Gaussian 09 GINC-KIMIK2069 CBGUSER 000295485 EM64L-G09RevD.01 22-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 321.14470959999977 0 1 AuxInfo=1/0/N:18,19,20,12,14,11,16,13,17,22,21,15,23,1,2,3,10,9,5,6,8,7,4/E:(1,2,3)(14,15,16)/CRV:9.3,10.3,11.3,20.1,21.1,22.1/rA:44FFFOOO1O1O1NNCCCCCCC3CCCC3C3CHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;;s11;s9s11;s12;s4;s10s14;s5s6s13;s15;s15;s15;s4s7s9;s8s10;s1s2s3s22;s11;s11;s12;s12;s13;s14;s14;s16;s16;s9;s18;s18;s18;s19;s19;s19;s20;s20;s20;s10;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-31435.inp" -scrdir="/scratch/" chk=000295485.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000295485 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 19 19 19 16 16 16 16 16 14 14 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 18.9984033 18.9984033 18.9984033 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 1 1 0 0 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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 2 3 4 4 5 5 6 7 8 9 9 9 10 10 10 11 11 11 11 12 12 12 13 13 14 14 14 15 15 15 16 16 18 18 18 19 19 19 20 20 20 22 23 23 23 15 21 17 44 17 21 22 13 21 33 16 22 43 12 13 24 25 14 26 27 17 28 16 29 30 18 19 20 31 32 34 35 36 37 38 39 40 41 42 23 1.3397 1.3358 1.3407 1.51 1.3589 1.3703 0.9975 1.2055 1.2226 1.214 1.4751 1.3934 1.0222 1.4875 1.3726 1.0321 1.5331 1.5423 1.109 1.1098 1.5349 1.1082 1.1105 1.5317 1.1334 1.534 1.1086 1.1106 1.5175 1.5238 1.5187 1.1184 1.1141 1.0967 1.096 1.1033 1.0978 1.0984 1.0957 1.102 1.0963 1.096 1.5634 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 15 17 13 13 21 16 16 22 12 12 12 13 13 24 11 11 11 14 14 26 9 9 9 11 11 17 12 12 12 16 16 29 4 4 4 18 18 19 10 10 10 14 14 31 5 5 6 15 15 15 34 34 35 15 15 15 37 37 38 15 15 15 40 40 41 4 4 7 8 8 10 1 1 1 2 2 3 4 5 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 22 22 22 23 23 23 23 23 23 21 44 21 33 33 22 43 43 13 24 25 24 25 25 14 26 27 26 27 27 11 17 28 17 28 28 16 29 30 29 30 30 18 19 20 19 20 20 14 31 32 31 32 32 6 13 13 34 35 36 35 36 36 37 38 39 38 39 39 40 41 42 41 42 42 7 9 9 10 23 23 2 3 22 3 22 22 120.3091 113.0395 120.4611 118.5878 120.7232 119.9986 116.7678 122.8575 111.3028 109.8275 109.9763 110.1881 109.7895 105.6017 112.4318 109.3494 109.5576 109.6408 110.3405 105.2686 112.745 106.8449 109.1846 109.1536 109.5487 109.2867 112.4606 109.8223 110.6553 109.0897 109.6831 104.8422 108.0278 99.1033 107.8957 113.4771 113.6112 113.4142 110.8343 109.3646 108.5087 110.3862 111.2383 106.3832 121.1119 109.0371 129.8447 111.9935 111.6084 111.5704 107.6051 106.8631 106.9109 111.6047 111.4599 111.1323 106.6108 107.9528 107.8663 111.3774 111.4375 111.9538 106.9707 107.2097 107.6326 126.0781 108.6146 125.3073 125.3616 119.284 115.3373 104.7402 104.7046 114.764 104.628 111.9291 115.0119 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 21 21 21 15 15 44 44 21 21 21 33 33 33 13 13 33 33 22 22 22 43 43 43 16 16 43 43 13 13 13 24 24 24 25 25 25 12 12 12 24 24 24 25 25 25 11 11 11 26 26 26 27 27 27 9 9 11 11 28 28 12 12 12 29 29 29 30 30 30 4 4 4 19 19 19 20 20 20 4 4 4 18 18 18 20 20 20 4 4 4 18 18 18 19 19 19 8 8 8 10 10 10 4 4 4 4 4 5 5 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 22 22 22 22 22 22 15 15 15 21 21 17 17 13 13 13 13 13 13 21 21 21 21 16 16 16 16 16 16 22 22 22 22 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 17 17 17 17 17 17 16 16 16 16 16 16 16 16 16 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 20 23 23 23 23 23 23 18 19 20 7 9 6 13 11 17 28 11 17 28 4 7 4 7 14 31 32 14 31 32 8 23 8 23 14 26 27 14 26 27 14 26 27 9 17 28 9 17 28 9 17 28 16 29 30 16 29 30 16 29 30 5 6 5 6 5 6 10 31 32 10 31 32 10 31 32 34 35 36 34 35 36 34 35 36 37 38 39 37 38 39 37 38 39 40 41 42 40 41 42 40 41 42 1 2 3 1 2 3 59.852 178.3054 -63.3584 4.3216 -175.6951 0.7762 179.9469 97.1973 -142.892 -24.8097 -77.3581 42.5526 160.6349 -179.1212 0.8622 -4.6829 175.3005 -132.6232 -10.6978 104.9565 40.538 162.4635 -81.8823 -3.1925 178.326 -175.9215 5.5969 -76.2781 161.6911 46.7966 161.4217 39.391 -75.5036 45.6195 -76.4113 168.6942 -79.5114 161.9179 42.29 42.5802 -75.9905 164.3816 158.4826 39.912 -79.716 157.177 -81.1413 34.1285 -80.9577 40.724 155.9938 34.5423 156.224 -88.5062 146.0399 -34.8849 -91.7654 87.3098 28.0245 -152.9004 -80.2118 158.4625 40.6057 157.6906 36.3648 -81.4919 43.3799 -77.9458 164.1975 52.756 173.4752 -66.9853 -56.0737 64.6454 -175.8151 172.4217 -66.8591 52.6804 59.8638 -59.2175 -179.5726 174.1509 55.0695 -65.2855 -54.2479 -173.3292 66.3158 67.5323 -173.098 -52.4913 -52.2085 67.1613 -172.2321 176.2561 -64.3741 56.2325 117.4136 -1.7807 -121.0059 -64.0061 176.7996 57.5744 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 232 264 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 16290 NPrTT= 83167 LenC2= 14010 LenP2D= 43043. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 272 RedAO= T EigKep= 2.08D-03 NBF= 272 NBsUse= 272 1.00D-06 EigRej= -1.00D+00 NBFU= 272 Using GEDIIS/GDIIS optimizer. local minimum Step number 25 out of a maximum of 232 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00048 0.00200 0.00247 0.00383 0.00449 0.00505 0.00525 0.00528 0.00671 0.00844 0.01029 0.01080 0.01219 0.01886 0.02049 0.02123 0.02835 0.03362 0.03447 0.03657 0.03844 0.04052 0.04239 0.04490 0.04602 0.04784 0.04858 0.05247 0.05390 0.05472 0.05501 0.05586 0.05630 0.05755 0.05840 0.05921 0.06238 0.06606 0.07260 0.07674 0.08015 0.08303 0.08455 0.08625 0.09309 0.10276 0.10606 0.12261 0.12671 0.12810 0.14431 0.15154 0.15770 0.15957 0.15987 0.15996 0.16000 0.16001 0.16008 0.16012 0.16037 0.16046 0.16176 0.16786 0.17338 0.18020 0.19281 0.21466 0.22564 0.22851 0.23634 0.23808 0.24601 0.24734 0.24856 0.25073 0.25126 0.25392 0.25631 0.27508 0.27869 0.28361 0.29044 0.29205 0.29392 0.29558 0.29912 0.30329 0.30674 0.30752 0.31672 0.32141 0.32172 0.32600 0.32644 0.32698 0.32767 0.32936 0.33173 0.33463 0.33523 0.33839 0.33906 0.34007 0.34070 0.34090 0.34109 0.34168 0.34276 0.36376 0.39225 0.42167 0.43948 0.44235 0.47759 0.48177 0.49041 0.51208 0.51471 0.54986 0.56369 0.57327 0.87000 0.95918 1.00770 1.85168 RFO step: Lambda=-3.30344238D-08. 1 2 0.00047954 0.00000034 0.00000007 0.00000002 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 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 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 2.68791 2.63585 2.69173 2.89845 2.61714 2.63016 1.88133 2.36423 2.39565 2.38892 2.77055 2.60376 1.93660 2.79714 2.57745 1.96177 2.92183 2.95892 2.09130 2.09168 2.92776 2.09329 2.08788 2.88656 2.08919 2.90871 2.09218 2.09269 2.91039 2.90643 2.90964 2.09027 2.09512 2.08732 2.08854 2.07897 2.08532 2.08519 2.08705 2.07911 2.08799 2.08723 2.94034 2.12672 1.91841 2.14966 2.04981 2.06298 2.07087 2.07614 2.13610 1.97174 1.92397 1.91401 1.88356 1.88862 1.87925 1.97045 1.89540 1.91137 1.90034 1.92550 1.85703 1.98638 1.87213 1.89981 1.91427 1.89632 1.89294 1.99180 1.90132 1.93204 1.88903 1.89007 1.85418 1.91187 1.76937 1.89846 1.94828 1.97506 1.94889 1.94680 1.88302 1.90978 1.93471 1.93265 1.85390 2.14767 1.94295 2.19219 1.92726 1.90301 1.94699 1.88674 1.90661 1.89191 1.93280 1.93204 1.91376 1.89432 1.89507 1.89501 1.94652 1.90982 1.92792 1.88144 1.90921 1.88742 2.20858 1.90427 2.17033 2.19937 2.09228 1.99145 1.86821 1.85020 1.97270 1.86764 1.95646 1.94185 1.05965 3.12017 -1.10733 -0.06300 3.08160 0.00057 3.11394 1.63439 -2.52809 -0.48330 -1.72884 0.39187 2.43666 2.99450 -0.14416 0.07612 -3.06255 -2.95452 -0.82567 1.18414 0.17416 2.30301 -1.97036 -0.02131 3.13450 3.13366 0.00628 -1.26059 2.91337 0.89220 2.91377 0.80455 -1.21663 0.84763 -1.26159 3.00042 -1.22582 2.96025 0.89381 0.90583 -1.19128 3.02546 2.93476 0.83764 -1.22880 2.89883 -1.27129 0.76138 -1.27795 0.83511 2.86779 0.75389 2.86695 -1.38356 2.92713 -0.24356 -1.19069 1.92181 0.87784 -2.29285 -1.31708 2.86737 0.81431 2.84624 0.74751 -1.30555 0.84315 -1.25558 2.97454 0.94532 3.01585 -1.17840 -1.00011 1.07043 -3.12383 3.06683 -1.14582 0.94311 1.03755 -1.06434 3.12847 3.07157 0.96968 -1.12069 -0.98124 -3.08313 1.10968 1.17268 -3.03046 -0.95449 -0.95636 1.12368 -3.08353 3.11090 -1.09224 0.98373 2.46694 0.35370 -1.73690 -0.68792 -2.80115 1.39143 -0.00001 0.00002 -0.00002 0.00002 0.00002 0.00002 0.00001 0.00000 -0.00001 -0.00002 0.00004 0.00002 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00006 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00001 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 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00002 0.00000 -0.00001 0.00000 -0.00001 0.00001 -0.00002 0.00000 0.00000 0.00002 0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00001 -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 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00002 0.00001 -0.00001 0.00001 0.00000 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0.00023 0.00020 0.00025 0.00026 0.00037 0.00041 0.00042 -0.00009 0.00003 0.00000 -0.00011 0.00001 -0.00002 -0.00017 -0.00006 -0.00009 -0.00054 -0.00055 -0.00055 -0.00059 -0.00060 -0.00060 -0.00062 -0.00063 -0.00063 -0.00005 0.00009 -0.00017 -0.00003 -0.00002 0.00013 -0.00035 -0.00026 -0.00032 -0.00033 -0.00024 -0.00030 -0.00033 -0.00025 -0.00031 -0.00007 -0.00006 -0.00012 -0.00004 -0.00003 -0.00009 -0.00004 -0.00003 -0.00008 0.00004 0.00004 0.00004 0.00003 0.00003 0.00003 0.00002 0.00001 0.00001 -0.00002 0.00001 0.00000 -0.00004 -0.00001 -0.00001 -0.00004 -0.00001 -0.00002 -0.00012 -0.00002 0.00000 -0.00020 -0.00011 -0.00008 -0.00003 0.00005 -0.00008 0.00004 0.00003 0.00003 0.00002 -0.00001 -0.00004 -0.00003 0.00013 0.00003 0.00001 -0.00001 0.00002 -0.00003 0.00002 -0.00022 0.00000 0.00003 0.00003 0.00001 -0.00002 0.00004 0.00000 0.00003 0.00002 -0.00002 0.00000 -0.00001 0.00000 0.00002 -0.00003 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00003 0.00001 -0.00002 -0.00001 -0.00003 0.00006 0.00004 0.00002 -0.00006 0.00017 -0.00008 -0.00009 -0.00008 0.00017 -0.00010 0.00011 -0.00008 0.00001 -0.00003 -0.00004 0.00002 -0.00009 -0.00008 0.00001 0.00011 0.00017 -0.00013 0.00002 0.00000 0.00002 0.00001 -0.00003 -0.00001 0.00000 -0.00003 0.00001 0.00003 -0.00002 0.00001 0.00010 -0.00007 -0.00007 -0.00010 0.00009 0.00005 0.00001 -0.00001 0.00001 0.00004 -0.00001 -0.00003 -0.00001 0.00003 -0.00003 0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00000 -0.00001 -0.00004 0.00002 0.00004 -0.00002 0.00001 0.00002 -0.00005 0.00004 0.00001 -0.00003 0.00002 -0.00005 0.00008 -0.00001 -0.00003 -0.00003 0.00004 -0.00028 -0.00026 -0.00026 0.00084 0.00087 -0.00024 0.00001 -0.00024 -0.00021 -0.00040 -0.00012 -0.00009 -0.00028 0.00027 0.00030 0.00016 0.00019 0.00040 0.00028 0.00026 0.00062 0.00051 0.00049 -0.00027 -0.00002 -0.00051 -0.00026 0.00029 0.00031 0.00032 0.00033 0.00035 0.00036 0.00056 0.00058 0.00059 -0.00029 -0.00021 -0.00021 -0.00033 -0.00025 -0.00025 -0.00040 -0.00032 -0.00033 -0.00051 -0.00049 -0.00049 -0.00055 -0.00054 -0.00054 -0.00057 -0.00055 -0.00055 -0.00012 0.00014 -0.00022 0.00004 -0.00002 0.00024 0.00008 0.00018 0.00012 0.00007 0.00017 0.00011 0.00009 0.00019 0.00013 -0.00003 -0.00003 -0.00009 -0.00001 -0.00001 -0.00007 -0.00003 -0.00003 -0.00008 0.00006 0.00005 0.00005 0.00006 0.00005 0.00005 0.00006 0.00005 0.00005 -0.00011 -0.00009 -0.00009 -0.00010 -0.00009 -0.00008 -0.00013 -0.00011 -0.00011 0.00037 0.00047 0.00050 0.00014 0.00024 0.00027 2.68788 2.63590 2.69165 2.89849 2.61717 2.63020 1.88135 2.36422 2.39561 2.38889 2.77067 2.60379 1.93660 2.79713 2.57747 1.96174 2.92185 2.95869 2.09131 2.09172 2.92779 2.09330 2.08786 2.88660 2.08919 2.90874 2.09220 2.09267 2.91039 2.90642 2.90964 2.09029 2.09509 2.08732 2.08855 2.07897 2.08532 2.08518 2.08706 2.07911 2.08799 2.08722 2.94037 2.12673 1.91839 2.14965 2.04978 2.06304 2.07091 2.07616 2.13604 1.97190 1.92390 1.91392 1.88349 1.88879 1.87915 1.97056 1.89532 1.91138 1.90031 1.92546 1.85706 1.98629 1.87205 1.89982 1.91438 1.89649 1.89281 1.99182 1.90131 1.93205 1.88903 1.89004 1.85417 1.91187 1.76934 1.89847 1.94831 1.97504 1.94890 1.94690 1.88294 1.90971 1.93461 1.93274 1.85395 2.14767 1.94293 2.19220 1.92730 1.90300 1.94697 1.88673 1.90665 1.89188 1.93282 1.93205 1.91374 1.89431 1.89506 1.89501 1.94651 1.90978 1.92794 1.88147 1.90919 1.88743 2.20860 1.90421 2.17037 2.19938 2.09225 1.99147 1.86816 1.85029 1.97269 1.86762 1.95643 1.94189 1.05937 3.11991 -1.10759 -0.06216 3.08248 0.00033 3.11395 1.63415 -2.52830 -0.48370 -1.72896 0.39177 2.43638 2.99477 -0.14386 0.07627 -3.06236 -2.95413 -0.82539 1.18441 0.17478 2.30352 -1.96987 -0.02158 3.13448 3.13315 0.00603 -1.26030 2.91368 0.89252 2.91410 0.80490 -1.21627 0.84819 -1.26101 3.00101 -1.22611 2.96005 0.89360 0.90550 -1.19153 3.02521 2.93436 0.83732 -1.22912 2.89832 -1.27178 0.76089 -1.27850 0.83458 2.86725 0.75332 2.86640 -1.38411 2.92701 -0.24342 -1.19090 1.92185 0.87782 -2.29261 -1.31700 2.86755 0.81444 2.84631 0.74768 -1.30544 0.84324 -1.25540 2.97467 0.94528 3.01582 -1.17849 -1.00012 1.07042 -3.12389 3.06680 -1.14584 0.94303 1.03761 -1.06429 3.12853 3.07163 0.96973 -1.12064 -0.98118 -3.08308 1.10973 1.17257 -3.03055 -0.95457 -0.95647 1.12360 -3.08361 3.11077 -1.09236 0.98362 2.46731 0.35418 -1.73640 -0.68778 -2.80091 1.39170 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000055 0.000009 0.001807 0.000480 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -6.290067e-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 2 3 4 4 5 5 6 7 8 9 9 9 10 10 10 11 11 11 11 12 12 12 13 13 14 14 14 15 15 15 16 16 18 18 18 19 19 19 20 20 20 22 23 23 23 15 21 17 44 17 21 22 13 21 33 16 22 43 12 13 24 25 14 26 27 17 28 16 29 30 18 19 20 31 32 34 35 36 37 38 39 40 41 42 23 1.4224 1.3948 1.4244 1.5338 1.3849 1.3918 0.9956 1.2511 1.2677 1.2642 1.4661 1.3779 1.0248 1.4802 1.3639 1.0381 1.5462 1.5658 1.1067 1.1069 1.5493 1.1077 1.1049 1.5275 1.1056 1.5392 1.1071 1.1074 1.5401 1.538 1.5397 1.1061 1.1087 1.1046 1.1052 1.1001 1.1035 1.1034 1.1044 1.1002 1.1049 1.1045 1.556 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 15 17 13 13 21 16 16 22 12 12 12 13 13 24 11 11 11 14 14 26 9 9 9 11 11 17 12 12 12 16 16 29 4 4 4 18 18 19 10 10 10 14 14 31 5 5 6 15 15 15 34 34 35 15 15 15 37 37 38 15 15 15 40 40 41 4 4 7 8 8 10 1 1 1 2 2 3 4 5 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 22 22 22 23 23 23 23 23 23 21 44 21 33 33 22 43 43 13 24 25 24 25 25 14 26 27 26 27 27 11 17 28 17 28 28 16 29 30 29 30 30 18 19 20 19 20 20 14 31 32 31 32 32 6 13 13 34 35 36 35 36 36 37 38 39 38 39 39 40 41 42 41 42 42 7 9 9 10 23 23 2 3 22 3 22 22 121.8519 109.9168 123.1662 117.4457 118.2 118.6521 118.9541 122.3895 112.9723 110.2356 109.6649 107.9201 108.21 107.6731 112.8985 108.5983 109.5137 108.8813 110.3231 106.4002 113.8111 107.265 108.8513 109.6795 108.651 108.4577 114.1219 108.9374 110.6975 108.2333 108.2929 106.2366 109.5422 101.3777 108.7737 111.6284 113.1626 111.663 111.5434 107.8888 109.4224 110.8508 110.7327 106.2209 123.0522 111.3226 125.6033 110.4237 109.0344 111.5545 108.102 109.241 108.3984 110.7416 110.6978 109.6501 108.5364 108.5795 108.5761 111.5272 109.4247 110.4618 107.7984 109.3898 108.141 126.5426 109.1065 124.3507 126.0145 119.8787 114.1018 107.0405 106.0089 113.0273 107.0081 112.097 111.2595 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 21 21 21 15 15 44 44 21 21 21 33 33 33 13 13 33 33 22 22 22 43 43 43 16 16 43 43 13 13 13 24 24 24 25 25 25 12 12 12 24 24 24 25 25 25 11 11 11 26 26 26 27 27 27 9 9 11 11 28 28 12 12 12 29 29 29 30 30 30 4 4 4 19 19 19 20 20 20 4 4 4 18 18 18 20 20 20 4 4 4 18 18 18 19 19 19 8 8 8 10 10 4 4 4 4 4 5 5 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 22 22 22 22 22 15 15 15 21 21 17 17 13 13 13 13 13 13 21 21 21 21 16 16 16 16 16 16 22 22 22 22 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 17 17 17 17 17 17 16 16 16 16 16 16 16 16 16 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 20 23 23 23 23 23 18 19 20 7 9 6 13 11 17 28 11 17 28 4 7 4 7 14 31 32 14 31 32 8 23 8 23 14 26 27 14 26 27 14 26 27 9 17 28 9 17 28 9 17 28 16 29 30 16 29 30 16 29 30 5 6 5 6 5 6 10 31 32 10 31 32 10 31 32 34 35 36 34 35 36 34 35 36 37 38 39 37 38 39 37 38 39 40 41 42 40 41 42 40 41 42 1 2 3 1 2 60.7137 178.7728 -63.4453 -3.6095 176.5628 0.0329 178.4156 93.6438 -144.849 -27.6908 -99.055 22.4522 139.6104 171.5725 -8.2598 4.3613 -175.471 -169.2817 -47.3076 67.8465 9.9787 131.9528 -112.8931 -1.2211 179.5935 179.5454 0.36 -72.2266 166.9241 51.1191 166.9467 46.0973 -69.7077 48.5658 -72.2836 171.9115 -70.2344 169.61 51.2117 51.9003 -68.2554 173.3464 168.1491 47.9934 -70.4048 166.0909 -72.8396 43.624 -73.221 47.8485 164.3122 43.1948 164.2643 -79.2721 167.7124 -13.9548 -68.2212 110.1115 50.2967 -131.3706 -75.4632 164.2884 46.6567 163.0774 42.829 -74.8027 48.3087 -71.9397 170.4286 54.1626 172.7955 -67.5175 -57.3019 61.331 -178.9821 175.7166 -65.6505 54.0365 59.4472 -60.9822 179.2483 175.988 55.5587 -64.2108 -56.2211 -176.6505 63.58 67.1894 -173.6326 -54.6881 -54.7956 64.3824 -176.6732 178.2412 -62.5808 56.3636 141.3452 20.2658 -99.5168 -39.4147 -160.4941 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 321.14470959999977 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0.09329 0.51122 0.26130 0.51123 0.27027 0.51416 0.25972 0.51345 0.26938 0.49493 0.23508 0.51258 0.26631 0.51184 0.26384 0.50299 0.24055 0.51125 0.26471 0.48321 0.17383 0.51168 0.26161 0.51127 0.26254 0.50557 0.21931 0.51168 0.25795 0.51110 0.25517 0.51227 0.27596 0.50688 0.22891 0.51124 0.26268 0.51237 0.26405 0.47078 0.14399 0.46893 0.14545 -4.7307 0.8872 -4.4216 6.5358 -157.3326 -117.2077 -142.4391 -6.5107 -20.7363 1.4170 -18.3395 21.7855 -3.4460 -6.5107 -20.7363 1.4170 -4.2541 -21.5426 -189.7576 -21.7785 -6.5807 -77.8108 -43.2004 -0.4036 -60.4587 -32.8575 -5259.3099 -3919.9116 -2047.5651 -84.7478 -1167.4192 2.5454 -181.3759 -875.5172 -208.1620 -1406.2196 -1177.2521 -1018.2577 -17.2605 -358.1822 -49.3597 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 321.14470959999977 AuxInfo=1/0/N:18,19,20,12,14,11,16,13,17,22,21,15,23,1,2,3,10,9,5,6,8,7,4/E:(1,2,3)(14,15,16)/CRV:9.3,10.3,11.3,20.1,21.1,22.1/rA:44FFFOOO1O1O1NNCCCCCCC3CCCC3C3CHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;;s11;s9s11;s12;s4;s10s14;s5s6s13;s15;s15;s15;s4s7s9;s8s10;s1s2s3s22;s11;s11;s12;s12;s13;s14;s14;s16;s16;s9;s18;s18;s18;s19;s19;s19;s20;s20;s20;s10;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.265288 0.000000 2.273677 2.266450 0.000000 4.877285 6.835746 5.153609 0.000000 7.708990 9.604989 8.818641 5.783082 0.000000 7.890628 9.955943 8.750631 4.536816 2.324183 0.000000 3.181089 5.154956 3.899755 2.369796 5.111166 4.889800 0.000000 3.560246 2.749599 3.278218 7.145034 8.612574 9.360140 5.055823 0.000000 5.504076 7.482520 6.074920 2.250718 3.644595 2.733495 2.340259 7.049453 0.000000 2.805479 3.634669 3.104247 5.080570 6.436485 7.028186 2.858558 2.342231 4.725979 0.000000 6.378541 7.957337 6.790109 4.579348 2.999064 3.462031 3.618126 6.624001 2.540624 4.464016 0.000000 5.504359 6.780654 5.638564 4.695151 4.330393 4.867164 3.233377 5.221047 3.187173 3.208410 1.546165 0.000000 5.847880 7.741988 6.630640 3.651034 2.411751 2.474594 2.905457 6.911787 1.466111 4.594627 1.565791 2.594624 0.000000 4.965881 6.089099 5.465232 5.468362 4.564078 5.635163 3.458580 4.333142 4.059595 2.496674 2.579755 1.549304 3.236859 0.000000 4.424978 6.193746 4.439560 1.533795 7.201454 6.045405 2.963744 7.011464 3.711695 5.285299 5.868888 5.683372 5.028797 6.295973 0.000000 4.240089 4.874012 4.455055 5.899430 6.040210 6.971986 3.720159 2.830608 5.011537 1.480185 3.951565 2.592048 4.505689 1.539221 6.379705 0.000000 7.155121 9.140693 8.091104 4.530830 1.391821 1.251095 4.259119 8.358255 2.410822 6.060235 2.529001 3.914692 1.527502 4.499533 6.005640 5.887659 0.000000 3.643155 5.551134 4.272310 2.510936 7.421594 6.537422 3.083017 6.799992 4.338397 5.227807 6.466356 6.240938 5.440801 6.504895 1.540112 6.481237 6.383766 0.000000 5.877478 7.566765 5.767621 2.376713 8.040886 6.507864 4.397057 8.500160 4.579268 6.801012 6.894553 6.898197 6.011189 7.670505 1.538015 7.846078 6.746775 2.546287 0.000000 4.208337 5.539247 3.465581 2.498665 7.834722 6.881218 3.168122 6.201470 4.287124 4.753949 5.946581 5.408515 5.481509 6.050450 1.539715 5.857700 6.687755 2.570633 2.546482 0.000000 4.321482 6.319405 4.847899 1.384932 4.765775 4.013763 1.267724 6.242770 1.377851 4.016483 3.424398 3.486901 2.501640 4.134413 2.551970 4.685452 3.654510 3.089892 3.714695 3.097476 0.000000 2.485081 2.449367 2.461133 5.921941 7.750485 8.318142 3.837314 1.264160 5.929700 1.363926 5.819434 4.513354 5.916752 3.759843 5.798719 2.446894 7.377460 5.571095 7.306080 5.098023 5.042148 0.000000 1.422382 1.394833 1.424404 5.572382 8.382090 8.645440 3.820463 2.445174 6.127894 2.452459 6.625481 5.477337 6.418456 4.927777 5.084625 3.838379 7.847400 4.621119 6.534137 4.430196 4.985400 1.555959 0.000000 7.119839 8.680278 7.291473 4.651809 3.489729 3.403613 4.199494 7.371968 2.721389 5.248198 1.106670 2.190666 2.177788 3.523119 5.991943 4.772676 2.813375 6.815098 6.832332 6.032340 3.739055 6.568399 7.315523 0.000000 7.050642 8.570486 7.611774 5.591032 2.580537 3.703588 4.491600 7.044221 3.454435 5.008054 1.106872 2.183491 2.181760 2.740869 6.897673 4.248595 2.652549 7.388552 7.933454 7.013435 4.395138 6.356231 7.297208 1.787074 0.000000 6.304220 7.327638 6.131009 5.505730 5.042182 5.581110 4.210902 5.491179 4.074692 3.801943 2.170289 1.107722 3.525895 2.176729 6.444783 2.942345 4.695683 7.131502 7.595491 5.984557 4.414534 4.979420 6.069873 2.424274 2.585410 0.000000 4.866105 6.185001 4.783559 3.862256 4.916082 5.023623 2.516691 4.941764 2.821007 2.853004 2.180044 1.104859 2.767737 2.193192 4.711869 2.736608 4.229177 5.363153 5.942404 4.325898 2.772731 4.086478 4.826859 2.587174 3.090933 1.771687 0.000000 5.158884 7.071549 6.242532 3.921116 2.593310 3.214830 2.599973 6.310188 2.102182 4.036559 2.186582 2.760430 1.105552 2.842002 5.117308 4.025229 2.150541 5.227123 6.262973 5.585053 2.632373 5.317693 5.819072 3.082873 2.568145 3.816795 2.961013 0.000000 5.940023 6.913249 6.454286 6.471028 4.612679 6.020202 4.529472 4.897463 4.861232 3.416462 2.923421 2.177025 3.813348 1.107135 7.371555 2.159016 4.833773 7.584181 8.717248 7.132297 5.126459 4.551730 5.846513 3.825738 2.666358 2.421086 3.084412 3.467580 0.000000 4.598004 6.000351 5.543302 5.179609 4.015451 5.188822 3.085232 4.629056 3.742689 2.642337 2.725621 2.199877 2.838400 1.107403 6.037577 2.159992 4.016853 6.045095 7.421244 6.037329 3.801094 3.900769 4.859868 3.798544 2.846432 3.090069 2.673949 2.115851 1.771356 0.000000 4.547399 4.900129 4.978612 6.840138 6.514056 7.707821 4.560275 2.648180 5.918030 2.102452 4.765518 3.530846 5.277004 2.191968 7.273383 1.106125 6.557214 7.206395 8.772188 6.789507 5.600187 2.636748 4.112528 5.661274 4.866295 3.826077 3.811324 4.652854 2.403186 2.588608 0.000000 4.888121 5.219192 4.586801 6.304895 6.707044 7.515481 4.337120 2.920530 5.497263 2.124040 4.273078 2.764144 5.087450 2.192405 6.734959 1.108690 6.487270 7.022289 8.145082 5.995989 5.191847 2.801118 4.225234 4.901922 4.611597 2.705968 2.850340 4.804020 2.607500 3.086415 1.771397 0.000000 6.358067 8.365449 6.851289 2.352135 3.871758 2.316220 3.230947 8.027402 1.024803 5.719325 3.145989 4.004335 2.141193 5.007546 3.884608 5.999077 2.494687 4.664892 4.412993 4.616671 2.069590 6.897816 7.015844 3.015395 3.997584 4.770361 3.651247 2.939611 5.743589 4.717665 6.922058 6.424024 0.000000 4.332114 6.372955 5.287402 2.712123 7.155907 6.174115 3.513847 7.597702 4.356092 5.901143 6.650297 6.657705 5.426412 6.907923 2.186155 7.070462 6.136554 1.104563 2.780098 3.522050 3.320011 6.352940 5.471544 7.007267 7.506265 7.617453 5.884871 5.203228 7.940925 6.313116 7.758787 7.707797 4.553088 0.000000 3.899399 5.499813 4.296021 3.464519 8.522267 7.619433 4.041437 7.120269 5.411452 5.844083 7.496847 7.164544 6.527305 7.386072 2.168799 7.192724 7.488298 1.105208 2.791190 2.856033 4.138427 5.956968 4.782844 7.828330 8.433651 8.006217 6.237142 6.294675 8.478418 6.966966 7.875568 7.679243 5.709124 1.788898 0.000000 2.598838 4.642640 3.577253 2.836136 7.060352 6.520891 2.461907 5.825205 4.208523 4.286329 6.038299 5.663715 5.084200 5.713777 2.197093 5.585957 6.159838 1.100144 3.510336 2.802093 2.901005 4.593268 3.677688 6.537833 6.898125 6.585481 4.845221 4.691498 6.787937 5.222336 6.232779 6.200020 4.758596 1.797577 1.788666 0.000000 6.572266 8.186741 6.219273 2.593748 8.090885 6.416275 4.761633 8.859892 4.580647 7.115846 6.762338 6.816996 6.042478 7.780870 2.187546 8.027212 6.740505 3.506400 1.103506 2.776077 3.927862 7.703271 7.082287 6.527766 7.826147 7.394435 5.865121 6.472025 8.787457 7.653358 9.023369 8.209593 4.276611 3.779054 3.813698 4.357532 0.000000 6.329228 8.187502 6.555284 2.606952 7.821926 6.169674 4.724190 9.158339 4.620640 7.343240 7.092541 7.299433 6.022891 8.034842 2.186938 8.355185 6.539552 2.769834 1.103433 3.506308 3.927790 7.926067 7.163045 7.050447 8.068839 8.075771 6.437442 6.265089 9.050258 7.660312 9.246253 8.758841 4.321204 2.545710 3.110167 3.786752 1.791504 0.000000 6.080717 7.563088 5.801963 3.370949 9.083909 7.600767 5.136174 8.779365 5.611700 7.305304 7.870221 7.744622 7.020835 8.444204 2.174313 8.458019 7.811866 2.823416 1.104420 2.818585 4.635238 7.627253 6.678715 7.833914 8.919526 8.415294 6.739414 7.199885 9.518394 8.211840 9.350115 8.723654 5.503239 3.171312 2.616105 3.829215 1.792789 1.792692 0.000000 3.355448 4.636632 2.562228 2.818366 7.486155 6.857273 2.562092 5.111469 4.145155 3.687657 5.463559 4.714757 5.117882 5.179739 2.196458 4.839173 6.466025 2.807149 3.510156 1.100220 2.900541 4.004566 3.439818 5.700166 6.481602 5.303695 3.645921 5.081029 6.268116 5.206442 5.739196 4.995023 4.700811 3.807505 3.197586 2.589082 3.788368 4.356585 3.828669 0.000000 4.434897 5.462922 3.426514 3.459233 8.898554 7.933442 4.099784 6.499551 5.368096 5.384186 7.026330 6.406903 6.559348 6.956243 2.173277 6.591219 7.760740 2.851297 2.807571 1.104918 4.141406 5.472683 4.565718 7.121334 8.085168 6.943173 5.317006 6.602335 8.043854 6.947022 7.458677 6.688803 5.671786 3.863584 2.692921 3.176913 3.139045 3.824981 2.628424 1.781713 0.000000 5.133783 6.361017 4.175369 2.701152 7.881018 6.789378 3.653615 6.685787 4.283308 5.192531 5.787916 5.300451 5.510773 6.186288 2.186252 6.095787 6.676246 3.522862 2.773682 1.104513 3.345332 5.651928 5.205101 5.680026 6.887069 5.723411 4.215044 5.813952 7.214417 6.316848 7.108949 6.081257 4.481051 4.352150 3.861618 3.808797 2.545131 3.777606 3.152838 1.799254 1.789064 0.000000 2.506844 3.940150 3.075709 4.088768 5.877430 6.233924 1.828712 3.271097 3.834801 1.038121 4.030060 3.008300 3.882355 2.608699 4.359635 2.180922 5.351135 4.311311 5.876997 4.018896 3.022506 2.110670 2.612617 4.787811 4.707939 3.811588 2.466676 3.347149 3.673329 2.497515 2.933555 2.861213 4.817047 4.934089 5.025695 3.407186 6.225686 6.360468 6.440982 3.023116 4.747777 4.511102 0.000000 8.609870 10.549726 9.761187 6.442706 0.995555 2.415940 5.994202 9.601011 4.367212 7.426806 3.869625 5.270042 3.284999 5.542700 7.890775 7.027725 1.967828 8.113438 8.607134 8.619219 5.546496 8.735580 9.334639 4.192686 3.403759 5.921604 5.850503 3.531392 5.528829 4.996414 7.477805 7.683170 4.406254 7.750151 9.213550 7.826909 8.632290 8.291492 9.668029 8.343209 9.681621 8.639252 6.849536 0.000000 0.2873780 0.1666928 0.1170137 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= 263 263 263 263 263 MxSgAt= 44 MxSgA2= 44. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 16290 NPrTT= 83167 LenC2= 13931 LenP2D= 42894. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 272 RedAO= T EigKep= 2.04D-03 NBF= 272 NBsUse= 272 1.00D-06 EigRej= -1.00D+00 NBFU= 272 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= 262 262 262 262 262 MxSgAt= 44 MxSgA2= 44. 1 Closed 1 0 1 -1291.05444813207 -1290.88847264024 0.165975491824 -1291.46803841389 -0.579565773648 -1291.24925356244 0.218784851452 -1291.61759543075 -0.368341868311 -1291.67429062808 -0.056695197332 -1291.67675379464 -0.002463166562 -1291.67757404224 -0.000820247600 -1291.67760400315 -0.000029960905 -1291.67761073191 -0.000006728759 -1291.67767945088 -0.000068718974 -1291.67768057921 -0.000001128331 -1291.67767998204 0.000000597172 -1291.67768139217 -0.000001410127 -1291.67768142145 -0.000000029278 -1291.67768142178 -0.000000000333 -1291.67768142189 -0.000000000114 -1291.67768142191 -0.000000000014 -1291.67768142 18 1.287226881326e+03 -7.400798985947e+03 2.638666068418e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 243854 IEndB= 243854 NGot= 402653184 MDV= 402500227 LenX= 402500227 LenY= 402425802 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. -1.86118855e+00 3.49058280e-01 -1.73957335e+00 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 9 9 9 8 8 8 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.069164881 0.005384949 0.028167879 0.052577094 0.004424768 0.043017582 0.005765720 -0.046660444 -0.058672193 -0.011307881 -0.005384189 -0.007714964 0.008688760 0.016670800 0.023724471 -0.057213905 -0.021093728 -0.036672228 0.052190290 0.015452747 0.031564125 0.051764798 0.043211977 0.022895892 0.014868864 0.005018279 0.004724907 -0.002237012 0.003834976 -0.001330041 -0.002125860 0.007983359 -0.008387426 0.001908172 -0.002007071 -0.008031690 -0.005006474 -0.009165004 0.007067259 0.000007352 0.005558558 0.002104104 -0.007740821 0.002138965 -0.004927572 0.009822283 0.001622530 0.005409135 0.050976549 0.009785751 0.025493259 0.005412172 0.000290789 0.014583224 -0.001738757 -0.009393729 -0.003285816 0.014094364 0.003440598 -0.000736276 -0.053906089 0.009282675 -0.024947026 -0.043360019 -0.036321431 -0.023296138 0.005966405 0.033813501 -0.013625560 -0.001932576 -0.002491971 0.002803914 0.001868599 -0.000629725 0.001327267 0.000483167 0.000543042 0.000914447 -0.001835504 0.002062207 0.000596736 -0.013532408 -0.001367240 -0.013820556 0.000089174 -0.000753911 -0.001689558 0.003338913 -0.001305539 -0.000763309 -0.004164790 -0.010240267 -0.001154107 -0.002819403 0.001971791 0.001744529 -0.000058583 -0.002607883 0.001809972 -0.006216315 -0.001485597 -0.000788120 0.002266102 -0.005756635 -0.002111317 0.000977020 -0.000430395 -0.001918071 0.002107791 0.002767265 -0.003547516 -0.002062140 0.000502891 0.004090101 0.003455326 -0.005333470 0.000334808 -0.000606044 -0.001173584 0.001568053 0.001117532 -0.006284592 -0.000006253 -0.003356476 0.000249333 -0.005828365 -0.000252903 -0.004373235 0.003545481 0.000892391 -0.001752113 -0.004233043 0.069164881 0.018575311 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1291.71490096865 -1291.71491958553 -0.000018616878 -1291.71491958959 -0.000000004059 -1291.71491969953 -0.000000109943 -1291.71491971549 -0.000000015962 -1291.71491972646 -0.000000010964 -1291.71491972668 -0.000000000223 -1291.71491972669 -0.000000000010 -1291.71491972671 -0.000000000015 -1291.71491973 9 1.285911308847e+03 -7.373540579576e+03 2.625962232133e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 243854 IEndB= 243854 NGot= 402653184 MDV= 402500227 LenX= 402500227 LenY= 402425802 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -24.305104 -24.305038 -24.303584 -18.842057 -18.804802 -18.799359 -18.762253 -18.750915 -14.045721 -14.035264 -10.149664 -10.068382 -10.064290 -10.020899 -9.984903 -9.981480 -9.942243 -9.924677 -9.913314 -9.911318 -9.893765 -9.889000 -9.886473 -1.190226 -1.115042 -1.110204 -1.049960 -1.016643 -0.970450 -0.963887 -0.937751 -0.874579 -0.857103 -0.759577 -0.739720 -0.717704 -0.683514 -0.651645 -0.631140 -0.628756 -0.606312 -0.595773 -0.564373 -0.552777 -0.546988 -0.537003 -0.526643 -0.517059 -0.511670 -0.474703 -0.465572 -0.455420 -0.445588 -0.441884 -0.437471 -0.424256 -0.419814 -0.409701 -0.407753 -0.400606 -0.395038 -0.389351 -0.388335 -0.385525 -0.379395 -0.373487 -0.369981 -0.364404 -0.358573 -0.356861 -0.355460 -0.348953 -0.345213 -0.344063 -0.341781 -0.334871 -0.325348 -0.316586 -0.312652 -0.311826 -0.311254 -0.304080 -0.301701 -0.299389 -0.267112 -0.261111 -0.243628 -0.238805 -0.228022 -0.221482 -0.081540 -0.060659 -0.027054 0.009790 0.029767 0.034940 0.047524 0.063055 0.068639 0.075142 0.079431 0.082651 0.084921 0.096003 0.107516 0.111345 0.115762 0.119101 0.121802 0.124821 0.129586 0.133987 0.142322 0.149044 0.152248 0.154572 0.158176 0.161164 0.168675 0.171457 0.177716 0.179689 0.185837 0.196702 0.198277 0.200326 0.206665 0.215512 0.219949 0.233025 0.234113 0.243638 0.247742 0.252567 0.257798 0.260538 0.268101 0.272867 0.274908 0.281915 0.291471 0.302731 0.303941 0.304503 0.316937 0.320465 0.328246 0.333097 0.343860 0.348267 0.359473 0.366116 0.369647 0.372447 0.373899 0.378173 0.381199 0.394792 0.403507 0.413637 0.427845 0.435143 0.441182 0.449933 0.452296 0.461012 0.474198 0.483714 0.489848 0.503266 0.511175 0.519390 0.534417 0.552370 0.562038 0.573051 0.576875 0.596654 0.613208 0.638570 0.646086 0.657528 0.686645 0.702581 0.711340 0.730818 0.739214 0.751632 0.768754 0.776606 0.793086 0.802960 0.808120 0.822445 0.838874 0.844804 0.854566 0.865019 0.865216 0.877057 0.881483 0.897869 0.906049 0.921699 0.939965 0.959044 0.961150 0.966524 0.974757 0.986956 0.995165 1.009966 1.026713 1.032045 1.052518 1.065332 1.068615 1.076444 1.087680 1.097411 1.100117 1.109023 1.141279 1.142438 1.151502 1.161663 1.191351 1.196871 1.223638 1.234960 1.242004 1.252131 1.270994 1.309126 1.325825 1.338282 1.373642 1.388329 1.407513 1.445289 1.550710 1.583753 1.667958 1.672842 1.725022 1.784927 1.799957 1.890751 2.173305 22.260746 22.355107 22.379308 22.453122 22.483040 22.506374 22.567452 22.607339 22.627480 22.629037 22.639726 22.644779 22.661419 31.484681 31.505407 41.433034 41.497666 41.536832 41.542722 41.549301 52.899764 52.941190 53.050867 37.166913 37.166372 37.167123 29.115890 29.115689 29.117058 29.116738 29.117590 22.044857 22.044781 15.964496 15.956495 15.959104 15.956905 15.957789 15.962850 15.958739 15.957364 15.957506 15.957734 15.955500 15.955500 15.955478 3.297735 3.869878 3.880674 2.508502 2.405129 2.839161 2.502926 2.744724 2.035240 2.115585 1.489976 1.506576 1.653273 1.946197 2.036351 1.367897 1.349621 1.919460 1.809464 1.906844 1.643725 1.485476 1.593379 1.868186 2.704819 2.570372 1.671918 1.636918 1.591246 1.505972 1.507400 2.042907 1.320404 1.449633 1.434328 1.417570 1.860143 1.351696 2.901170 2.906249 2.077830 2.121370 2.083626 1.509040 1.677399 2.801776 2.227028 2.258491 1.250615 2.388835 2.257754 2.430287 1.774587 1.212207 1.423816 1.542539 1.419726 1.545729 1.903256 1.459808 1.795970 2.378775 2.275763 2.369815 2.030991 1.993787 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146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 1 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S 1.13103 0.86124 1.02981 0.91716 1.17987 1.39076 1.33584 0.37476 0.48579 0.46572 1.13103 0.86121 1.03389 0.90718 1.22605 1.39030 1.29356 0.38853 0.47157 0.42985 1.13104 0.86124 1.02979 0.91895 1.40362 1.31047 1.19112 0.50395 0.44003 0.38242 1.13237 0.85932 0.94494 0.90753 1.19861 0.98000 1.24442 0.42301 0.18108 0.45025 1.13236 0.85937 0.95493 0.88571 1.11760 1.11680 1.21382 0.32541 0.34593 0.45238 1.13255 0.85914 0.97782 0.85485 1.15553 1.15814 1.05977 0.28737 0.38100 0.36406 1.13239 0.85934 0.95553 0.86797 1.06749 1.27494 1.07769 0.28241 0.45892 0.36053 1.13255 0.85914 0.97795 0.85964 1.08566 1.22282 1.05825 0.27109 0.38058 0.38646 1.15909 0.83120 0.81896 0.71827 1.04257 0.95930 1.12870 0.24734 0.12938 0.37233 1.15917 0.83109 0.82638 0.72925 1.00963 0.97991 1.11753 0.14457 0.17035 0.42383 1.17432 0.81417 0.72640 0.64121 0.86728 0.88754 0.89691 0.08336 0.12748 0.16455 1.17428 0.81422 0.72279 0.63746 0.85093 0.93165 0.87813 0.06745 0.20891 0.11831 1.17431 0.81407 0.73334 0.59033 0.88050 0.79351 0.93844 0.03157 0.01498 0.16709 1.17427 0.81422 0.72197 0.63907 0.86281 0.91650 0.88666 0.07589 0.20768 0.13091 1.17464 0.81392 0.75865 0.44507 0.82900 0.70600 0.91441 0.01064 0.01575 0.00507 1.17431 0.81427 0.73314 0.63529 0.91897 0.75989 0.95588 0.09433 0.04372 0.20031 1.17467 0.81386 0.80932 0.24318 0.92554 0.76666 0.73201 0.12755 0.11618 0.14932 1.17422 0.81428 0.72402 0.70790 0.93388 0.93509 0.85478 0.22401 0.22170 0.11991 1.17424 0.81425 0.72698 0.69713 0.90864 0.89005 0.91663 0.19118 0.16834 0.21061 1.17422 0.81428 0.72438 0.70440 0.87498 0.93483 0.91299 0.14197 0.22839 0.19311 1.17449 0.81431 0.80189 0.13324 0.85191 0.82529 0.79884 0.08760 0.04128 0.12541 1.17445 0.81433 0.79358 0.20876 0.86464 0.86190 0.79674 0.06205 0.07674 0.16729 1.17495 0.81365 0.82473 0.35869 0.67858 0.89750 0.68952 0.07589 0.11754 0.07282 0.51205 0.26734 0.51083 0.26859 0.51359 0.26623 0.51321 0.25389 0.50641 0.21945 0.51288 0.27252 0.51431 0.26870 0.51089 0.23811 0.51144 0.25535 0.47918 0.16444 0.50914 0.27318 0.50813 0.27639 0.50671 0.21435 0.50951 0.26296 0.50941 0.26137 0.50840 0.28285 0.50859 0.23086 0.50765 0.27298 0.50928 0.27326 0.46179 0.13518 0.47003 0.13747 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 F F F O O O O O N N C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H -0.171987 -0.133180 -0.172635 -0.321542 -0.404305 -0.230226 -0.337208 -0.234152 -0.407151 -0.391702 -0.383205 -0.404126 -0.138149 -0.429966 0.326858 -0.330110 0.141706 -0.709801 -0.698056 -0.703546 0.345736 0.179538 0.296130 0.220609 0.220574 0.220177 0.232900 0.274145 0.214599 0.216985 0.250997 0.233206 0.356379 0.217683 0.215479 0.278938 0.227535 0.229214 0.208748 0.260545 0.219378 0.217466 0.403026 0.392496 0.00000 -2.49867809e+00 8.51641331e-01 -9.96067853e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -6.3510 2.1647 -2.5318 7.1715 -161.1278 -114.6919 -138.5736 -8.8970 -14.6032 2.2959 -22.9967 23.4392 -0.4425 -8.8970 -14.6032 2.2959 -111.7134 10.5573 -107.5047 -39.0908 44.7185 -49.2882 -8.4803 6.9304 -40.1351 -10.5555 -6133.7556 -4049.9164 -1196.1236 -40.9998 -1124.7897 244.2537 -46.3965 -716.5623 -56.2775 -1431.7095 -1189.0357 -930.1929 27.5691 -278.3782 127.1195 0 -1291.7149197 3.488E-9 1.681E-5 -17.0974964,17.4264575,-0.3289611,-6.6146807,-10.8570887,1.706932 C01 [X(C13H21F3N2O5)] -2.4986781 0.8516413 -0.9960679 @ 0.000010352 0.000002001 -0.000004671 0.000018773 -0.000016737 0.000005064 0.000007760 0.000003424 0.000014058 -0.000013864 0.000002272 -0.000025581 0.000011107 0.000008785 0.000031010 -0.000000641 -0.000007197 0.000018014 -0.000004118 -0.000000142 -0.000003228 -0.000008643 -0.000010198 -0.000026425 -0.000019306 -0.000044154 -0.000012045 -0.000010859 0.000010953 -0.000011909 -0.000034286 -0.000070293 0.000051433 -0.000001713 0.000003250 -0.000001622 0.000037925 0.000087657 -0.000016628 0.000005453 0.000004010 0.000009678 0.000002820 -0.000017580 0.000010938 -0.000002744 -0.000010515 -0.000019246 -0.000008339 -0.000004577 -0.000014858 -0.000001427 0.000001988 0.000004138 -0.000008694 0.000010566 -0.000003835 0.000003159 0.000007736 -0.000006767 0.000041690 0.000022276 0.000018242 0.000011700 0.000008915 0.000036920 -0.000022925 -0.000015183 -0.000052434 -0.000003222 0.000000735 0.000006666 0.000007976 0.000018337 -0.000007189 -0.000003040 0.000009582 0.000001643 -0.000003315 0.000007032 0.000005376 -0.000013225 -0.000008026 0.000006213 0.000001532 0.000005356 0.000002803 0.000011695 0.000001871 -0.000000150 -0.000002116 -0.000003220 0.000010499 -0.000000105 -0.000009295 0.000006996 -0.000005634 0.000007631 0.000005072 0.000002676 -0.000003992 -0.000000769 0.000002648 -0.000005415 -0.000004977 0.000003186 -0.000004434 -0.000006735 -0.000004153 0.000001719 -0.000001724 -0.000001281 0.000001949 -0.000001687 -0.000000182 -0.000001723 -0.000003845 -0.000005867 0.000000719 -0.000006699 -0.000006803 -0.000002443 -0.000003522 -0.000004147 0.000002601 -0.000003525 0.000017423 0.000001148 -0.000013428 -0.000007223 0.000002613 0.000008738 321.14470959999977 AuxInfo=1/0/N:18,19,20,12,14,11,16,13,17,22,21,15,23,1,2,3,10,9,5,6,8,7,4/E:(1,2,3)(14,15,16)/CRV:9.3,10.3,11.3,20.1,21.1,22.1/rA:44FFFOOO1O1O1NNCCCCCCC3CCCC3C3CHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;;s11;s9s11;s12;s4;s10s14;s5s6s13;s15;s15;s15;s4s7s9;s8s10;s1s2s3s22;s11;s11;s12;s12;s13;s14;s14;s16;s16;s9;s18;s18;s18;s19;s19;s19;s20;s20;s20;s10;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2069 CBGUSER 000295485 EM64L-G09RevD.01 22-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 126 C1[X(C13H21F3N2O5)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 321.14470959999977 0 1 AuxInfo=1/0/N:18,19,20,12,14,11,16,13,17,22,21,15,23,1,2,3,10,9,5,6,8,7,4/E:(1,2,3)(14,15,16)/CRV:9.3,10.3,11.3,20.1,21.1,22.1/rA:44FFFOOO1O1O1NNCCCCCCC3CCCC3C3CHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;;s11;s9s11;s12;s4;s10s14;s5s6s13;s15;s15;s15;s4s7s9;s8s10;s1s2s3s22;s11;s11;s12;s12;s13;s14;s14;s16;s16;s9;s18;s18;s18;s19;s19;s19;s20;s20;s20;s10;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-32743.inp" -scrdir="/scratch/" chk=000295485-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 000295485 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 19 19 19 16 16 16 16 16 14 14 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 18.9984033 18.9984033 18.9984033 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 1 1 0 0 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000197 0.000067 0.143663 0.026153 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.475865e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2169.9520960065 272 636 272 90 90 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 321.14470959999977 AuxInfo=1/0/N:18,19,20,12,14,11,16,13,17,22,21,15,23,1,2,3,10,9,5,6,8,7,4/E:(1,2,3)(14,15,16)/CRV:9.3,10.3,11.3,20.1,21.1,22.1/rA:44FFFOOO1O1O1NNCCCCCCC3CCCC3C3CHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;;s11;s9s11;s12;s4;s10s14;s5s6s13;s15;s15;s15;s4s7s9;s8s10;s1s2s3s22;s11;s11;s12;s12;s13;s14;s14;s16;s16;s9;s18;s18;s18;s19;s19;s19;s20;s20;s20;s10;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.265289 0.000000 2.273677 2.266450 0.000000 4.877285 6.835747 5.153610 0.000000 7.708989 9.604989 8.818641 5.783082 0.000000 7.890628 9.955943 8.750631 4.536816 2.324183 0.000000 3.181089 5.154956 3.899754 2.369796 5.111166 4.889800 0.000000 3.560245 2.749599 3.278218 7.145034 8.612574 9.360140 5.055823 0.000000 5.504076 7.482521 6.074920 2.250718 3.644594 2.733495 2.340260 7.049453 0.000000 2.805478 3.634669 3.104246 5.080571 6.436485 7.028186 2.858559 2.342230 4.725980 0.000000 6.378540 7.957337 6.790108 4.579348 2.999064 3.462031 3.618127 6.624001 2.540624 4.464016 0.000000 5.504359 6.780654 5.638564 4.695152 4.330393 4.867164 3.233378 5.221048 3.187173 3.208410 1.546165 0.000000 5.847880 7.741989 6.630640 3.651034 2.411751 2.474594 2.905458 6.911787 1.466110 4.594628 1.565791 2.594624 0.000000 4.965880 6.089098 5.465231 5.468362 4.564079 5.635164 3.458580 4.333142 4.059596 2.496674 2.579755 1.549305 3.236860 0.000000 4.424979 6.193747 4.439561 1.533795 7.201454 6.045405 2.963744 7.011464 3.711696 5.285300 5.868888 5.683373 5.028797 6.295973 0.000000 4.240088 4.874012 4.455055 5.899430 6.040210 6.971986 3.720159 2.830607 5.011537 1.480185 3.951565 2.592049 4.505690 1.539221 6.379705 0.000000 7.155121 9.140694 8.091104 4.530830 1.391821 1.251095 4.259119 8.358256 2.410821 6.060235 2.529001 3.914692 1.527502 4.499534 6.005640 5.887660 0.000000 3.643155 5.551134 4.272310 2.510936 7.421594 6.537422 3.083016 6.799992 4.338398 5.227807 6.466356 6.240938 5.440801 6.504895 1.540113 6.481237 6.383766 0.000000 5.877479 7.566765 5.767621 2.376712 8.040886 6.507863 4.397057 8.500160 4.579268 6.801012 6.894553 6.898197 6.011188 7.670505 1.538014 7.846078 6.746775 2.546288 0.000000 4.208337 5.539247 3.465581 2.498666 7.834722 6.881218 3.168122 6.201470 4.287125 4.753949 5.946581 5.408516 5.481509 6.050451 1.539715 5.857701 6.687755 2.570634 2.546482 0.000000 4.321481 6.319405 4.847899 1.384932 4.765775 4.013763 1.267725 6.242770 1.377851 4.016483 3.424399 3.486901 2.501641 4.134413 2.551970 4.685453 3.654510 3.089892 3.714694 3.097476 0.000000 2.485080 2.449367 2.461133 5.921941 7.750485 8.318142 3.837314 1.264160 5.929701 1.363926 5.819434 4.513355 5.916752 3.759843 5.798720 2.446894 7.377460 5.571095 7.306081 5.098023 5.042149 0.000000 1.422382 1.394834 1.424403 5.572382 8.382090 8.645440 3.820463 2.445173 6.127894 2.452458 6.625480 5.477337 6.418456 4.927776 5.084625 3.838379 7.847400 4.621119 6.534137 4.430196 4.985400 1.555959 0.000000 7.119839 8.680279 7.291473 4.651809 3.489729 3.403613 4.199495 7.371969 2.721390 5.248199 1.106670 2.190666 2.177789 3.523120 5.991944 4.772676 2.813375 6.815099 6.832332 6.032341 3.739056 6.568400 7.315523 0.000000 7.050642 8.570486 7.611775 5.591032 2.580538 3.703589 4.491601 7.044221 3.454436 5.008055 1.106872 2.183491 2.181761 2.740869 6.897674 4.248595 2.652550 7.388553 7.933454 7.013436 4.395138 6.356231 7.297208 1.787074 0.000000 6.304219 7.327638 6.131009 5.505730 5.042182 5.581110 4.210902 5.491179 4.074692 3.801942 2.170289 1.107722 3.525894 2.176728 6.444783 2.942345 4.695683 7.131502 7.595491 5.984557 4.414534 4.979420 6.069873 2.424273 2.585409 0.000000 4.866104 6.185001 4.783559 3.862256 4.916082 5.023623 2.516691 4.941763 2.821008 2.853003 2.180044 1.104859 2.767738 2.193192 4.711869 2.736608 4.229177 5.363153 5.942404 4.325898 2.772731 4.086478 4.826858 2.587174 3.090933 1.771687 0.000000 5.158884 7.071549 6.242532 3.921116 2.593310 3.214831 2.599973 6.310188 2.102181 4.036559 2.186582 2.760430 1.105552 2.842002 5.117308 4.025229 2.150542 5.227124 6.262973 5.585053 2.632373 5.317693 5.819072 3.082873 2.568145 3.816794 2.961012 0.000000 5.940023 6.913250 6.454286 6.471029 4.612679 6.020203 4.529473 4.897463 4.861232 3.416463 2.923421 2.177025 3.813349 1.107136 7.371556 2.159016 4.833774 7.584182 8.717248 7.132298 5.126460 4.551731 5.846513 3.825738 2.666358 2.421086 3.084413 3.467580 0.000000 4.598003 6.000351 5.543301 5.179609 4.015451 5.188822 3.085232 4.629055 3.742688 2.642337 2.725621 2.199877 2.838400 1.107402 6.037577 2.159992 4.016854 6.045095 7.421244 6.037330 3.801094 3.900769 4.859867 3.798544 2.846432 3.090068 2.673948 2.115851 1.771356 0.000000 4.547398 4.900129 4.978612 6.840138 6.514055 7.707821 4.560275 2.648181 5.918030 2.102452 4.765518 3.530847 5.277004 2.191967 7.273384 1.106125 6.557214 7.206395 8.772188 6.789507 5.600188 2.636749 4.112528 5.661274 4.866295 3.826077 3.811323 4.652853 2.403186 2.588608 0.000000 4.888121 5.219193 4.586801 6.304896 6.707044 7.515482 4.337121 2.920530 5.497263 2.124041 4.273079 2.764144 5.087451 2.192405 6.734960 1.108690 6.487271 7.022290 8.145082 5.995990 5.191848 2.801118 4.225234 4.901923 4.611597 2.705969 2.850340 4.804020 2.607500 3.086415 1.771397 0.000000 6.358067 8.365449 6.851289 2.352135 3.871758 2.316220 3.230947 8.027401 1.024803 5.719325 3.145989 4.004335 2.141193 5.007547 3.884607 5.999077 2.494687 4.664892 4.412992 4.616671 2.069590 6.897817 7.015844 3.015396 3.997585 4.770360 3.651247 2.939612 5.743590 4.717665 6.922058 6.424024 0.000000 4.332114 6.372955 5.287402 2.712123 7.155907 6.174115 3.513846 7.597701 4.356092 5.901143 6.650297 6.657705 5.426411 6.907922 2.186155 7.070461 6.136554 1.104563 2.780098 3.522050 3.320010 6.352940 5.471544 7.007268 7.506266 7.617453 5.884870 5.203228 7.940925 6.313115 7.758787 7.707797 4.553088 0.000000 3.899399 5.499813 4.296021 3.464519 8.522266 7.619432 4.041436 7.120268 5.411452 5.844082 7.496846 7.164544 6.527304 7.386071 2.168799 7.192724 7.488298 1.105207 2.791190 2.856033 4.138427 5.956967 4.782843 7.828331 8.433651 8.006216 6.237141 6.294675 8.478418 6.966965 7.875568 7.679243 5.709124 1.788897 0.000000 2.598838 4.642640 3.577253 2.836137 7.060352 6.520891 2.461907 5.825205 4.208523 4.286329 6.038299 5.663716 5.084201 5.713777 2.197094 5.585957 6.159839 1.100144 3.510337 2.802093 2.901005 4.593268 3.677688 6.537834 6.898126 6.585481 4.845221 4.691498 6.787938 5.222337 6.232780 6.200021 4.758596 1.797576 1.788665 0.000000 6.572266 8.186741 6.219273 2.593748 8.090885 6.416275 4.761633 8.859892 4.580647 7.115846 6.762338 6.816996 6.042478 7.780870 2.187545 8.027212 6.740505 3.506401 1.103506 2.776077 3.927861 7.703271 7.082287 6.527766 7.826147 7.394435 5.865121 6.472024 8.787457 7.653358 9.023369 8.209593 4.276610 3.779054 3.813698 4.357532 0.000000 6.329229 8.187503 6.555284 2.606952 7.821926 6.169674 4.724190 9.158339 4.620640 7.343240 7.092541 7.299433 6.022891 8.034842 2.186937 8.355185 6.539551 2.769835 1.103433 3.506308 3.927790 7.926068 7.163045 7.050448 8.068840 8.075771 6.437442 6.265089 9.050259 7.660312 9.246254 8.758841 4.321204 2.545710 3.110167 3.786752 1.791504 0.000000 6.080718 7.563088 5.801963 3.370949 9.083908 7.600766 5.136173 8.779365 5.611701 7.305304 7.870220 7.744622 7.020834 8.444204 2.174312 8.458019 7.811865 2.823416 1.104420 2.818585 4.635237 7.627253 6.678715 7.833914 8.919526 8.415294 6.739414 7.199885 9.518394 8.211840 9.350115 8.723654 5.503238 3.171312 2.616105 3.829215 1.792789 1.792692 0.000000 3.355448 4.636632 2.562228 2.818366 7.486154 6.857273 2.562092 5.111469 4.145155 3.687657 5.463558 4.714757 5.117882 5.179738 2.196458 4.839173 6.466025 2.807149 3.510156 1.100220 2.900541 4.004566 3.439818 5.700166 6.481602 5.303694 3.645921 5.081028 6.268117 5.206442 5.739196 4.995024 4.700811 3.807505 3.197586 2.589082 3.788367 4.356586 3.828669 0.000000 4.434897 5.462923 3.426515 3.459233 8.898554 7.933442 4.099784 6.499552 5.368096 5.384186 7.026330 6.406904 6.559348 6.956243 2.173277 6.591219 7.760741 2.851297 2.807571 1.104918 4.141406 5.472684 4.565718 7.121335 8.085169 6.943174 5.317006 6.602335 8.043855 6.947022 7.458678 6.688804 5.671786 3.863584 2.692921 3.176913 3.139044 3.824981 2.628424 1.781714 0.000000 5.133783 6.361017 4.175370 2.701152 7.881017 6.789378 3.653615 6.685787 4.283308 5.192531 5.787915 5.300451 5.510773 6.186288 2.186251 6.095787 6.676246 3.522863 2.773682 1.104513 3.345331 5.651929 5.205101 5.680026 6.887069 5.723411 4.215044 5.813952 7.214417 6.316847 7.108949 6.081257 4.481050 4.352149 3.861618 3.808797 2.545131 3.777606 3.152837 1.799254 1.789064 0.000000 2.506843 3.940150 3.075709 4.088768 5.877430 6.233924 1.828712 3.271096 3.834801 1.038122 4.030061 3.008301 3.882355 2.608699 4.359636 2.180922 5.351136 4.311311 5.876997 4.018897 3.022506 2.110670 2.612616 4.787812 4.707940 3.811588 2.466676 3.347149 3.673330 2.497515 2.933555 2.861214 4.817047 4.934088 5.025694 3.407186 6.225686 6.360468 6.440982 3.023116 4.747778 4.511102 0.000000 8.609869 10.549726 9.761187 6.442706 0.995555 2.415940 5.994202 9.601011 4.367211 7.426806 3.869625 5.270042 3.284998 5.542700 7.890775 7.027725 1.967827 8.113439 8.607133 8.619219 5.546496 8.735580 9.334639 4.192685 3.403759 5.921603 5.850503 3.531392 5.528829 4.996415 7.477805 7.683170 4.406255 7.750151 9.213550 7.826909 8.632289 8.291491 9.668028 8.343209 9.681621 8.639251 6.849536 0.000000 C13H21F3N2O5 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 321.14470959999977 AuxInfo=1/0/N:18,19,20,12,14,11,16,13,17,22,21,15,23,1,2,3,10,9,5,6,8,7,4/E:(1,2,3)(14,15,16)/CRV:9.3,10.3,11.3,20.1,21.1,22.1/rA:44FFFOOO1O1O1NNCCCCCCC3CCCC3C3CHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;;s11;s9s11;s12;s4;s10s14;s5s6s13;s15;s15;s15;s4s7s9;s8s10;s1s2s3s22;s11;s11;s12;s12;s13;s14;s14;s16;s16;s9;s18;s18;s18;s19;s19;s19;s20;s20;s20;s10;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2873780 0.1666928 0.1170137 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= 16290 NPrTT= 83167 LenC2= 13931 LenP2D= 42894. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 272 RedAO= T EigKep= 2.04D-03 NBF= 272 NBsUse= 272 1.00D-06 EigRej= -1.00D+00 NBFU= 272 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= 262 262 262 262 262 MxSgAt= 44 MxSgA2= 44. 1 Closed 1 0 1 -1291.07335142643 -1290.71155479899 0.361796627439 -1291.43174430476 -0.720189505768 -1291.16723965081 0.264504653946 -1291.66710463927 -0.499864988456 -1291.70627791149 -0.039173272216 -1291.71335017861 -0.007072267120 -1291.71463383109 -0.001283652486 -1291.71469620079 -0.000062369701 -1291.71470566529 -0.000009464502 -1291.71490384695 -0.000198181658 -1291.71490125678 0.000002590169 -1291.71490530833 -0.000004051542 -1291.71490568526 -0.000000376931 -1291.71490585150 -0.000000166244 -1291.71490586817 -0.000000016667 -1291.71490586921 -0.000000001045 -1291.71490586935 -0.000000000138 -1291.71490586930 0.000000000054 -1291.71490587 19 1.285911308779e+03 -7.373540459305e+03 2.625962148650e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 244306 IEndB= 244306 NGot= 402653184 MDV= 402499775 LenX= 402499775 LenY= 402425350 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 44. Will process 45 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 402652468 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 750000000 NMat= 135 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 135 NMatS0= 135 NMatT0= 0 NMatD0= 135 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 135 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 132 vectors produced by pass 0 Test12= 1.64D-14 1.00D-09 XBig12= 2.45D+02 7.62D+00. AX will form 132 AO Fock derivatives at one time. 132 vectors produced by pass 1 Test12= 1.64D-14 1.00D-09 XBig12= 1.11D+02 2.41D+00. 132 vectors produced by pass 2 Test12= 1.64D-14 1.00D-09 XBig12= 3.46D-01 7.58D-02. 132 vectors produced by pass 3 Test12= 1.64D-14 1.00D-09 XBig12= 3.04D-04 3.02D-03. 82 vectors produced by pass 4 Test12= 1.64D-14 1.00D-09 XBig12= 4.42D-08 1.47D-05. 11 vectors produced by pass 5 Test12= 1.64D-14 1.00D-09 XBig12= 3.21D-12 1.71D-07. 3 vectors produced by pass 6 Test12= 1.64D-14 1.00D-09 XBig12= 1.39D-15 4.32D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 624 with 135 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 175.78 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 204.925 2.672 192.657 2.868 -0.342 129.750 332.519 -27.169 307.598 -1.385 9.183 216.409 (Enter /mnt/data/applications/G09/g09/l716.exe) PT6534.100S 2018-04-22T19:03:35.000+02:00 -24.30513 -24.30504 -24.30357 -18.84205 -18.80482 -18.79936 -18.76225 -18.75091 -14.04573 -14.03526 -10.14966 -10.06838 -10.06430 -10.02090 -9.98490 -9.98148 -9.94224 -9.92467 -9.91331 -9.91132 -9.89377 -9.88900 -9.88648 -1.19023 -1.11504 -1.11020 -1.04996 -1.01665 -0.97045 -0.96388 -0.93775 -0.87458 -0.85710 -0.75958 -0.73972 -0.71770 -0.68351 -0.65164 -0.63114 -0.62876 -0.60631 -0.59577 -0.56437 -0.55278 -0.54699 -0.53700 -0.52664 -0.51706 -0.51167 -0.47470 -0.46557 -0.45542 -0.44559 -0.44188 -0.43747 -0.42426 -0.41981 -0.40970 -0.40776 -0.40061 -0.39504 -0.38935 -0.38833 -0.38552 -0.37940 -0.37349 -0.36998 -0.36440 -0.35857 -0.35686 -0.35546 -0.34896 -0.34521 -0.34406 -0.34178 -0.33487 -0.32535 -0.31659 -0.31265 -0.31183 -0.31125 -0.30408 -0.30170 -0.29939 -0.26711 -0.26112 -0.24363 -0.23881 -0.22802 -0.22148 -0.08154 -0.06066 -0.02705 0.00979 0.02977 0.03494 0.04753 0.06305 0.06864 0.07515 0.07943 0.08265 0.08493 0.09601 0.10751 0.11135 0.11576 0.11911 0.12180 0.12482 0.12959 0.13399 0.14232 0.14904 0.15225 0.15455 0.15817 0.16116 0.16868 0.17146 0.17772 0.17969 0.18584 0.19671 0.19825 0.20033 0.20666 0.21552 0.21996 0.23303 0.23411 0.24363 0.24774 0.25257 0.25779 0.26054 0.26809 0.27287 0.27492 0.28192 0.29147 0.30272 0.30393 0.30449 0.31693 0.32045 0.32828 0.33308 0.34387 0.34825 0.35948 0.36611 0.36963 0.37245 0.37389 0.37816 0.38118 0.39479 0.40350 0.41364 0.42786 0.43515 0.44118 0.44994 0.45230 0.46101 0.47420 0.48372 0.48985 0.50327 0.51118 0.51942 0.53442 0.55238 0.56203 0.57305 0.57687 0.59668 0.61321 0.63857 0.64609 0.65755 0.68664 0.70257 0.71131 0.73081 0.73921 0.75163 0.76877 0.77661 0.79310 0.80297 0.80812 0.82243 0.83888 0.84479 0.85456 0.86501 0.86520 0.87705 0.88146 0.89788 0.90605 0.92170 0.93996 0.95904 0.96116 0.96653 0.97478 0.98698 0.99516 1.00996 1.02672 1.03205 1.05250 1.06533 1.06861 1.07646 1.08768 1.09741 1.10011 1.10902 1.14129 1.14243 1.15152 1.16169 1.19136 1.19688 1.22364 1.23496 1.24201 1.25212 1.27098 1.30911 1.32581 1.33829 1.37362 1.38833 1.40752 1.44528 1.55070 1.58377 1.66795 1.67289 1.72499 1.78491 1.79994 1.89074 2.17331 22.26075 22.35511 22.37931 22.45312 22.48304 22.50638 22.56746 22.60734 22.62748 22.62904 22.63973 22.64478 22.66142 31.48468 31.50541 41.43304 41.49766 41.53683 41.54271 41.54931 52.89976 52.94119 53.05087 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 F F F O O O O O N N C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H -0.172006 -0.133177 -0.172666 -0.321566 -0.404333 -0.230257 -0.337244 -0.234172 -0.407156 -0.391822 -0.383349 -0.404319 -0.137982 -0.429715 0.327008 -0.330118 0.141762 -0.709975 -0.698019 -0.703520 0.345652 0.179550 0.296217 0.220649 0.220618 0.220199 0.232946 0.274073 0.214545 0.216941 0.251005 0.233203 0.356384 0.217726 0.215509 0.278998 0.227531 0.229205 0.208738 0.260502 0.219379 0.217457 0.403107 0.392497 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 F F F O O O O O N N C C C C C C C C C C C C C -0.172006 -0.133177 -0.172666 -0.321566 -0.011837 -0.230257 -0.337244 -0.234172 -0.050772 0.011285 0.057918 0.048825 0.136090 0.001770 0.327008 0.154089 0.141762 0.002258 -0.032545 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