Gaussian 09 GINC-KIMIK2031 CBGUSER 000216226 EM64L-G09RevD.01 22-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 373.2208095999997 0 1 AuxInfo=1/0/N:12,28,18,14,19,23,24,25,26,10,13,17,9,11,15,22,27,16,21,20,1,2,3,7,8,4,5,6/E:(6,7)(8,9)(21,22,23)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,14.3,15.3,16.3,17.3,18.3,19.3,26.1,27.1/rA:49FFFO1O1ONNCCC3CC3C3C3C3CC3C3CC3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s7;s9;s10;s9;s11;s11;s13;s4s7;s16;s14;s15s18;s1s2s3s15;s5s8s17;s8;s22;s22;s23;s24;s6s25s26;s6;s9;s10;s10;s12;s12;s12;s7;s13;s14;s17;s17;s18;s19;s8;s23;s24;s25;s26;s28;s28;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-32318.inp" -scrdir="/scratch/" chk=000216226.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000216226 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 19 19 19 16 16 16 14 14 12 12 12 12 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 18.9984033 18.9984033 18.9984033 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 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 2 2 0 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 1 2 3 4 5 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 12 12 12 13 13 14 14 15 15 16 17 17 17 18 18 19 22 22 23 23 24 24 25 25 26 26 28 28 28 20 20 20 16 21 27 28 9 16 35 21 22 42 10 12 29 11 30 31 13 14 32 33 34 15 36 18 37 19 20 17 21 38 39 19 40 41 23 24 25 43 26 44 27 45 27 46 47 48 49 1.3437 1.345 1.3465 1.2232 1.2154 1.3789 1.4482 1.4907 1.3878 1.0161 1.3969 1.4364 1.0293 1.5466 1.5303 1.1277 1.5035 1.1126 1.1097 1.4016 1.4054 1.0987 1.0967 1.0957 1.403 1.0909 1.3947 1.0932 1.3984 1.5047 1.5158 1.5244 1.1142 1.1116 1.3999 1.0904 1.092 1.4141 1.4037 1.3877 1.0893 1.3964 1.0971 1.4113 1.0883 1.3993 1.0868 1.0977 1.0943 1.0936 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A84 A85 27 9 9 16 21 21 22 7 7 7 10 10 12 9 9 9 11 11 30 10 10 13 9 9 9 32 32 33 11 11 15 11 11 18 13 13 19 4 4 7 16 16 16 21 21 38 14 14 19 15 15 18 1 1 1 2 2 3 5 5 8 8 8 23 22 22 25 22 22 26 23 23 27 24 24 27 6 6 25 6 6 6 47 47 48 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 20 20 20 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 28 28 28 28 16 35 35 22 42 42 10 12 29 12 29 29 11 30 31 30 31 31 13 14 14 32 33 34 33 34 34 15 36 36 18 37 37 19 20 20 7 17 17 21 38 39 38 39 39 19 40 40 18 41 41 2 3 15 3 15 15 8 17 17 23 24 24 25 43 43 26 44 44 27 45 45 27 46 46 25 26 26 47 48 49 48 49 49 117.6191 120.9087 116.9602 121.3696 125.5104 118.5978 115.6929 110.2479 109.1598 107.7797 110.7058 109.4343 109.4585 113.9765 108.6668 109.7295 108.7118 110.528 104.8003 119.5218 121.1248 119.343 111.1369 111.1413 112.8401 107.0006 107.122 107.3071 120.0155 119.8939 120.0904 120.2762 120.0621 119.6449 120.5648 118.3309 121.1035 122.1878 122.0257 115.7858 111.2751 109.074 113.0798 110.3281 108.5306 104.3335 120.573 119.8907 119.5356 119.2272 121.4313 119.3363 103.3834 103.1689 116.6486 103.5322 114.3613 114.1284 124.6244 121.7433 113.6304 117.1567 122.4512 120.3842 119.9397 120.4908 119.5694 119.9924 120.4429 119.5646 119.0344 121.5715 119.3934 119.0904 119.3418 121.5676 112.604 125.8462 121.5498 101.7331 110.3854 110.3153 110.9812 111.0224 111.96 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 28 28 27 27 27 16 16 16 35 35 35 9 9 35 35 22 22 42 42 21 21 42 42 7 7 7 12 12 12 29 29 29 7 7 7 10 10 10 29 29 29 9 9 30 30 31 31 10 10 14 14 10 10 13 13 11 11 36 36 11 11 37 37 13 13 20 20 13 13 13 19 19 19 4 4 4 7 7 7 16 16 38 38 39 39 14 14 40 40 8 8 24 24 8 8 23 23 22 22 43 43 22 22 44 44 23 23 45 45 24 24 46 46 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 22 22 22 22 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 27 27 28 28 28 9 9 9 9 9 9 16 16 16 16 21 21 21 21 22 22 22 22 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 11 11 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 18 18 18 18 19 19 19 19 20 20 20 20 20 20 17 17 17 17 17 17 21 21 21 21 21 21 19 19 19 19 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 27 27 27 27 27 25 26 47 48 49 10 12 29 10 12 29 4 17 4 17 5 17 5 17 23 24 23 24 11 30 31 11 30 31 11 30 31 32 33 34 32 33 34 32 33 34 13 14 13 14 13 14 15 36 15 36 18 37 18 37 19 20 19 20 19 40 19 40 18 41 18 41 1 2 3 1 2 3 21 38 39 21 38 39 5 8 5 8 5 8 15 41 15 41 25 43 25 43 26 44 26 44 27 45 27 45 27 46 27 46 6 26 6 26 6 25 6 25 -177.844 2.2202 178.8163 60.956 -63.3062 108.0882 -130.1004 -11.2996 -62.0489 59.7625 178.5632 4.8633 -174.8279 174.5628 -5.1285 3.8115 -176.6768 178.4523 -2.036 -173.8172 7.1991 11.4041 -167.5796 -56.2416 -177.6307 68.3144 -177.1327 61.4781 -52.5767 62.1364 -59.2528 -173.3076 57.7356 176.7869 -62.6179 179.2698 -61.6788 58.9164 -60.0136 59.0377 179.633 134.6781 -46.5036 -103.9577 74.8606 10.5504 -170.6312 178.7301 -1.4485 -0.1094 179.712 -178.7355 2.7588 0.0849 -178.4208 0.167 179.8471 -179.654 0.0261 -0.1169 -179.8207 178.395 -1.3088 -0.1962 178.9656 -179.8674 -0.7055 177.3297 -61.9052 57.0596 -2.992 117.7731 -123.2621 -87.4794 34.4651 150.0646 92.2124 -145.8431 -30.2436 -123.3083 57.1642 115.4777 -64.0497 1.7355 -177.7919 0.1713 -179.0084 179.8761 0.6965 -178.0458 2.0591 0.9601 -178.935 177.9636 -2.0615 -0.9882 178.9867 -0.2089 -179.8871 179.6873 0.009 0.2646 -179.6147 -179.7106 0.4102 179.5405 -0.5205 -0.7741 179.1649 -179.576 0.4935 0.3005 -179.63 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 258 294 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 49 49 49 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= 22155 NPrTT= 114177 LenC2= 18908 LenP2D= 58302. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 322 RedAO= T EigKep= 4.99D-04 NBF= 322 NBsUse= 322 1.00D-06 EigRej= -1.00D+00 NBFU= 322 Using GEDIIS/GDIIS optimizer. local minimum Step number 60 out of a maximum of 258 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00017 0.00058 0.00084 0.00311 0.00369 0.00502 0.00574 0.00768 0.00967 0.01009 0.01251 0.01366 0.01516 0.01758 0.01785 0.01822 0.01951 0.01956 0.02021 0.02076 0.02087 0.02092 0.02103 0.02110 0.02128 0.02141 0.02159 0.02212 0.02291 0.02461 0.02529 0.03145 0.03541 0.03825 0.04054 0.04283 0.04795 0.05122 0.05469 0.05527 0.05603 0.06140 0.06406 0.09419 0.09795 0.09963 0.10261 0.10589 0.11448 0.13100 0.14447 0.15052 0.15439 0.15540 0.15703 0.15905 0.15919 0.15980 0.15996 0.16003 0.16011 0.16015 0.16040 0.16082 0.16152 0.16202 0.16357 0.17611 0.18268 0.19745 0.20854 0.21708 0.22022 0.22204 0.22542 0.22748 0.23070 0.23402 0.23428 0.23735 0.23957 0.24306 0.24682 0.25004 0.25279 0.25422 0.26489 0.27436 0.28081 0.28903 0.29493 0.30447 0.30860 0.31536 0.31903 0.32299 0.32365 0.32435 0.32695 0.33451 0.33829 0.33855 0.33927 0.34042 0.34244 0.34331 0.34374 0.34395 0.34486 0.34733 0.34781 0.34844 0.34943 0.35000 0.35290 0.35454 0.36790 0.38884 0.40527 0.41275 0.41721 0.42115 0.42343 0.43170 0.44277 0.44692 0.44837 0.45055 0.45231 0.45547 0.45988 0.46285 0.46626 0.47774 0.48716 0.50263 0.51060 0.53094 0.62547 0.78998 0.93221 RFO step: Lambda=-6.09063583D-08. 1 2 0.00131177 0.00000090 0.00000059 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 R44 R45 R46 R47 R48 R49 R50 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 A84 A85 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 2.67281 2.68127 2.69923 2.42448 2.39908 2.65708 2.76616 2.79884 2.59706 1.93255 2.60530 2.69110 1.96209 2.93075 2.91941 2.08662 2.88392 2.09663 2.09611 2.67414 2.68283 2.08499 2.08804 2.09168 2.67066 2.07128 2.66932 2.07007 2.67111 2.83602 2.88837 2.93464 2.09540 2.08330 2.66469 2.06870 2.06741 2.69042 2.67891 2.65187 2.07297 2.66992 2.06303 2.67933 2.06741 2.67530 2.06772 2.07865 2.09331 2.09325 2.04614 2.14955 2.06007 2.07352 2.23762 1.99309 2.05113 1.94393 1.92838 1.83291 1.93757 1.91988 1.89794 2.03411 1.86353 1.90275 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2.09663 2.09612 2.67422 2.68276 2.08499 2.08805 2.09169 2.67052 2.07128 2.66933 2.07009 2.67119 2.83607 2.88838 2.93459 2.09539 2.08330 2.66467 2.06869 2.06741 2.69042 2.67891 2.65187 2.07297 2.66993 2.06303 2.67933 2.06741 2.67530 2.06772 2.07865 2.09331 2.09326 2.04611 2.14959 2.06001 2.07355 2.23764 1.99305 2.05116 1.94393 1.92838 1.83283 1.93759 1.91987 1.89800 2.03404 1.86346 1.90279 1.90360 1.90751 1.84269 2.07607 2.14062 2.06591 1.93016 1.92867 1.94295 1.88821 1.89115 1.88093 2.10714 2.09219 2.08383 2.10744 2.10042 2.07515 2.10607 2.08308 2.09342 2.12605 2.12897 2.02805 2.03385 1.87715 1.95843 1.86439 1.85180 1.87013 2.10582 2.08863 2.08870 2.07396 2.10076 2.10834 1.86180 1.84285 1.97380 1.83801 1.96913 1.96735 2.19845 2.08420 1.99952 2.04678 2.15667 2.07974 2.10711 2.09009 2.08598 2.09631 2.08052 2.10636 2.09390 2.11613 2.07316 2.10029 2.07016 2.11273 2.01351 2.18066 2.08902 1.83606 1.94348 1.94375 1.91446 1.91425 1.91055 -3.14159 -0.00066 3.13819 1.06549 -1.07241 2.14317 -1.97797 0.06569 -1.00815 1.15390 -3.08563 -0.03987 3.08628 3.11152 -0.04551 0.01417 3.10702 3.09841 -0.09193 3.11706 -0.02672 0.03447 -3.10932 -0.97721 -3.10886 1.19140 -3.13404 1.01750 -0.96542 1.04755 -1.08410 -3.06703 1.00641 3.09672 -1.09696 -3.11108 -1.02077 1.06874 -0.99657 1.09374 -3.09994 2.66259 -0.51639 -1.51010 1.59410 0.49639 -2.68259 3.10295 -0.04732 -0.00287 3.13005 -3.10687 0.05552 -0.00246 -3.12325 0.00335 -3.10057 -3.12961 0.04966 0.00742 -3.12551 3.12851 -0.00442 0.00154 3.12656 3.10524 -0.05293 -2.69732 -0.58223 1.49699 0.48167 2.59676 -1.60720 -0.78962 1.30151 -2.92925 2.36744 -1.82461 0.22781 -2.59337 0.59352 1.59184 -1.50445 -0.39911 2.78778 -0.00687 -3.13182 3.12606 0.00111 3.13968 0.00114 0.00018 -3.13837 -3.13962 0.00383 -0.00026 -3.13999 0.00056 -3.14015 3.13910 -0.00160 -0.00038 -3.14129 3.13932 -0.00158 3.13977 -0.00120 -0.00270 3.13953 -3.13978 0.00111 0.00110 -3.14119 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000078 0.000012 0.005282 0.001312 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.182645e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 1 2 3 4 5 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 12 12 12 13 13 14 14 15 15 16 17 17 17 18 18 19 22 22 23 23 24 24 25 25 26 26 28 28 28 20 20 20 16 21 27 28 9 16 35 21 22 42 10 12 29 11 30 31 13 14 32 33 34 15 36 18 37 19 20 17 21 38 39 19 40 41 23 24 25 43 26 44 27 45 27 46 47 48 49 1.4144 1.4189 1.4284 1.283 1.2695 1.4061 1.4638 1.4811 1.3743 1.0227 1.3787 1.4241 1.0383 1.5509 1.5449 1.1042 1.5261 1.1095 1.1092 1.4151 1.4197 1.1033 1.1049 1.1069 1.4133 1.0961 1.4125 1.0954 1.4135 1.5008 1.5285 1.5529 1.1088 1.1024 1.4101 1.0947 1.094 1.4237 1.4176 1.4033 1.097 1.4129 1.0917 1.4178 1.094 1.4157 1.0942 1.1 1.1077 1.1077 -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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A84 A85 27 9 9 16 21 21 22 7 7 7 10 10 12 9 9 9 11 11 30 10 10 13 9 9 9 32 32 33 11 11 15 11 11 18 13 13 19 4 4 7 16 16 16 21 21 38 14 14 19 15 15 18 1 1 1 2 2 3 5 5 8 8 8 23 22 22 25 22 22 26 23 23 27 24 24 27 6 6 25 6 6 6 47 47 48 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 20 20 20 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 28 28 28 28 16 35 35 22 42 42 10 12 29 12 29 29 11 30 31 30 31 31 13 14 14 32 33 34 33 34 34 15 36 36 18 37 37 19 20 20 7 17 17 21 38 39 38 39 39 19 40 40 18 41 41 2 3 15 3 15 15 8 17 17 23 24 24 25 43 43 26 44 44 27 45 45 27 46 46 25 26 26 47 48 49 48 49 49 117.2351 123.1602 118.0334 118.804 128.2063 114.1957 117.5208 111.379 110.4881 105.0178 111.0144 110.0009 108.744 116.5458 106.7722 109.0196 109.0691 109.2892 105.5743 118.9482 122.6525 118.3652 110.5912 110.5028 111.3221 108.1873 108.3546 107.7708 120.7315 119.8731 119.3934 120.7486 120.345 118.8961 120.6697 119.3374 119.9576 121.8099 121.9774 116.2067 116.5207 107.5538 112.2164 106.8281 106.0975 107.1507 120.6559 119.6687 119.6737 118.8276 120.361 120.8043 106.6695 105.5855 113.0957 105.3101 112.8306 112.7136 125.9599 119.4194 114.5637 117.2713 123.5684 119.1602 120.7286 119.7542 119.517 120.1098 119.2047 120.6855 119.9714 121.2445 118.7841 120.3379 118.6116 121.0506 115.3643 124.9436 119.6921 105.1965 111.3547 111.3682 109.6892 109.6793 109.4672 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 28 28 27 27 27 16 16 16 35 35 35 9 9 35 35 22 22 42 42 21 21 42 42 7 7 7 12 12 12 29 29 29 7 7 7 10 10 10 29 29 29 9 9 30 30 31 31 10 10 14 14 10 10 13 13 11 11 36 36 11 11 37 37 13 13 20 20 13 13 13 19 19 19 4 4 4 7 7 7 16 16 38 38 39 39 14 14 40 40 8 8 24 24 8 8 23 23 22 22 43 43 22 22 44 44 23 23 45 45 24 24 46 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 22 22 22 22 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 27 27 28 28 28 9 9 9 9 9 9 16 16 16 16 21 21 21 21 22 22 22 22 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 11 11 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 18 18 18 18 19 19 19 19 20 20 20 20 20 20 17 17 17 17 17 17 21 21 21 21 21 21 19 19 19 19 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 27 27 27 27 25 26 47 48 49 10 12 29 10 12 29 4 17 4 17 5 17 5 17 23 24 23 24 11 30 31 11 30 31 11 30 31 32 33 34 32 33 34 32 33 34 13 14 13 14 13 14 15 36 15 36 18 37 18 37 19 20 19 20 19 40 19 40 18 41 18 41 1 2 3 1 2 3 21 38 39 21 38 39 5 8 5 8 5 8 15 41 15 41 25 43 25 43 26 44 26 44 27 45 27 45 27 46 27 46 6 26 6 26 6 25 6 -180.0329 -0.0706 179.8359 61.081 -61.4139 122.7639 -113.3613 3.7302 -57.8151 66.0597 -176.8488 -2.3028 176.815 178.2805 -2.6018 0.8354 178.0551 177.5263 -5.2541 178.5344 -1.5971 1.9382 -178.1934 -55.9421 -178.0829 68.3076 -179.5181 58.341 -55.2685 60.0738 -62.0671 -175.6766 57.6851 177.4514 -62.8291 -178.2304 -58.464 61.2554 -57.0802 62.6862 -177.5944 152.5743 -29.5856 -86.4953 91.3447 28.4626 -153.6973 177.7736 -2.74 -0.1597 179.3267 -177.9959 3.184 -0.1439 -178.964 0.1868 -177.6498 -179.302 2.8614 0.427 -179.0847 179.2639 -0.2478 0.092 179.1375 177.9152 -3.0393 -154.6985 -33.5082 85.6219 27.4493 148.6396 -92.2303 -45.2319 74.5837 -167.8167 135.652 -104.5325 13.0671 -148.5776 34.0059 91.2181 -86.1984 -22.8571 159.7264 -0.3958 -179.4369 179.1158 0.0748 179.8825 0.0578 0.008 -179.8167 -179.8761 0.2238 -0.01 -179.91 0.0311 -179.9136 179.8562 -0.0886 -0.0272 -179.9846 179.8714 -0.086 179.8965 -0.068 -0.1574 179.8781 -179.8946 0.0662 0.0617 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 373.2208095999997 AuxInfo=1/0/N:12,28,18,14,19,23,24,25,26,10,13,17,9,11,15,22,27,16,21,20,1,2,3,7,8,4,5,6/E:(6,7)(8,9)(21,22,23)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,14.3,15.3,16.3,17.3,18.3,19.3,26.1,27.1/rA:49FFFO1O1ONNCCC3CC3C3C3C3CC3C3CC3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s7;s9;s10;s9;s11;s11;s13;s4s7;s16;s14;s15s18;s1s2s3s15;s5s8s17;s8;s22;s22;s23;s24;s6s25s26;s6;s9;s10;s10;s12;s12;s12;s7;s13;s14;s17;s17;s18;s19;s8;s23;s24;s25;s26;s28;s28;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.109819 0.000000 2.107892 2.114175 0.000000 7.350243 6.791422 7.525677 0.000000 5.838096 4.572958 6.356369 4.338761 0.000000 4.200777 5.446766 6.299174 8.273042 6.529973 0.000000 7.075619 5.962916 6.712285 2.287141 3.923343 8.939632 0.000000 5.523410 5.051190 6.395440 3.128804 2.314677 5.583293 3.924055 0.000000 7.279448 6.369964 6.646590 2.817439 5.241905 9.525629 1.490718 4.937151 0.000000 6.185364 5.352900 5.294914 3.794177 5.425929 8.959192 2.491968 5.168604 1.546568 0.000000 4.853639 4.321686 4.293110 3.648893 4.850599 7.506797 2.975794 4.259420 2.557790 1.503524 0.000000 8.582152 7.503187 7.710986 3.998955 6.302380 11.010524 2.462007 6.301221 1.530298 2.531260 3.891909 0.000000 3.690745 3.004785 2.964559 4.717981 4.682767 6.846649 3.851039 4.451951 3.724974 2.510369 1.401619 4.931076 0.000000 5.061400 4.993411 4.992482 3.103699 5.082301 7.031173 3.403856 3.829985 3.045409 2.533782 1.405360 4.512746 2.422829 0.000000 2.425611 2.396428 2.394547 5.243475 4.763165 5.541136 4.846588 4.252646 4.885788 3.802092 2.429085 6.212022 1.403028 2.792159 0.000000 7.098200 6.209600 7.141662 1.223242 3.468760 8.294587 1.387819 2.934696 2.504734 3.478125 3.472279 3.611983 4.347935 3.382761 5.011178 0.000000 7.225507 6.177890 7.507840 2.400143 2.398062 7.960815 2.460500 2.445849 3.858603 4.675977 4.498931 4.816502 5.026137 4.473465 5.482100 1.515837 0.000000 4.229734 4.649434 4.673227 3.858662 5.155047 5.775656 4.495799 3.601154 4.385837 3.812376 2.428279 5.880173 2.795413 1.394680 2.413900 4.200813 4.979812 0.000000 2.830493 3.470023 3.503225 4.886571 5.003208 4.889077 5.123921 3.832034 5.161260 4.318574 2.815278 6.620097 2.432966 2.427146 1.398380 4.954671 5.465605 1.399911 0.000000 1.343738 1.345002 1.346530 6.597812 5.231129 5.236466 6.013477 5.141661 6.163322 5.005323 3.792714 7.385959 2.497287 4.296553 1.504724 6.230687 6.466223 3.804705 2.528565 0.000000 6.015539 5.038573 6.571622 3.217071 1.215411 6.556108 3.295421 1.396854 4.584695 4.951582 4.355986 5.755909 4.505634 4.326006 4.626963 2.509697 1.524432 4.452659 4.604622 5.410120 0.000000 4.600188 4.500973 5.872915 4.384517 2.927557 4.151138 5.102548 1.436412 5.972833 5.890444 4.712991 7.406464 4.566381 4.249010 3.928828 4.268016 3.828380 3.561721 3.370483 4.539665 2.519005 0.000000 4.885370 5.346027 6.393727 4.867763 4.315562 3.608113 6.017942 2.432509 6.692778 6.586072 5.300088 8.185927 5.260999 4.511064 4.431997 5.081354 4.854454 3.520624 3.464719 5.093981 3.753822 1.414082 0.000000 3.927068 3.622823 5.291361 5.449715 2.823327 3.713927 5.677988 2.489438 6.591364 6.300895 5.115218 7.962169 4.586246 4.975084 3.822772 5.089974 4.504990 4.284994 3.643068 3.963087 3.004865 1.403664 2.444955 0.000000 4.544652 5.435940 6.363606 6.197303 5.284756 2.321434 7.231221 3.712354 7.830757 7.528911 6.132562 9.342286 5.863998 5.391625 4.773169 6.392942 6.157875 4.190592 3.789073 5.114302 4.936286 2.425700 1.387684 2.816713 0.000000 3.486874 3.748046 5.250264 6.672465 4.159460 2.473692 6.957066 3.756721 7.750455 7.285371 5.977660 9.152958 5.268652 5.791105 4.213563 6.407147 5.893143 4.855530 3.954821 3.984744 4.399341 2.424840 2.817041 1.396404 2.452816 0.000000 3.830338 4.702612 5.802000 6.975421 5.206024 1.378895 7.627024 4.213455 8.290824 7.830355 6.421920 9.767645 5.851482 5.958544 4.656375 6.950065 6.582338 4.798159 4.005873 4.578633 5.181065 2.778403 2.412138 2.409959 1.411295 1.399277 0.000000 4.176757 5.341238 6.228102 9.277243 7.008509 1.448160 9.661695 6.490906 10.274853 9.590049 8.169491 11.708682 7.300629 7.906423 5.989317 9.150773 8.740752 6.720152 5.634439 5.320272 7.262972 5.069896 4.825534 4.267990 3.661587 2.873922 2.418671 0.000000 7.569405 6.935221 7.124593 2.347405 5.694907 9.503471 2.126148 4.931987 1.127667 2.196375 2.840316 2.182468 4.189140 2.796101 5.168087 2.560322 4.066653 4.119224 5.148760 6.572786 4.841039 5.977060 6.485314 6.798292 7.651042 7.925242 8.289168 10.384076 0.000000 6.678211 6.055857 5.629159 4.491697 6.518146 9.601123 3.444224 6.102252 2.175146 1.112610 2.138178 2.773277 3.118691 2.930469 4.339666 4.383324 5.687122 4.201708 4.783805 5.533293 6.001823 6.762058 7.314052 7.212587 8.194351 8.108559 8.546797 10.249594 2.506896 0.000000 6.223969 5.087727 5.082960 4.575857 5.426221 9.287098 2.811920 5.620210 2.186772 1.109681 2.159189 2.717624 2.597859 3.442966 3.997466 4.002345 4.976215 4.584781 4.815767 4.939996 5.186400 6.298461 7.152058 6.490398 8.043112 7.464327 8.169091 9.769635 3.114754 1.760702 0.000000 9.394493 8.297517 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4.634220 4.545813 4.935568 3.795870 4.349786 0.000000 9.157935 8.759285 9.829381 2.855489 2.938874 8.409228 3.064662 2.917261 4.386140 5.553273 5.784632 4.947426 6.776530 5.515503 7.433626 2.141967 1.108837 6.302953 7.232110 8.682814 2.153642 4.245434 5.188194 4.990537 6.510060 6.359383 7.018000 9.192150 4.509866 6.460249 5.803570 4.525017 5.976928 5.175877 3.184040 7.256575 4.994881 0.000000 7.724917 7.208046 8.505442 3.359562 2.519426 8.781978 2.573724 3.331553 4.053538 4.799176 4.846824 4.837403 5.562225 4.823224 6.174913 2.196768 1.102435 5.514760 6.163754 7.275853 2.139250 4.625337 5.753344 5.140160 7.035935 6.550097 7.383328 9.437007 4.485262 5.851202 4.836126 4.796131 5.896857 4.827325 2.249911 5.951362 4.656412 1.779279 0.000000 4.873486 5.782783 5.366465 4.399190 5.762000 7.126070 5.041676 4.576564 5.096230 4.756348 3.449352 6.617372 3.908977 2.173584 3.424806 4.744888 5.472638 1.094710 2.171438 4.691864 5.104351 4.762352 4.754645 5.509426 5.484954 6.152207 6.145169 8.066697 4.680852 5.196258 5.560430 7.082306 6.943563 7.213834 5.611629 5.004886 2.483759 6.434090 5.857678 0.000000 2.504876 4.017718 3.426236 6.426786 6.848148 8.606191 6.306166 6.424802 6.360055 5.476403 3.951356 7.831948 3.447499 3.447077 2.181304 6.377279 6.902048 2.182956 1.094027 2.739773 6.559533 6.595647 6.863014 6.945442 7.436491 7.514136 7.748059 9.241452 6.303745 5.910624 5.925042 8.533861 8.128407 8.155000 6.541683 4.343995 4.339223 7.985149 6.911654 2.512326 0.000000 8.272074 8.502028 8.976545 1.863520 3.224684 6.155465 3.731177 1.038294 4.589668 5.515118 5.197485 5.698962 6.287745 4.256703 6.575021 2.407419 2.495835 4.670919 5.870456 7.963481 2.037684 2.114818 2.579571 3.411883 3.980350 4.567254 4.797688 7.192499 4.129188 6.259288 6.207282 5.469412 6.450370 6.335269 4.388651 7.124905 3.532732 2.878217 3.507753 4.367116 6.451052 0.000000 9.132726 9.823195 9.857748 3.668702 4.909717 4.551490 5.824566 2.639304 6.356120 7.133757 6.591071 7.499838 7.636868 5.329995 7.637894 4.598267 4.815136 5.334168 6.592420 9.004211 4.015449 2.186421 1.096968 3.444836 2.165517 3.917140 3.434853 5.853840 5.614418 7.675050 7.999654 7.262692 8.045307 8.297555 6.589002 8.619410 4.563167 5.096946 5.798586 4.583651 6.914487 2.332511 0.000000 8.445975 9.153040 9.970017 5.429458 2.220529 4.676471 6.385876 2.747665 7.598934 8.139749 7.414103 8.793883 7.949698 6.564423 7.735011 5.292909 4.314781 6.300199 6.936526 8.712842 2.775422 2.170655 3.437161 1.091710 3.923344 2.182267 3.446465 4.966808 7.463085 9.086790 8.542547 8.688347 9.688247 9.119230 6.533913 8.748332 6.365899 4.727693 4.658828 5.886992 7.051203 3.771985 4.343712 0.000000 10.208571 11.339044 11.165723 6.158920 6.446670 2.565944 8.229540 4.612007 8.763454 9.377238 8.610204 9.971728 9.468286 7.249881 9.160826 7.016250 7.037252 6.846472 7.908333 10.369449 5.915396 3.455798 2.181470 3.925542 1.094026 3.433796 2.168168 4.026031 8.010199 9.886449 10.251800 9.767312 10.475809 10.766500 8.935695 10.517080 6.655099 7.322840 7.931562 5.867243 7.903121 4.680642 2.511299 5.017242 0.000000 9.592038 10.753679 11.257480 7.332532 4.714223 2.793732 8.621425 4.661143 9.689357 10.150994 9.244071 10.964226 9.711506 8.190142 9.232782 7.475514 6.688855 7.615095 8.189734 10.108967 5.138723 3.434303 3.914229 2.161949 3.449660 1.094189 2.190766 2.588215 9.386687 11.006602 10.667451 10.855122 11.771437 11.397050 8.879841 10.611466 7.989357 7.054628 7.124217 6.926865 8.017187 5.527904 5.011192 2.494055 4.346298 0.000000 11.829919 13.382421 13.384798 9.888163 8.246350 2.048598 11.572523 7.542812 12.394756 12.817019 11.802136 13.710746 12.293349 10.537178 11.633447 10.379094 9.894021 9.760086 10.360156 12.473006 8.405655 6.121907 5.717049 5.370965 4.434934 3.963597 3.329089 1.099976 11.856223 13.496104 13.512460 13.578053 14.360672 14.321302 12.018584 13.305132 10.259558 10.217986 10.500431 8.814185 9.969620 8.125869 6.600085 6.063780 4.496853 3.681867 0.000000 10.285024 11.822379 11.969297 9.002358 6.934537 2.133224 10.436078 6.548045 11.328734 11.640273 10.561956 12.696119 10.932648 9.382375 10.225940 9.325492 8.763325 8.548430 9.015791 10.984144 7.236715 5.186281 5.118882 4.219903 4.091551 2.872011 2.771857 1.107732 10.908439 12.388011 12.249905 12.654404 13.393566 13.215624 10.784497 11.904952 9.237280 9.207706 9.241319 7.692477 8.600300 7.254959 6.121751 4.752401 4.523038 2.377056 1.805012 0.000000 11.595549 12.930523 13.222639 9.109994 6.953050 2.133365 10.686284 6.552972 11.665854 12.197648 11.290700 12.912919 11.821165 10.117704 11.288541 9.457717 8.762460 9.489690 10.126668 12.171727 7.249500 5.191453 5.122048 4.226187 4.092980 2.877640 2.774415 1.107698 11.224607 12.973964 12.808238 12.718873 13.662616 13.443895 11.044391 12.776130 9.814631 8.993837 9.318116 8.651140 9.862226 7.266598 6.123520 4.760263 4.521952 2.384055 1.804875 1.808847 0.000000 0.1937578 0.0798661 0.0632209 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= 307 307 309 309 309 MxSgAt= 49 MxSgA2= 49. 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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= 22155 NPrTT= 114177 LenC2= 17000 LenP2D= 51183. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 322 RedAO= T EigKep= 5.31D-04 NBF= 322 NBsUse= 322 1.00D-06 EigRej= -1.00D+00 NBFU= 322 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= 307 307 308 308 308 MxSgAt= 49 MxSgA2= 49. 1 Closed 1 0 1 -1407.22493380105 -1407.18753639338 0.037397407665 -1407.58485813141 -0.397321738030 -1407.57797308603 0.006885045385 -1407.73319230986 -0.155219223828 -1407.75721133227 -0.024019022419 -1407.75809891684 -0.000887584567 -1407.75841173540 -0.000312818556 -1407.75842308616 -0.000011350767 -1407.75821134326 0.000211742900 -1407.75821598337 -0.000004640108 -1407.75821173098 0.000004252390 -1407.75821874923 -0.000007018250 -1407.75821889771 -0.000000148480 -1407.75821890336 -0.000000005650 -1407.75821890389 -0.000000000531 -1407.75821890388 0.000000000014 -1407.75821890398 -0.000000000101 -1407.75821890 18 1.402700509837e+03 -8.903785115684e+03 3.290669406137e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 333564 IEndB= 333564 NGot= 939524096 MDV= 939311179 LenX= 939311179 LenY= 939207054 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. 1.36639028e+00 5.20121907e-01 2.08096710e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 9 9 9 8 8 8 7 7 6 6 6 6 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 -0.055614244 -0.013630487 0.044355572 -0.012675049 0.041269667 -0.062080141 0.052197414 -0.052853804 -0.009308212 -0.001573526 0.006257078 0.071125931 -0.023798067 -0.020755274 -0.066778885 -0.006682593 -0.005096310 0.007123481 0.003142201 -0.003909598 0.014192941 -0.004047388 -0.004127120 -0.000423342 0.000116845 0.003820066 0.001589087 0.009968373 -0.003805429 0.000387036 0.003788728 -0.000839292 -0.006452438 0.005631626 0.005906493 0.004088033 0.000290807 -0.001646647 -0.002719580 0.005096197 0.004480741 0.006053668 -0.007074047 -0.006891291 -0.002716650 0.007733579 -0.001981932 -0.062295787 0.002637929 0.021457659 -0.009208206 -0.003161642 0.001343810 0.008253422 -0.008778873 -0.004514391 0.004769692 0.015938832 0.024380632 0.024787137 0.015939481 0.017057112 0.063749496 0.012999125 0.014563959 0.000133917 0.003299470 0.004449020 0.000058965 0.004624416 0.002425335 -0.014834434 0.000501904 0.000876891 0.000115446 -0.003738467 -0.003524946 -0.001140143 -0.001713177 0.000516728 0.011803568 -0.004737985 -0.002941100 0.011871853 -0.002728063 -0.000489574 -0.015753585 0.000633768 0.003254158 -0.000221217 -0.001408437 0.001688330 0.000137342 -0.000881539 0.003834279 0.001017232 0.003804657 -0.003752745 0.002809458 -0.001599490 -0.003298610 -0.006854915 -0.002455490 0.001688391 -0.005249862 0.001269319 -0.001072827 -0.003122024 -0.000034154 -0.000080931 0.000824259 0.001933158 -0.006890324 0.002663621 -0.001182501 -0.007284770 0.003616653 -0.001457458 0.000658673 0.002528357 -0.001530652 -0.001785139 -0.001593411 0.001468575 0.001019757 -0.005252860 0.002592862 0.003449754 0.003163887 -0.000713369 0.000107956 0.005584488 -0.001991137 -0.001532839 0.002504386 -0.001341750 -0.002671930 -0.003200561 -0.003437307 -0.004926174 -0.005855048 0.003296375 -0.005356657 -0.006113474 -0.004549236 0.001153653 -0.008134149 0.071125931 0.016636038 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1407.79413767737 -1407.79415225721 -0.000014579840 -1407.79415184213 0.000000415083 -1407.79415235824 -0.000000516116 -1407.79415236352 -0.000000005279 -1407.79415236659 -0.000000003070 -1407.79415236694 -0.000000000344 -1407.79415236697 -0.000000000032 -1407.79415236696 0.000000000006 -1407.79415237 9 1.401159917181e+03 -8.304318763378e+03 2.991572534116e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 333564 IEndB= 333564 NGot= 939524096 MDV= 939311179 LenX= 939311179 LenY= 939207054 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 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22.043807 15.964918 15.958207 15.958284 15.959573 15.957107 15.953291 15.958356 15.956859 15.955509 15.954043 15.953327 15.954599 15.956135 15.955175 15.954000 15.956298 15.954861 15.954608 15.954724 15.954327 3.299212 3.871760 3.883204 2.408239 2.538419 2.474495 2.067928 2.133578 1.538554 1.597463 1.555470 1.714405 1.605611 1.591025 1.610294 1.689035 1.728452 2.048956 1.676465 1.645338 1.778199 1.554176 1.573453 1.764187 1.634803 1.997200 2.573391 2.208120 1.600037 1.284466 1.493543 1.649970 1.342254 1.420250 1.246045 1.417258 1.386611 1.449273 1.406527 1.157068 1.290733 1.237452 1.294177 3.027477 3.000021 1.417821 1.400347 1.518763 1.525177 1.624825 1.434503 2.584115 2.025148 2.744170 2.069167 1.700428 1.717996 3.410408 1.954356 1.587480 1.620811 1.316962 1.432351 1.619951 1.503582 1.654475 2.059399 1.312985 1.883873 1.343997 2.117198 2.108509 1.176496 2.392169 1.792513 1.682269 1.447332 2.071970 1.976339 1.387913 1.942111 1.300022 3.164155 2.368761 3.793738 1.887877 1.263936 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2.877784 2.736509 2.774645 2.842874 2.611764 2.740665 2.804716 2.839086 2.683735 2.785561 2.493419 2.939634 3.197698 2.946286 2.933878 3.013495 2.863660 2.890946 2.855542 2.786918 2.967734 3.214070 2.956855 2.787349 2.905711 3.098840 2.709149 2.968490 2.830125 2.837461 2.940470 2.837895 2.502351 3.025692 2.893629 3.008024 2.781049 2.773591 3.054861 2.899524 3.194132 2.847738 2.838149 3.119382 3.088408 2.741054 2.799411 3.034736 2.923324 2.751521 2.782501 2.755299 2.731596 2.806637 2.811550 2.840066 2.920379 3.207099 3.562676 3.055384 3.304959 3.433855 5.084190 5.198542 5.432804 6.250148 6.354095 6.449988 57.404678 57.409397 57.407088 57.397121 57.397359 57.416539 57.390801 57.406096 57.409838 57.408352 57.407870 57.383934 57.394055 57.391944 57.394138 57.384523 57.398263 57.397550 57.383436 57.382855 80.073030 80.072282 105.845059 105.842451 105.842469 135.441177 135.438416 135.432575 1.401159917181D+03 PT46337.500S 2017-11-22T22:56:40.000+01:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 F F F O O O N N C C C C 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 -0.145971 -0.143465 -0.146190 -0.263005 -0.221979 -0.259900 -0.382451 -0.472024 -0.052072 -0.576273 0.584419 -0.726481 -0.574205 -0.385290 0.271059 0.269034 -0.685931 -0.234101 -0.383761 0.234019 0.206506 0.515781 -0.441679 -0.352017 -0.363052 -0.361017 0.315054 -0.542985 0.250544 0.227679 0.209467 0.243839 0.223789 0.208972 0.302787 0.262734 0.263847 0.264511 0.245560 0.242306 0.287261 0.335011 0.237779 0.305926 0.259655 0.250410 0.241473 0.232962 0.221467 0.00000 -18.73682 -14.05623 -14.03116 -10.15150 -10.03193 -10.00850 -9.96868 -9.95883 -9.94988 -9.94784 -9.94519 -9.94205 -9.93434 -9.93380 -9.93300 -9.93111 -9.92783 -9.92591 -9.91367 -9.90805 -9.90355 -9.90283 -9.89846 -1.18557 -1.11253 -1.10403 -0.97511 -0.96327 -0.94813 -0.87559 -0.85630 -0.81205 -0.76953 -0.75656 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2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 N 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 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 25 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 26 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 27 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 28 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 46 H 1S 2S 47 H 1S 2S 48 H 1S 2S 49 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 N 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 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|27 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|28 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S|49 H 1S|2S 1.13103 0.86124 1.03056 0.91186 1.20681 1.31529 1.38831 0.38783 0.43854 0.49248 1.13103 0.86124 1.02990 0.91387 1.34390 1.39808 1.16783 0.46614 0.49094 0.36706 1.13104 0.86124 1.03110 0.91349 1.27338 1.27823 1.35263 0.42946 0.42456 0.47268 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0.18358 0.17264 0.51115 0.23169 0.50803 0.25439 0.51201 0.28079 0.50901 0.25007 0.50880 0.26856 0.50947 0.28752 0.49401 0.20421 0.51285 0.22563 0.51299 0.21361 0.50075 0.22850 0.50740 0.24662 0.51415 0.24128 0.51148 0.22171 0.47019 0.16283 0.51491 0.24966 0.50567 0.19012 0.51172 0.23876 0.51542 0.24440 0.51320 0.24357 0.51174 0.26741 0.51171 0.26710 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 F F F O O O N N C C C C 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 -0.163934 -0.170000 -0.167825 -0.337439 -0.268318 -0.266870 -0.376993 -0.454118 -0.073748 -0.535758 0.532856 -0.695297 -0.526902 -0.397075 0.290477 0.313528 -0.654654 -0.229965 -0.357535 0.249863 0.186672 0.472837 -0.435843 -0.355053 -0.330701 -0.342710 0.317746 -0.538147 0.257155 0.237582 0.207199 0.240925 0.222640 0.203005 0.301787 0.261514 0.273404 0.270753 0.245987 0.244572 0.266804 0.366974 0.235426 0.304217 0.249522 0.240182 0.243227 0.220842 0.221189 0.00000 1.10712690e+00 1.43743689e+00 4.68306707e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.8140 3.6536 1.1903 4.7628 -133.1657 -178.5192 -173.8615 30.6788 0.0653 -12.2475 28.6831 -16.6704 -12.0127 30.6788 0.0653 -12.2475 -223.0605 151.6523 89.7432 -82.3654 56.5794 -0.1583 -6.6140 35.0145 53.7690 -45.5690 -10737.0601 -6292.5244 -2151.5975 1765.8132 1514.2012 1619.2721 -863.7932 1442.0811 -622.2668 -3444.8767 -2667.0081 -1467.9280 -336.9098 575.7969 520.0190 0 -1407.7941524 3.602E-9 1.579E-5 21.3251904,-12.3940152,-8.9311752,22.8089658,0.0485597,-9.1057267 C01 [X(C20H21F3N2O3)] 1.1071269 1.4374369 0.4683067 @ -0.000005729 0.000006820 0.000006040 0.000031380 0.000022469 -0.000031633 -0.000042629 0.000051168 -0.000037642 0.000011958 0.000013834 0.000020472 -0.000000156 0.000004893 -0.000012402 -0.000004716 -0.000002850 -0.000003517 -0.000011267 0.000018087 0.000024197 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-0.000001283 -0.000001430 0.000007354 -0.000001879 -0.000002494 0.000008817 -0.000006344 0.000006623 0.000001593 0.000007643 -0.000004836 -0.000001908 -0.000001886 0.000008234 0.000004220 0.000000816 0.000002059 -0.000001408 0.000001630 -0.000006801 0.000001565 0.000002553 0.000006729 0.000016224 -0.000009733 -0.000001098 0.000000140 -0.000001421 0.000000158 0.000003370 -0.000003551 0.000000180 -0.000001400 -0.000005563 0.000001139 -0.000002264 0.000000004 -0.000001828 -0.000001685 -0.000000593 -0.000002162 0.000004100 0.000002148 -0.000002941 -0.000000709 0.000002741 -0.000002447 373.2208095999997 AuxInfo=1/0/N:12,28,18,14,19,23,24,25,26,10,13,17,9,11,15,22,27,16,21,20,1,2,3,7,8,4,5,6/E:(6,7)(8,9)(21,22,23)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,14.3,15.3,16.3,17.3,18.3,19.3,26.1,27.1/rA:49FFFO1O1ONNCCC3CC3C3C3C3CC3C3CC3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s7;s9;s10;s9;s11;s11;s13;s4s7;s16;s14;s15s18;s1s2s3s15;s5s8s17;s8;s22;s22;s23;s24;s6s25s26;s6;s9;s10;s10;s12;s12;s12;s7;s13;s14;s17;s17;s18;s19;s8;s23;s24;s25;s26;s28;s28;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2020 CBGUSER 000216226 EM64L-G09RevD.01 22-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 141 C1[X(C20H21F3N2O3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 373.2208095999997 0 1 AuxInfo=1/0/N:12,28,18,14,19,23,24,25,26,10,13,17,9,11,15,22,27,16,21,20,1,2,3,7,8,4,5,6/E:(6,7)(8,9)(21,22,23)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,14.3,15.3,16.3,17.3,18.3,19.3,26.1,27.1/rA:49FFFO1O1ONNCCC3CC3C3C3C3CC3C3CC3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s7;s9;s10;s9;s11;s11;s13;s4s7;s16;s14;s15s18;s1s2s3s15;s5s8s17;s8;s22;s22;s23;s24;s6s25s26;s6;s9;s10;s10;s12;s12;s12;s7;s13;s14;s17;s17;s18;s19;s8;s23;s24;s25;s26;s28;s28;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-31282.inp" -scrdir="/scratch/" chk=000216226-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000216226 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 19 19 19 16 16 16 14 14 12 12 12 12 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 18.9984033 18.9984033 18.9984033 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 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 2 2 0 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000168 0.000046 0.151872 0.024563 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.350149e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2503.7922027950 322 756 322 103 103 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 49 49 49 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 373.2208095999997 AuxInfo=1/0/N:12,28,18,14,19,23,24,25,26,10,13,17,9,11,15,22,27,16,21,20,1,2,3,7,8,4,5,6/E:(6,7)(8,9)(21,22,23)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,14.3,15.3,16.3,17.3,18.3,19.3,26.1,27.1/rA:49FFFO1O1ONNCCC3CC3C3C3C3CC3C3CC3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s7;s9;s10;s9;s11;s11;s13;s4s7;s16;s14;s15s18;s1s2s3s15;s5s8s17;s8;s22;s22;s23;s24;s6s25s26;s6;s9;s10;s10;s12;s12;s12;s7;s13;s14;s17;s17;s18;s19;s8;s23;s24;s25;s26;s28;s28;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.272662 0.000000 2.264141 2.263553 0.000000 8.089488 7.912827 8.355832 0.000000 7.926409 8.082937 9.221152 4.311737 0.000000 10.633736 12.005219 12.016392 7.891313 6.710333 0.000000 7.297931 6.525665 7.396141 2.322398 4.636220 9.671974 0.000000 8.136105 8.474921 9.091302 2.743269 2.359668 5.662132 4.199641 0.000000 7.385106 6.496498 7.037951 2.864981 6.015794 10.447639 1.481080 5.248621 0.000000 6.206316 5.162407 5.609480 4.004169 6.632168 10.943236 2.504700 6.055853 1.550888 0.000000 4.863798 4.232209 4.500087 4.083942 6.182010 10.010767 3.057053 5.602899 2.617204 1.526102 0.000000 8.677824 7.519015 8.140031 3.897901 7.061097 11.737129 2.486360 6.395412 1.544883 2.551530 3.955757 0.000000 3.695970 2.840629 3.246456 5.377226 6.762478 10.629969 4.164020 6.530663 3.865498 2.534172 1.415094 5.050304 0.000000 5.056414 5.041505 5.012909 3.428476 5.673172 8.721536 3.288555 4.694267 3.062800 2.585045 1.419692 4.567107 2.434526 0.000000 2.432704 2.432667 2.438837 6.015384 6.881170 10.105235 5.166883 6.683515 5.041729 3.843468 2.458396 6.348733 1.413251 2.811980 0.000000 7.696400 7.288635 8.058466 1.282978 3.721348 8.456578 1.374307 2.913322 2.511779 3.610718 3.789749 3.525730 4.946639 3.492653 5.688228 0.000000 8.053989 7.722174 8.771817 2.461551 2.441347 8.084455 2.465801 2.468278 3.871625 4.829998 4.860841 4.726163 5.783506 4.573291 6.366579 1.528460 0.000000 4.220268 4.820582 4.532300 4.362640 5.810438 8.074962 4.489839 4.903836 4.456485 3.877549 2.461987 5.971572 2.814355 1.412540 2.430723 4.480553 5.288755 0.000000 2.826653 3.680569 3.311892 5.600240 6.437813 8.842459 5.314604 5.953717 5.293707 4.382487 2.857393 6.750151 2.456247 2.452511 1.413489 5.503206 6.157668 1.410094 0.000000 1.414388 1.418865 1.428370 7.472918 7.905987 11.096429 6.462683 7.977188 6.356886 5.045774 3.823320 7.553433 2.515523 4.312084 1.500755 7.056333 7.605708 3.809031 2.523647 0.000000 7.893141 7.982275 8.927817 3.066423 1.269538 6.662238 3.728764 1.378666 5.034021 5.803430 5.453529 6.096173 6.254484 4.850546 6.509225 2.620603 1.552944 5.172236 6.023103 7.704946 0.000000 8.465346 9.146716 9.599487 3.946675 3.006371 4.242001 5.550492 1.424066 6.509150 7.198606 6.547918 7.722299 7.373748 5.465396 7.285520 4.292370 3.852964 5.345536 6.342755 8.509782 2.521364 0.000000 8.998700 9.817490 9.966440 4.242595 4.406339 3.685921 6.204136 2.431645 6.915601 7.616973 6.952926 8.122454 7.867762 5.707470 7.740940 4.946664 4.861019 5.532985 6.657344 9.021589 3.754421 1.423711 0.000000 8.616342 9.449476 10.033453 5.203440 2.937846 3.773407 6.512331 2.504019 7.593915 8.170232 7.410159 8.827780 8.045127 6.396450 7.799667 5.328138 4.592542 6.083531 6.856279 8.863129 3.062337 1.417619 2.450187 0.000000 9.625781 10.693968 10.710423 5.625357 5.406039 2.386476 7.574444 3.730072 8.254294 8.870938 8.092071 9.490306 8.911365 6.786005 8.615869 6.336800 6.194061 6.394990 7.415508 9.808304 4.966739 2.457229 1.403308 2.831678 0.000000 9.271823 10.361449 10.776118 6.385993 4.298219 2.502304 7.834990 3.780542 8.836327 9.356048 8.493083 10.107047 9.073085 7.378880 8.672375 6.644445 5.991333 6.879549 7.597207 9.666250 4.471034 2.452622 2.820177 1.412860 2.450107 0.000000 9.757744 10.952497 11.099966 6.568378 5.367531 1.406065 8.304083 4.261521 9.133213 9.675010 8.803445 10.408667 9.473250 7.555615 9.053792 7.078884 6.678434 7.023368 7.858709 10.115203 5.261636 2.839095 2.442843 2.453770 1.417839 1.415706 0.000000 11.061322 12.518986 12.642341 8.981591 7.156222 1.463789 10.594243 6.549153 11.473604 11.911623 10.921564 12.783894 11.417862 9.694943 10.804537 9.403601 8.858188 8.964887 9.575341 11.667511 7.353376 5.139762 4.891686 4.302660 3.724297 2.890274 2.450208 0.000000 7.667650 7.056047 7.315416 2.338108 6.126750 9.868921 2.064066 4.935781 1.104194 2.189967 2.888294 2.168461 4.278837 2.859661 5.290140 2.521351 4.038169 4.227466 5.282411 6.705181 5.015550 6.097091 6.294713 7.301710 7.603622 8.461529 8.599239 10.984660 0.000000 6.661150 5.599166 5.702823 4.651801 7.664543 11.600427 3.431004 6.897369 2.151579 1.109491 2.160167 2.735131 3.016150 3.103856 4.285600 4.474140 5.803443 4.349548 4.838380 5.410740 6.774084 7.992347 8.260724 9.036522 9.481409 10.170080 10.375870 12.634324 2.495831 0.000000 6.222908 4.821866 5.624313 4.754668 6.858986 11.680944 2.818919 6.641349 2.181021 1.109216 2.162805 2.745762 2.644478 3.440389 4.042695 4.104390 5.101712 4.601671 4.855074 5.014129 6.173350 7.838617 8.403021 8.703365 9.673281 9.941501 10.385023 12.570724 3.096866 1.766965 0.000000 9.532064 8.475547 9.121789 3.702744 6.970785 11.583354 2.732864 6.208044 2.191563 3.513879 4.792532 1.103329 5.975315 5.179518 7.210906 3.436289 4.543223 6.566651 7.476563 8.475859 5.953824 7.549978 7.919773 8.695185 9.301081 9.976102 10.251633 12.654792 2.493997 3.738364 3.773337 0.000000 8.983927 7.796425 8.177879 4.598998 8.049727 12.368449 3.445116 7.219638 2.191650 2.791072 4.238452 1.104941 5.292871 4.885101 6.608015 4.436300 5.739793 6.287158 7.043360 7.777010 7.044103 8.486943 8.752836 9.649493 10.084940 10.878620 11.080157 13.472578 2.529898 2.512269 3.067700 1.788647 0.000000 8.697384 7.307004 8.178045 4.641918 7.224241 12.388289 2.785938 6.910879 2.203487 2.826818 4.264342 1.106869 5.129995 5.108547 6.486047 3.998871 4.957607 6.468019 7.072398 7.549290 6.402669 8.280867 8.828348 9.277848 10.208655 10.606665 11.031466 13.357239 3.100151 3.126533 2.563170 1.792101 1.786787 0.000000 7.203475 6.229388 7.392122 3.226969 4.583671 10.185508 1.022663 4.667552 2.159435 2.810300 3.372517 2.848011 4.202024 3.864004 5.232922 2.070965 2.586551 4.962756 5.568931 6.377586 3.909838 6.026299 6.848103 6.822368 8.201646 8.186643 8.801817 11.004381 2.987882 3.820784 2.720643 3.172306 3.864543 2.737063 0.000000 4.024543 2.520054 3.296568 6.094227 7.389599 11.653861 4.538227 7.360815 4.174261 2.727535 2.179213 5.098320 1.096076 3.432832 2.172373 5.525178 6.315455 3.910290 3.442777 2.710212 6.942465 8.287468 8.853466 8.928897 9.934231 10.006766 10.473906 12.409123 4.785015 3.111084 2.413491 6.105489 5.292022 4.969552 4.389886 0.000000 6.117723 6.109388 6.076743 2.547281 5.508357 8.350381 2.992195 4.161052 2.743152 2.817714 2.187893 4.212801 3.434577 1.095436 3.907137 2.933657 4.179924 2.165797 3.434807 5.407372 4.505610 4.985090 5.093229 6.091495 6.246554 7.088071 7.160490 9.427070 2.198863 3.269464 3.809415 4.634220 4.545813 4.935568 3.795870 4.349787 0.000000 9.157935 8.759286 9.829381 2.855489 2.938873 8.409228 3.064662 2.917261 4.386141 5.553274 5.784632 4.947427 6.776530 5.515504 7.433626 2.141968 1.108837 6.302953 7.232110 8.682814 2.153642 4.245434 5.188194 4.990537 6.510060 6.359383 7.018000 9.192150 4.509866 6.460250 5.803570 4.525018 5.976929 5.175878 3.184040 7.256575 4.994880 0.000000 7.724917 7.208046 8.505442 3.359562 2.519426 8.781979 2.573724 3.331553 4.053538 4.799176 4.846824 4.837403 5.562225 4.823225 6.174913 2.196769 1.102435 5.514760 6.163754 7.275854 2.139250 4.625337 5.753344 5.140160 7.035935 6.550097 7.383329 9.437008 4.485262 5.851202 4.836126 4.796131 5.896857 4.827325 2.249910 5.951362 4.656411 1.779278 0.000000 4.873486 5.782783 5.366464 4.399191 5.762000 7.126071 5.041676 4.576564 5.096230 4.756348 3.449352 6.617372 3.908978 2.173585 3.424806 4.744889 5.472638 1.094710 2.171438 4.691865 5.104351 4.762352 4.754646 5.509426 5.484955 6.152207 6.145170 8.066697 4.680853 5.196259 5.560430 7.082307 6.943564 7.213835 5.611630 5.004886 2.483760 6.434090 5.857679 0.000000 2.504875 4.017718 3.426235 6.426786 6.848148 8.606192 6.306166 6.424803 6.360055 5.476403 3.951356 7.831948 3.447499 3.447077 2.181303 6.377280 6.902048 2.182957 1.094027 2.739773 6.559533 6.595648 6.863015 6.945442 7.436493 7.514136 7.748060 9.241453 6.303745 5.910625 5.925042 8.533861 8.128408 8.155000 6.541684 4.343995 4.339224 7.985149 6.911654 2.512326 0.000000 8.272074 8.502028 8.976545 1.863520 3.224684 6.155466 3.731176 1.038294 4.589668 5.515118 5.197485 5.698962 6.287745 4.256703 6.575021 2.407419 2.495835 4.670919 5.870455 7.963481 2.037683 2.114818 2.579571 3.411883 3.980351 4.567254 4.797688 7.192499 4.129188 6.259287 6.207282 5.469412 6.450371 6.335269 4.388651 7.124905 3.532732 2.878217 3.507753 4.367116 6.451052 0.000000 9.132726 9.823195 9.857747 3.668702 4.909717 4.551490 5.824565 2.639303 6.356120 7.133757 6.591071 7.499838 7.636868 5.329996 7.637893 4.598267 4.815135 5.334168 6.592420 9.004211 4.015448 2.186421 1.096969 3.444835 2.165517 3.917139 3.434854 5.853841 5.614418 7.675050 7.999654 7.262692 8.045307 8.297555 6.589002 8.619410 4.563167 5.096945 5.798585 4.583651 6.914488 2.332511 0.000000 8.445975 9.153041 9.970017 5.429459 2.220530 4.676471 6.385875 2.747665 7.598934 8.139749 7.414103 8.793883 7.949699 6.564423 7.735011 5.292910 4.314781 6.300200 6.936526 8.712843 2.775421 2.170655 3.437160 1.091710 3.923344 2.182266 3.446465 4.966808 7.463086 9.086790 8.542548 8.688347 9.688248 9.119230 6.533913 8.748333 6.365899 4.727693 4.658829 5.886992 7.051203 3.771985 4.343712 0.000000 10.208571 11.339044 11.165722 6.158920 6.446670 2.565944 8.229539 4.612007 8.763454 9.377238 8.610204 9.971728 9.468286 7.249881 9.160825 7.016250 7.037251 6.846472 7.908332 10.369449 5.915395 3.455798 2.181470 3.925542 1.094026 3.433795 2.168168 4.026031 8.010199 9.886449 10.251800 9.767312 10.475809 10.766500 8.935695 10.517080 6.655098 7.322839 7.931562 5.867242 7.903122 4.680642 2.511299 5.017242 0.000000 9.592038 10.753679 11.257480 7.332532 4.714224 2.793732 8.621424 4.661143 9.689357 10.150993 9.244071 10.964226 9.711506 8.190142 9.232782 7.475514 6.688854 7.615096 8.189733 10.108968 5.138722 3.434302 3.914228 2.161949 3.449659 1.094189 2.190766 2.588215 9.386687 11.006602 10.667451 10.855122 11.771437 11.397050 8.879841 10.611466 7.989357 7.054628 7.124217 6.926865 8.017187 5.527903 5.011192 2.494055 4.346297 0.000000 11.829918 13.382422 13.384797 9.888163 8.246350 2.048598 11.572522 7.542812 12.394756 12.817019 11.802136 13.710746 12.293349 10.537179 11.633446 10.379095 9.894020 9.760086 10.360156 12.473007 8.405655 6.121908 5.717049 5.370965 4.434933 3.963597 3.329089 1.099976 11.856224 13.496104 13.512460 13.578053 14.360673 14.321302 12.018585 13.305132 10.259558 10.217986 10.500431 8.814185 9.969621 8.125869 6.600085 6.063780 4.496853 3.681867 0.000000 10.285023 11.822379 11.969297 9.002358 6.934538 2.133225 10.436078 6.548045 11.328734 11.640273 10.561956 12.696119 10.932648 9.382375 10.225940 9.325492 8.763324 8.548430 9.015791 10.984144 7.236714 5.186281 5.118882 4.219903 4.091552 2.872011 2.771857 1.107732 10.908439 12.388011 12.249905 12.654403 13.393567 13.215623 10.784496 11.904952 9.237280 9.207705 9.241319 7.692477 8.600300 7.254959 6.121751 4.752401 4.523038 2.377056 1.805013 0.000000 11.595549 12.930523 13.222639 9.109994 6.953051 2.133365 10.686284 6.552971 11.665854 12.197648 11.290700 12.912920 11.821165 10.117705 11.288541 9.457717 8.762459 9.489691 10.126667 12.171727 7.249499 5.191453 5.122048 4.226187 4.092980 2.877640 2.774415 1.107699 11.224608 12.973964 12.808239 12.718873 13.662617 13.443895 11.044391 12.776130 9.814631 8.993837 9.318117 8.651140 9.862226 7.266598 6.123520 4.760262 4.521952 2.384055 1.804876 1.808847 0.000000 C20H21F3N2O3 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 373.2208095999997 AuxInfo=1/0/N:12,28,18,14,19,23,24,25,26,10,13,17,9,11,15,22,27,16,21,20,1,2,3,7,8,4,5,6/E:(6,7)(8,9)(21,22,23)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,14.3,15.3,16.3,17.3,18.3,19.3,26.1,27.1/rA:49FFFO1O1ONNCCC3CC3C3C3C3CC3C3CC3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s7;s9;s10;s9;s11;s11;s13;s4s7;s16;s14;s15s18;s1s2s3s15;s5s8s17;s8;s22;s22;s23;s24;s6s25s26;s6;s9;s10;s10;s12;s12;s12;s7;s13;s14;s17;s17;s18;s19;s8;s23;s24;s25;s26;s28;s28;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.1937578 0.0798661 0.0632209 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= 22155 NPrTT= 114177 LenC2= 17000 LenP2D= 51183. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 322 RedAO= T EigKep= 5.31D-04 NBF= 322 NBsUse= 322 1.00D-06 EigRej= -1.00D+00 NBFU= 322 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= 306 307 307 307 307 MxSgAt= 49 MxSgA2= 49. 1 Closed 1 0 1 -1407.26134836498 -1407.27673109404 -0.015382729058 -1407.16881036960 0.107920724437 -1407.21179082818 -0.042980458573 -1407.74572294981 -0.533932121636 -1407.77598707779 -0.030264127976 -1407.79064876796 -0.014661690173 -1407.79377366568 -0.003124897715 -1407.79400895214 -0.000235286459 -1407.79407774102 -0.000068788881 -1407.79409880872 -0.000021067700 -1407.79410359800 -0.000004789288 -1407.79409347204 0.000010125968 -1407.79410062035 -0.000007148315 -1407.79409747896 0.000003141390 -1407.79410114062 -0.000003661657 -1407.79410127200 -0.000000131386 -1407.79410127496 -0.000000002954 -1407.79410127514 -0.000000000178 -1407.79410127524 -0.000000000100 -1407.79410128 20 1.401160243772e+03 -8.304319635974e+03 2.991573088132e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 334096 IEndB= 334096 NGot= 939524096 MDV= 939310647 LenX= 939310647 LenY= 939206522 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= 49. Will process 50 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111111111111 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= 939523280 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= 630000000 NMat= 150 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= 150 NMatS0= 150 NMatT0= 0 NMatD0= 150 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 150 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 147 vectors produced by pass 0 Test12= 2.26D-14 1.00D-09 XBig12= 4.75D+02 1.09D+01. AX will form 147 AO Fock derivatives at one time. 147 vectors produced by pass 1 Test12= 2.26D-14 1.00D-09 XBig12= 1.41D+02 2.20D+00. 147 vectors produced by pass 2 Test12= 2.26D-14 1.00D-09 XBig12= 5.39D-01 5.74D-02. 147 vectors produced by pass 3 Test12= 2.26D-14 1.00D-09 XBig12= 4.00D-04 2.06D-03. 108 vectors produced by pass 4 Test12= 2.26D-14 1.00D-09 XBig12= 4.99D-08 1.79D-05. 14 vectors produced by pass 5 Test12= 2.26D-14 1.00D-09 XBig12= 5.25D-12 1.84D-07. 3 vectors produced by pass 6 Test12= 2.26D-14 1.00D-09 XBig12= 2.42D-15 4.50D-09. InvSVY: IOpt=1 It= 1 EMax= 2.84D-14 Solved reduced A of dimension 713 with 150 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 246.95 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 292.335 -64.452 249.007 -28.561 -2.022 199.514 477.118 -117.887 416.539 -97.828 -14.623 437.238 (Enter /mnt/data/applications/G09/g09/l716.exe) PT6614.800S 2017-11-22T23:38:54.000+01:00 -24.30429 -24.30350 -24.29648 -18.78830 -18.76311 -18.73682 -14.05623 -14.03116 -10.15150 -10.03191 -10.00849 -9.96868 -9.95882 -9.94988 -9.94784 -9.94518 -9.94205 -9.93434 -9.93379 -9.93299 -9.93111 -9.92782 -9.92591 -9.91366 -9.90804 -9.90354 -9.90283 -9.89845 -1.18558 -1.11253 -1.10403 -0.97510 -0.96327 -0.94812 -0.87559 -0.85629 -0.81204 -0.76953 -0.75656 -0.72862 -0.71442 -0.70130 -0.67965 -0.67476 -0.64703 -0.63839 -0.63170 -0.59259 -0.57398 -0.57125 -0.56575 -0.55788 -0.54745 -0.51391 -0.51214 -0.51153 -0.50542 -0.48629 -0.47523 -0.46873 -0.46466 -0.45467 -0.44121 -0.43379 -0.42302 -0.41997 -0.41096 -0.40912 -0.40565 -0.40200 -0.39682 -0.38779 -0.38694 -0.38196 -0.37657 -0.37357 -0.37050 -0.36576 -0.36457 -0.36243 -0.36056 -0.35695 -0.35553 -0.35111 -0.34491 -0.34135 -0.34003 -0.33601 -0.33363 -0.32574 -0.32088 -0.31453 -0.31345 -0.28656 -0.27724 -0.25382 -0.24738 -0.24460 -0.23887 -0.23663 -0.22508 -0.20535 -0.17483 -0.07830 -0.06152 -0.05283 -0.04324 -0.03590 0.00767 0.03003 0.03268 0.03814 0.04364 0.04701 0.06435 0.07569 0.08159 0.08875 0.09406 0.09649 0.09854 0.10551 0.10756 0.11249 0.11799 0.12378 0.12805 0.13290 0.13845 0.14161 0.14734 0.14839 0.15638 0.15944 0.16133 0.16587 0.16782 0.17100 0.17493 0.17965 0.18239 0.19364 0.19532 0.19818 0.20125 0.20487 0.20972 0.21853 0.22702 0.23374 0.23505 0.24106 0.24798 0.25172 0.25245 0.26198 0.26810 0.27173 0.27612 0.28307 0.28449 0.29102 0.29750 0.30171 0.30398 0.30861 0.31329 0.31788 0.31991 0.32761 0.33313 0.33617 0.34029 0.34199 0.34582 0.35593 0.36380 0.36764 0.36924 0.37258 0.37412 0.37439 0.37887 0.38876 0.39238 0.39400 0.40062 0.40288 0.40507 0.41723 0.42368 0.42466 0.42820 0.43543 0.43959 0.44224 0.45238 0.45655 0.46453 0.47262 0.47478 0.48940 0.49609 0.50421 0.51179 0.51829 0.52215 0.55051 0.55787 0.57557 0.57649 0.58694 0.61144 0.61812 0.62056 0.62992 0.63437 0.63987 0.64220 0.66287 0.67576 0.68246 0.70074 0.71043 0.72293 0.73546 0.75970 0.76185 0.77248 0.77257 0.78430 0.78481 0.78682 0.78986 0.80543 0.81936 0.83387 0.86111 0.86682 0.87691 0.89682 0.90336 0.91118 0.91796 0.92319 0.93027 0.93951 0.95372 0.95651 0.96427 0.97336 0.97814 0.99175 1.00425 1.00630 1.02486 1.03006 1.03461 1.04740 1.04897 1.05079 1.05294 1.07413 1.07786 1.08219 1.08654 1.09627 1.10583 1.11619 1.12374 1.13007 1.14216 1.17694 1.18193 1.20812 1.21889 1.22806 1.27818 1.30996 1.32407 1.33849 1.34637 1.37969 1.40354 1.42435 1.46487 1.48744 1.50783 1.68049 1.72808 1.79907 1.80067 1.84633 2.17463 22.25028 22.28470 22.38065 22.40548 22.48121 22.51396 22.51574 22.54440 22.54701 22.55100 22.57893 22.61472 22.62400 22.63023 22.63530 22.66010 22.69968 22.71712 22.76704 22.78140 31.48048 31.52444 41.53990 41.56148 41.56665 52.91095 52.93115 53.05937 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 F F F O O O N N C C C C 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 -0.163969 -0.169988 -0.167849 -0.337517 -0.268328 -0.266864 -0.376907 -0.454230 -0.073714 -0.535779 0.532627 -0.695242 -0.526821 -0.396885 0.290477 0.313665 -0.654817 -0.229787 -0.357569 0.249910 0.186799 0.473050 -0.436003 -0.355041 -0.330667 -0.342677 0.317686 -0.538157 0.257142 0.237603 0.207222 0.240912 0.222623 0.202993 0.301761 0.261454 0.273336 0.270763 0.246010 0.244464 0.266787 0.366933 0.235468 0.304179 0.249502 0.240179 0.243225 0.220849 0.221190 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 24 25 26 27 28 F F F O O O N N C C C C C C C C C C C C C C C C C C C C -0.163969 -0.169988 -0.167849 -0.337517 -0.268328 -0.266864 -0.075146 -0.087297 0.183427 -0.090953 0.532627 -0.028714 -0.265367 -0.123550 0.290477 0.313665 -0.138044 0.014677 -0.090781 0.249910 0.186799 0.473050 -0.200535 -0.050862 -0.081165 -0.102498 0.317686 0.147108 0.00000 -4.36864646e-01 1.76548136e+00 -4.49894666e-01 2.92334836e+02 -6.44515882e+01 2.49006831e+02 -2.85605717e+01 -2.02166599e+00 1.99514069e+02 -4.8786 -1.6815 -0.0005 -0.0001 0.0005 1.1803 4.4367 7.6789 12.2902 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 4.2223 7.0405 11.9967 21.0993 35.9137 41.3443 62.2973 72.5921 79.7829 99.1157 106.2199 117.1407 128.6244 142.7994 167.1346 174.9841 185.3370 211.4103 224.9730 243.2687 248.1876 258.4000 272.6773 302.6119 305.9988 335.5937 354.5586 375.8961 379.6713 382.2411 416.9307 419.1045 424.0131 446.4206 453.5669 471.3134 501.2648 521.0014 525.4989 540.4163 576.7402 596.2465 608.7400 614.3483 621.2692 627.3193 634.9481 700.6471 707.4160 720.7459 725.6561 767.4021 799.5204 813.0266 832.3970 833.3700 842.9240 850.1524 881.6695 894.5538 915.1960 928.9648 936.7136 944.5948 946.1670 949.5076 972.2621 978.8976 982.6759 988.7770 989.3226 1001.3576 1002.0071 1012.9791 1047.8425 1083.0514 1091.8799 1113.2145 1115.5567 1116.3744 1150.3311 1157.9292 1160.8441 1178.1502 1193.5237 1202.4798 1203.1515 1212.1170 1223.4421 1246.5496 1276.1272 1287.7558 1302.9213 1306.3875 1313.3163 1317.2234 1345.5026 1352.5182 1377.5970 1387.8955 1392.0617 1424.2595 1428.7837 1437.7787 1441.4312 1453.1893 1466.8628 1470.4336 1474.2834 1475.3768 1486.2190 1496.0543 1504.2310 1545.9592 1575.3789 1601.1430 1603.9763 1621.1172 1628.7849 1643.4249 2957.5027 2963.8757 2979.9638 2994.5249 3010.0953 3044.2005 3046.0043 3077.7247 3084.5385 3096.2110 3123.3535 3124.5839 3137.9453 3139.6416 3155.0104 3156.3410 3168.5479 3174.5063 3190.2069 3263.4665 3537.9358 8.5022 14.7622 7.1322 4.9663 4.1574 5.7161 4.9183 5.6644 4.3992 5.2843 4.4085 4.8381 5.2354 4.4432 4.5202 3.3996 3.1799 3.7147 1.1263 3.3014 1.2956 4.6340 4.1388 6.2537 6.0881 7.6503 5.3840 5.1743 2.9852 5.9680 3.0962 4.8984 4.0058 3.5817 4.4614 3.7066 3.9423 2.8547 7.6148 3.0916 3.3431 2.0672 8.5415 3.2376 4.4952 5.9948 4.9186 4.3314 2.8816 5.7326 3.7567 5.5223 1.5169 1.2893 2.0474 2.2182 3.2091 2.1349 1.3854 1.6522 3.4024 2.0972 2.0699 1.9006 1.5817 1.5048 1.3183 2.7745 7.7030 5.1129 7.6158 1.4321 2.6178 6.4224 3.1453 2.6380 2.4830 1.2609 1.3804 1.6734 1.7084 1.3596 1.5331 1.2518 1.4254 2.7879 1.3779 1.3609 2.8558 1.5732 2.2690 1.9728 1.9726 1.7070 1.5221 1.3625 1.4442 1.4642 5.3832 2.3387 1.8065 3.8484 1.1105 1.1782 2.0687 1.2688 1.0499 1.1320 1.0795 1.0611 2.3873 1.8801 2.4661 2.5900 5.9499 5.7309 5.7631 6.0974 6.3771 2.7683 1.0330 1.0598 1.0373 1.0645 1.0984 1.1038 1.0870 1.0976 1.0959 1.1001 1.0992 1.0900 1.0887 1.0917 1.0928 1.0894 1.0950 1.0983 1.0950 1.0815 1.0776 0.0001 0.0004 0.0006 0.0013 0.0032 0.0058 0.0112 0.0176 0.0165 0.0306 0.0293 0.0391 0.0510 0.0534 0.0744 0.0613 0.0644 0.0978 0.0336 0.1151 0.0470 0.1823 0.1813 0.3374 0.3359 0.5076 0.3988 0.4308 0.2535 0.5138 0.3171 0.5069 0.4243 0.4206 0.5408 0.4851 0.5836 0.4565 1.2389 0.5320 0.6552 0.4330 1.8649 0.7200 1.0223 1.3900 1.1683 1.2528 0.8496 1.7545 1.1655 1.9161 0.5713 0.5021 0.8358 0.9077 1.3434 0.9091 0.6345 0.7790 1.6790 1.0663 1.0701 0.9991 0.8343 0.7993 0.7342 1.5664 4.3826 2.9452 4.3918 0.8461 1.5486 3.8829 2.0347 1.8231 1.7441 0.9207 1.0122 1.2288 1.3320 1.0740 1.2173 1.0238 1.1963 2.3751 1.1752 1.1780 2.5185 1.4403 2.1771 1.9275 1.9730 1.7164 1.5468 1.3929 1.5405 1.5781 6.0191 2.6542 2.0626 4.5995 1.3356 1.4350 2.5324 1.5787 1.3310 1.4420 1.3823 1.3608 3.1068 2.4793 3.2877 3.6471 8.7002 8.6563 8.7357 9.4411 9.9678 4.4051 5.3237 5.4852 5.4272 5.6241 5.8637 6.0269 5.9420 6.1257 6.1430 6.2137 6.3179 6.2697 6.3162 6.3401 6.4089 6.3947 6.4773 6.5209 6.5659 6.7862 7.9470 0.0934 0.1197 0.4963 0.9241 0.2252 4.0046 1.0317 1.7812 1.9252 5.1518 14.8681 1.9071 1.1853 7.1356 5.4512 7.9514 3.9039 3.3374 0.3378 0.2018 1.0562 1.9476 7.3086 1.7700 3.8896 5.5857 17.2657 1.3229 8.1736 1.7251 0.0178 7.4236 1.1204 5.7371 3.1531 6.1792 19.7047 37.8997 0.5028 6.5211 37.7836 68.4563 5.2602 16.4505 17.6571 1.4154 1.6187 6.5990 20.3002 7.0029 0.7911 8.1006 72.9720 1.4737 41.1336 10.5428 72.3291 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