Gaussian 09 GINC-KIMIK2025 CBGUSER 000213011 EM64L-G09RevD.01 17-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 352.1951127999997 0 1 AuxInfo=1/0/N:16,17,11,12,26,13,25,18,15,24,19,9,10,22,23,21,20,14,8,3,4,2,1,6,7,5/E:(1,2)(3,4)(14,15)(16,17)(20,21)(22,23)/CRV:6.3,9.3,10.3,11.3,14.3,15.3,16.3,17.3,18.3,24.1/rA:48FFFFOO1OCCCCCC3C3C3CCCC3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s8;s8s9;s8;s8;s9;s5s6s10;s13;s15;s15;s5;s18;s1s19;s2s19;s3s21;s4s20;s22s23;s7s24;s7;s9;s10;s11;s11;s11;s12;s12;s12;s13;s16;s16;s16;s17;s17;s17;s18;s18;s25;s25;s26;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-8117.inp" -scrdir="/scratch/" chk=000213011.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 000213011 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 19 19 19 19 16 16 16 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 1 18.9984033 18.9984033 18.9984033 18.9984033 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1 1 1 1 0 0 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 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 (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 1 2 3 4 5 5 6 7 7 8 8 8 8 9 9 9 10 10 11 11 11 12 12 12 13 13 15 15 16 16 16 17 17 17 18 18 18 19 19 20 21 22 23 24 25 25 26 26 26 20 21 22 23 14 18 14 25 26 9 10 11 12 10 13 27 14 28 29 30 31 32 33 34 15 35 16 17 36 37 38 39 40 41 19 42 43 20 21 23 22 24 24 25 44 45 46 47 48 1.3299 1.329 1.3297 1.3297 1.3898 1.4541 1.2101 1.4506 1.4393 1.5291 1.5502 1.5094 1.5083 1.5353 1.4788 1.1045 1.475 1.1023 1.0973 1.0982 1.0977 1.1029 1.0962 1.0978 1.3433 1.0895 1.4965 1.4976 1.0998 1.0964 1.0996 1.0989 1.0988 1.0976 1.5026 1.1064 1.1118 1.4043 1.4047 1.405 1.4049 1.4045 1.4043 1.5036 1.1063 1.1062 1.0937 1.0984 1.0937 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A86 14 25 9 9 10 10 11 8 8 10 10 13 8 8 9 9 14 8 8 8 29 29 30 8 8 8 32 32 33 9 9 15 5 5 6 13 13 16 15 15 15 36 36 37 15 15 15 39 39 40 5 5 5 19 19 42 18 18 20 1 1 19 2 2 19 3 3 21 4 4 20 22 22 23 7 7 7 24 24 44 7 7 7 46 46 47 5 7 8 8 8 8 8 9 9 9 9 9 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 25 25 25 26 26 26 26 26 26 18 26 11 12 11 12 12 13 27 13 27 27 14 28 14 28 28 29 30 31 30 31 31 32 33 34 33 34 34 15 35 35 6 10 10 16 17 17 36 37 38 37 38 38 39 40 41 40 41 41 19 42 43 42 43 43 20 21 21 19 23 23 19 22 22 21 24 24 20 24 24 23 25 25 24 44 45 44 45 45 46 47 48 47 48 48 117.9441 113.1086 119.9796 118.222 116.4163 118.8942 113.4573 122.2328 116.8115 119.2839 116.2462 112.3797 120.6895 117.0807 118.9961 118.3534 112.6758 111.1179 112.3814 111.1205 106.8363 107.672 107.4692 112.6036 111.216 111.4412 107.1167 106.5496 107.6242 123.6681 114.9483 121.3703 120.7969 108.0368 131.1524 123.0483 121.4217 115.5269 110.5441 112.6592 111.8435 107.2981 106.9669 107.2402 111.0007 111.1944 112.9098 107.28 107.1204 107.0495 106.7182 103.6028 110.4316 113.7146 112.8081 109.1319 121.9855 121.8664 116.135 119.7888 118.2514 121.9594 119.687 118.3949 121.918 118.3559 119.7224 121.921 118.3522 119.7557 121.8917 116.173 121.8859 121.9193 103.6979 109.2958 109.4327 112.7601 112.7882 108.7091 110.8288 102.101 110.8267 110.6043 111.5286 110.5872 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 18 18 14 14 14 26 26 26 25 25 25 11 11 12 12 11 11 12 12 9 9 9 10 10 10 12 12 12 9 9 9 10 10 10 11 11 11 13 13 27 27 8 8 10 10 27 27 8 8 9 9 28 28 9 9 35 35 13 13 13 17 17 17 13 13 13 16 16 16 5 5 42 42 43 43 18 18 21 21 18 18 20 20 1 1 19 19 2 2 19 19 3 3 21 21 4 4 20 20 22 22 22 23 23 23 5 5 5 5 5 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 13 13 13 13 15 15 15 15 15 15 15 15 15 15 15 15 18 18 18 18 18 18 19 19 19 19 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 24 24 14 14 18 18 18 25 25 25 26 26 26 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 10 10 10 10 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 19 19 19 19 19 19 20 20 20 20 21 21 21 21 23 23 23 23 22 22 22 22 24 24 24 24 24 24 24 24 25 25 25 25 25 25 6 10 19 42 43 24 44 45 46 47 48 13 27 13 27 14 28 14 28 29 30 31 29 30 31 29 30 31 32 33 34 32 33 34 32 33 34 14 28 14 28 15 35 15 35 15 35 5 6 5 6 5 6 16 17 16 17 36 37 38 36 37 38 39 40 41 39 40 41 20 21 20 21 20 21 1 23 1 23 2 22 2 22 4 24 4 24 3 24 3 24 23 25 23 25 22 25 22 25 7 44 45 7 44 45 4.3948 -176.8159 115.1842 -124.5023 -7.7598 178.927 -60.5933 58.3473 62.1693 179.9858 -62.2184 3.0661 148.4513 -143.1517 2.2335 -141.4184 2.3821 0.0105 143.811 -93.6963 25.9623 146.4328 -162.4933 -42.8348 77.6357 54.0226 173.6811 -65.8484 -36.2491 83.9896 -155.9184 32.9159 153.1547 -86.7534 175.4212 -64.34 55.7519 136.7312 -6.3926 -3.0175 -146.1413 82.8879 -98.4278 154.9465 -26.3692 -63.8628 114.8215 138.6234 -42.7578 -151.7196 26.8992 -6.6332 171.9857 -0.6751 178.6672 -179.2779 0.0644 83.7563 -156.2073 -35.3197 -95.6218 24.4147 145.3023 114.1972 -126.4548 -6.1052 -66.4137 52.9343 173.2839 96.1349 -82.4968 -17.4531 163.9151 -142.4171 38.9512 1.2057 -179.0361 179.9113 -0.3305 -1.1668 178.917 -179.8741 0.2097 0.0404 179.8254 -179.7213 0.0636 -0.0417 -179.7324 179.8756 0.1848 179.8681 1.5363 -0.4452 -178.7771 -179.8935 -1.5622 0.3245 178.6557 88.4951 -29.6103 -153.2217 -89.7411 152.1535 28.5421 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 250 288 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 48 48 48 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= 20100 NPrTT= 102990 LenC2= 15462 LenP2D= 46904. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 304 RedAO= T EigKep= 1.85D-04 NBF= 304 NBsUse= 304 1.00D-06 EigRej= -1.00D+00 NBFU= 304 Using GEDIIS/GDIIS optimizer. local minimum Step number 22 out of a maximum of 250 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00110 0.00122 0.00186 0.00427 0.00511 0.00667 0.00704 0.00837 0.00961 0.01027 0.01172 0.01394 0.01457 0.01528 0.01786 0.01940 0.02007 0.02023 0.02025 0.02026 0.02030 0.02037 0.02045 0.02138 0.02174 0.02308 0.02692 0.03038 0.04133 0.04370 0.04732 0.05573 0.05637 0.05844 0.05876 0.06671 0.06906 0.07044 0.07106 0.07217 0.07297 0.07442 0.07501 0.09542 0.10006 0.10223 0.10552 0.11080 0.11371 0.12128 0.13705 0.13859 0.15752 0.15907 0.15985 0.15997 0.15998 0.16000 0.16001 0.16007 0.16010 0.16025 0.16064 0.16109 0.16149 0.16199 0.16225 0.16296 0.16370 0.18557 0.18814 0.21216 0.22218 0.22613 0.23469 0.24236 0.24512 0.24948 0.24980 0.24997 0.25000 0.25002 0.25005 0.25049 0.25094 0.25160 0.25413 0.25554 0.26404 0.29105 0.30312 0.31501 0.31670 0.32040 0.32123 0.32340 0.32537 0.32806 0.32945 0.32987 0.33000 0.33028 0.33425 0.33455 0.33527 0.33719 0.33822 0.33837 0.33868 0.33903 0.33936 0.33959 0.34018 0.34027 0.34089 0.34165 0.34391 0.34497 0.34945 0.35491 0.36596 0.38042 0.38523 0.39856 0.40267 0.41313 0.41711 0.44438 0.44819 0.44993 0.45771 0.47643 0.50367 0.59314 0.59521 0.59719 0.59798 0.98775 RFO step: Lambda=-1.48146660D-08. 1 2 3 0.00148513 0.00000145 0.00000000 0.00000080 0.00000001 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 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 A86 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 2.64379 2.63845 2.63980 2.63931 2.68074 2.81470 2.37296 2.78346 2.76983 2.90310 2.95697 2.88873 2.88642 2.96852 2.80676 2.07139 2.78867 2.06587 2.09082 2.08575 2.08918 2.08316 2.09068 2.09089 2.58360 2.07854 2.86918 2.87230 2.09408 2.09438 2.08149 2.09489 2.09472 2.08604 2.85249 2.07961 2.08965 2.66402 2.66733 2.65960 2.65585 2.66593 2.66297 2.85250 2.09682 2.09687 2.09875 2.07988 2.09868 2.02588 1.94379 2.09214 2.05895 2.01221 2.08585 1.98259 2.16312 1.97266 2.09398 1.94618 2.02473 2.12922 2.01621 2.06689 2.04599 1.99155 1.92423 1.96938 1.92163 1.88262 1.88490 1.87845 1.95561 1.91314 1.93209 1.89345 1.88340 1.88427 2.21189 2.02461 2.04668 2.13744 1.91546 2.23024 2.17857 2.10423 2.00038 1.92668 1.92953 1.98123 1.85844 1.87956 1.88345 1.93780 1.93712 1.95453 1.85872 1.88575 1.88621 1.89055 1.87097 1.88831 1.93197 1.95679 1.92240 2.13180 2.11942 2.03193 2.08342 2.07400 2.12576 2.07875 2.07954 2.12489 2.07547 2.08144 2.12625 2.07472 2.08328 2.12518 2.03232 2.12436 2.12596 1.86837 1.92177 1.92210 1.92329 1.92322 1.90499 1.94525 1.84786 1.94544 1.91059 1.90316 1.91063 0.05152 -3.09973 2.22191 -1.97592 0.09691 -3.13952 -1.04877 1.05281 1.06326 3.13936 -1.06758 0.06979 2.67641 -2.47585 0.13078 -2.48511 0.06830 -0.02580 2.52761 -1.43547 0.67072 2.76976 -2.64908 -0.54289 1.55615 1.13454 -3.04245 -0.94342 -0.58306 1.52003 -2.68642 0.64835 2.75144 -1.45501 3.11848 -1.06162 1.01512 2.32945 -0.16995 -0.12239 -2.62179 2.66625 -0.47238 -2.34851 0.79604 0.07394 -3.06470 2.38398 -0.76793 -2.69556 0.43572 -0.17697 2.95430 0.00894 -3.13009 -3.13564 0.00851 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0.00013 0.00016 0.00020 0.00032 0.00031 0.00032 0.00037 0.00036 0.00037 0.00023 0.00014 0.00022 0.00013 0.00023 0.00013 -0.00010 -0.00010 -0.00002 -0.00002 0.00013 0.00010 0.00005 0.00001 -0.00005 0.00001 -0.00005 0.00000 -0.00006 -0.00003 -0.00003 0.00000 0.00002 -0.00006 -0.00001 -0.00009 0.00006 0.00014 0.00001 0.00009 -0.00136 -0.00133 -0.00132 -0.00144 -0.00142 -0.00140 -0.00005 -0.00005 -0.00011 -0.00002 0.00023 -0.00002 -0.00011 0.00001 0.00001 -0.00006 0.00001 -0.00002 -0.00002 0.00011 0.00001 0.00001 -0.00004 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00001 0.00001 0.00003 -0.00001 0.00006 -0.00008 -0.00001 0.00000 -0.00002 0.00001 0.00001 0.00000 0.00001 0.00000 0.00002 0.00003 -0.00002 0.00002 0.00003 -0.00001 -0.00001 0.00000 0.00003 -0.00003 0.00000 0.00000 0.00000 -0.00009 0.00002 -0.00008 0.00009 -0.00001 -0.00012 0.00004 0.00010 -0.00008 0.00006 0.00001 -0.00004 0.00019 -0.00008 -0.00004 -0.00006 0.00001 0.00004 -0.00001 0.00003 -0.00001 -0.00003 -0.00004 0.00001 0.00003 0.00000 0.00005 -0.00007 -0.00003 0.00001 -0.00005 0.00004 -0.00003 -0.00011 0.00014 -0.00006 0.00000 0.00006 -0.00003 0.00004 -0.00005 0.00000 -0.00002 0.00006 0.00003 0.00002 0.00002 -0.00003 -0.00001 -0.00003 0.00007 0.00001 0.00001 0.00003 -0.00002 -0.00009 -0.00005 0.00006 0.00000 0.00002 -0.00002 0.00000 0.00005 -0.00006 0.00001 0.00000 0.00001 -0.00001 -0.00002 0.00003 -0.00001 0.00002 -0.00015 0.00013 0.00000 -0.00004 0.00004 0.00001 0.00002 -0.00004 -0.00002 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00012 0.00005 -0.00047 -0.00040 -0.00050 0.00072 0.00072 0.00067 -0.00009 -0.00011 -0.00009 -0.00001 -0.00009 -0.00012 -0.00020 -0.00022 -0.00002 -0.00033 -0.00013 0.00085 0.00087 0.00084 0.00081 0.00083 0.00080 0.00098 0.00099 0.00096 0.00128 0.00137 0.00135 0.00134 0.00143 0.00141 0.00121 0.00130 0.00129 -0.00033 -0.00018 -0.00034 -0.00019 0.00075 0.00077 0.00081 0.00083 0.00084 0.00086 0.00088 0.00080 0.00087 0.00079 0.00070 0.00062 0.00005 0.00013 0.00003 0.00011 0.00078 0.00079 0.00087 0.00070 0.00071 0.00079 0.00051 0.00050 0.00049 0.00058 0.00057 0.00056 0.00078 0.00065 0.00071 0.00059 0.00082 0.00069 -0.00013 -0.00013 -0.00001 -0.00001 0.00002 0.00011 -0.00010 -0.00001 -0.00009 0.00000 -0.00009 0.00000 -0.00003 0.00012 -0.00013 0.00003 0.00012 0.00010 -0.00004 -0.00005 0.00011 0.00012 0.00002 0.00003 -0.00293 -0.00289 -0.00287 -0.00295 -0.00291 -0.00289 2.64375 2.63840 2.63969 2.63929 2.68097 2.81467 2.37285 2.78347 2.76984 2.90304 2.95697 2.88871 2.88640 2.96864 2.80677 2.07140 2.78863 2.06586 2.09084 2.08577 2.08917 2.08316 2.09068 2.09090 2.58363 2.07854 2.86924 2.87223 2.09407 2.09437 2.08148 2.09489 2.09473 2.08604 2.85251 2.07961 2.08967 2.66405 2.66731 2.65962 2.65588 2.66592 2.66296 2.85250 2.09685 2.09684 2.09875 2.07989 2.09868 2.02579 1.94380 2.09206 2.05904 2.01220 2.08574 1.98264 2.16322 1.97258 2.09404 1.94619 2.02469 2.12941 2.01613 2.06685 2.04593 1.99156 1.92427 1.96937 1.92166 1.88261 1.88487 1.87841 1.95562 1.91317 1.93209 1.89349 1.88333 1.88425 2.21191 2.02456 2.04671 2.13741 1.91535 2.23038 2.17851 2.10423 2.00044 1.92664 1.92957 1.98118 1.85845 1.87953 1.88351 1.93783 1.93714 1.95456 1.85869 1.88574 1.88618 1.89062 1.87098 1.88832 1.93200 1.95677 1.92230 2.13175 2.11947 2.03192 2.08344 2.07398 2.12577 2.07880 2.07948 2.12490 2.07547 2.08145 2.12624 2.07470 2.08332 2.12517 2.03234 2.12421 2.12609 1.86837 1.92173 1.92214 1.92330 1.92324 1.90495 1.94523 1.84786 1.94544 1.91059 1.90317 1.91064 0.05165 -3.09969 2.22143 -1.97631 0.09642 -3.13879 -1.04805 1.05349 1.06317 3.13925 -1.06768 0.06978 2.67632 -2.47597 0.13058 -2.48534 0.06828 -0.02614 2.52748 -1.43462 0.67159 2.77060 -2.64827 -0.54206 1.55695 1.13552 -3.04146 -0.94245 -0.58178 1.52140 -2.68506 0.64969 2.75287 -1.45359 3.11969 -1.06032 1.01641 2.32913 -0.17013 -0.12273 -2.62198 2.66701 -0.47161 -2.34770 0.79687 0.07478 -3.06384 2.38486 -0.76713 -2.69469 0.43650 -0.17627 2.95492 0.00899 -3.12996 -3.13562 0.00862 2.13821 -2.09324 0.02614 -1.00589 1.04585 -3.11796 2.10898 -2.11036 -0.00065 -1.03023 1.03362 -3.13985 1.98979 -1.14188 -0.05685 3.09467 -2.21098 0.94054 0.01380 -3.12766 -3.13725 0.00448 -0.02034 3.12410 3.13063 -0.00811 0.00550 -3.13870 -3.13623 0.00275 -0.00079 -3.13405 3.13795 0.00469 -3.13059 0.04604 0.00264 -3.10391 3.13270 -0.04397 -0.00627 3.10024 1.54704 -0.54269 -2.64594 -1.55763 2.63582 0.53257 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000029 0.000004 0.007411 0.001485 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.114914e-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 1 2 3 4 5 5 6 7 7 8 8 8 8 9 9 9 10 10 11 11 11 12 12 12 13 13 15 15 16 16 16 17 17 17 18 18 18 19 19 20 21 22 23 24 25 25 26 26 26 20 21 22 23 14 18 14 25 26 9 10 11 12 10 13 27 14 28 29 30 31 32 33 34 15 35 16 17 36 37 38 39 40 41 19 42 43 20 21 23 22 24 24 25 44 45 46 47 48 1.399 1.3962 1.3969 1.3967 1.4186 1.4895 1.2557 1.4729 1.4657 1.5363 1.5648 1.5287 1.5274 1.5709 1.4853 1.0961 1.4757 1.0932 1.1064 1.1037 1.1055 1.1024 1.1063 1.1065 1.3672 1.0999 1.5183 1.52 1.1081 1.1083 1.1015 1.1086 1.1085 1.1039 1.5095 1.1005 1.1058 1.4097 1.4115 1.4074 1.4054 1.4107 1.4092 1.5095 1.1096 1.1096 1.1106 1.1006 1.1106 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A86 14 25 9 9 10 10 11 8 8 10 10 13 8 8 9 9 14 8 8 8 29 29 30 8 8 8 32 32 33 9 9 15 5 5 6 13 13 16 15 15 15 36 36 37 15 15 15 39 39 40 5 5 5 19 19 42 18 18 20 1 1 19 2 2 19 3 3 21 4 4 20 22 22 23 7 7 7 24 24 44 7 7 7 46 46 47 5 7 8 8 8 8 8 9 9 9 9 9 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 25 25 25 26 26 26 26 26 26 18 26 11 12 11 12 12 13 27 13 27 27 14 28 14 28 28 29 30 31 30 31 31 32 33 34 33 34 34 15 35 35 6 10 10 16 17 17 36 37 38 37 38 38 39 40 41 40 41 41 19 42 43 42 43 43 20 21 21 19 23 23 19 22 22 21 24 24 20 24 24 23 25 25 24 44 45 44 45 45 46 47 48 47 48 48 116.0741 111.3709 119.8706 117.9694 115.2914 119.5105 113.5942 123.9377 113.0251 119.9763 111.5078 116.0085 121.9955 115.5206 118.4241 117.2267 114.1073 110.2501 112.8372 110.1013 107.8661 107.9968 107.6273 112.0482 109.6151 110.7005 108.4864 107.9109 107.961 126.7322 116.0017 117.2659 122.4661 109.7478 127.7834 124.8229 120.5635 114.6134 110.3905 110.554 113.5159 106.4808 107.6907 107.9136 111.0279 110.989 111.9866 106.4971 108.0454 108.0719 108.3205 107.1987 108.1923 110.6939 112.1157 110.1452 122.1432 121.4335 116.4209 119.3712 118.8315 121.7973 119.1038 119.1487 121.7473 118.9154 119.2577 121.8252 118.8725 119.3633 121.7641 116.4431 121.7167 121.8086 107.0499 110.1093 110.1284 110.1963 110.1924 109.1478 111.4547 105.8744 111.4656 109.469 109.0429 109.4712 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 18 18 14 14 14 26 26 26 25 25 25 11 11 12 12 11 11 12 12 9 9 9 10 10 10 12 12 12 9 9 9 10 10 10 11 11 11 13 13 27 27 8 8 10 10 27 27 8 8 9 9 28 28 9 9 35 35 13 13 13 17 17 17 13 13 13 16 16 16 5 5 42 42 43 43 18 18 21 21 18 18 20 20 1 1 19 19 2 2 19 19 3 3 21 21 4 4 20 20 22 22 22 23 23 5 5 5 5 5 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 13 13 13 13 15 15 15 15 15 15 15 15 15 15 15 15 18 18 18 18 18 18 19 19 19 19 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 24 14 14 18 18 18 25 25 25 26 26 26 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 10 10 10 10 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 19 19 19 19 19 19 20 20 20 20 21 21 21 21 23 23 23 23 22 22 22 22 24 24 24 24 24 24 24 24 25 25 25 25 25 6 10 19 42 43 24 44 45 46 47 48 13 27 13 27 14 28 14 28 29 30 31 29 30 31 29 30 31 32 33 34 32 33 34 32 33 34 14 28 14 28 15 35 15 35 15 35 5 6 5 6 5 6 16 17 16 17 36 37 38 36 37 38 39 40 41 39 40 41 20 21 20 21 20 21 1 23 1 23 2 22 2 22 4 24 4 24 3 24 3 24 23 25 23 25 22 25 22 25 7 44 45 7 44 2.9521 -177.6017 127.306 -113.2117 5.5528 -179.8811 -60.0901 60.3218 60.9205 179.8719 -61.1681 3.9985 153.347 -141.8555 7.493 -142.3864 3.9132 -1.4784 144.8212 -82.2462 38.4297 158.6956 -151.7811 -31.1052 89.1608 65.0044 -174.3197 -54.0538 -33.4066 87.0914 -153.9204 37.1479 157.6459 -83.3659 178.6757 -60.8262 58.162 133.4678 -9.7373 -7.0125 -150.2176 152.765 -27.0655 -134.5596 45.6099 4.2362 -175.5943 136.5921 -43.9991 -154.4441 24.9647 -10.1398 169.269 0.5121 -179.3408 -179.6592 0.4878 122.4654 -119.9789 1.4478 -57.6739 59.8818 -178.6915 120.8061 -120.9434 -0.0653 -59.0611 59.1894 -179.9325 113.9618 -65.462 -3.2984 177.2777 -126.727 53.8491 0.7983 -179.194 -179.7506 0.2571 -1.1669 178.9911 179.3779 -0.4641 0.3198 -179.8345 -179.6879 0.1578 -0.0435 -179.575 179.7985 0.267 -179.3764 2.632 0.1535 -177.8381 179.4843 -2.5261 -0.3607 177.6289 88.807 -30.9282 -151.4369 -89.0769 151.1879 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 352.1951127999997 AuxInfo=1/0/N:16,17,11,12,26,13,25,18,15,24,19,9,10,22,23,21,20,14,8,3,4,2,1,6,7,5/E:(1,2)(3,4)(14,15)(16,17)(20,21)(22,23)/CRV:6.3,9.3,10.3,11.3,14.3,15.3,16.3,17.3,18.3,24.1/rA:48FFFFOO1OCCCCCC3C3C3CCCC3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s8;s8s9;s8;s8;s9;s5s6s10;s13;s15;s15;s5;s18;s1s19;s2s19;s3s21;s4s20;s22s23;s7s24;s7;s9;s10;s11;s11;s11;s12;s12;s12;s13;s16;s16;s16;s17;s17;s17;s18;s18;s25;s25;s26;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.724300 0.000000 5.425490 2.668440 0.000000 2.665944 5.425316 4.724742 0.000000 3.526818 3.292713 5.356467 5.503098 0.000000 5.491164 3.158186 5.760138 7.303822 2.262357 0.000000 5.372235 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2.571286 1.763030 0.000000 7.157282 5.440953 6.492136 7.988151 4.578295 4.860626 7.209158 2.162652 3.490860 3.016470 1.097675 2.842554 4.058458 4.072247 4.690856 4.931957 5.750706 5.824328 5.885916 6.586583 5.699375 6.251637 7.072029 6.947045 7.850796 8.245778 4.387973 3.011307 1.772065 1.770539 0.000000 7.262819 3.932845 6.093851 8.626751 3.957412 2.328179 8.363536 2.184029 2.773051 2.783496 3.490058 1.102858 4.204506 2.682850 4.878315 4.595705 6.369252 4.713071 5.285431 6.571152 4.937550 5.982288 7.389524 7.170838 8.372609 9.615052 2.541195 3.831449 3.796192 4.341858 3.824362 0.000000 8.551314 5.316326 7.046360 9.722822 5.267145 4.001151 9.027686 2.161797 3.078643 3.522168 2.831125 1.096213 4.157685 4.048440 4.425639 3.795026 5.861338 6.236823 6.673868 7.849251 6.243882 7.088481 8.537935 8.230017 9.282657 10.151953 3.113966 4.402332 2.617584 3.802102 3.286679 1.769074 0.000000 7.217541 3.850769 5.340256 8.111947 4.287760 3.475000 7.270456 2.165829 3.507751 3.130154 2.769688 1.097832 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2.287822 1.093210 2.718938 3.557765 2.837023 2.165792 4.053777 4.937891 5.044890 3.922018 4.660694 5.620965 4.919365 6.010099 6.600240 6.803652 8.086640 9.338996 3.133851 0.000000 9.364541 6.242966 8.038132 10.649117 5.672721 5.375004 9.952369 2.175253 3.105459 3.510565 1.106416 2.859062 3.369219 4.787602 4.499554 5.486940 5.278309 7.018155 7.545324 8.705003 7.186856 8.044384 9.428235 9.156852 10.200020 11.110125 3.880579 3.720525 0.000000 8.175715 5.878249 7.619055 9.509396 4.695511 5.080414 9.030739 2.205600 2.845412 2.732264 1.103734 3.524813 2.877747 4.149090 4.172800 5.398280 4.833930 6.152635 6.659269 7.652123 6.523726 7.384054 8.401091 8.307632 9.380896 10.231927 3.899544 2.427715 1.786530 0.000000 8.126902 4.902450 6.395602 9.109933 4.724349 4.942667 8.190935 2.172703 3.546607 3.110929 1.105545 2.771503 4.180899 4.171904 5.508358 6.484703 6.395868 6.000682 6.233704 7.326843 5.733464 6.439643 7.894511 7.522282 8.487111 9.327143 4.369057 3.135628 1.789478 1.783111 0.000000 7.666840 4.040751 6.550579 9.237172 4.073143 2.406137 9.279953 2.193712 2.766809 2.834661 3.519450 1.102361 4.198138 2.788564 5.087299 5.120956 6.535368 4.815876 5.586177 6.978658 5.263947 6.422856 7.890991 7.685981 8.953029 10.592781 2.435340 3.874324 3.864719 4.376190 3.789782 0.000000 9.070091 5.214833 7.360463 10.451956 5.353633 4.085670 10.017599 2.166008 3.105541 3.562608 2.815794 1.106338 4.184724 4.137476 5.112989 5.404829 6.368818 6.327018 6.952907 8.311816 6.468120 7.455682 9.103175 8.754804 9.890696 11.236399 3.123501 4.402539 2.670620 3.850514 3.114016 1.792372 0.000000 7.746364 3.566511 5.577607 8.854122 4.303284 3.518544 8.269368 2.179923 3.521286 3.135665 2.811912 1.106451 4.810297 3.393143 5.966343 6.377012 7.255122 5.158438 5.494697 6.833351 4.826450 5.715683 7.489457 7.034816 8.124629 9.480159 3.709006 3.861690 3.229116 3.806391 2.570321 1.785958 1.789741 0.000000 8.528562 6.992943 9.144650 10.369727 5.016000 5.070617 10.538530 2.887773 2.201879 2.919300 2.806375 4.319338 1.099919 4.293869 2.111125 3.527576 2.664634 6.449409 7.362256 8.326794 7.585249 8.672566 9.331661 9.519987 10.759029 11.838507 3.143748 2.740951 3.070041 2.213707 3.821355 4.802756 4.569603 5.041860 0.000000 9.448427 8.707147 11.349590 11.926834 6.393801 5.478979 13.069174 5.425172 3.903212 5.035980 6.310217 6.218825 3.286332 5.474395 2.169245 1.108138 2.809272 7.284509 8.691331 9.642758 9.292802 10.645891 10.955530 11.449225 12.900520 14.500675 3.560189 5.407369 6.452213 6.156016 7.332829 5.939883 6.407124 7.243829 4.167621 0.000000 10.558837 9.012668 11.649204 12.881965 7.129962 5.893384 13.650967 5.201056 3.874420 5.338492 5.964202 5.790444 3.275151 5.979149 2.171438 1.108298 2.828653 8.122616 9.450204 10.550290 9.816426 11.139955 11.794387 12.099920 13.510214 15.049870 3.484815 5.859526 5.809267 5.990466 7.027113 5.622142 5.670584 6.884513 4.163439 1.775706 0.000000 8.937073 7.406126 10.099974 11.269090 5.538857 4.163960 12.165391 4.133947 2.731902 4.001443 5.241794 4.642229 2.740951 4.361664 2.202968 1.101479 3.526008 6.421497 7.778620 8.901229 8.178107 9.533748 10.163255 10.484859 11.922960 13.587696 2.048207 4.677031 5.363164 5.376525 6.203041 4.270260 4.797073 5.698262 3.829051 1.784109 1.786772 0.000000 11.227823 9.993798 12.381563 13.399576 7.859936 7.320191 13.909130 5.727895 4.579855 5.881996 5.861903 6.769299 3.245263 6.955394 2.179084 2.830267 1.108566 9.112113 10.290477 11.253537 10.662587 11.869683 12.406683 12.724762 14.043116 15.239392 4.831470 5.961998 5.621569 5.481862 6.956845 6.989566 6.641426 7.746653 3.445989 3.166885 2.650597 3.852857 0.000000 10.167100 9.690857 12.071048 12.458817 7.174341 6.965866 13.311993 5.910553 4.585198 5.586447 6.194882 7.115662 3.245536 6.501999 2.178525 2.830596 1.108476 8.348201 9.571687 10.381863 10.154609 11.378905 11.585798 12.080008 13.429659 14.670628 4.866762 5.497626 6.267671 5.646374 7.244892 7.223301 7.258912 8.042649 3.442680 2.629715 3.196756 3.842229 1.776380 0.000000 10.184071 9.216495 11.407875 12.206613 6.956705 6.934727 12.605048 5.103593 4.117016 5.067132 4.983883 6.417082 2.632932 6.284522 2.187507 3.515864 1.103886 8.310556 9.351013 10.205454 9.739570 10.856544 11.280182 11.612398 12.867724 13.896895 4.728451 4.847496 4.953119 4.326518 6.008607 6.790196 6.482348 7.247052 2.312944 3.824303 3.838414 4.373026 1.790430 1.790657 0.000000 2.423727 3.960429 5.847502 4.933867 2.097363 3.409867 6.931464 5.715416 5.517068 4.315159 6.735464 6.106154 6.403703 3.119365 7.120675 7.224059 8.255252 1.100483 2.159536 2.654241 3.453632 4.619926 4.059433 4.903731 6.387882 8.377106 5.507604 4.364384 7.737914 6.733885 6.813506 5.654271 7.179562 6.137906 6.758394 7.217561 8.269092 6.593315 9.218495 8.264716 8.407796 0.000000 3.727979 2.800358 5.148158 5.700406 2.114181 2.228687 7.117838 4.991667 5.015760 3.924653 6.195455 4.953113 6.217599 2.470927 7.005208 6.961520 8.342058 1.105798 2.181311 3.331184 2.851302 4.198863 4.539377 4.929585 6.420024 8.550264 4.805110 4.376556 7.101401 6.488429 6.216416 4.335405 5.998745 4.925907 6.714053 7.162596 7.893354 6.132098 9.181508 8.535258 8.577176 1.808884 0.000000 5.803246 4.991517 2.528836 3.893874 6.991578 8.248284 2.127105 9.163759 10.112519 8.634399 9.419223 8.945097 11.237601 7.899648 12.448176 12.935037 13.577290 6.390367 4.905806 4.592405 4.092119 2.705480 3.413031 2.160136 1.109589 2.689902 10.396319 8.541316 10.336925 9.694360 8.624084 8.969278 9.851556 8.067022 11.174753 13.334808 13.829887 12.236881 14.463170 13.961588 13.355948 6.988224 6.747834 0.000000 4.992117 5.803091 3.892648 2.530992 7.144262 8.691546 2.127365 9.868421 10.618000 9.078931 10.179926 9.853008 11.639809 8.273275 12.779402 13.261159 13.837387 6.394117 4.906807 4.094404 4.592632 3.414491 2.705179 2.160106 1.109615 2.692060 10.913464 8.862927 11.183309 10.298629 9.491171 9.813524 10.845628 9.096273 11.567213 13.522530 14.233139 12.613325 14.798339 14.088483 13.616981 6.721236 6.913284 1.808349 0.000000 7.514839 6.906135 4.322581 5.247034 8.661340 10.162072 2.138374 10.481111 11.547277 10.059513 10.393956 10.413569 12.515886 9.608005 13.798010 14.496402 14.772724 8.337011 6.861027 6.426872 6.076965 4.707698 5.150590 4.086562 2.715425 1.110610 12.011976 9.773177 11.265352 10.547560 9.479747 10.655952 11.243808 9.473137 12.250895 14.935747 15.383591 13.913326 15.663806 15.196544 14.381896 8.898166 8.858423 2.501729 3.088909 0.000000 7.331692 7.330254 5.120185 5.133148 8.518729 10.313273 2.059677 10.365066 11.356993 9.850009 10.123147 10.555543 12.147429 9.568713 13.419933 14.255271 14.245698 8.380743 6.976479 6.415403 6.411495 5.205375 5.210846 4.457900 3.348534 1.100627 11.949777 9.376987 11.027693 10.091973 9.249842 10.895229 11.406715 9.693094 11.755918 14.646822 15.174571 13.792229 15.174816 14.621627 13.756462 8.831400 9.088235 3.673970 3.676714 1.805452 0.000000 6.910559 7.516577 5.240906 4.335399 8.787728 10.528159 2.138478 11.104636 11.994800 10.445872 11.089584 11.205524 12.880337 9.920243 14.099796 14.790751 15.014089 8.343010 6.864797 6.083954 6.427612 5.150706 4.714236 4.089252 2.717544 1.110571 12.464938 10.057442 12.048228 11.106873 10.276279 11.378484 12.126598 10.365975 12.611654 15.106270 15.749731 14.248353 15.975793 15.315236 14.626288 8.693180 8.988486 3.088952 2.506499 1.808781 1.805445 0.000000 0.3774428 0.0741186 0.0694720 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= 277 278 281 281 281 MxSgAt= 48 MxSgA2= 48. 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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= 20100 NPrTT= 102990 LenC2= 15141 LenP2D= 45721. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 304 RedAO= T EigKep= 1.81D-04 NBF= 304 NBsUse= 304 1.00D-06 EigRej= -1.00D+00 NBFU= 304 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= 278 278 278 278 278 MxSgAt= 48 MxSgA2= 48. 1 Closed 1 0 1 -1360.12568142736 -1360.17583304628 -0.050151618927 -1360.43131796596 -0.255484919679 -1359.00385851350 1.427459452468 -1360.38572234543 -1.381863831938 -1360.55789773000 -0.172175384571 -1360.55931944940 -0.001421719395 -1360.55993057271 -0.000611123314 -1360.56000927752 -0.000078704806 -1360.56001602715 -0.000006749633 -1360.56032772901 -0.000311701856 -1360.56033201106 -0.000004282047 -1360.56032991632 0.000002094740 -1360.56033250843 -0.000002592116 -1360.56033258796 -0.000000079533 -1360.56033258897 -0.000000001004 -1360.56033258915 -0.000000000182 -1360.56033258913 0.000000000022 -1360.56033259 18 1.355800338517e+03 -7.963637026719e+03 2.861844745447e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 299542 IEndB= 299542 NGot= 939524096 MDV= 939333915 LenX= 939333915 LenY= 939241058 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. -3.27426290e-01 -4.50516199e-01 4.72362979e-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 9 9 9 9 8 8 8 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 1 0.011566592 0.050767490 0.021518421 0.033967088 -0.025711527 -0.036055972 -0.011799434 -0.049918756 -0.021799683 -0.034379010 0.025837695 0.035710759 -0.000288506 0.002712295 0.022290003 0.012560091 -0.011526511 -0.065884102 0.013029949 0.001375772 0.003167172 0.000391059 -0.004124150 -0.004508471 0.005052797 0.000566023 -0.007619605 -0.002480508 0.005457473 0.001983875 0.001021432 0.001837609 0.008983011 -0.004649780 0.000353948 -0.012429320 -0.013838076 0.007323120 0.002299750 0.000555860 0.005105079 0.051298096 0.011426999 0.000320072 0.007809099 -0.002761657 -0.009181806 -0.006881846 0.003889649 0.005935042 0.005569027 -0.002976961 0.012370900 -0.008214082 -0.007461142 0.003617923 -0.002343759 -0.008524669 -0.041021539 -0.018232139 -0.027171941 0.021488553 0.029168219 0.007933046 0.040844616 0.018786697 0.026393052 -0.022955398 -0.029450978 -0.001777411 0.006074988 -0.008022136 0.001448215 -0.000538315 0.000642282 0.011174101 -0.003659019 0.008541172 -0.007472983 -0.003605209 0.000250415 0.003181585 -0.003060756 -0.004126728 0.003548214 -0.004655978 -0.001652882 0.001524591 0.002821304 0.002414344 -0.005215705 -0.002301690 0.000067883 0.000745412 0.000977788 0.000440970 0.005272634 -0.004726510 0.001001962 -0.004754322 -0.003209019 0.002250053 0.003295024 0.005161501 0.006125192 0.002863631 0.000890296 -0.005327002 0.004570541 -0.001144381 0.003293865 -0.002701223 -0.001281833 -0.002110890 0.002745692 -0.005016567 0.003260817 0.005883909 -0.000115737 -0.002275611 -0.002935317 0.003653841 0.001518119 -0.007918017 -0.002737870 -0.001960587 -0.001473168 -0.002044298 0.004589235 0.000744753 0.001091544 -0.005195010 -0.000270903 0.004865905 -0.002072031 -0.007281238 -0.007456947 -0.004406391 -0.006586479 -0.004732016 0.003832204 -0.010067466 0.003275055 0.003756589 0.065884102 0.014803694 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1360.59058537075 -1360.59059639354 -0.000011022795 -1360.59059627119 0.000000122358 -1360.59059643459 -0.000000163401 -1360.59059644129 -0.000000006703 -1360.59059644508 -0.000000003791 -1360.59059644540 -0.000000000316 -1360.59059644542 -0.000000000021 -1360.59059645 8 1.354234055380e+03 -7.857774877912e+03 2.809855411355e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 299542 IEndB= 299542 NGot= 939524096 MDV= 939333915 LenX= 939333915 LenY= 939241058 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -24.307027 -24.305463 -24.305142 -24.304843 -18.807340 -18.775667 -18.759563 -10.027985 -10.027448 -10.027054 -10.026651 -10.026037 -9.974756 -9.971440 -9.967914 -9.965386 -9.944053 -9.932354 -9.919970 -9.916616 -9.909946 -9.894690 -9.891262 -9.888040 -9.888021 -9.880532 -1.143718 -1.142419 -1.131407 -1.130364 -1.004008 -0.943156 -0.930151 -0.840975 -0.804968 -0.761679 -0.729971 -0.718807 -0.700595 -0.669050 -0.652856 -0.631727 -0.623125 -0.620179 -0.607728 -0.597573 -0.582386 -0.568043 -0.529529 -0.517402 -0.508432 -0.503222 -0.490829 -0.483383 -0.478915 -0.462269 -0.456922 -0.443685 -0.435874 -0.432668 -0.426291 -0.424169 -0.421692 -0.415730 -0.409336 -0.405713 -0.398515 -0.393255 -0.387739 -0.385786 -0.382165 -0.375247 -0.369539 -0.367818 -0.365507 -0.354411 -0.353602 -0.351560 -0.344101 -0.340538 -0.337898 -0.337744 -0.333426 -0.325499 -0.323537 -0.319796 -0.309610 -0.306232 -0.287401 -0.281035 -0.280281 -0.265230 -0.253212 -0.245419 -0.240630 -0.229733 -0.216121 -0.193281 -0.087867 -0.063978 -0.051421 -0.033921 -0.006884 0.006476 0.026440 0.047837 0.063580 0.081523 0.085036 0.086977 0.092059 0.095577 0.098135 0.104227 0.106927 0.109948 0.115329 0.118536 0.127541 0.129554 0.135019 0.137916 0.142487 0.143968 0.147978 0.157144 0.158019 0.162612 0.167889 0.171739 0.173664 0.177480 0.188373 0.191031 0.194836 0.199005 0.204863 0.208066 0.209394 0.215546 0.223699 0.224886 0.229173 0.231480 0.232380 0.236112 0.237745 0.241569 0.244161 0.246826 0.249777 0.261419 0.263714 0.272284 0.284852 0.288357 0.294944 0.295906 0.304604 0.311277 0.313773 0.317615 0.322397 0.331399 0.332655 0.337714 0.343988 0.349692 0.357506 0.365432 0.367100 0.370372 0.373431 0.376929 0.379196 0.386016 0.387380 0.393952 0.401118 0.407524 0.419628 0.422137 0.425637 0.432823 0.443349 0.446969 0.452196 0.462372 0.472158 0.479582 0.499251 0.502012 0.519981 0.526202 0.531477 0.537394 0.540716 0.545936 0.548931 0.556504 0.569415 0.581296 0.606024 0.621721 0.647318 0.658272 0.674612 0.683235 0.719046 0.727255 0.735023 0.758570 0.763655 0.793670 0.804648 0.819636 0.838519 0.843102 0.851839 0.856030 0.862645 0.865008 0.874520 0.886267 0.888746 0.895604 0.905112 0.929117 0.937012 0.945668 0.959249 0.960768 0.972189 0.988782 0.999042 1.009320 1.013498 1.024963 1.033595 1.035551 1.043275 1.048382 1.053091 1.062462 1.066189 1.073915 1.078755 1.088316 1.096175 1.107792 1.115517 1.117530 1.120532 1.136564 1.147804 1.160831 1.167864 1.175854 1.184634 1.193709 1.205742 1.215057 1.250217 1.261039 1.283869 1.296296 1.322637 1.335946 1.375992 1.412841 1.442477 1.685520 1.712430 1.782388 1.840823 1.910431 1.926069 2.000793 22.233591 22.350424 22.440700 22.471132 22.497126 22.504147 22.529701 22.551530 22.593366 22.603398 22.612162 22.633668 22.635738 22.645366 22.657353 22.670167 22.676132 22.741083 22.771231 41.505380 41.507103 41.572268 52.934033 52.959276 52.966542 53.000313 37.167528 37.167474 37.167477 37.167370 29.115747 29.118558 29.116910 15.956925 15.955242 15.955575 15.955316 15.955193 15.957459 15.958335 15.953258 15.953075 15.958895 15.959215 15.954754 15.956079 15.957611 15.955217 15.956469 15.955328 15.957139 15.956177 3.578053 3.588313 3.746491 3.749833 2.473467 2.476086 2.786572 1.725139 1.455959 1.785660 1.461303 2.207421 1.614745 1.487896 1.654055 1.522559 1.357611 1.409769 1.671473 2.246827 1.737925 1.879472 1.519341 2.143259 1.776210 2.815484 1.538520 2.727479 1.202165 2.239216 1.616338 1.408548 1.731556 1.508090 1.876093 2.221263 1.388938 1.329856 1.296347 1.902018 2.687031 2.938182 1.624331 1.292244 0.927072 1.308281 2.986681 1.796788 1.248612 2.056993 2.708366 1.224591 1.574090 2.501075 1.806929 1.439255 1.257260 1.351946 2.116976 1.280326 1.441755 2.015812 1.351420 1.873857 1.539276 2.004708 2.115276 1.552315 2.218954 2.333427 2.191238 1.306282 1.838924 2.094816 2.167490 2.880484 1.641002 2.753206 2.168284 2.888278 2.127983 1.160151 1.592765 1.196315 1.601979 1.423166 1.553052 1.853790 2.074244 1.493722 1.506340 1.362073 1.192952 1.038505 1.402934 1.444375 1.349951 1.153228 1.126699 1.784374 1.386881 1.221187 1.118808 1.548341 1.261270 1.163732 1.486533 1.100550 1.290889 1.204526 1.524950 1.404387 1.162909 1.341251 1.617242 1.801761 1.611969 1.691233 1.475229 1.389743 1.513596 1.576086 1.703596 1.481663 1.556852 1.611735 1.543116 1.762584 1.484634 1.363908 1.540032 1.927655 1.706699 1.619019 2.211973 1.493020 1.584823 1.813109 1.410377 1.440040 1.972882 1.913769 2.061353 2.163210 2.264206 2.450154 2.066728 2.285108 2.057672 2.318694 2.012522 1.805148 2.343837 1.924374 1.885141 1.768154 1.796463 1.651297 2.250358 1.948936 1.816945 2.123956 2.161270 1.946129 2.274717 2.494001 2.185876 1.939047 1.974314 2.321908 2.152062 3.118126 2.537363 2.917660 2.113141 2.182522 2.031352 1.934247 2.353872 2.188977 1.952498 2.279531 2.495224 2.557410 2.408302 2.427022 2.596298 2.680284 2.798000 2.799148 2.752849 2.911491 2.912812 3.139282 2.798958 2.987018 3.002559 2.851091 2.967755 2.965967 2.985060 3.019109 3.189380 3.119779 2.903731 3.035126 3.040138 2.965756 2.832278 2.917371 2.953741 2.989695 3.067475 3.068042 2.746036 2.938521 2.824051 2.817840 3.066193 2.923271 3.096791 2.730480 2.887154 2.744454 2.821492 2.602864 2.705471 2.705279 2.797124 2.952561 2.929068 2.874036 2.880837 2.756484 2.828280 2.838636 3.042801 2.998394 3.329691 2.692519 2.685293 3.107044 2.900382 2.981199 2.860035 5.083420 5.084571 5.458372 6.328664 6.425278 6.415808 6.493414 57.403484 57.416868 57.406157 57.405628 57.400849 57.401703 57.415352 57.405025 57.393429 57.391541 57.396186 57.386942 57.398990 57.392235 57.398350 57.381801 57.381863 57.387565 57.396809 105.847562 105.849468 105.838602 135.438661 135.435191 135.435053 135.428839 1.354234055380D+03 PT13460.200S 2017-11-17T19:09:59.000+01:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 F F F F O O O 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 H -0.137362 -0.130161 -0.136385 -0.137139 -0.265253 -0.225067 -0.264036 0.325564 -0.225050 -0.421947 -0.757280 -0.764331 -0.379396 0.265205 0.440143 -0.826765 -0.828814 -0.460112 0.220088 0.047178 0.067889 0.082434 0.066732 0.214906 -0.403795 -0.494612 0.262925 0.269464 0.215623 0.234854 0.225112 0.265957 0.212754 0.216080 0.234755 0.234406 0.225959 0.243953 0.225854 0.223280 0.233496 0.251449 0.262003 0.218761 0.217818 0.207242 0.238215 0.207406 0.00000 -18.77567 -18.75956 -10.02798 -10.02745 -10.02705 -10.02665 -10.02604 -9.97476 -9.97144 -9.96791 -9.96539 -9.94405 -9.93235 -9.91997 -9.91662 -9.90995 -9.89469 -9.89126 -9.88804 -9.88802 -9.88053 -1.14372 -1.14242 -1.13141 -1.13036 -1.00401 -0.94316 -0.93015 -0.84098 -0.80497 -0.76168 -0.72997 -0.71881 -0.70059 -0.66905 -0.65286 -0.63173 -0.62313 -0.62018 -0.60773 -0.59757 -0.58239 -0.56804 -0.52953 -0.51740 -0.50843 -0.50322 -0.49083 -0.48338 -0.47891 -0.46227 -0.45692 -0.44368 -0.43587 -0.43267 -0.42629 -0.42417 -0.42169 -0.41573 -0.40934 -0.40571 -0.39852 -0.39325 -0.38774 -0.38579 -0.38217 -0.37525 -0.36954 -0.36782 -0.36551 -0.35441 -0.35360 -0.35156 -0.34410 -0.34054 -0.33790 -0.33774 -0.33343 -0.32550 -0.32354 -0.31980 -0.30961 -0.30623 -0.28740 -0.28104 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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 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S 1.13099 0.86130 1.02857 0.91624 1.40890 1.10748 1.39768 0.47954 0.34015 0.49147 1.13100 0.86129 1.02863 0.91891 1.27478 1.28615 1.35242 0.41788 0.41351 0.47118 1.13099 0.86130 1.02880 0.91606 1.40835 1.10876 1.39708 0.47821 0.33973 0.49088 1.13099 0.86129 1.02890 0.91585 1.27308 1.28352 1.35749 0.41961 0.41559 0.47348 1.13245 0.85920 0.95277 0.91617 1.05212 1.17859 1.16903 0.26832 0.37603 0.37640 1.13252 0.85916 0.97405 0.86019 1.20898 1.11856 1.05306 0.43457 0.41363 0.21147 1.13245 0.85931 0.95143 0.91057 1.08481 1.29929 1.00866 0.34228 0.43311 0.24572 1.17436 0.81408 0.73800 0.43417 0.87033 0.80406 0.89608 0.08901 -0.06654 -0.06466 1.17427 0.81406 0.73387 0.58259 0.81434 0.88961 0.94020 0.05201 0.12225 0.14715 1.17420 0.81411 0.72965 0.58545 0.85593 0.88838 0.92433 0.09363 0.11160 0.21624 1.17424 0.81429 0.72615 0.71012 0.92772 0.90599 0.88026 0.23527 0.19569 0.16606 1.17422 0.81429 0.72376 0.71919 0.91972 0.91203 0.88905 0.21299 0.20141 0.17670 1.17440 0.81402 0.75234 0.49425 0.88372 0.82247 0.89970 0.05904 0.20082 0.16286 1.17466 0.81387 0.80803 0.24751 0.79265 0.76104 0.87855 0.05958 0.11375 0.05433 1.17447 0.81405 0.75520 0.38874 0.88372 0.78696 0.86948 -0.00222 0.14173 -0.17194 1.17421 0.81430 0.72370 0.73005 0.92355 0.91457 0.88916 0.23719 0.21550 0.17167 1.17423 0.81430 0.72522 0.72818 0.90742 0.91933 0.89361 0.21084 0.23016 0.18751 1.17432 0.81411 0.73619 0.71223 0.78499 0.92981 0.90083 0.03682 0.19311 0.14259 1.17429 0.81398 0.75021 0.40554 0.90615 0.89246 0.82531 -0.06996 -0.16840 0.19906 1.17439 0.81389 0.76726 0.34750 0.93435 0.70605 0.88335 0.13947 0.04664 0.18915 1.17438 0.81385 0.76783 0.34743 0.82405 0.84871 0.85178 0.07460 0.04855 0.17250 1.17440 0.81388 0.76919 0.34193 0.93205 0.70592 0.88373 0.07329 0.04603 0.16726 1.17440 0.81389 0.76865 0.34532 0.82246 0.85072 0.84801 0.09166 0.02731 0.17614 1.17428 0.81395 0.74957 0.41931 0.90316 0.89075 0.82872 -0.06939 -0.13192 0.19510 1.17436 0.81414 0.73821 0.69380 0.89788 0.95630 0.75127 0.12099 0.18902 0.04138 1.17437 0.81436 0.74933 0.66247 0.76737 0.92463 0.93692 0.09316 0.17222 0.19942 0.51410 0.22653 0.51138 0.22010 0.50813 0.27043 0.51332 0.27400 0.50925 0.26448 0.50721 0.23399 0.50900 0.27946 0.50851 0.27535 0.51671 0.28609 0.50702 0.27110 0.50706 0.27236 0.51366 0.25008 0.50739 0.27513 0.50737 0.27392 0.51181 0.26021 0.51086 0.23244 0.49972 0.23339 0.51082 0.27154 0.51081 0.27155 0.51218 0.28119 0.51318 0.24587 0.51217 0.28095 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 F F F F O O O 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 H -0.162323 -0.155739 -0.160166 -0.159824 -0.281094 -0.266198 -0.267648 0.311104 -0.270353 -0.393497 -0.735806 -0.743360 -0.263607 0.296024 0.359799 -0.793891 -0.790792 -0.425000 0.271346 -0.002057 0.076308 0.092326 0.081429 0.226455 -0.377353 -0.494261 0.259368 0.268519 0.221438 0.212688 0.226269 0.258799 0.211539 0.216144 0.197192 0.221889 0.220580 0.236263 0.217478 0.218712 0.227985 0.256696 0.266887 0.217633 0.217634 0.206633 0.240954 0.206879 0.00000 -3.16485008e-01 -3.85343148e-01 3.11809876e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.8044 -0.9794 0.7925 1.4948 -112.5083 -156.2131 -153.8502 6.3587 5.5887 -6.5734 28.3489 -15.3559 -12.9930 6.3587 5.5887 -6.5734 -202.5580 13.6177 -2.4841 3.6952 -32.5508 30.4351 -40.2529 8.2822 -11.3898 19.3917 -13939.6838 -2254.2244 -1263.4469 848.6322 -158.1527 416.5982 53.2394 91.2907 54.5617 -3164.0958 -2856.3431 -574.5850 -79.1871 15.2782 133.7311 0 -1360.5905964 6.333E-9 8.091E-6 21.0767339,-11.4167403,-9.6599937,4.7275285,4.1550494,-4.8871438 C01 [X(C19H22F4O3)] -0.316485 -0.3853431 0.3118099 @ -0.000002004 -0.000005426 -0.000005398 -0.000003349 0.000001406 0.000003243 0.000003493 0.000016712 0.000003146 -0.000001047 0.000003914 -0.000002174 -0.000020843 0.000019487 0.000016568 -0.000010363 -0.000004658 0.000009067 0.000000323 -0.000001608 -0.000000064 0.000012347 0.000012739 -0.000007264 0.000015219 -0.000006252 0.000004660 -0.000036346 -0.000016497 0.000001573 0.000007421 0.000001288 0.000006345 -0.000000691 -0.000000639 0.000001192 -0.000011209 -0.000000712 0.000004116 0.000041401 -0.000006745 -0.000022547 0.000008106 0.000005814 0.000005151 0.000003223 -0.000010192 0.000000501 -0.000005358 0.000001187 -0.000000469 0.000005792 -0.000006252 -0.000001033 -0.000011894 0.000000345 0.000003268 0.000009319 0.000007769 -0.000006100 0.000009022 -0.000002861 -0.000005561 -0.000005288 -0.000028948 0.000006404 -0.000007930 -0.000007501 -0.000016609 0.000006370 0.000014707 -0.000000526 0.000001312 -0.000002436 -0.000005007 0.000001210 -0.000000210 0.000000018 0.000004370 -0.000002035 -0.000000633 -0.000003502 -0.000000958 0.000000872 -0.000000546 0.000001711 0.000005688 -0.000002960 0.000003843 0.000003864 -0.000000956 0.000000313 0.000003129 0.000000456 -0.000003761 0.000004417 -0.000001683 -0.000005391 0.000008091 -0.000000852 0.000001982 0.000001956 -0.000001090 0.000006597 -0.000000020 -0.000000053 0.000000004 -0.000000514 -0.000000090 0.000001224 -0.000001438 0.000000965 0.000000471 0.000000329 0.000001432 0.000002493 -0.000000179 -0.000003124 0.000001979 0.000002074 0.000001602 0.000002587 0.000000030 0.000002950 -0.000001070 -0.000005800 0.000000649 -0.000001779 -0.000004302 -0.000005421 0.000000903 -0.000007271 0.000004390 0.000000430 0.000002484 -0.000000796 0.000000980 -0.000001240 -0.000001872 0.000002670 -0.000001263 -0.000002104 0.000002374 -0.000002772 352.1951127999997 AuxInfo=1/0/N:16,17,11,12,26,13,25,18,15,24,19,9,10,22,23,21,20,14,8,3,4,2,1,6,7,5/E:(1,2)(3,4)(14,15)(16,17)(20,21)(22,23)/CRV:6.3,9.3,10.3,11.3,14.3,15.3,16.3,17.3,18.3,24.1/rA:48FFFFOO1OCCCCCC3C3C3CCCC3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s8;s8s9;s8;s8;s9;s5s6s10;s13;s15;s15;s5;s18;s1s19;s2s19;s3s21;s4s20;s22s23;s7s24;s7;s9;s10;s11;s11;s11;s12;s12;s12;s13;s16;s16;s16;s17;s17;s17;s18;s18;s25;s25;s26;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2020 CBGUSER 000213011 EM64L-G09RevD.01 17-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 138 C1[X(C19H22F4O3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 352.1951127999997 0 1 AuxInfo=1/0/N:16,17,11,12,26,13,25,18,15,24,19,9,10,22,23,21,20,14,8,3,4,2,1,6,7,5/E:(1,2)(3,4)(14,15)(16,17)(20,21)(22,23)/CRV:6.3,9.3,10.3,11.3,14.3,15.3,16.3,17.3,18.3,24.1/rA:48FFFFOO1OCCCCCC3C3C3CCCC3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s8;s8s9;s8;s8;s9;s5s6s10;s13;s15;s15;s5;s18;s1s19;s2s19;s3s21;s4s20;s22s23;s7s24;s7;s9;s10;s11;s11;s11;s12;s12;s12;s13;s16;s16;s16;s17;s17;s17;s18;s18;s25;s25;s26;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-8732.inp" -scrdir="/scratch/" chk=000213011-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 000213011 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 19 19 19 19 16 16 16 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 1 18.9984033 18.9984033 18.9984033 18.9984033 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1 1 1 1 0 0 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 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 (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| 0.000237 0.000050 0.077591 0.025001 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.512761e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2333.0948453030 304 712 304 98 98 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 48 48 48 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 0 352.1951127999997 AuxInfo=1/0/N:16,17,11,12,26,13,25,18,15,24,19,9,10,22,23,21,20,14,8,3,4,2,1,6,7,5/E:(1,2)(3,4)(14,15)(16,17)(20,21)(22,23)/CRV:6.3,9.3,10.3,11.3,14.3,15.3,16.3,17.3,18.3,24.1/rA:48FFFFOO1OCCCCCC3C3C3CCCC3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s8;s8s9;s8;s8;s9;s5s6s10;s13;s15;s15;s5;s18;s1s19;s2s19;s3s21;s4s20;s22s23;s7s24;s7;s9;s10;s11;s11;s11;s12;s12;s12;s13;s16;s16;s16;s17;s17;s17;s18;s18;s25;s25;s26;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.843384 0.000000 5.574548 2.760916 0.000000 2.756470 5.572584 4.842556 0.000000 3.865832 3.031064 5.288224 5.806755 0.000000 5.644631 3.429455 6.180975 7.632314 2.345563 0.000000 5.506157 5.507645 3.447853 3.454382 6.769089 8.493809 0.000000 7.551604 4.598959 6.862017 9.109775 3.724160 3.209605 8.966655 0.000000 7.593075 5.443580 7.922229 9.528688 3.784725 3.060114 9.872921 1.536252 0.000000 6.196282 4.164615 6.548190 7.996704 2.367430 2.454623 8.332303 1.564759 1.570875 0.000000 8.283854 5.361907 7.182054 9.566708 4.651307 4.648180 8.981976 1.528650 2.652554 2.613244 0.000000 7.964790 4.213853 6.492619 9.371703 4.272014 3.138462 9.085864 1.527429 2.625670 2.671351 2.557134 0.000000 8.392719 6.771400 9.139964 10.400188 4.771596 4.398752 10.783233 2.667186 1.485276 2.646736 3.129465 3.930738 0.000000 5.190976 3.284077 5.887387 7.127812 1.418586 1.255717 7.847460 2.659539 2.617668 1.475700 3.900699 3.100204 3.837927 0.000000 9.207993 7.903607 10.372623 11.399094 5.748149 5.158975 12.017790 3.911274 2.550332 3.831346 4.431774 4.989657 1.367183 4.798057 0.000000 9.488447 8.197282 10.831117 11.837780 6.127604 5.058459 12.710106 4.582639 3.123026 4.461271 5.443464 5.319085 2.558352 5.053971 1.518302 0.000000 10.199195 9.219667 11.577703 12.374327 6.928889 6.609183 12.968102 5.139541 3.926397 5.067648 5.319631 6.323285 2.508550 6.134046 1.519958 2.556921 0.000000 2.899664 2.878716 4.960428 4.968948 1.489474 2.762083 6.459387 4.997940 5.045312 3.747891 6.020962 5.235684 6.106461 2.467457 6.966501 7.123570 8.191985 0.000000 2.424732 2.420494 3.720704 3.720302 2.431149 3.935622 5.006106 5.719943 6.091435 4.639006 6.508570 5.854957 7.174687 3.547567 8.171967 8.465869 9.356779 1.509475 0.000000 1.399036 3.680899 4.175702 2.414485 3.497912 5.235181 4.467424 6.959991 7.267528 5.784683 7.632720 7.211245 8.220573 4.780529 9.182616 9.521700 10.263644 2.555422 1.409737 0.000000 3.686001 1.396206 2.413530 4.176525 3.065923 4.181689 4.465939 5.539684 6.241764 4.801248 6.205888 5.422302 7.444253 3.856477 8.560854 8.910096 9.794742 2.548151 1.411488 2.398011 0.000000 4.177787 2.415807 1.396922 3.682772 4.354026 5.563484 3.248288 6.625638 7.471884 6.004443 7.081213 6.467868 8.637369 5.198945 9.811242 10.242325 10.995478 3.846841 2.460704 2.779096 1.405416 0.000000 2.416014 4.176158 3.681897 1.396664 4.671199 6.394755 3.250731 7.854505 8.350631 6.819398 8.362930 8.028852 9.318035 5.919315 10.361433 10.781361 11.418720 3.853612 2.461504 1.407401 2.780212 2.397197 0.000000 3.721401 3.721883 2.422379 2.422109 5.059098 6.572464 2.398310 7.741255 8.476140 6.949802 8.144470 7.737639 9.539362 6.132932 10.681481 11.144659 11.788793 4.401414 2.892041 2.460623 2.460990 1.410748 1.409182 0.000000 4.965419 4.965658 2.888351 2.890918 6.508996 8.017005 1.472943 8.969577 9.813740 8.284846 9.221085 8.925466 10.855372 7.561644 12.041442 12.567957 13.110725 5.910052 4.400944 3.849907 3.848990 2.551033 2.550817 1.509477 0.000000 6.833981 6.833169 4.494362 4.504379 8.225481 9.919190 1.465728 10.271156 11.242565 9.717019 10.183368 10.352775 12.133980 9.280666 13.390453 14.122443 14.307606 7.916856 6.451543 5.862275 5.859227 4.565217 4.568931 3.726403 2.427213 0.000000 7.756256 5.538634 8.174107 9.812185 4.026308 2.661427 10.352157 2.208816 1.096133 2.220753 3.549362 2.707146 2.198947 2.693258 2.786866 2.779503 4.295379 5.056470 6.231006 7.462865 6.412796 7.715388 8.610346 8.758433 10.144531 11.746152 0.000000 5.958549 4.534504 6.631759 7.679131 2.433668 3.342332 7.974413 2.262203 2.287821 1.093210 2.718938 3.557765 2.837023 2.165792 4.053777 4.937890 5.044890 3.922019 4.660694 5.620965 4.919365 6.010098 6.600240 6.803652 8.086640 9.338996 3.133851 0.000000 9.364541 6.242966 8.038132 10.649116 5.672721 5.375004 9.952370 2.175253 3.105459 3.510566 1.106417 2.859061 3.369219 4.787602 4.499553 5.486939 5.278309 7.018156 7.545324 8.705003 7.186856 8.044384 9.428235 9.156852 10.200020 11.110125 3.880578 3.720525 0.000000 8.175714 5.878249 7.619056 9.509396 4.695511 5.080415 9.030739 2.205600 2.845412 2.732264 1.103734 3.524813 2.877747 4.149090 4.172799 5.398280 4.833930 6.152636 6.659270 7.652123 6.523726 7.384054 8.401091 8.307632 9.380896 10.231927 3.899544 2.427715 1.786530 0.000000 8.126902 4.902451 6.395603 9.109932 4.724349 4.942667 8.190935 2.172702 3.546605 3.110929 1.105544 2.771503 4.180899 4.171904 5.508357 6.484702 6.395868 6.000683 6.233705 7.326843 5.733463 6.439643 7.894511 7.522282 8.487111 9.327143 4.369056 3.135628 1.789478 1.783111 0.000000 7.666840 4.040751 6.550579 9.237171 4.073143 2.406136 9.279953 2.193712 2.766808 2.834660 3.519450 1.102362 4.198138 2.788564 5.087299 5.120956 6.535368 4.815876 5.586177 6.978657 5.263947 6.422856 7.890990 7.685982 8.953028 10.592780 2.435340 3.874324 3.864719 4.376190 3.789782 0.000000 9.070092 5.214833 7.360464 10.451955 5.353633 4.085670 10.017600 2.166008 3.105541 3.562608 2.815794 1.106338 4.184724 4.137477 5.112989 5.404829 6.368818 6.327019 6.952908 8.311816 6.468120 7.455682 9.103175 8.754805 9.890696 11.236399 3.123501 4.402540 2.670619 3.850514 3.114016 1.792373 0.000000 7.746365 3.566512 5.577608 8.854122 4.303284 3.518544 8.269369 2.179923 3.521286 3.135666 2.811911 1.106451 4.810297 3.393143 5.966343 6.377011 7.255122 5.158439 5.494698 6.833351 4.826450 5.715684 7.489458 7.034817 8.124629 9.480159 3.709006 3.861691 3.229115 3.806391 2.570321 1.785958 1.789741 0.000000 8.528562 6.992944 9.144650 10.369727 5.016000 5.070617 10.538531 2.887773 2.201878 2.919301 2.806375 4.319338 1.099918 4.293869 2.111124 3.527575 2.664634 6.449410 7.362257 8.326794 7.585249 8.672566 9.331662 9.519988 10.759029 11.838507 3.143748 2.740951 3.070041 2.213707 3.821355 4.802756 4.569603 5.041860 0.000000 9.448427 8.707148 11.349591 11.926834 6.393801 5.478980 13.069175 5.425172 3.903213 5.035980 6.310218 6.218825 3.286332 5.474396 2.169246 1.108138 2.809272 7.284510 8.691332 9.642758 9.292802 10.645891 10.955530 11.449225 12.900520 14.500675 3.560189 5.407369 6.452213 6.156016 7.332829 5.939883 6.407125 7.243829 4.167621 0.000000 10.558836 9.012668 11.649204 12.881964 7.129961 5.893384 13.650967 5.201055 3.874420 5.338492 5.964202 5.790444 3.275151 5.979149 2.171439 1.108298 2.828652 8.122616 9.450204 10.550290 9.816425 11.139954 11.794387 12.099920 13.510213 15.049869 3.484814 5.859526 5.809267 5.990466 7.027113 5.622141 5.670584 6.884513 4.163439 1.775706 0.000000 8.937073 7.406126 10.099974 11.269089 5.538857 4.163960 12.165391 4.133947 2.731902 4.001443 5.241794 4.642229 2.740952 4.361664 2.202968 1.101479 3.526008 6.421497 7.778620 8.901228 8.178106 9.533747 10.163254 10.484859 11.922959 13.587696 2.048207 4.677031 5.363163 5.376525 6.203040 4.270259 4.797073 5.698262 3.829051 1.784110 1.786772 0.000000 11.227822 9.993797 12.381563 13.399575 7.859935 7.320191 13.909130 5.727895 4.579855 5.881996 5.861903 6.769299 3.245262 6.955394 2.179083 2.830266 1.108566 9.112113 10.290476 11.253536 10.662587 11.869683 12.406683 12.724762 14.043116 15.239391 4.831469 5.961997 5.621569 5.481861 6.956844 6.989565 6.641426 7.746652 3.445989 3.166885 2.650597 3.852857 0.000000 10.167100 9.690857 12.071048 12.458817 7.174341 6.965867 13.311994 5.910553 4.585198 5.586447 6.194882 7.115662 3.245536 6.501999 2.178525 2.830596 1.108476 8.348202 9.571688 10.381863 10.154608 11.378905 11.585798 12.080008 13.429659 14.670627 4.866762 5.497626 6.267671 5.646374 7.244891 7.223301 7.258912 8.042649 3.442679 2.629715 3.196756 3.842230 1.776379 0.000000 10.184070 9.216496 11.407875 12.206612 6.956705 6.934728 12.605048 5.103593 4.117017 5.067133 4.983884 6.417082 2.632932 6.284523 2.187507 3.515864 1.103887 8.310556 9.351014 10.205454 9.739570 10.856543 11.280182 11.612399 12.867724 13.896895 4.728451 4.847496 4.953120 4.326518 6.008607 6.790197 6.482349 7.247052 2.312944 3.824303 3.838415 4.373027 1.790430 1.790656 0.000000 2.423727 3.960430 5.847502 4.933867 2.097364 3.409867 6.931464 5.715416 5.517068 4.315159 6.735463 6.106155 6.403702 3.119364 7.120675 7.224058 8.255252 1.100483 2.159536 2.654241 3.453633 4.619926 4.059433 4.903732 6.387882 8.377106 5.507604 4.364384 7.737913 6.733885 6.813506 5.654271 7.179563 6.137906 6.758394 7.217561 8.269092 6.593315 9.218494 8.264716 8.407795 0.000000 3.727979 2.800358 5.148158 5.700406 2.114181 2.228687 7.117838 4.991667 5.015760 3.924653 6.195455 4.953114 6.217599 2.470926 7.005208 6.961520 8.342058 1.105798 2.181311 3.331184 2.851302 4.198863 4.539377 4.929585 6.420024 8.550264 4.805111 4.376556 7.101401 6.488429 6.216416 4.335405 5.998745 4.925908 6.714053 7.162596 7.893354 6.132097 9.181508 8.535258 8.577177 1.808884 0.000000 5.803247 4.991518 2.528835 3.893874 6.991579 8.248285 2.127105 9.163760 10.112519 8.634399 9.419223 8.945098 11.237601 7.899648 12.448176 12.935038 13.577291 6.390368 4.905806 4.592406 4.092120 2.705481 3.413032 2.160136 1.109589 2.689902 10.396319 8.541316 10.336925 9.694360 8.624085 8.969278 9.851557 8.067023 11.174754 13.334809 13.829887 12.236881 14.463170 13.961588 13.355948 6.988224 6.747835 0.000000 4.992118 5.803091 3.892647 2.530992 7.144261 8.691545 2.127364 9.868420 10.618000 9.078931 10.179925 9.853008 11.639808 8.273274 12.779401 13.261158 13.837387 6.394117 4.906807 4.094404 4.592632 3.414490 2.705178 2.160105 1.109615 2.692059 10.913464 8.862927 11.183308 10.298628 9.491171 9.813524 10.845628 9.096273 11.567213 13.522530 14.233138 12.613324 14.798338 14.088483 13.616980 6.721236 6.913284 1.808349 0.000000 7.514840 6.906135 4.322581 5.247035 8.661340 10.162072 2.138373 10.481111 11.547276 10.059513 10.393955 10.413570 12.515886 9.608005 13.798010 14.496402 14.772724 8.337011 6.861026 6.426873 6.076966 4.707699 5.150591 4.086562 2.715425 1.110610 12.011976 9.773177 11.265352 10.547560 9.479748 10.655952 11.243808 9.473137 12.250895 14.935748 15.383591 13.913325 15.663806 15.196544 14.381896 8.898166 8.858423 2.501729 3.088909 0.000000 7.331692 7.330254 5.120185 5.133147 8.518729 10.313273 2.059677 10.365066 11.356993 9.850008 10.123146 10.555543 12.147429 9.568712 13.419932 14.255270 14.245698 8.380743 6.976478 6.415404 6.411495 5.205375 5.210846 4.457900 3.348535 1.100628 11.949777 9.376987 11.027693 10.091973 9.249842 10.895229 11.406715 9.693094 11.755918 14.646822 15.174570 13.792228 15.174815 14.621627 13.756462 8.831400 9.088234 3.673970 3.676713 1.805452 0.000000 6.910560 7.516577 5.240906 4.335400 8.787728 10.528160 2.138478 11.104636 11.994800 10.445872 11.089584 11.205525 12.880338 9.920243 14.099796 14.790751 15.014090 8.343010 6.864797 6.083955 6.427613 5.150707 4.714236 4.089252 2.717545 1.110571 12.464939 10.057442 12.048229 11.106873 10.276280 11.378484 12.126599 10.365976 12.611655 15.106271 15.749731 14.248353 15.975793 15.315236 14.626288 8.693181 8.988487 3.088952 2.506500 1.808781 1.805444 0.000000 C19H22F4O3 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 0 352.1951127999997 AuxInfo=1/0/N:16,17,11,12,26,13,25,18,15,24,19,9,10,22,23,21,20,14,8,3,4,2,1,6,7,5/E:(1,2)(3,4)(14,15)(16,17)(20,21)(22,23)/CRV:6.3,9.3,10.3,11.3,14.3,15.3,16.3,17.3,18.3,24.1/rA:48FFFFOO1OCCCCCC3C3C3CCCC3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s8;s8s9;s8;s8;s9;s5s6s10;s13;s15;s15;s5;s18;s1s19;s2s19;s3s21;s4s20;s22s23;s7s24;s7;s9;s10;s11;s11;s11;s12;s12;s12;s13;s16;s16;s16;s17;s17;s17;s18;s18;s25;s25;s26;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3774428 0.0741186 0.0694720 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= 20100 NPrTT= 102990 LenC2= 15141 LenP2D= 45721. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 304 RedAO= T EigKep= 1.81D-04 NBF= 304 NBsUse= 304 1.00D-06 EigRej= -1.00D+00 NBFU= 304 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= 278 278 278 278 278 MxSgAt= 48 MxSgA2= 48. 1 Closed 1 0 1 -1360.17375863538 -1360.15314705639 0.020611578988 -1360.40268579397 -0.249538737583 -1359.35727445773 1.045411336245 -1360.49530833463 -1.138033876899 -1360.58559742166 -0.090289087031 -1360.58967611729 -0.004078695636 -1360.59013038707 -0.000454269776 -1360.59022198149 -0.000091594418 -1360.59023385047 -0.000011868988 -1360.59050098099 -0.000267130511 -1360.59050711939 -0.000006138403 -1360.59050439568 0.000002723708 -1360.59050757613 -0.000003180448 -1360.59050770517 -0.000000129039 -1360.59050770722 -0.000000002050 -1360.59050770742 -0.000000000200 -1360.59050770755 -0.000000000131 -1360.59050770751 0.000000000038 -1360.59050771 19 1.354234477419e+03 -7.857775326634e+03 2.809855496205e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 300046 IEndB= 300046 NGot= 939524096 MDV= 939333411 LenX= 939333411 LenY= 939240554 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= 48. Will process 49 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111111111111 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= 939523308 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= 610000000 NMat= 147 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= 147 NMatS0= 147 NMatT0= 0 NMatD0= 147 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 147 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 144 vectors produced by pass 0 Test12= 2.02D-14 1.00D-09 XBig12= 4.85D+02 8.88D+00. AX will form 144 AO Fock derivatives at one time. 144 vectors produced by pass 1 Test12= 2.02D-14 1.00D-09 XBig12= 1.34D+02 3.14D+00. 144 vectors produced by pass 2 Test12= 2.02D-14 1.00D-09 XBig12= 8.74D-01 9.05D-02. 144 vectors produced by pass 3 Test12= 2.02D-14 1.00D-09 XBig12= 3.77D-04 3.05D-03. 95 vectors produced by pass 4 Test12= 2.02D-14 1.00D-09 XBig12= 7.19D-08 1.64D-05. 11 vectors produced by pass 5 Test12= 2.02D-14 1.00D-09 XBig12= 8.37D-12 2.60D-07. 3 vectors produced by pass 6 Test12= 2.02D-14 1.00D-09 XBig12= 3.43D-15 6.49D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 685 with 147 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 235.73 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 326.989 18.379 211.243 -9.435 3.540 168.943 481.512 26.204 394.577 -40.386 27.614 301.641 (Enter /mnt/data/applications/G09/g09/l716.exe) PT5356.200S 2017-11-17T19:44:10.000+01:00 -24.30703 -24.30547 -24.30515 -24.30484 -18.80734 -18.77566 -18.75957 -10.02798 -10.02745 -10.02705 -10.02665 -10.02604 -9.97475 -9.97144 -9.96791 -9.96538 -9.94405 -9.93234 -9.91996 -9.91662 -9.90994 -9.89469 -9.89125 -9.88804 -9.88802 -9.88052 -1.14372 -1.14242 -1.13141 -1.13037 -1.00401 -0.94315 -0.93015 -0.84097 -0.80496 -0.76168 -0.72997 -0.71881 -0.70059 -0.66905 -0.65286 -0.63173 -0.62312 -0.62017 -0.60773 -0.59757 -0.58239 -0.56804 -0.52953 -0.51740 -0.50843 -0.50323 -0.49083 -0.48339 -0.47891 -0.46227 -0.45692 -0.44368 -0.43587 -0.43267 -0.42629 -0.42417 -0.42169 -0.41573 -0.40933 -0.40571 -0.39852 -0.39326 -0.38774 -0.38578 -0.38216 -0.37524 -0.36954 -0.36782 -0.36551 -0.35441 -0.35360 -0.35156 -0.34410 -0.34054 -0.33790 -0.33774 -0.33342 -0.32550 -0.32354 -0.31980 -0.30961 -0.30623 -0.28740 -0.28104 -0.28029 -0.26524 -0.25322 -0.24542 -0.24063 -0.22973 -0.21612 -0.19328 -0.08787 -0.06398 -0.05141 -0.03391 -0.00688 0.00648 0.02644 0.04783 0.06358 0.08153 0.08504 0.08698 0.09207 0.09560 0.09814 0.10423 0.10692 0.10995 0.11534 0.11853 0.12754 0.12956 0.13501 0.13791 0.14248 0.14397 0.14797 0.15714 0.15802 0.16263 0.16788 0.17174 0.17367 0.17748 0.18837 0.19105 0.19483 0.19900 0.20486 0.20808 0.20940 0.21555 0.22370 0.22488 0.22918 0.23147 0.23238 0.23611 0.23774 0.24157 0.24415 0.24682 0.24978 0.26140 0.26370 0.27230 0.28487 0.28836 0.29496 0.29594 0.30461 0.31128 0.31378 0.31763 0.32242 0.33142 0.33266 0.33772 0.34403 0.34968 0.35750 0.36545 0.36710 0.37039 0.37345 0.37692 0.37924 0.38601 0.38739 0.39398 0.40114 0.40749 0.41967 0.42213 0.42563 0.43282 0.44335 0.44697 0.45221 0.46235 0.47216 0.47959 0.49927 0.50202 0.51998 0.52622 0.53149 0.53742 0.54073 0.54594 0.54893 0.55652 0.56942 0.58133 0.60608 0.62172 0.64731 0.65830 0.67462 0.68324 0.71904 0.72724 0.73500 0.75857 0.76369 0.79367 0.80467 0.81963 0.83852 0.84309 0.85184 0.85603 0.86266 0.86501 0.87452 0.88627 0.88875 0.89560 0.90511 0.92912 0.93701 0.94567 0.95925 0.96077 0.97220 0.98877 0.99904 1.00932 1.01350 1.02497 1.03360 1.03555 1.04328 1.04839 1.05309 1.06245 1.06617 1.07392 1.07878 1.08832 1.09617 1.10779 1.11552 1.11753 1.12053 1.13656 1.14781 1.16082 1.16787 1.17585 1.18464 1.19371 1.20575 1.21506 1.25022 1.26103 1.28388 1.29628 1.32264 1.33591 1.37601 1.41290 1.44247 1.68555 1.71243 1.78240 1.84081 1.91040 1.92605 2.00080 22.23359 22.35043 22.44070 22.47113 22.49713 22.50415 22.52971 22.55153 22.59337 22.60340 22.61216 22.63367 22.63574 22.64538 22.65736 22.67018 22.67614 22.74108 22.77123 41.50539 41.50710 41.57227 52.93403 52.95927 52.96654 53.00031 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 F F F F O O O 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 H -0.162325 -0.155744 -0.160155 -0.159818 -0.281182 -0.266285 -0.267641 0.311406 -0.270835 -0.393098 -0.735676 -0.743532 -0.263694 0.296202 0.359953 -0.793891 -0.790873 -0.424988 0.271589 -0.002244 0.076284 0.092047 0.081399 0.226807 -0.377440 -0.494306 0.259477 0.268333 0.221409 0.212641 0.226230 0.258822 0.211557 0.216139 0.197189 0.221879 0.220570 0.236255 0.217488 0.218718 0.227998 0.256693 0.266847 0.217670 0.217636 0.206645 0.240967 0.206877 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 F F F F O O O C C C C C C C C C C C C C C C C C C C -0.162325 -0.155744 -0.160155 -0.159818 -0.281182 -0.266285 -0.267641 0.311406 -0.011358 -0.124765 -0.075395 -0.057014 -0.066505 0.296202 0.359953 -0.115188 -0.126670 0.098552 0.271589 -0.002244 0.076284 0.092047 0.081399 0.226807 0.057866 0.160183 0.00000 -3.02690370e-01 -4.31026862e-01 2.61718358e-01 3.26988665e+02 1.83789937e+01 2.11243466e+02 -9.43503690e+00 3.53980778e+00 1.68943189e+02 -8.0696 -7.0049 -2.8700 -0.0004 0.0005 0.0008 5.5468 9.9818 14.5392 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 4.2407 9.1242 14.2712 19.0165 21.7445 45.0385 56.5260 76.9208 80.3517 95.9099 109.1500 119.6231 125.1429 129.6486 145.6990 165.9433 173.8837 182.8972 192.3910 200.0384 210.2062 230.5369 239.3506 249.1791 266.5972 274.4438 277.1137 283.1985 285.6910 295.2772 326.3413 335.9722 344.9598 369.3038 393.1018 405.1587 414.8466 430.8978 448.6351 465.1902 474.1158 502.1496 513.4465 560.5108 609.9027 619.2893 638.7871 663.6935 672.7463 714.2990 724.1384 740.4455 805.7884 819.0794 834.8670 858.6205 875.9916 878.4967 882.8755 921.2457 948.0016 952.2108 964.4954 973.1665 990.6711 1004.3424 1015.1672 1034.9694 1038.1842 1039.8691 1051.4251 1063.2248 1075.6957 1082.2670 1095.2701 1107.8438 1112.6880 1123.9517 1149.5242 1164.7385 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