 4.307431 5.530533 4.050766 5.314230 4.740033 2.398835 2.510296 3.546347 4.249941 0.000000 4.121678 3.147361 2.816258 3.021313 3.507170 3.204604 2.195172 2.663113 1.107509 2.188525 4.734558 5.633348 6.955571 4.224896 2.144466 3.453603 3.986222 4.072430 2.848432 4.055562 3.865089 3.080958 2.455689 2.503841 3.708424 1.763628 0.000000 5.682606 4.849309 4.328593 4.170441 5.817810 3.564267 3.450503 2.152645 2.183851 1.108303 6.931190 8.089842 9.283177 5.644953 4.108409 3.839807 5.124558 6.434549 5.423861 4.298761 3.884427 3.598469 4.294230 2.479023 2.399303 2.305728 2.765763 0.000000 5.158350 3.872567 3.750202 2.906687 5.091339 2.940478 2.654991 2.191726 2.194779 1.109530 5.997550 7.346676 8.403892 4.461122 3.957022 2.288337 3.744964 5.827301 4.981192 3.882894 2.777077 2.653873 3.733663 3.094701 2.516846 2.777888 3.051567 1.767553 0.000000 4.352198 2.820001 4.185103 3.455989 2.183037 5.381673 4.445359 6.441082 5.606967 6.395106 1.111011 2.179428 2.814401 2.540419 4.660241 4.256200 2.973857 2.559782 3.095637 6.031734 5.247834 5.074856 4.154642 6.820895 7.348234 6.412521 5.479577 7.458053 6.339324 0.000000 5.036106 2.905376 4.368113 2.871176 2.193281 5.480760 3.312311 6.154688 4.643863 5.706636 1.109277 2.173532 2.784948 3.188784 4.588077 3.880850 2.294949 3.100294 2.520598 6.355801 5.402199 3.804707 2.760995 6.523528 7.128850 5.231301 4.671070 6.669775 5.661096 1.776734 0.000000 4.970669 4.233208 5.123241 5.177325 2.801829 6.625475 5.673441 7.538334 6.510981 7.584133 2.177978 1.109013 2.183008 4.358901 5.128606 6.149953 4.994332 2.534321 3.173634 7.134526 6.873243 6.493379 5.013724 7.556216 8.567241 7.159152 6.012742 8.537590 7.854860 2.523648 3.087965 0.000000 5.549985 4.272154 5.245993 4.796207 2.786952 6.680752 4.823692 7.267781 5.679773 6.990569 2.177940 1.109481 2.181463 4.753621 5.029405 5.885993 4.621888 3.050565 2.584485 7.382804 6.972318 5.550529 3.924237 7.256683 8.353342 6.102067 5.256794 7.834446 7.301273 3.092893 2.536033 1.773804 0.000000 0.992592 2.623841 2.028623 3.981434 3.340900 2.733382 5.110847 4.210031 5.248787 5.183988 4.412131 5.444513 6.688420 2.262556 2.858251 4.054408 4.550755 2.913731 4.092367 2.598292 2.977445 6.011449 5.470412 4.431918 4.817078 6.334291 4.829834 6.165740 5.396477 4.188470 5.122880 5.152536 5.913373 0.000000 7.141290 5.375657 6.753452 5.463370 4.277243 8.003191 5.703045 8.692457 6.993028 8.209061 2.847297 2.198234 1.106653 5.509217 6.853394 6.450459 4.770337 4.785763 4.453990 8.805850 7.956745 6.045522 4.902868 8.955390 9.697639 7.383120 6.925974 9.107798 8.193277 3.186122 2.600308 3.109232 2.546383 7.206560 0.000000 6.698387 5.343137 6.657681 5.800416 4.286855 7.955925 6.440649 8.920805 7.687218 8.722307 2.845319 2.198698 1.106644 5.167847 6.927718 6.690812 5.130496 4.473285 4.822881 8.596877 7.867613 6.924223 5.816104 9.201670 9.882854 8.283404 7.519967 9.722368 8.691452 2.629106 3.140883 2.551989 3.108694 6.591979 1.785608 0.000000 7.372249 6.122879 7.294936 6.594760 4.771701 8.710873 6.880851 9.496834 7.980657 9.222180 3.541590 2.204281 1.105691 6.227860 7.298519 7.614524 6.071617 4.894113 4.946879 9.368829 8.811062 7.415547 6.032906 9.603708 10.539741 8.413935 7.683319 10.128888 9.357177 3.826957 3.804989 2.530014 2.530875 7.484243 1.787212 1.787075 0.000000 C12H24O 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 0 160.12779999999998 AuxInfo=1/0/N:13,12,11,9,10,7,8,5,4,6,2,3,1/rA:37OCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1s2;s2;s2;s3;s4;s6;s7;s8s9;s5;s11;s12;s2;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s1;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.2388431 0.3901827 0.3231034 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= 8001 NPrTT= 39126 LenC2= 7488 LenP2D= 24899. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 178 RedAO= T EigKep= 1.72D-03 NBF= 178 NBsUse= 178 1.00D-06 EigRej= -1.00D+00 NBFU= 178 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= 176 176 176 176 176 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 0 1 -545.764412555071 -545.864088435258 -0.099675880187 -546.128768681193 -0.264680245935 -546.129633187342 -0.000864506149 -546.133304503919 -0.003671316577 -546.133420524373 -0.000116020455 -546.133430908309 -0.000010383935 -546.133345805578 0.000085102730 -546.133346208447 -0.000000402869 -546.133346198191 0.000000010257 -546.133346263445 -0.000000065254 -546.133346265390 -0.000000001945 -546.133346265509 -0.000000000119 -546.133346265507 0.000000000002 -546.133346266 14 5.430857721267e+02 -3.003872294667e+03 1.047166960118e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=129890042. IVT= 116116 IEndB= 116116 NGot= 939524096 MDV= 812501635 LenX= 812501635 LenY= 812469510 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= 15931 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= 37. Will process 38 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111 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= 939523544 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=129784589. 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= 15931 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 114 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 111 vectors produced by pass 0 Test12= 6.55D-15 1.00D-09 XBig12= 1.10D+02 1.67D+00. AX will form 111 AO Fock derivatives at one time. 111 vectors produced by pass 1 Test12= 6.55D-15 1.00D-09 XBig12= 5.91D+00 3.96D-01. 111 vectors produced by pass 2 Test12= 6.55D-15 1.00D-09 XBig12= 1.45D-02 9.00D-03. 111 vectors produced by pass 3 Test12= 6.55D-15 1.00D-09 XBig12= 2.06D-06 9.64D-05. 40 vectors produced by pass 4 Test12= 6.55D-15 1.00D-09 XBig12= 6.81D-11 8.67D-07. 3 vectors produced by pass 5 Test12= 6.55D-15 1.00D-09 XBig12= 2.69D-15 4.15D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 487 with 114 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 130.03 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 152.040 0.447 127.299 1.221 1.762 110.749 199.948 2.870 205.455 0.706 1.466 198.350 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2064.300S Sat Mar 3 08:43:16 2018 -18.74521 -9.93702 -9.89699 -9.89026 -9.88710 -9.88692 -9.88643 -9.88584 -9.88576 -9.88413 -9.88209 -9.87793 -9.87640 -0.91097 -0.74175 -0.71523 -0.69210 -0.68576 -0.64160 -0.60372 -0.60060 -0.55263 -0.52637 -0.51294 -0.50046 -0.48065 -0.43335 -0.42056 -0.40466 -0.39736 -0.38704 -0.38102 -0.36925 -0.36712 -0.35525 -0.35009 -0.33657 -0.32949 -0.32095 -0.31578 -0.29878 -0.29281 -0.29097 -0.28460 -0.27658 -0.27348 -0.27205 -0.26749 -0.25824 -0.25192 -0.24744 -0.20529 0.05032 0.07379 0.07625 0.08777 0.09789 0.10231 0.11050 0.11681 0.12150 0.12805 0.13027 0.13803 0.14239 0.14699 0.15193 0.16086 0.16095 0.16951 0.17711 0.17994 0.18339 0.18725 0.19057 0.19331 0.19886 0.20047 0.20952 0.21200 0.22535 0.23106 0.23799 0.24059 0.25230 0.26048 0.26806 0.27902 0.28407 0.29220 0.30552 0.31118 0.31615 0.32061 0.32532 0.32597 0.33744 0.34190 0.35775 0.35997 0.37465 0.38779 0.39042 0.40581 0.41320 0.41853 0.43371 0.43575 0.45168 0.46425 0.47869 0.48767 0.49495 0.51041 0.51217 0.52005 0.53589 0.55911 0.56847 0.58953 0.59375 0.63075 0.65919 0.70545 0.74857 0.75294 0.78319 0.82185 0.86456 0.87876 0.88643 0.92072 0.93845 0.94735 0.96371 0.98582 0.99685 1.00887 1.02976 1.04396 1.05109 1.06941 1.07325 1.08930 1.09263 1.11893 1.12509 1.13004 1.13409 1.14459 1.16363 1.17693 1.18835 1.21135 1.24144 1.25935 1.28484 1.30518 1.33012 1.36400 1.39741 1.47718 1.49639 1.57797 1.73400 22.46428 22.52903 22.55438 22.57189 22.62425 22.65032 22.66469 22.67787 22.68297 22.70100 22.70765 22.71023 41.53967 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 O 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 -0.441173 -0.055441 -0.098209 -0.438134 -0.420170 -0.423989 -0.430152 -0.432556 -0.395815 -0.365476 -0.374718 -0.354672 -0.699711 0.174431 0.207724 0.198107 0.203198 0.225009 0.195095 0.215434 0.190599 0.196283 0.206922 0.202105 0.201054 0.202454 0.199832 0.193545 0.192866 0.187046 0.195517 0.198131 0.194983 0.315720 0.208663 0.209624 0.215872 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 O C C C C C C C C C C C C -0.125453 0.118990 0.109514 -0.036829 -0.000066 -0.017956 -0.026947 -0.029397 0.006471 0.020935 0.007846 0.038443 -0.065551 0.00000 -1.47239410e-01 -4.68598448e-01 5.93805513e-01 1.52039668e+02 4.47131724e-01 1.27298702e+02 1.22102706e+00 1.76200050e+00 1.10749324e+02 -20.6273 -7.6623 0.0003 0.0005 0.0008 11.7117 39.2984 54.5478 73.3306 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 36.4877 53.7627 72.8148 102.4859 125.3338 141.5015 180.5823 208.0605 224.7176 233.2995 265.3464 286.8999 293.0130 310.9815 348.5024 384.6770 404.0334 429.9258 450.9190 477.6617 512.6747 589.2511 722.9229 732.0183 749.7600 772.5407 809.2608 823.0965 842.9809 875.5381 894.0238 903.7808 928.5619 947.4798 977.7888 997.9726 1010.8854 1020.3007 1049.8848 1055.9647 1079.0652 1092.4690 1102.4758 1122.9807 1132.4112 1135.8486 1161.9990 1176.2840 1201.4703 1203.1546 1226.1146 1242.6566 1260.4665 1264.9843 1272.2500 1280.2699 1290.6848 1296.5686 1313.6410 1323.7360 1334.3981 1341.1512 1342.7978 1351.4900 1356.1944 1358.0214 1363.4763 1369.0040 1374.2919 1388.6590 1459.1563 1461.6278 1464.7307 1465.7650 1469.8676 1472.8051 1474.9364 1476.4274 1482.6003 1488.5404 1497.2223 2897.3242 2950.0493 2956.7551 2960.7749 2962.8971 2966.5981 2968.8914 2970.4502 2971.7995 2974.3764 2985.5400 2992.4184 3006.3648 3013.3498 3017.3279 3021.1619 3024.4108 3030.1381 3032.2275 3037.7089 3043.5103 3066.5090 3069.5167 3531.0657 3.2850 1.8616 2.4060 3.0177 2.9996 2.3063 2.8722 2.8083 1.2391 2.1215 2.3568 2.4609 1.0974 3.2261 2.4869 2.7469 2.5498 2.0766 2.1183 2.4947 2.3173 2.2983 1.4082 1.2899 1.8134 1.6089 1.6292 2.0929 1.8315 2.0007 1.8939 1.9690 2.0858 1.7479 2.1906 1.9940 2.1066 2.2719 2.1196 1.5690 2.1856 2.0871 2.1135 1.6061 1.6347 1.9712 2.1267 1.4167 1.2613 1.4187 1.3239 1.2503 1.2036 1.3186 1.2446 1.1803 1.0691 1.1815 1.3495 1.3675 1.3476 1.4122 1.4367 1.5038 1.4039 1.4312 1.3341 1.3229 1.3557 1.2189 1.0763 1.0781 1.0929 1.0711 1.0777 1.0758 1.0861 1.0428 1.0696 1.0891 1.0782 1.0809 1.0594 1.0603 1.0612 1.0609 1.0632 1.0586 1.0385 1.0623 1.0638 1.0646 1.0951 1.0982 1.0964 1.1005 1.1004 1.0967 1.0970 1.0980 1.1012 1.0933 1.1007 1.0992 1.0657 0.0026 0.0032 0.0075 0.0187 0.0278 0.0272 0.0552 0.0716 0.0369 0.0680 0.0978 0.1193 0.0555 0.1838 0.1780 0.2395 0.2452 0.2262 0.2538 0.3354 0.3589 0.4702 0.4336 0.4072 0.6006 0.5658 0.6286 0.8354 0.7668 0.9036 0.8919 0.9476 1.0596 0.9245 1.2340 1.1700 1.2683 1.3934 1.3765 1.0308 1.4994 1.4676 1.5135 1.1933 1.2351 1.4984 1.6918 1.1549 1.0728 1.2100 1.1726 1.1376 1.1267 1.2432 1.1869 1.1399 1.0494 1.1703 1.3721 1.4118 1.4137 1.4966 1.5263 1.6183 1.5214 1.5551 1.4613 1.4607 1.5086 1.3849 1.3501 1.3570 1.3815 1.3559 1.3719 1.3750 1.3921 1.3393 1.3852 1.4218 1.4240 5.3460 5.4321 5.4614 5.4810 5.4874 5.5127 5.4978 5.3986 5.5276 5.5450 5.5910 5.7778 5.8483 5.8656 5.9029 5.9178 5.9103 5.9346 5.9481 5.9868 5.9666 6.0981 6.1019 7.8291 0.0113 0.1375 0.1080 0.4532 1.1763 0.5385 0.5661 0.4956 0.1848 1.0202 3.3152 0.7416 114.0184 3.7527 8.9222 19.7437 2.6116 0.1226 3.9837 5.0007 0.8686 2.0752 0.9685 18.2519 7.5184 1.2345 0.7819 10.6559 13.9969 4.5607 6.1735 0.9125 38.7948 15.8666 5.1470 7.2691 24.6452 9.3150 0.9339 3.5894 0.8590 17.9462 3.7186 0.7489 0.2265 4.0364 0.1307 21.3723 0.5751 3.6281 2.0431 1.3153 0.9983 3.2618 1.4715 8.3734 0.6727 0.7710 2.4393 0.3891 0.8003 1.4628 1.0191 0.8410 1.9020 3.1509 9.3389 0.9838 8.5716 11.9614 2.3149 0.5684 15.1690 0.4023 13.4801 6.8632 6.7065 12.3364 1.5452 23.5622 23.5862 35.7122 6.6447 36.8181 8.0300 14.1092 26.0717 80.0597 31.5176 8.2969 50.0321 36.5541 2.4579 33.3604 60.5929 4.7203 48.7973 73.9626 83.5004 24.1714 50.2327 96.3643 90.6732 54.1433 3.3941 8 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 -0.09 0.07 0.05 -0.02 0.09 0.04 -0.03 0.05 0.02 0.02 0.09 0.06 -0.02 0.10 0.03 -0.05 -0.02 -0.04 0.11 0.05 0.08 0.03 -0.07 -0.07 0.15 0.00 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