Gaussian 09 GINC-KIMIK2070 CBGUSER 000129819 EM64L-G09RevD.01 5-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 240.16939999999988 0 1 AuxInfo=1/0/N:19,18,10,9,12,13,14,15,8,17,6,4,7,11,5,16,3,1,2/CRV:1.3,5.3,6.3,10.3,16.3,17.1/rA:41OOO1CCCCCCCCC3C3CCC3C3CC3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;;s5s6;s4s6;s4;s6s9;s1s5;s7;s11s12;s1;s2s14;s2s3;s16;s17;s17;s4;s5;s6;s7;s8;s8;s9;s9;s10;s10;s11;s12;s13;s14;s14;s15;s15;s18;s18;s18;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-353.inp" -scrdir="/scratch/" chk=000129819.chk nprocshared=4 mem=3GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-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=-1,14=-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=-1,14=-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 000129819 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 16 16 16 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 15.9949146 15.9949146 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 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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 (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 1 1 2 2 3 4 4 4 4 5 5 5 6 6 6 6 7 7 8 8 9 9 9 10 10 11 11 12 12 13 14 14 14 15 15 16 17 17 18 18 18 19 19 11 14 15 16 16 5 8 9 20 7 11 21 7 8 10 22 12 23 24 25 10 26 27 28 29 13 30 13 31 32 15 33 34 35 36 17 18 19 37 38 39 40 41 1.4212 1.4212 1.4224 1.3649 1.2229 1.5508 1.5298 1.5414 1.0921 1.5541 1.5393 1.0948 1.5445 1.5313 1.5402 1.0924 1.494 1.0957 1.0958 1.0933 1.5375 1.0945 1.096 1.096 1.0945 1.4916 1.0963 1.3351 1.0807 1.0809 1.5165 1.0927 1.096 1.0963 1.0957 1.4894 1.4981 1.3412 1.095 1.0949 1.0954 1.0856 1.0848 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A83 11 15 5 5 5 8 8 9 4 4 4 7 7 11 7 7 7 8 8 10 5 5 5 6 6 12 4 4 4 6 6 24 4 4 4 10 10 26 6 6 6 9 9 28 1 1 1 5 5 13 7 7 13 11 11 12 1 1 1 15 15 33 2 2 2 14 14 35 2 2 3 16 16 18 17 17 17 37 37 38 17 17 40 1 2 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 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 14 16 8 9 20 9 20 20 7 11 21 11 21 21 8 10 22 10 22 22 6 12 23 12 23 23 6 24 25 24 25 25 10 26 27 26 27 27 9 28 29 28 29 29 5 13 30 13 30 30 13 31 31 12 32 32 15 33 34 33 34 34 14 35 36 35 36 36 3 17 17 18 19 19 37 38 39 38 39 39 40 41 41 111.5451 116.0429 103.4878 108.2129 114.0114 101.0551 115.5952 113.2416 102.0975 114.2276 111.1317 106.4093 108.4372 113.6084 103.1431 108.1278 114.3428 101.1226 115.204 113.5831 103.0802 104.0787 111.9931 114.9938 112.2737 109.9589 93.4461 113.0446 113.9061 113.0043 114.0741 108.8351 102.9933 112.7538 110.7874 112.1483 110.0424 108.082 102.927 110.8463 112.6836 110.0862 112.1103 108.1508 109.5777 109.672 109.7433 104.5195 112.9771 110.2166 112.4259 123.5449 124.0242 112.546 123.5514 123.8951 109.0366 111.8593 109.7678 107.8932 109.4654 108.7756 109.051 108.6418 109.9821 109.5866 110.0117 109.5445 125.5299 109.9119 124.5582 120.3224 117.3205 122.3571 110.5524 110.5465 111.945 108.6947 107.4781 107.4884 120.8247 122.6754 116.4999 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 14 14 14 11 11 11 16 16 16 15 15 8 8 8 9 9 9 20 20 20 5 5 5 9 9 9 20 20 20 5 5 5 8 8 8 20 20 20 4 4 4 11 11 11 21 21 21 4 4 4 7 7 7 21 21 21 8 8 8 10 10 10 22 22 22 7 7 7 10 10 10 22 22 22 7 7 7 8 8 8 22 22 22 5 5 6 6 23 23 4 4 4 26 26 26 27 27 27 1 1 5 5 30 30 7 7 31 31 1 1 1 33 33 33 34 34 34 2 2 3 3 16 16 16 19 19 19 16 16 18 18 1 1 1 1 1 1 2 2 2 2 2 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 12 12 12 12 14 14 14 14 14 14 14 14 14 16 16 16 16 17 17 17 17 17 17 17 17 17 17 11 11 11 14 14 14 15 15 15 16 16 5 5 5 5 5 5 5 5 5 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 7 7 7 7 7 7 7 7 7 11 11 11 11 11 11 11 11 11 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 13 13 13 13 15 15 15 15 15 15 15 15 15 17 17 17 17 18 18 18 18 18 18 19 19 19 19 5 13 30 15 33 34 14 35 36 3 17 7 11 21 7 11 21 7 11 21 6 24 25 6 24 25 6 24 25 10 26 27 10 26 27 10 26 27 6 12 23 6 12 23 6 12 23 1 13 30 1 13 30 1 13 30 5 12 23 5 12 23 5 12 23 4 24 25 4 24 25 4 24 25 9 28 29 9 28 29 9 28 29 13 31 13 31 13 31 6 28 29 6 28 29 6 28 29 12 32 12 32 12 32 11 32 11 32 2 35 36 2 35 36 2 35 36 18 19 18 19 37 38 39 37 38 39 40 41 40 41 65.8113 179.9992 -58.788 179.0297 -61.7204 59.1227 179.9969 -60.6106 59.2798 -0.0003 -179.9442 34.9893 -79.421 150.432 -71.6599 173.9298 43.7828 161.3735 46.9632 -83.1838 -54.788 -171.6007 63.4866 57.1964 -59.6163 175.471 179.8398 63.027 -61.8856 72.0269 -49.0603 -170.3402 -36.3018 -157.389 81.3311 -160.5626 78.3502 -42.9298 0.0345 -120.3285 120.9322 120.0758 -0.2873 -119.0266 -117.3593 122.2776 3.5383 -129.6854 112.851 -6.9865 118.4696 1.006 -118.8314 -0.7738 -118.2374 121.9251 -34.9526 77.6198 -155.6588 71.5997 -175.828 -49.1065 -160.7986 -48.2262 78.4952 54.5816 171.4282 -63.5536 -57.2285 59.6181 -175.3636 179.8718 -63.2816 61.7367 -71.7436 170.582 49.2198 36.2075 -81.4669 157.1709 160.2197 42.5452 -78.8169 -0.6549 -179.8663 -112.6386 68.15 119.4668 -59.7447 0.0367 118.246 -121.3174 121.5355 -120.2552 0.1814 -118.1199 0.0893 120.526 -118.8961 62.0745 -1.4973 179.4733 120.1767 -58.8527 1.3959 -179.5786 -179.3971 -0.3715 59.1211 -59.6831 179.82 -62.5666 178.6292 58.1323 179.2148 60.4106 -60.0863 -0.052 179.9474 -179.9966 0.0027 -60.1318 60.2722 -179.9253 119.8688 -119.7272 0.0753 179.995 -0.0004 -0.0056 179.999 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 246 246 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 41 41 41 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= 12561 NPrTT= 63300 LenC2= 11031 LenP2D= 35242. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 234 RedAO= T EigKep= 9.55D-04 NBF= 234 NBsUse= 234 1.00D-06 EigRej= -1.00D+00 NBFU= 234 Using GEDIIS/GDIIS optimizer. local minimum Step number 12 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00267 0.00287 0.00366 0.00629 0.00775 0.00854 0.01017 0.01098 0.01433 0.01451 0.01508 0.01730 0.01945 0.02197 0.02238 0.02563 0.02852 0.02886 0.02950 0.03020 0.03785 0.04101 0.04378 0.04465 0.04632 0.04806 0.05118 0.05179 0.05325 0.05411 0.05442 0.05512 0.05573 0.05683 0.05769 0.05908 0.06041 0.06098 0.06296 0.06620 0.06767 0.06829 0.07173 0.07224 0.07334 0.07621 0.07733 0.08122 0.09093 0.09994 0.10364 0.10994 0.11195 0.11631 0.13346 0.13630 0.14054 0.15471 0.15927 0.16000 0.16002 0.16013 0.16018 0.16052 0.16709 0.18974 0.21762 0.21892 0.22336 0.22640 0.23776 0.23998 0.24792 0.25002 0.25019 0.25148 0.25330 0.26317 0.26460 0.27981 0.28491 0.28958 0.29746 0.30797 0.31020 0.32530 0.32800 0.33264 0.33916 0.34078 0.34112 0.34135 0.34148 0.34154 0.34170 0.34191 0.34207 0.34243 0.34268 0.34302 0.34343 0.34450 0.34501 0.34552 0.34606 0.34863 0.35342 0.35441 0.35906 0.36033 0.39291 0.42234 0.43297 0.50686 0.54396 0.57424 0.91858 RFO step: Lambda= 0.00000000D+00. 1 2 0.00078518 0.00000066 0.00000029 0.00000001 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 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 A83 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 2.80351 2.76764 2.81110 2.64500 2.37541 2.94323 2.94503 2.94667 2.08612 2.99707 2.95647 2.08955 2.96633 2.93974 2.94586 2.08387 2.86523 2.09317 2.08768 2.08610 2.97802 2.08882 2.08880 2.08859 2.08845 2.85976 2.10982 2.56619 2.07127 2.06725 2.86934 2.09947 2.10534 2.08613 2.08934 2.83719 2.86198 2.57311 2.08746 2.08823 2.08477 2.06987 2.07018 1.96242 2.01875 1.78137 1.89004 1.98527 1.77123 2.02536 1.98740 1.79570 2.01123 1.95360 1.85241 1.95527 1.89258 1.78225 1.87730 1.98431 1.77131 2.03017 1.99386 1.79592 1.81198 1.98190 2.01618 1.91618 1.93709 1.64673 1.97152 1.98649 1.96974 1.97782 1.90296 1.80112 1.95126 1.93244 1.96410 1.93913 1.87660 1.79863 1.93199 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0.00004 -0.00001 -0.00003 -0.00001 0.00001 -0.00001 0.00001 -0.00002 -0.00003 -0.00002 0.00003 0.00008 0.00004 0.00002 0.00007 0.00003 0.00004 0.00010 0.00005 -0.00005 -0.00005 -0.00006 -0.00006 -0.00006 -0.00007 -0.00007 -0.00007 -0.00007 -0.00002 -0.00005 -0.00003 -0.00003 -0.00005 -0.00004 -0.00002 -0.00004 -0.00003 0.00002 -0.00001 -0.00003 0.00002 -0.00001 -0.00003 -0.00001 -0.00003 -0.00005 0.00000 -0.00002 0.00000 -0.00002 -0.00003 -0.00002 0.00000 -0.00001 0.00000 -0.00007 0.00000 -0.00004 0.00002 -0.00004 0.00002 0.00001 0.00001 0.00001 0.00003 0.00002 0.00003 0.00004 0.00004 0.00005 0.00002 0.00008 0.00002 0.00008 0.00004 0.00010 0.00003 -0.00004 -0.00004 -0.00010 -0.00001 0.00009 0.00004 -0.00002 0.00008 0.00003 -0.00002 0.00008 0.00004 0.00004 0.00005 0.00001 0.00003 0.00013 0.00014 0.00013 0.00012 0.00013 0.00011 -0.00010 0.00011 -0.00008 0.00012 0.00004 0.00001 0.00004 0.00004 -0.00004 0.00000 0.00000 0.00003 0.00000 -0.00003 -0.00003 -0.00001 0.00005 -0.00001 -0.00002 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0.00020 0.00016 -0.00004 -0.00004 -0.00009 -0.00001 -0.00001 -0.00006 0.00001 0.00000 -0.00004 0.00002 -0.00002 0.00002 0.00001 -0.00003 0.00001 -0.00003 -0.00007 -0.00003 -0.00005 -0.00010 -0.00008 -0.00005 -0.00010 -0.00008 -0.00004 -0.00009 -0.00007 0.00004 0.00010 0.00004 0.00002 0.00008 0.00003 0.00011 0.00017 0.00012 -0.00017 -0.00009 -0.00017 -0.00017 -0.00010 -0.00018 -0.00019 -0.00012 -0.00020 -0.00002 -0.00003 -0.00004 -0.00001 -0.00002 -0.00002 -0.00002 -0.00003 -0.00003 -0.00001 0.00000 -0.00001 0.00001 0.00002 0.00001 -0.00005 -0.00004 -0.00005 -0.00004 -0.00008 -0.00006 -0.00005 -0.00009 -0.00007 0.00000 -0.00003 -0.00001 -0.00004 -0.00003 -0.00002 -0.00001 0.00000 0.00001 0.00007 0.00011 0.00009 0.00013 0.00017 0.00015 0.00015 0.00019 0.00018 0.00009 0.00017 0.00008 0.00015 0.00015 0.00022 -0.00002 -0.00010 -0.00003 -0.00011 -0.00006 0.00004 -0.00002 -0.00008 0.00002 -0.00004 -0.00008 0.00002 -0.00004 -0.00009 -0.00011 -0.00013 -0.00015 0.00020 0.00023 0.00020 0.00022 0.00025 0.00023 -0.00005 0.00009 -0.00007 0.00007 2.80356 2.76765 2.81114 2.64503 2.37537 2.94324 2.94502 2.94670 2.08612 2.99703 2.95645 2.08954 2.96639 2.93973 2.94583 2.08387 2.86522 2.09317 2.08768 2.08610 2.97802 2.08882 2.08880 2.08859 2.08846 2.85977 2.10980 2.56619 2.07127 2.06725 2.86936 2.09946 2.10534 2.08613 2.08934 2.83719 2.86199 2.57312 2.08745 2.08823 2.08478 2.06987 2.07018 1.96242 2.01871 1.78138 1.89003 1.98529 1.77119 2.02538 1.98738 1.79571 2.01121 1.95354 1.85242 1.95525 1.89266 1.78224 1.87729 1.98427 1.77133 2.03020 1.99388 1.79592 1.81200 1.98192 2.01612 1.91618 1.93713 1.64674 1.97152 1.98649 1.96977 1.97782 1.90294 1.80112 1.95130 1.93237 1.96412 1.93913 1.87661 1.79862 1.93202 1.95337 1.93928 1.96442 1.87689 1.97219 1.88988 1.87936 1.83257 1.94114 1.94913 1.97148 2.13465 2.17706 1.95624 2.12185 2.20504 1.88858 1.94481 1.92008 1.91533 1.90575 1.88912 1.87550 1.90517 1.89596 1.93990 1.94816 1.89824 2.13786 1.93754 2.20779 2.07412 2.04450 2.16455 1.93522 1.93687 1.93292 1.85745 1.90138 1.89793 2.11902 2.10227 2.06190 1.36522 -2.89568 -0.78551 -3.03296 -0.92574 1.16954 3.13432 -1.04331 1.02409 -0.02379 3.11905 0.63000 -1.37754 2.73233 -1.22985 3.04579 0.87248 2.82518 0.81764 -1.35567 -0.97714 -3.02070 1.08020 0.97364 -1.06992 3.03097 3.13743 1.09387 -1.08842 1.25651 -0.85854 -2.95058 -0.61039 -2.72544 1.46571 -2.79972 1.36842 -0.72361 -0.02209 -2.12971 2.04791 2.09726 -0.01036 -2.11593 -2.12325 2.05232 -0.05325 -2.24115 1.98589 -0.12502 2.06734 0.01119 -2.09972 -0.03636 -2.09251 2.07976 -0.59380 1.36769 -2.70924 1.26248 -3.05921 -0.85296 -2.79495 -0.83345 1.37280 0.95868 3.00369 -1.10574 -0.97880 1.06620 -3.04323 3.12951 -1.10867 1.06509 -1.24128 2.96720 0.87366 0.62266 -1.45205 2.73760 2.82174 0.74703 -1.34650 0.00585 -3.13827 -1.94625 1.19281 2.14136 -1.00277 -0.00649 2.06316 -2.11391 2.09983 -2.11370 -0.00758 -2.07790 -0.00825 2.09787 -2.11938 1.01181 -0.00816 3.12303 2.09748 -1.05451 0.00141 -3.12918 -3.13757 0.01502 1.34846 -0.73503 -2.85769 -0.77699 -2.86048 1.30004 -2.84500 1.35469 -0.76797 -0.01722 3.12815 3.12568 -0.01213 -1.00368 1.05678 -3.11666 2.13386 -2.08887 0.02087 3.13778 -0.00153 0.00018 -3.13913 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000033 0.000003 0.005574 0.000785 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.275037e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 1 1 2 2 3 4 4 4 4 5 5 5 6 6 6 6 7 7 8 8 9 9 9 10 10 11 11 12 12 13 14 14 14 15 15 16 17 17 18 18 18 19 19 11 14 15 16 16 5 8 9 20 7 11 21 7 8 10 22 12 23 24 25 10 26 27 28 29 13 30 13 31 32 15 33 34 35 36 17 18 19 37 38 39 40 41 1.4836 1.4646 1.4876 1.3997 1.257 1.5575 1.5584 1.5593 1.1039 1.586 1.5645 1.1057 1.5697 1.5556 1.5589 1.1027 1.5162 1.1077 1.1048 1.1039 1.5759 1.1054 1.1053 1.1052 1.1052 1.5133 1.1165 1.358 1.0961 1.0939 1.5184 1.111 1.1141 1.1039 1.1056 1.5014 1.5145 1.3616 1.1046 1.105 1.1032 1.0953 1.0955 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 A83 11 15 5 5 5 8 8 9 4 4 4 7 7 11 7 7 7 8 8 10 5 5 5 6 6 12 4 4 4 6 6 24 4 4 4 10 10 26 6 6 6 9 9 28 1 1 1 5 5 13 7 7 13 11 11 12 1 1 1 15 15 33 2 2 2 14 14 35 2 2 3 16 16 18 17 17 17 37 37 38 17 17 40 1 2 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 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 14 16 8 9 20 9 20 20 7 11 21 11 21 21 8 10 22 10 22 22 6 12 23 12 23 23 6 24 25 24 25 25 10 26 27 26 27 27 9 28 29 28 29 29 5 13 30 13 30 30 13 31 31 12 32 32 15 33 34 33 34 34 14 35 36 35 36 36 3 17 17 18 19 19 37 38 39 38 39 39 40 41 41 112.4386 115.666 102.0648 108.291 113.7476 101.4838 116.0446 113.8698 102.8859 115.2349 111.9329 106.1355 112.0288 108.4366 102.1154 107.5617 113.6926 101.4888 116.3203 114.2397 102.8984 103.8188 113.5546 115.5188 109.7891 110.9873 94.3509 112.9598 113.8177 112.8576 113.3209 109.0316 103.1964 111.7991 110.7208 112.5346 111.104 107.5214 103.0537 110.695 111.9208 111.1114 112.5529 107.5392 112.9974 108.2861 107.6815 104.9987 111.2168 111.674 112.9584 122.3058 124.7357 112.0843 121.5723 126.3403 108.2087 111.4274 110.0129 109.7402 109.1913 108.2381 107.4595 109.1611 108.6294 111.1505 111.6179 108.7595 122.4892 111.0151 126.4956 118.8376 117.1403 124.0217 110.8781 110.9753 110.7485 106.4234 108.9421 108.7442 121.4125 120.4491 118.1383 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 14 14 14 11 11 11 16 16 16 15 15 8 8 8 9 9 9 20 20 20 5 5 5 9 9 9 20 20 20 5 5 5 8 8 8 20 20 20 4 4 4 11 11 11 21 21 21 4 4 4 7 7 7 21 21 21 8 8 8 10 10 10 22 22 22 7 7 7 10 10 10 22 22 22 7 7 7 8 8 8 22 22 22 5 5 6 6 23 23 4 4 4 26 26 26 27 27 27 1 1 5 5 30 30 7 7 31 31 1 1 1 33 33 33 34 34 34 2 2 3 3 16 16 16 19 19 19 16 16 18 1 1 1 1 1 1 2 2 2 2 2 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 12 12 12 12 14 14 14 14 14 14 14 14 14 16 16 16 16 17 17 17 17 17 17 17 17 17 11 11 11 14 14 14 15 15 15 16 16 5 5 5 5 5 5 5 5 5 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 7 7 7 7 7 7 7 7 7 11 11 11 11 11 11 11 11 11 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 13 13 13 13 15 15 15 15 15 15 15 15 15 17 17 17 17 18 18 18 18 18 18 19 19 19 5 13 30 15 33 34 14 35 36 3 17 7 11 21 7 11 21 7 11 21 6 24 25 6 24 25 6 24 25 10 26 27 10 26 27 10 26 27 6 12 23 6 12 23 6 12 23 1 13 30 1 13 30 1 13 30 5 12 23 5 12 23 5 12 23 4 24 25 4 24 25 4 24 25 9 28 29 9 28 29 9 28 29 13 31 13 31 13 31 6 28 29 6 28 29 6 28 29 12 32 12 32 12 32 11 32 11 32 2 35 36 2 35 36 2 35 36 18 19 18 19 37 38 39 37 38 39 40 41 40 78.2346 -165.8945 -44.9909 -173.7818 -53.0475 67.0022 179.6659 -59.6892 58.7626 -1.3746 178.6991 36.0986 -78.9249 156.5562 -70.4646 174.512 49.993 161.8703 46.8469 -77.672 -55.987 -173.0722 61.8897 55.7848 -61.3003 173.6615 179.7631 62.678 -62.3602 71.9952 -49.1852 -169.0509 -34.97 -156.1504 83.9839 -160.4096 78.41 -41.4558 -1.2679 -122.029 117.3343 120.1627 -0.5985 -121.2352 -121.6596 117.5792 -3.0575 -128.3989 113.7881 -7.1535 118.4598 0.6467 -120.2949 -2.0724 -119.8854 119.173 -34.0213 78.3647 -155.2258 72.335 -175.279 -48.8695 -160.1377 -47.7517 78.6578 54.9291 172.0986 -63.3538 -56.0818 61.0877 -174.3647 179.311 -63.5195 61.0281 -71.1174 170.0123 50.0604 35.6787 -83.1916 156.8565 161.6738 42.8035 -77.1484 0.3378 -179.808 -111.5104 68.3438 122.6907 -57.455 -0.3759 118.2042 -121.123 120.3044 -121.1155 -0.4427 -119.0637 -0.4835 120.1893 -121.437 57.9632 -0.4719 178.9283 120.1684 -60.4315 0.0823 -179.2833 -179.7679 0.8666 77.2644 -42.1163 -163.7329 -44.5139 -163.8946 74.4888 -163.0019 77.6174 -43.9992 -0.9813 179.2365 179.096 -0.6862 -57.5179 60.5361 -178.5833 122.2482 -119.6978 1.1828 179.7841 -0.0931 0.0143 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 240.16939999999988 AuxInfo=1/0/N:19,18,10,9,12,13,14,15,8,17,6,4,7,11,5,16,3,1,2/CRV:1.3,5.3,6.3,10.3,16.3,17.1/rA:41OOO1CCCCCCCCC3C3CCC3C3CC3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;;s5s6;s4s6;s4;s6s9;s1s5;s7;s11s12;s1;s2s14;s2s3;s16;s17;s17;s4;s5;s6;s7;s8;s8;s9;s9;s10;s10;s11;s12;s13;s14;s14;s15;s15;s18;s18;s18;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.780897 0.000000 4.767902 2.301864 0.000000 3.639281 5.612971 7.756973 0.000000 2.419789 4.430553 6.671770 1.550833 0.000000 4.685038 6.745002 9.027077 2.228664 2.426313 0.000000 3.455920 5.425314 7.710609 2.414629 1.554076 1.544481 0.000000 4.476552 6.794434 8.974746 1.529817 2.419118 1.531331 2.409559 0.000000 4.761704 6.220800 8.378019 1.541356 2.505013 2.407481 2.934982 2.370743 0.000000 5.355073 6.953051 9.213616 2.409462 2.945827 1.540243 2.497617 2.372199 1.537545 0.000000 1.421169 4.101981 6.167478 2.594979 1.539337 3.484065 2.477159 3.140857 3.911532 4.362090 0.000000 3.326533 5.605696 7.773789 3.412839 2.403484 2.562680 1.493995 3.092190 4.299353 3.870235 2.352527 0.000000 2.381555 4.948826 6.978510 3.488856 2.397025 3.444740 2.352926 3.438800 4.702535 4.679844 1.491600 1.335071 0.000000 1.421232 2.393989 4.206445 3.725489 2.885485 5.298470 4.270471 4.906617 4.695104 5.642232 2.350128 4.507366 3.662341 0.000000 2.392821 1.422422 2.714861 5.192268 4.247723 6.671296 5.505739 6.398793 6.015917 6.949294 3.678923 5.647987 4.770656 1.516481 0.000000 4.054278 1.364911 1.222933 6.967271 5.781377 8.059826 6.703895 8.156408 7.509756 8.229006 5.419624 6.823518 6.163319 3.661679 2.364541 0.000000 4.855182 2.337918 2.404188 7.574513 6.279742 8.341540 6.930419 8.698673 7.931201 8.445050 6.116913 7.081164 6.648428 4.715246 3.661517 1.489364 0.000000 4.632846 2.710549 3.732447 6.947268 5.592287 7.386591 5.978120 7.966184 7.156974 7.453886 5.672964 6.215087 6.041824 4.748828 4.127265 2.591374 1.498052 0.000000 6.134043 3.567758 2.804700 8.908985 7.620655 9.659963 8.240242 10.039489 9.231718 9.738380 7.426326 8.350625 7.911620 5.961524 4.772102 2.418801 1.341191 2.488684 0.000000 3.703490 5.614321 7.590340 1.092073 2.230704 3.271221 3.400559 2.230798 2.212888 3.385245 2.820446 4.203484 3.971574 3.476273 4.942628 6.945751 7.739688 7.310123 9.052969 0.000000 2.476930 3.751897 6.015634 2.197264 1.094831 3.136896 2.165647 3.346544 2.630459 3.221397 2.217678 3.148143 3.161158 2.632168 3.781855 5.063863 5.473116 4.758561 6.805421 2.740057 0.000000 5.509175 7.635546 9.920486 3.269464 3.410826 1.092427 2.229296 2.227808 3.385268 2.216324 4.274118 2.815043 3.892281 6.263581 7.615640 8.926295 9.126994 8.095372 10.425379 4.263609 4.136547 0.000000 3.876373 5.340713 7.624638 3.187002 2.211591 2.206555 1.095713 3.366586 3.290041 2.678862 3.228784 2.133112 3.079912 4.647268 5.692023 6.524639 6.524143 5.403603 7.790787 4.186599 2.311653 2.724825 0.000000 5.483575 7.743269 9.892808 2.203048 3.418204 2.203902 3.408674 1.095764 2.616114 2.617651 4.166562 4.124444 4.495940 5.775171 7.280680 9.105939 9.675512 8.948379 11.015572 2.644501 4.249147 2.641456 4.273218 0.000000 4.282644 6.859477 8.969135 2.211642 2.716224 2.215020 2.709844 1.093345 3.383496 3.385431 2.868616 2.829361 2.927561 4.888535 6.370130 8.210273 8.827578 8.176575 10.159568 2.649098 3.783627 2.646692 3.785777 1.780357 0.000000 4.680858 5.648150 7.747407 2.208759 2.690678 3.184170 3.297416 3.342071 1.094478 2.197904 4.136608 4.713686 5.056805 4.431932 5.577317 6.862423 7.214445 6.451160 8.476339 2.712110 2.348893 4.177939 3.372919 3.698746 4.276675 0.000000 5.625200 7.068607 9.138542 2.185455 3.468261 3.141384 3.939123 2.790213 1.096040 2.172658 4.745395 5.236498 5.589992 5.410268 6.737888 8.343400 8.838620 8.131604 10.124092 2.475248 3.633762 3.986123 4.349613 2.600192 3.811092 1.773087 0.000000 6.370735 8.020405 10.266316 3.144564 3.950974 2.185174 3.461480 2.793507 2.173175 1.095986 5.298713 4.712431 5.562299 6.622178 7.963660 9.298586 9.520657 8.519004 10.807313 3.988227 4.284117 2.478841 3.672443 2.604254 3.815094 2.924301 2.289574 0.000000 5.576938 6.832811 9.086369 3.184207 3.303666 2.206954 2.684341 3.342469 2.197483 1.094542 4.776316 4.099740 5.021410 5.887018 7.047358 8.027718 8.058241 6.945922 9.304217 4.174929 3.288364 2.717935 2.398963 3.700172 4.277480 2.362148 2.924982 1.773867 0.000000 2.067435 4.724569 6.608712 2.639017 2.211117 3.873699 3.237716 3.080610 4.137033 4.760496 1.096323 3.087018 2.134713 2.598176 3.988980 6.019703 6.893462 6.600699 8.180762 2.501857 2.980568 4.647838 4.134508 3.954112 2.619965 4.505284 4.769820 5.569650 5.366180 0.000000 4.280292 6.449945 8.568646 4.357262 3.449011 3.059467 2.276869 3.783832 5.116643 4.420200 3.387617 1.080653 2.136536 5.530858 6.592085 7.593734 7.721361 6.769782 8.937017 5.193293 4.138978 2.919669 2.648437 4.708086 3.464114 5.572298 6.025935 5.140886 4.562833 4.059474 0.000000 2.839834 5.333549 7.151519 4.469593 3.441172 4.409098 3.388070 4.313542 5.752387 5.719817 2.274909 2.135448 1.080858 4.178939 5.107217 6.434218 6.955518 6.469569 8.146390 4.832116 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10.901637 2.685784 4.315322 2.689841 4.295189 0.000000 4.337569 6.914403 9.049407 2.244291 2.705194 2.235698 2.716583 1.103915 3.432243 3.427555 2.861381 2.852809 2.934165 4.990449 6.460288 8.294654 8.905541 8.200921 10.257032 2.696119 3.793671 2.681843 3.797863 1.798464 0.000000 4.812330 5.457305 7.745185 2.221125 2.702013 3.231602 3.319147 3.384029 1.105357 2.245090 4.177733 4.755250 5.112340 4.839515 5.866449 6.644625 6.651971 5.515879 7.927922 2.737811 2.414522 4.241212 3.371609 3.766084 4.317056 0.000000 5.764664 6.859829 9.136246 2.207463 3.493916 3.209547 3.990753 2.860240 1.105344 2.227023 4.806427 5.320158 5.677271 5.742459 6.986470 8.126412 8.290983 7.239657 9.584936 2.503936 3.699686 4.081567 4.368520 2.695294 3.892318 1.783052 0.000000 6.545465 8.040490 10.368923 3.205631 4.003893 2.206669 3.496826 2.850225 2.227034 1.105232 5.375969 4.775428 5.643045 7.015559 8.266632 9.286879 9.303631 8.094311 10.579415 4.067341 4.425539 2.514972 3.659593 2.678686 3.878746 2.990299 2.371993 0.000000 5.752368 6.915508 9.200217 3.240025 3.356933 2.222122 2.701719 3.384369 2.245170 1.105161 4.845957 4.134848 5.085961 6.333596 7.380210 8.053764 7.904662 6.619622 9.130471 4.247598 3.449585 2.735022 2.365447 3.760427 4.315312 2.423399 2.985443 1.783007 0.000000 2.110349 4.785370 6.705095 2.662449 2.226750 3.927679 3.287676 3.091525 4.178653 4.819991 1.116466 3.147575 2.187383 2.568971 4.023040 6.137217 7.033441 6.695189 8.349574 2.519294 2.936363 4.705053 4.215287 3.960852 2.613233 4.537140 4.814425 5.640028 5.433188 0.000000 4.370937 6.841864 8.751308 4.435978 3.498275 3.100799 2.297088 3.842018 5.180754 4.464130 3.437133 1.096069 2.177527 5.721431 6.726900 7.965824 8.335030 7.615200 9.537751 5.284162 4.202423 2.947586 2.672176 4.771539 3.509744 5.615465 6.117387 5.193598 4.579384 4.143352 0.000000 2.823213 5.695337 7.303375 4.544280 3.489087 4.493884 3.454500 4.372241 5.835811 5.811876 2.284816 2.191204 1.093940 4.131349 5.077802 6.817335 7.623305 7.345104 8.817966 4.902886 4.161764 4.800144 4.157965 5.372596 3.643212 6.180962 6.701794 6.665310 6.153390 2.689400 2.630852 0.000000 2.137315 2.542885 4.598082 3.399777 2.851086 5.245904 4.377271 4.740480 4.262755 5.405746 2.679991 4.846417 4.131872 1.110990 2.163179 3.894457 4.744015 4.517086 6.050872 3.020010 2.419409 6.276526 4.794859 5.519559 4.847682 3.935250 4.869538 6.350441 5.703597 2.795417 5.923493 4.745404 0.000000 2.122031 3.377834 4.841625 4.261385 3.735871 6.008781 5.142139 5.240966 5.504346 6.535666 2.769979 5.126399 4.024580 1.114100 2.158447 4.559784 5.764110 5.883722 6.964733 3.722562 3.734456 6.919896 5.781030 6.013851 4.968015 5.442242 6.049440 7.432253 6.984511 2.428098 6.139880 4.252198 1.802850 0.000000 2.551098 2.123567 2.706119 6.031431 4.937939 7.330717 6.032329 7.042115 7.031352 7.841527 4.005500 5.822227 4.791198 2.175727 1.103932 2.717294 4.092801 4.707830 5.071502 5.825432 4.543576 8.171138 6.294467 7.994868 6.804707 6.680410 7.802149 8.887005 7.953307 4.316741 6.668050 4.810408 3.078195 2.629510 0.000000 3.379052 2.118036 2.670185 5.991758 5.264717 7.724163 6.644770 7.231376 6.865938 7.974801 4.610075 6.761253 5.779794 2.182869 1.105633 2.702984 4.094451 4.731692 5.063095 5.527635 4.761408 8.694591 6.953528 8.035707 7.142374 6.426720 7.442056 8.951622 8.166315 4.666564 7.739720 5.990099 2.620986 2.420887 1.796145 0.000000 4.330938 2.672463 4.078186 5.947884 4.780918 6.611495 5.330565 7.119047 5.972178 6.442316 5.174061 5.887991 5.815173 4.458654 4.047126 2.875088 2.169411 1.104636 3.272746 6.282861 3.767407 7.427662 4.802685 8.035730 7.465937 5.138465 6.873857 7.488094 5.952992 6.064199 6.588407 6.443818 4.258083 5.566396 4.416325 4.786828 0.000000 4.880540 2.700346 4.103752 5.894759 5.101614 7.012396 5.983064 7.290938 5.744787 6.559918 5.659436 6.797372 6.649727 4.495778 4.093727 2.898017 2.170943 1.105045 3.260550 6.009283 4.003752 7.964236 5.591886 8.061075 7.768227 4.763894 6.435428 7.520523 6.177307 6.333108 7.645935 7.370682 3.966440 5.512811 4.811821 4.495925 1.769631 0.000000 6.020132 3.828435 4.619288 7.283594 6.314004 8.006337 6.872166 8.546646 7.036908 7.565778 6.857056 7.583711 7.579007 5.906181 5.314318 3.524354 2.166702 1.103212 2.669021 7.561313 5.236352 8.833632 6.248630 9.369390 9.015763 6.050834 7.808180 8.523961 6.966887 7.682593 8.263173 8.235591 5.557160 6.975555 5.767670 5.799093 1.796796 1.794910 0.000000 7.245117 4.535780 3.972506 9.256175 8.207447 10.161651 8.900521 10.560284 9.228039 9.869794 8.396695 9.367824 9.115596 6.949555 5.868032 3.465187 2.146727 2.798292 1.095326 9.372296 7.168597 11.002462 8.375468 11.432590 10.885813 8.269680 9.976873 10.865380 9.343908 9.139942 10.040149 9.560573 6.849083 7.902188 6.089183 6.087911 3.581209 3.558660 2.467348 0.000000 6.798413 4.000642 2.545638 9.355643 8.276092 10.482803 9.150465 10.663101 9.616381 10.393612 8.135241 9.413595 8.898718 6.349665 5.009110 2.631000 2.136823 3.532578 1.095493 9.315061 7.330720 11.359955 8.820969 11.570071 10.828365 8.756829 10.359247 11.435416 10.034508 8.748185 10.140897 9.177993 6.472576 7.147453 5.064674 5.041874 4.185253 4.177822 3.760689 1.879259 0.000000 0.6910914 0.1663299 0.1520227 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= 227 228 228 228 228 MxSgAt= 41 MxSgA2= 41. 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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= 12561 NPrTT= 63300 LenC2= 10973 LenP2D= 34862. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 234 RedAO= T EigKep= 1.18D-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= 227 227 227 227 227 MxSgAt= 41 MxSgA2= 41. 1 Closed 1 0 1 -846.985518916833 -847.125025112337 -0.139506195504 -847.259028147031 -0.134003034694 -846.197660409538 1.061367737493 -847.269639839880 -1.071979430342 -847.388957138927 -0.119317299047 -847.390166375850 -0.001209236923 -847.390600442234 -0.000434066384 -847.390654109547 -0.000053667313 -847.390658371348 -0.000004261802 -847.390914931505 -0.000256560157 -847.390915028600 -0.000000097095 -847.390915045300 -0.000000016699 -847.390915573417 -0.000000528117 -847.390915611768 -0.000000038352 -847.390915613328 -0.000000001559 -847.390915613445 -0.000000000117 -847.390915613489 -0.000000000045 -847.390915613 18 8.446067255403e+02 -4.904160686203e+03 1.748275450697e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=384675788. IVT= 185708 IEndB= 185708 NGot= 402653184 MDV= 24466217 LenX= 24466217 LenY= 24411020 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. 1.31987609e+00 -4.39359421e-01 3.48364198e-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 8 8 8 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 -0.027496922 0.003508014 -0.018140192 0.011446223 -0.020179083 -0.001730006 -0.025586634 0.041157068 0.013246469 -0.009511590 0.005231934 0.012861366 0.019134597 -0.000153798 0.007577448 0.011750760 -0.011594492 -0.007230861 0.003343274 -0.006334044 -0.004612421 0.001930065 0.006318996 -0.004674460 -0.003249308 0.003634958 0.009616208 0.005820962 -0.009204875 -0.002604983 0.009194107 -0.011515974 -0.000787653 0.005613417 -0.010977884 -0.003650531 -0.004191705 0.013092456 -0.010492722 -0.017025754 0.000735557 0.008318852 0.014006241 0.027216547 -0.000163579 0.005116866 -0.041805318 -0.013274641 0.006169406 -0.002394456 -0.000847146 0.002894591 -0.002526772 -0.001341638 -0.018046140 -0.005951685 -0.001701844 -0.003081671 0.006629268 0.003777224 -0.007765049 0.003688515 0.002056582 0.003560871 -0.003315914 -0.005668497 0.001174691 -0.008981612 0.000861464 0.004685976 0.000734991 0.002707659 -0.000080545 0.004124852 -0.005361942 -0.006053792 -0.000898972 0.003952811 0.001220352 0.002671585 0.006051917 0.005692372 -0.003302502 -0.000167792 -0.001289576 -0.006560211 -0.002095768 0.004665210 0.011151651 0.007703540 0.004682426 -0.005264894 -0.007895630 -0.004312004 0.007695313 -0.005211507 0.006070062 -0.006557431 0.008095796 0.002304267 0.010468675 0.006668785 -0.003501888 0.006276649 -0.001542055 -0.003099055 0.004225909 0.005818072 0.006896206 0.002361866 -0.002038154 0.006865342 0.000341985 0.003091883 -0.004811948 -0.003894103 -0.001106305 -0.002109817 -0.006573218 -0.002110191 -0.003024885 0.006720450 0.002044442 0.041805318 0.009705229 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -847.412846712886 -847.412859033437 -0.000012320551 -847.412858932798 0.000000100640 -847.412859104155 -0.000000171358 -847.412859110225 -0.000000006070 -847.412859113958 -0.000000003733 -847.412859114316 -0.000000000358 -847.412859114313 0.000000000004 -847.412859114320 -0.000000000008 -847.412859114 9 8.431765647245e+02 -4.846130933436e+03 1.720269887207e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=384675788. IVT= 185708 IEndB= 185708 NGot= 402653184 MDV= 24466217 LenX= 24466217 LenY= 24411020 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. (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 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4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 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 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 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 1.13243 0.85931 0.94652 0.92801 0.98409 1.33534 1.08133 0.23003 0.45618 0.31582 1.13241 0.85925 0.95165 0.90258 1.08215 1.08045 1.25106 0.25927 0.28361 0.46715 1.13253 0.85916 0.97571 0.85542 1.18215 1.16827 1.02543 0.35908 0.31340 0.38347 1.17438 0.81408 0.72514 0.59049 0.84929 0.87497 0.87341 0.04479 0.15098 0.10921 1.17437 0.81402 0.72317 0.59941 0.89788 0.85000 0.85901 0.14898 0.00761 0.08068 1.17440 0.81409 0.72682 0.58284 0.87459 0.84618 0.87085 0.14655 0.02020 0.11713 1.17436 0.81404 0.72507 0.60690 0.85170 0.90892 0.85250 0.03885 0.16615 0.02658 1.17432 0.81416 0.72267 0.64322 0.87638 0.88813 0.88573 0.14406 0.16369 0.20965 1.17433 0.81421 0.72361 0.63620 0.90092 0.85235 0.88964 0.19660 0.10176 0.17911 1.17433 0.81421 0.72388 0.63447 0.89831 0.88792 0.85646 0.22233 0.15123 0.11459 1.17448 0.81396 0.74567 0.59001 0.70838 0.91909 0.91430 0.01792 0.12780 0.08324 1.17450 0.81404 0.76111 0.49880 0.80682 0.87286 0.89337 0.21869 0.06684 0.16230 1.17446 0.81406 0.75938 0.49460 0.80850 0.90398 0.87380 0.18844 0.12994 0.10905 1.17438 0.81413 0.74402 0.61703 0.86138 0.94336 0.79443 0.05705 0.16237 0.09172 1.17440 0.81412 0.74944 0.61715 0.90218 0.70211 0.98668 0.06920 0.05156 0.20572 1.17464 0.81391 0.80712 0.25613 0.78574 0.92499 0.73333 0.09726 0.05919 0.17389 1.17446 0.81404 0.76456 0.36243 0.93276 0.86397 0.76700 -0.11871 -0.11238 0.21121 1.17420 0.81431 0.72480 0.72626 0.90185 0.89709 0.93131 0.17811 0.17867 0.23146 1.17446 0.81417 0.75795 0.63769 0.93686 0.95307 0.71101 0.13099 0.26974 0.24708 0.51880 0.24410 0.51536 0.23646 0.51833 0.24196 0.51621 0.25819 0.51483 0.26462 0.51512 0.24062 0.51585 0.27768 0.51619 0.25615 0.51628 0.25345 0.51597 0.27678 0.51485 0.29890 0.51487 0.24589 0.51352 0.24071 0.51184 0.28506 0.51206 0.30406 0.50777 0.24352 0.51017 0.27091 0.50573 0.24632 0.50675 0.25802 0.51039 0.27632 0.51298 0.25916 0.50734 0.23810 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 O O O 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 -0.269050 -0.269584 -0.254613 -0.206752 -0.155135 -0.173656 -0.165076 -0.522021 -0.468733 -0.477736 -0.094841 -0.269335 -0.256200 -0.259872 -0.272570 0.173816 0.340651 -0.758059 -0.633023 0.237095 0.248175 0.239708 0.225605 0.220557 0.244258 0.206476 0.227651 0.230274 0.207251 0.186249 0.239242 0.245768 0.203100 0.183877 0.248708 0.218916 0.247942 0.235222 0.213294 0.227866 0.254554 0.00000 1.22669623e+00 -4.81899457e-01 6.46527644e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 3.1180 -1.2249 1.6433 3.7313 -121.4877 -106.0401 -113.3203 9.1077 -2.6205 2.6811 -7.8717 7.5760 0.2957 9.1077 -2.6205 2.6811 50.5882 8.4094 -2.3609 -20.1813 -67.3538 0.4439 8.3459 7.2332 3.2406 -2.0878 -7721.2144 -1353.0501 -831.5174 308.0459 70.4960 36.0967 138.3082 23.3923 124.4547 -1453.7075 -1390.5951 -376.7800 57.0842 2.0155 -25.1178 0 -847.4128591 2.604E-9 8.655E-6 -5.8523817,5.6325414,0.2198403,6.7713288,-1.948262,1.9933252 C01 [X(C16H22O3)] 1.2266962 -0.4818995 0.6465276 @ -0.000009380 0.000002722 -0.000008208 0.000003354 -0.000018946 -0.000025294 0.000020482 -0.000025170 -0.000001659 0.000000737 0.000008390 0.000009529 -0.000004863 0.000013496 -0.000017936 0.000005563 0.000003148 0.000005527 -0.000011200 -0.000008984 0.000003062 -0.000001486 -0.000006187 0.000002032 -0.000005440 -0.000008007 0.000000367 0.000002708 0.000001962 0.000000395 0.000016518 -0.000009641 0.000018840 0.000013424 -0.000002096 0.000000525 -0.000016076 0.000003227 0.000000659 0.000014208 -0.000000830 0.000007063 -0.000014530 0.000018210 0.000010179 -0.000026312 0.000043306 0.000008904 0.000004971 -0.000004555 -0.000005387 0.000001988 0.000006174 -0.000006652 0.000005310 0.000007187 -0.000000400 -0.000002224 -0.000002448 0.000003494 0.000002426 -0.000006290 0.000003705 -0.000000919 0.000000506 0.000001163 -0.000001156 0.000000197 0.000001088 0.000000211 -0.000000025 0.000006876 0.000002932 0.000001242 0.000005878 -0.000001178 -0.000002634 0.000001952 -0.000001052 0.000000953 0.000002479 0.000000440 -0.000004334 0.000002192 -0.000000481 -0.000001419 -0.000000627 -0.000003126 0.000003313 0.000003327 0.000001190 0.000003430 0.000000196 0.000011063 0.000004643 0.000000048 -0.000002867 -0.000002891 0.000002812 0.000001037 -0.000000613 0.000002520 0.000009421 -0.000004061 -0.000005981 -0.000004641 -0.000000736 -0.000003901 0.000000392 -0.000001154 -0.000003327 -0.000002431 -0.000002785 -0.000001915 -0.000001591 -0.000003769 -0.000006826 -0.000003025 -0.000001790 -0.000008545 -0.000004398 -0.000002744 -0.000008152 240.16939999999988 AuxInfo=1/0/N:19,18,10,9,12,13,14,15,8,17,6,4,7,11,5,16,3,1,2/CRV:1.3,5.3,6.3,10.3,16.3,17.1/rA:41OOO1CCCCCCCCC3C3CCC3C3CC3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;;s5s6;s4s6;s4;s6s9;s1s5;s7;s11s12;s1;s2s14;s2s3;s16;s17;s17;s4;s5;s6;s7;s8;s8;s9;s9;s10;s10;s11;s12;s13;s14;s14;s15;s15;s18;s18;s18;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2080 CBGUSER 000129819 EM64L-G09RevD.01 5-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 117 C1[X(C16H22O3)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 240.16939999999988 0 1 AuxInfo=1/0/N:19,18,10,9,12,13,14,15,8,17,6,4,7,11,5,16,3,1,2/CRV:1.3,5.3,6.3,10.3,16.3,17.1/rA:41OOO1CCCCCCCCC3C3CCC3C3CC3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;;s5s6;s4s6;s4;s6s9;s1s5;s7;s11s12;s1;s2s14;s2s3;s16;s17;s17;s4;s5;s6;s7;s8;s8;s9;s9;s10;s10;s11;s12;s13;s14;s14;s15;s15;s18;s18;s18;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-13159.inp" -scrdir="/scratch/" chk=000129819-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 000129819 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 16 16 16 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 15.9949146 15.9949146 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 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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 (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| 0.000389 0.000074 0.078248 0.027033 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -6.313291e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1435.2716274257 234 544 234 71 71 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 41 41 41 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 0 240.16939999999988 AuxInfo=1/0/N:19,18,10,9,12,13,14,15,8,17,6,4,7,11,5,16,3,1,2/CRV:1.3,5.3,6.3,10.3,16.3,17.1/rA:41OOO1CCCCCCCCC3C3CCC3C3CC3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;;s5s6;s4s6;s4;s6s9;s1s5;s7;s11s12;s1;s2s14;s2s3;s16;s17;s17;s4;s5;s6;s7;s8;s8;s9;s9;s10;s10;s11;s12;s13;s14;s14;s15;s15;s18;s18;s18;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.991080 0.000000 4.846455 2.330080 0.000000 3.758387 5.527688 7.802897 0.000000 2.542082 4.493876 6.758307 1.557491 0.000000 4.831895 6.883737 9.159174 2.283993 2.467952 0.000000 3.584764 5.634291 7.841144 2.458220 1.585979 1.569717 0.000000 4.576231 6.814124 9.056573 1.558441 2.422642 1.555645 2.430856 0.000000 4.906592 6.094686 8.411475 1.559313 2.526192 2.454241 2.968853 2.414087 0.000000 5.521251 6.987914 9.312540 2.457006 2.989342 1.558881 2.524043 2.411674 1.575898 0.000000 1.483554 4.255405 6.277055 2.636495 1.564498 3.540216 2.518356 3.162348 3.966241 4.428571 0.000000 3.407867 5.927554 7.927104 3.480392 2.441919 2.610284 1.516214 3.137786 4.360569 3.922786 2.383168 0.000000 2.428978 5.274407 7.138966 3.556426 2.441977 3.504180 2.397756 3.477418 4.774478 4.751145 1.513322 1.357968 0.000000 1.464571 2.423581 4.222511 3.991608 3.186560 5.615885 4.578742 5.112022 5.063880 6.037744 2.450422 4.694399 3.742642 0.000000 2.416662 1.487570 2.733750 5.385753 4.447923 6.909265 5.720539 6.560635 6.284369 7.244343 3.764245 5.777496 4.838306 1.518392 0.000000 4.252243 1.399672 1.257015 6.900503 5.840613 8.181013 6.880442 8.191881 7.370717 8.230614 5.590601 7.125248 6.490822 3.720667 2.444498 0.000000 5.159876 2.391740 2.465592 7.339326 6.277490 8.416595 7.137369 8.653108 7.518268 8.266526 6.346398 7.560040 7.172190 4.802844 3.766700 1.501376 0.000000 4.998056 2.733970 3.786753 6.507783 5.499706 7.402315 6.214984 7.804490 6.447113 7.088042 5.912160 6.859036 6.716087 4.819799 4.217364 2.596400 1.514496 0.000000 6.428624 3.637200 2.877210 8.696571 7.628368 9.732356 8.434819 10.008854 8.829682 9.552534 7.664921 8.815858 8.430403 6.059433 4.881791 2.444032 1.361633 2.540739 0.000000 3.803299 5.426117 7.603903 1.103926 2.242595 3.337271 3.453991 2.271155 2.245717 3.447971 2.862083 4.278737 4.042403 3.669100 5.097923 6.803260 7.388937 6.711591 8.737587 0.000000 2.514199 3.682298 5.997851 2.221481 1.105741 3.250540 2.248001 3.393492 2.709713 3.356247 2.182777 3.193579 3.175230 2.929623 3.941576 4.980415 5.280496 4.429881 6.629405 2.731864 0.000000 5.646060 7.829218 10.067364 3.337839 3.456608 1.102735 2.251923 2.270968 3.450193 2.248923 4.326900 2.853358 3.941383 6.559648 7.839644 9.100636 9.310583 8.279921 10.603084 4.344153 4.255421 0.000000 4.056621 5.630396 7.802352 3.224444 2.268542 2.206406 1.107658 3.381843 3.296716 2.662702 3.307654 2.174590 3.161692 5.048501 5.986723 6.755069 6.787713 5.729472 8.025786 4.239383 2.443982 2.719145 0.000000 5.588443 7.720079 9.969137 2.234375 3.433587 2.230619 3.441300 1.104753 2.676966 2.671059 4.193410 4.176736 4.537301 5.979977 7.451848 9.102367 9.545712 8.658769 10.901636 2.685783 4.315322 2.689841 4.295188 0.000000 4.337570 6.914404 9.049408 2.244292 2.705194 2.235698 2.716583 1.103914 3.432243 3.427554 2.861382 2.852810 2.934166 4.990449 6.460289 8.294654 8.905541 8.200921 10.257033 2.696118 3.793671 2.681842 3.797863 1.798464 0.000000 4.812330 5.457305 7.745186 2.221126 2.702014 3.231603 3.319147 3.384030 1.105357 2.245090 4.177733 4.755250 5.112340 4.839516 5.866450 6.644625 6.651971 5.515879 7.927922 2.737811 2.414522 4.241211 3.371609 3.766084 4.317056 0.000000 5.764664 6.859829 9.136246 2.207463 3.493916 3.209547 3.990753 2.860240 1.105344 2.227023 4.806427 5.320157 5.677272 5.742459 6.986469 8.126412 8.290982 7.239657 9.584936 2.503935 3.699686 4.081566 4.368519 2.695294 3.892317 1.783052 0.000000 6.545465 8.040490 10.368923 3.205631 4.003892 2.206669 3.496826 2.850225 2.227034 1.105232 5.375969 4.775427 5.643045 7.015559 8.266632 9.286878 9.303630 8.094310 10.579414 4.067340 4.425539 2.514972 3.659593 2.678686 3.878745 2.990298 2.371992 0.000000 5.752368 6.915508 9.200218 3.240025 3.356933 2.222121 2.701719 3.384369 2.245169 1.105161 4.845958 4.134848 5.085961 6.333597 7.380210 8.053764 7.904662 6.619622 9.130471 4.247598 3.449586 2.735022 2.365448 3.760426 4.315311 2.423399 2.985442 1.783007 0.000000 2.110349 4.785370 6.705095 2.662449 2.226750 3.927679 3.287676 3.091525 4.178653 4.819991 1.116467 3.147576 2.187383 2.568971 4.023040 6.137216 7.033440 6.695188 8.349573 2.519294 2.936363 4.705052 4.215287 3.960852 2.613234 4.537140 4.814425 5.640027 5.433188 0.000000 4.370937 6.841864 8.751308 4.435978 3.498275 3.100799 2.297087 3.842017 5.180753 4.464130 3.437133 1.096068 2.177527 5.721430 6.726900 7.965823 8.335030 7.615200 9.537751 5.284161 4.202423 2.947586 2.672176 4.771539 3.509744 5.615465 6.117387 5.193598 4.579384 4.143352 0.000000 2.823213 5.695337 7.303375 4.544280 3.489086 4.493883 3.454499 4.372240 5.835811 5.811875 2.284816 2.191204 1.093939 4.131348 5.077801 6.817335 7.623304 7.345104 8.817965 4.902886 4.161764 4.800144 4.157965 5.372595 3.643212 6.180962 6.701793 6.665310 6.153390 2.689399 2.630852 0.000000 2.137315 2.542885 4.598083 3.399776 2.851086 5.245904 4.377271 4.740480 4.262755 5.405746 2.679991 4.846417 4.131872 1.110990 2.163179 3.894457 4.744015 4.517086 6.050872 3.020010 2.419408 6.276526 4.794858 5.519559 4.847683 3.935250 4.869538 6.350441 5.703597 2.795417 5.923492 4.745403 0.000000 2.122030 3.377834 4.841626 4.261384 3.735870 6.008781 5.142139 5.240965 5.504346 6.535665 2.769978 5.126399 4.024579 1.114100 2.158447 4.559784 5.764110 5.883722 6.964733 3.722562 3.734455 6.919895 5.781029 6.013850 4.968015 5.442242 6.049439 7.432253 6.984510 2.428098 6.139879 4.252197 1.802851 0.000000 2.551097 2.123566 2.706120 6.031430 4.937938 7.330717 6.032329 7.042114 7.031352 7.841526 4.005499 5.822227 4.791197 2.175727 1.103932 2.717293 4.092800 4.707829 5.071501 5.825432 4.543575 8.171137 6.294465 7.994867 6.804707 6.680410 7.802148 8.887004 7.953306 4.316740 6.668050 4.810408 3.078194 2.629509 0.000000 3.379051 2.118035 2.670185 5.991757 5.264716 7.724163 6.644769 7.231375 6.865938 7.974800 4.610074 6.761253 5.779793 2.182869 1.105632 2.702984 4.094450 4.731691 5.063094 5.527635 4.761407 8.694590 6.953527 8.035706 7.142374 6.426719 7.442055 8.951621 8.166315 4.666563 7.739719 5.990098 2.620985 2.420887 1.796144 0.000000 4.330938 2.672463 4.078186 5.947883 4.780918 6.611495 5.330565 7.119047 5.972178 6.442316 5.174060 5.887991 5.815172 4.458654 4.047125 2.875088 2.169410 1.104635 3.272746 6.282861 3.767406 7.427662 4.802685 8.035730 7.465937 5.138465 6.873857 7.488093 5.952992 6.064198 6.588407 6.443817 4.258082 5.566395 4.416324 4.786827 0.000000 4.880540 2.700347 4.103752 5.894759 5.101614 7.012397 5.983064 7.290939 5.744787 6.559918 5.659436 6.797372 6.649727 4.495778 4.093728 2.898018 2.170943 1.105045 3.260549 6.009283 4.003752 7.964236 5.591886 8.061075 7.768227 4.763895 6.435428 7.520523 6.177308 6.333108 7.645935 7.370682 3.966440 5.512812 4.811820 4.495925 1.769630 0.000000 6.020132 3.828436 4.619289 7.283594 6.314004 8.006336 6.872166 8.546646 7.036908 7.565777 6.857055 7.583711 7.579007 5.906181 5.314319 3.524355 2.166702 1.103213 2.669021 7.561312 5.236351 8.833631 6.248630 9.369389 9.015763 6.050834 7.808180 8.523960 6.966887 7.682593 8.263172 8.235591 5.557159 6.975555 5.767670 5.799093 1.796796 1.794910 0.000000 7.245117 4.535780 3.972506 9.256175 8.207448 10.161652 8.900521 10.560284 9.228040 9.869793 8.396695 9.367824 9.115596 6.949555 5.868032 3.465188 2.146727 2.798292 1.095326 9.372297 7.168597 11.002462 8.375468 11.432590 10.885814 8.269680 9.976873 10.865380 9.343908 9.139942 10.040149 9.560574 6.849083 7.902188 6.089183 6.087911 3.581209 3.558660 2.467349 0.000000 6.798413 4.000642 2.545638 9.355643 8.276092 10.482804 9.150465 10.663101 9.616382 10.393612 8.135241 9.413595 8.898718 6.349665 5.009111 2.631000 2.136824 3.532579 1.095493 9.315061 7.330720 11.359955 8.820969 11.570071 10.828366 8.756830 10.359247 11.435416 10.034509 8.748185 10.140897 9.177993 6.472576 7.147453 5.064674 5.041875 4.185253 4.177822 3.760690 1.879259 0.000000 C16H22O3 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 0 240.16939999999988 AuxInfo=1/0/N:19,18,10,9,12,13,14,15,8,17,6,4,7,11,5,16,3,1,2/CRV:1.3,5.3,6.3,10.3,16.3,17.1/rA:41OOO1CCCCCCCCC3C3CCC3C3CC3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;;s5s6;s4s6;s4;s6s9;s1s5;s7;s11s12;s1;s2s14;s2s3;s16;s17;s17;s4;s5;s6;s7;s8;s8;s9;s9;s10;s10;s11;s12;s13;s14;s14;s15;s15;s18;s18;s18;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6910914 0.1663299 0.1520227 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= 12561 NPrTT= 63300 LenC2= 10973 LenP2D= 34862. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 234 RedAO= T EigKep= 1.18D-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= 227 227 227 227 227 MxSgAt= 41 MxSgA2= 41. 1 Closed 1 0 1 -847.033973077898 -847.158592409924 -0.124619332026 -847.239348199698 -0.080755789774 -846.512845274521 0.726502925177 -847.342731342736 -0.829886068216 -847.395462260922 -0.052730918186 -847.412299197970 -0.016836937048 -847.412814017910 -0.000514819940 -847.412869950590 -0.000055932680 -847.412883484089 -0.000013533499 -847.412863373619 0.000020110470 -847.412862956569 0.000000417049 -847.412863829868 -0.000000873298 -847.412863925191 -0.000000095323 -847.412864011186 -0.000000085995 -847.412864012769 -0.000000001583 -847.412864012957 -0.000000000188 -847.412864012961 -0.000000000004 -847.412864013 18 8.431766249842e+02 -4.846131025889e+03 1.720269909467e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=384676180. IVT= 186100 IEndB= 186100 NGot= 402653184 MDV= 24465825 LenX= 24465825 LenY= 24410628 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= 41. Will process 42 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111 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= 402652536 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=384502103. 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. There are 126 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 123 vectors produced by pass 0 Test12= 1.16D-14 1.00D-09 XBig12= 2.62D+02 6.49D+00. AX will form 123 AO Fock derivatives at one time. 123 vectors produced by pass 1 Test12= 1.16D-14 1.00D-09 XBig12= 1.09D+02 2.77D+00. 123 vectors produced by pass 2 Test12= 1.16D-14 1.00D-09 XBig12= 2.37D-01 4.82D-02. 123 vectors produced by pass 3 Test12= 1.16D-14 1.00D-09 XBig12= 5.49D-05 6.38D-04. 68 vectors produced by pass 4 Test12= 1.16D-14 1.00D-09 XBig12= 5.58D-09 1.09D-05. 3 vectors produced by pass 5 Test12= 1.16D-14 1.00D-09 XBig12= 8.20D-13 1.11D-07. 2 vectors produced by pass 6 Test12= 1.16D-14 1.00D-09 XBig12= 3.93D-16 1.64D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 565 with 126 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 174.31 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 210.844 3.822 171.349 0.538 6.978 140.739 335.104 14.075 294.030 1.452 26.300 239.335 (Enter /mnt/data/applications/G09/g09/l716.exe) PT17522.400S Wed Jul 5 06:47:41 2017 -18.80176 -18.75738 -18.75205 -10.02183 -9.95492 -9.94896 -9.94647 -9.92947 -9.90588 -9.90184 -9.90112 -9.90102 -9.90096 -9.89693 -9.89643 -9.89304 -9.89119 -9.89100 -9.88793 -1.00190 -0.93036 -0.91996 -0.80091 -0.74284 -0.73711 -0.69644 -0.66301 -0.64510 -0.62590 -0.62055 -0.61030 -0.58374 -0.53891 -0.51502 -0.50291 -0.49160 -0.48778 -0.47149 -0.45705 -0.44135 -0.43879 -0.43479 -0.42135 -0.40673 -0.40199 -0.39291 -0.38314 -0.38232 -0.37012 -0.36863 -0.35077 -0.34206 -0.33898 -0.33166 -0.32641 -0.31620 -0.31473 -0.31318 -0.30270 -0.29721 -0.29437 -0.28458 -0.27785 -0.27058 -0.26883 -0.25934 -0.25280 -0.23486 -0.22238 -0.21889 -0.20056 -0.08157 -0.02815 0.02914 0.05342 0.06869 0.08246 0.08577 0.09112 0.09786 0.09879 0.10681 0.11324 0.11681 0.11886 0.12218 0.12993 0.13257 0.13897 0.14019 0.14447 0.15141 0.15460 0.15846 0.16191 0.16801 0.17482 0.17886 0.18017 0.18455 0.19035 0.19160 0.19782 0.20166 0.20963 0.21525 0.22099 0.22257 0.22849 0.24021 0.24300 0.24740 0.26111 0.27172 0.27555 0.28550 0.28750 0.29267 0.29351 0.30093 0.30145 0.31198 0.31848 0.32761 0.33059 0.33379 0.34087 0.35248 0.35416 0.36263 0.36947 0.37056 0.38624 0.39229 0.39614 0.40066 0.40681 0.42580 0.43093 0.43618 0.44154 0.44435 0.45343 0.45680 0.45794 0.46886 0.47675 0.47943 0.48231 0.49055 0.49719 0.51111 0.51480 0.52773 0.55168 0.55664 0.56881 0.58313 0.59944 0.61198 0.63077 0.65430 0.66151 0.67996 0.69881 0.72278 0.75051 0.77132 0.77535 0.81834 0.83492 0.85113 0.86633 0.87390 0.88769 0.90192 0.90761 0.93190 0.93499 0.95763 0.96702 0.97110 0.97687 1.00957 1.03708 1.04844 1.05309 1.06152 1.07626 1.08140 1.09677 1.10797 1.11596 1.12731 1.14438 1.14870 1.15783 1.18240 1.20115 1.20811 1.21328 1.22175 1.22967 1.26367 1.27890 1.31741 1.33540 1.36322 1.40185 1.42192 1.50277 1.52031 1.66072 1.76408 1.79886 22.32387 22.40727 22.49180 22.50863 22.54313 22.56103 22.60691 22.61553 22.62642 22.63509 22.65315 22.68153 22.68819 22.69097 22.70078 22.72765 41.51532 41.55830 41.55933 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 O O O 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 -0.269084 -0.269585 -0.254618 -0.206783 -0.154789 -0.173796 -0.165150 -0.522001 -0.468741 -0.477722 -0.094756 -0.269336 -0.256300 -0.259814 -0.272613 0.173830 0.340645 -0.758055 -0.633022 0.237046 0.248080 0.239730 0.225608 0.220571 0.244240 0.206494 0.227649 0.230287 0.207265 0.186191 0.239244 0.245790 0.203094 0.183871 0.248715 0.218935 0.247935 0.235229 0.213292 0.227867 0.254556 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 O O O C C C C C C C C C C C C C C C C -0.269084 -0.269585 -0.254618 0.030263 0.093291 0.065934 0.060458 -0.057190 -0.034598 -0.040170 0.091434 -0.030092 -0.010509 0.127151 0.195037 0.173830 0.340645 -0.061599 -0.150598 0.00000 1.21756244e+00 6.84466068e-01 -4.51665249e-01 2.10844118e+02 3.82231391e+00 1.71349188e+02 5.38347902e-01 6.97783866e+00 1.40739103e+02 -4.5465 -0.0004 -0.0004 0.0008 3.2646 9.1922 11.8145 23.0973 26.3020 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 10.0962 23.0484 26.1262 55.3432 66.9757 76.7824 118.9863 141.5230 172.0324 176.9186 203.1919 231.3832 236.0090 272.4006 290.1712 314.8292 366.8778 374.6626 392.8724 394.9833 435.8035 461.5067 483.7136 526.9438 558.9697 581.0883 633.7739 695.5965 727.9168 756.1600 783.3237 784.5167 792.1495 795.1676 807.5694 842.4119 852.2262 866.7115 874.6553 886.3879 922.2216 925.0526 946.9016 951.7922 956.3181 963.2759 965.6059 988.5359 991.5141 1007.2864 1009.1829 1020.9283 1028.8745 1043.6648 1050.7578 1054.0950 1059.9514 1072.2454 1101.6608 1109.5750 1111.5003 1120.9379 1125.6135 1146.8090 1181.9242 1189.1497 1199.6317 1211.3224 1244.1008 1247.8491 1253.2484 1260.7246 1266.9125 1273.3580 1288.3557 1290.3997 1297.2978 1300.2454 1309.3029 1316.0836 1344.9838 1359.3196 1394.8809 1396.7669 1415.0734 1452.0375 1456.1039 1463.6147 1468.9098 1472.2301 1472.7920 1489.3978 1607.0650 1630.1087 1654.7503 2896.3880 2924.3766 2982.6059 2987.6602 2988.9504 2992.9873 3006.9658 3010.8687 3017.2242 3024.7502 3042.7490 3047.9627 3061.8162 3071.0733 3072.8769 3080.0278 3085.8285 3097.3438 3103.5257 3134.1799 3175.4222 3215.6669 4.6550 4.3861 3.8690 3.5089 4.1827 4.2961 4.6741 3.0587 1.9672 1.5103 3.1378 4.3934 2.1908 2.0738 3.7541 3.6440 2.7645 2.9180 3.1308 3.6213 2.8524 2.5307 3.7106 3.3210 3.5725 3.5535 1.5490 2.8172 3.8710 2.1181 2.8525 2.4446 2.9939 1.7899 3.6487 2.7282 2.3273 3.6770 2.3698 2.6512 2.6840 2.3518 2.0017 1.9175 1.5047 2.0342 2.7244 1.3190 2.1164 1.8342 1.4073 2.1071 1.8552 1.5509 2.5135 1.5045 1.8684 1.9599 1.1083 1.1537 2.2302 4.5410 1.1995 2.1987 1.7407 1.5947 1.1253 1.2023 1.4033 1.1048 1.4585 1.3342 1.3627 1.5027 3.1009 1.6668 1.4554 1.4358 1.5813 1.5354 1.6486 1.4659 1.4620 1.2429 1.2494 1.0794 1.0450 1.0791 1.0837 1.0783 1.0731 1.0980 11.3939 6.7696 5.1918 1.0829 1.0595 1.0989 1.0847 1.0361 1.0588 1.0621 1.0602 1.0600 1.0863 1.0913 1.1006 1.0917 1.1043 1.0970 1.1059 1.1059 1.1009 1.0618 1.0877 1.1049 1.1156 0.0003 0.0014 0.0016 0.0063 0.0111 0.0149 0.0390 0.0361 0.0343 0.0279 0.0763 0.1386 0.0719 0.0907 0.1862 0.2128 0.2192 0.2413 0.2847 0.3329 0.3192 0.3176 0.5115 0.5433 0.6577 0.7070 0.3666 0.8031 1.2085 0.7136 1.0312 0.8865 1.1069 0.6668 1.4020 1.1407 0.9959 1.6274 1.0681 1.2273 1.3449 1.1857 1.0574 1.0234 0.8108 1.1121 1.4967 0.7594 1.2259 1.0965 0.8445 1.2940 1.1571 0.9953 1.6350 0.9849 1.2368 1.3276 0.7925 0.8369 1.6233 3.3618 0.8954 1.7037 1.4327 1.3286 0.9542 1.0394 1.2797 1.0136 1.3497 1.2494 1.2887 1.4356 3.0325 1.6353 1.4431 1.4302 1.5971 1.5669 1.7571 1.5958 1.6760 1.4287 1.4740 1.3409 1.3054 1.3619 1.3777 1.3771 1.3715 1.4351 17.3377 10.5985 8.3760 5.3523 5.3383 5.7598 5.7047 5.4535 5.5882 5.6580 5.6627 5.6855 5.8557 5.9531 6.0241 6.0301 6.1362 6.1031 6.1814 6.2043 6.2229 6.0257 6.2952 6.5643 6.7966 0.0181 0.7614 0.6279 0.1642 1.1112 2.3793 2.0258 4.3544 1.3830 2.2317 0.3482 0.3775 4.7444 0.8323 4.9464 3.9265 2.2449 0.9889 6.3503 1.7610 0.5748 5.2107 3.2659 3.3899 6.1017 4.1590 9.9545 3.1160 3.1464 30.4855 5.0000 6.2072 3.2019 11.5591 0.3698 15.2706 0.4385 8.2704 0.9116 1.7413 0.6468 6.7252 1.8880 2.8683 3.7031 54.0941 107.0061 58.7565 5.7896 5.3329 8.5745 18.4306 12.1923 25.0716 45.0053 5.7873 26.7924 11.2760 16.6586 10.5729 17.6521 396.6983 9.9746 0.8294 2.3405 2.8443 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