Gaussian 09 GINC-KIMIK2133 CBGUSER 000036597 EM64L-G09RevD.01 4-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 408.2299999999997 0 1 AuxInfo=1/0/N:27,31,29,30,23,22,26,19,28,24,21,18,25,14,13,12,10,20,17,16,15,11,9,8,7,4,3,5,6,2,1/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.1,24.1,25.1,26.1/rA:47OOOO1OOO1O1O1C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CC3CCCHHHHHHHHHHHHHHHH/rB:;;;;;;;;;s1s10;;s12;;s2s11s12;s3s10s13;s4s10s14;s1s14;s14;s7s12;s8s13;s18;s19;s5s22s23;s6s20;s21s25;s19;s2s9;s5;s6;s28;s22;s23;s26;s27;s27;s27;s3;s29;s29;s29;s30;s30;s30;s31;s31;s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-22821.inp" -scrdir="/scratch/" chk=000036597.chk nprocshared=8 mem=31GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000036597 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 16 16 16 16 16 16 16 16 16 12 12 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 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 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 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 0 0 0 0 0 0 0 0 0 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 2 2 3 3 4 5 5 6 6 7 8 9 10 10 10 11 12 12 12 13 13 14 14 14 18 19 19 20 21 22 22 23 23 25 26 27 27 27 28 29 29 29 30 30 30 31 31 31 11 18 15 28 16 38 17 24 29 25 30 20 21 28 11 16 17 15 13 15 20 16 21 17 18 19 22 23 27 25 26 24 32 24 33 26 34 35 36 37 31 39 40 41 42 43 44 45 46 47 1.3736 1.373 1.3655 1.4028 1.3642 0.9684 1.2216 1.3615 1.4267 1.3804 1.414 1.2256 1.225 1.2238 1.3937 1.398 1.4715 1.3971 1.3969 1.4003 1.4769 1.3998 1.4755 1.4708 1.3943 1.3973 1.3963 1.3951 1.4946 1.4832 1.4773 1.3953 1.0853 1.3949 1.0876 1.3349 1.0854 1.0948 1.0948 1.0964 1.5 1.0953 1.095 1.0953 1.0956 1.0941 1.0957 1.0927 1.0937 1.0928 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 11 15 16 24 25 11 11 16 1 1 10 13 13 15 12 12 16 17 17 18 2 2 11 3 3 10 4 4 10 1 1 14 14 14 23 7 7 12 8 8 13 18 18 24 19 19 24 5 5 22 6 6 20 21 21 25 19 19 19 35 35 36 2 2 9 5 5 5 39 39 40 6 6 6 42 42 43 28 28 28 45 45 46 1 2 3 5 6 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 27 27 27 28 28 28 29 29 29 29 29 29 30 30 30 30 30 30 31 31 31 31 31 31 18 28 38 29 30 16 17 17 10 15 15 15 20 20 16 21 21 18 19 19 11 12 12 10 13 13 10 14 14 14 22 22 23 27 27 12 25 25 13 26 26 24 32 32 24 33 33 22 23 23 20 26 26 25 34 34 35 36 37 36 37 37 9 31 31 39 40 41 40 41 41 42 43 44 43 44 44 45 46 47 46 47 47 118.3123 113.9487 111.3582 117.0569 110.7617 120.6198 118.6777 120.7025 123.8451 116.381 119.7739 119.9923 120.57 119.4377 120.1266 120.4057 119.4677 118.6891 120.7676 120.5433 118.082 121.9233 119.9947 120.1643 120.343 119.4927 121.6761 121.6849 116.639 123.8367 116.504 119.6593 119.5337 123.8513 116.615 122.5383 119.7098 117.752 123.3449 118.98 117.6751 120.0172 116.6278 123.3549 120.1377 120.8779 118.9844 119.9312 119.96 120.1088 116.4978 122.142 121.3601 122.237 116.9749 120.7881 110.9009 110.8993 111.8277 110.5648 106.2329 106.2269 125.9255 109.8623 124.2121 111.5764 107.1448 111.5732 106.9316 112.3195 106.9314 111.5406 108.149 111.267 107.8685 110.0039 107.862 109.7664 109.3665 109.7077 108.6271 110.6645 108.6788 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 18 18 11 11 28 28 15 15 38 38 29 29 24 24 24 30 30 25 25 25 16 16 17 17 11 11 17 17 11 11 16 16 1 1 10 10 15 15 20 20 13 13 20 20 13 13 15 15 12 12 21 21 12 12 16 16 18 18 19 19 17 17 19 19 17 17 18 18 1 1 14 14 14 14 27 27 14 14 14 23 23 23 7 7 12 12 8 8 13 13 18 18 32 32 19 19 33 33 6 6 20 20 2 2 2 9 9 9 1 1 1 1 2 2 2 2 3 3 5 5 5 5 5 6 6 6 6 6 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 14 14 14 18 18 18 18 19 19 19 19 19 19 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 25 25 25 25 28 28 28 28 28 28 11 11 18 18 15 15 28 28 16 16 24 24 29 29 29 25 25 30 30 30 11 11 11 11 16 16 16 16 17 17 17 17 15 15 15 15 13 13 13 13 15 15 15 15 20 20 20 20 16 16 16 16 21 21 21 21 17 17 17 17 18 18 18 18 19 19 19 19 22 22 22 22 23 23 23 23 27 27 27 27 27 27 25 25 25 25 26 26 26 26 24 24 24 24 24 24 24 24 26 26 26 26 31 31 31 31 31 31 10 15 14 22 11 12 9 31 10 13 22 23 39 40 41 20 26 42 43 44 1 15 1 15 3 13 3 13 4 14 4 14 2 12 2 12 16 21 16 21 2 11 2 11 7 25 7 25 3 10 3 10 8 26 8 26 4 10 4 10 1 22 1 22 23 27 23 27 24 32 24 32 24 33 24 33 35 36 37 35 36 37 6 26 6 26 25 34 25 34 5 23 5 23 5 22 5 22 21 34 21 34 45 46 47 45 46 47 -0.0476 179.943 0.0457 -179.9262 90.0099 -89.9981 -0.1086 179.9929 166.7917 -13.2023 0.0582 -179.9979 -63.3033 179.9701 63.2455 90.0387 -90.0054 -60.3462 -178.8055 62.903 179.9928 0.0025 0.0015 -179.9888 -179.9991 -0.0051 -0.008 179.9861 -179.9702 0.0453 0.0386 -179.946 0.0051 -179.9871 179.9962 0.004 0.0052 -179.9964 -179.995 0.0034 -179.9997 -0.0078 0.0005 179.9924 179.925 -0.0299 -0.0752 179.9699 179.9953 0.0012 -0.0032 -179.9972 179.9839 0.0158 -0.0177 -179.9858 179.9684 -0.0471 -0.0618 179.9227 0.0022 179.9733 -179.9676 0.0035 -179.9563 0.0225 0.0129 179.9917 179.9535 -0.038 -0.0197 179.9889 -0.0131 -179.9998 -179.9934 0.0199 -61.6277 61.6233 179.9935 118.3516 -118.3973 -0.0272 0.0389 -179.9174 179.9951 0.0388 -179.9769 0.0939 -0.0073 -179.9365 179.9634 0.0195 -0.0458 -179.9896 -179.9469 -0.003 0.0401 179.9839 -179.9741 -0.0475 -0.0203 179.9063 -60.4215 -179.5046 61.3846 119.6779 0.5948 -118.516 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 251 282 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 47 47 47 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= 23871 NPrTT= 124950 LenC2= 19000 LenP2D= 57967. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 342 RedAO= T EigKep= 7.68D-05 NBF= 342 NBsUse= 342 1.00D-06 EigRej= -1.00D+00 NBFU= 342 Using GEDIIS/GDIIS optimizer. local minimum Step number 23 out of a maximum of 251 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00046 0.00471 0.00750 0.00956 0.01173 0.01245 0.01338 0.01521 0.01608 0.01663 0.01750 0.01800 0.01829 0.01858 0.01935 0.01981 0.02015 0.02021 0.02061 0.02078 0.02120 0.02127 0.02130 0.02142 0.02144 0.02152 0.02154 0.02161 0.02201 0.02293 0.02413 0.03770 0.03811 0.04105 0.06133 0.07177 0.07230 0.07253 0.07657 0.09624 0.09733 0.10080 0.10370 0.10729 0.15173 0.15382 0.15883 0.15960 0.15994 0.16000 0.16000 0.16001 0.16006 0.16010 0.16049 0.16087 0.16401 0.16580 0.16862 0.20231 0.21900 0.23077 0.23128 0.23501 0.24016 0.24230 0.24620 0.24870 0.24982 0.24992 0.24996 0.24999 0.25001 0.25004 0.25015 0.25017 0.25110 0.25416 0.25816 0.27393 0.28697 0.30346 0.31197 0.31335 0.32422 0.32648 0.33087 0.33610 0.34010 0.34097 0.34205 0.34208 0.34216 0.34253 0.34270 0.34300 0.34408 0.34443 0.34497 0.34643 0.34936 0.35109 0.35323 0.35420 0.35852 0.36315 0.36981 0.39631 0.40211 0.41017 0.41762 0.42436 0.43551 0.44091 0.44538 0.45301 0.45715 0.45879 0.46343 0.46500 0.46922 0.47814 0.48361 0.49607 0.50905 0.53005 0.54780 0.55572 0.60465 0.66271 0.85101 0.92289 0.93176 0.94501 1.05509 RFO step: Lambda=-3.22238154D-07. 1 2 3 0.00132669 0.00000121 0.00000000 0.00000073 0.00000025 0.00000025 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 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 2.62094 2.66526 2.65051 2.72143 2.55803 2.01180 2.39870 2.63184 2.77479 2.60025 2.80591 2.40750 2.47385 2.34023 2.67108 2.72909 2.83667 2.70491 2.70616 2.66712 2.82920 2.71807 2.77466 2.81425 2.68519 2.72966 2.65675 2.65557 2.86463 2.84666 2.73313 2.66326 2.06261 2.68630 2.06725 2.61042 2.06554 2.08499 2.08507 2.08523 2.84046 2.09113 2.07700 2.09120 2.07878 2.07946 2.08174 2.08760 2.07764 2.08199 2.09289 2.09548 1.86318 2.05570 2.17395 2.03745 2.09506 2.15067 2.13814 1.99014 2.15488 2.06722 2.09939 2.11596 2.11925 2.09405 2.06987 2.09427 2.14629 2.04262 2.02382 2.16770 2.08978 2.09361 2.09190 2.09768 2.13175 2.13458 2.01684 2.12847 1.98249 2.17222 2.07602 2.14284 2.06432 2.14490 2.09546 2.04271 2.10132 2.09164 2.09020 2.04788 2.07515 2.16015 2.12920 2.09812 2.05587 2.17259 2.01218 2.09842 2.14245 2.02956 2.11083 2.12771 2.05725 2.09821 1.94511 1.94606 1.92237 1.83279 1.90777 1.90746 2.13718 1.89851 2.24743 1.93796 1.83394 1.93802 1.91712 1.91813 1.91711 1.93373 1.80010 1.93789 1.94195 1.91172 1.93663 1.88356 1.92112 1.93465 1.91067 1.88100 1.93166 0.00333 -3.12959 -0.01659 3.12700 2.04138 -1.16657 -0.19735 2.95612 -3.13836 0.00147 -0.00247 3.13910 -1.06768 -3.13943 1.07200 0.20127 -2.96844 -1.22290 2.98081 0.90557 -3.11526 0.01684 0.02627 -3.12481 3.13031 -0.00951 -0.01122 3.13214 3.09696 -0.04069 -0.04469 3.10084 -0.08668 3.11811 3.06367 -0.01472 0.00215 3.13832 -3.10247 0.03370 -3.06830 0.00457 0.03595 3.10882 3.06531 -0.05976 -0.03826 3.11986 -3.13940 0.00043 0.00755 -3.13582 3.13633 0.00191 -0.01053 3.13823 -3.10944 0.02821 0.02976 -3.11577 -0.00056 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0.00009 0.00010 0.00001 -0.00011 0.00001 0.00006 -0.00006 -0.00005 0.00007 -0.00002 -0.00002 0.00013 -0.00011 -0.00010 0.00008 0.00001 -0.00006 -0.00006 0.00011 -0.00002 -0.00004 0.00006 0.00011 0.00001 -0.00012 -0.00017 0.00001 0.00016 -0.00010 0.00005 0.00005 0.00002 0.00001 -0.00003 0.00004 -0.00009 0.00005 -0.00009 -0.00007 0.00017 -0.00019 -0.00031 0.00050 -0.00001 0.00006 -0.00006 -0.00013 0.00004 0.00009 -0.00005 0.00010 -0.00004 -0.00002 0.00001 -0.00001 0.00002 -0.00002 0.00001 0.00025 0.00002 0.00023 -0.00048 -0.00007 0.00007 -0.00007 -0.00010 0.00012 -0.00002 0.00002 0.00005 0.00003 -0.00012 -0.00029 -0.00011 0.00068 0.00075 -0.00040 -0.00049 -0.00012 -0.00017 -0.00001 0.00000 -0.00007 -0.00009 -0.00011 -0.00232 -0.00171 0.00093 0.00136 0.00117 0.00031 0.00048 0.00042 0.00059 -0.00066 -0.00061 -0.00078 -0.00072 -0.00246 -0.00059 -0.00234 -0.00047 0.00023 0.00016 0.00008 0.00000 0.00021 0.00009 0.00039 0.00027 -0.00042 -0.00035 -0.00061 -0.00053 -0.00020 0.00003 -0.00002 0.00021 0.00034 0.00028 0.00045 0.00040 -0.00036 -0.00011 -0.00047 -0.00022 0.00222 0.00034 0.00211 0.00023 0.00009 -0.00011 0.00019 -0.00001 0.00006 0.00017 -0.00004 0.00007 -0.00015 -0.00015 0.00004 0.00003 0.00007 0.00006 -0.00004 -0.00005 -0.00076 -0.00089 -0.00077 -0.00065 -0.00078 -0.00066 0.00035 -0.00028 0.00013 -0.00050 -0.00014 0.00005 -0.00038 -0.00019 0.00000 -0.00001 0.00000 -0.00001 -0.00005 -0.00004 -0.00004 -0.00003 0.00010 -0.00009 0.00069 0.00050 -0.00145 -0.00132 -0.00140 -0.00154 -0.00141 -0.00149 2.62093 2.66538 2.65034 2.72126 2.55798 2.01246 2.39885 2.63190 2.77487 2.60045 2.80527 2.40746 2.47407 2.34030 2.67107 2.72913 2.83668 2.70506 2.70638 2.66707 2.82913 2.71820 2.77432 2.81422 2.68524 2.72976 2.65677 2.65557 2.86463 2.84687 2.73318 2.66325 2.06264 2.68635 2.06728 2.61034 2.06554 2.08502 2.08508 2.08528 2.84047 2.09115 2.07704 2.09122 2.07893 2.07960 2.08170 2.08764 2.07767 2.08200 2.09292 2.09582 1.86354 2.05565 2.17431 2.03748 2.09508 2.15063 2.13810 1.99010 2.15495 2.06714 2.09938 2.11605 2.11936 2.09406 2.06975 2.09428 2.14634 2.04256 2.02377 2.16778 2.08976 2.09359 2.09202 2.09757 2.13165 2.13466 2.01685 2.12841 1.98243 2.17233 2.07600 2.14280 2.06438 2.14501 2.09547 2.04259 2.10115 2.09165 2.09036 2.04779 2.07520 2.16020 2.12922 2.09812 2.05584 2.17262 2.01209 2.09847 2.14236 2.02949 2.11100 2.12752 2.05694 2.09871 1.94511 1.94612 1.92231 1.83266 1.90781 1.90755 2.13713 1.89860 2.24738 1.93794 1.83395 1.93801 1.91714 1.91811 1.91712 1.93398 1.80011 1.93812 1.94147 1.91165 1.93670 1.88348 1.92101 1.93477 1.91065 1.88102 1.93172 0.00336 -3.12971 -0.01689 3.12689 2.04205 -1.16582 -0.19775 2.95563 -3.13847 0.00130 -0.00248 3.13910 -1.06775 -3.13952 1.07189 0.19895 -2.97015 -1.22197 2.98217 0.90674 -3.11495 0.01731 0.02670 -3.12422 3.12965 -0.01011 -0.01200 3.13142 3.09451 -0.04129 -0.04703 3.10037 -0.08646 3.11827 3.06375 -0.01472 0.00236 3.13841 -3.10208 0.03397 -3.06873 0.00422 0.03534 3.10829 3.06511 -0.05974 -0.03827 3.12007 -3.13906 0.00071 0.00800 -3.13542 3.13598 0.00180 -0.01100 3.13801 -3.10723 0.02855 0.03187 -3.11554 -0.00048 3.13869 -3.13972 -0.00056 -3.14012 0.00382 -0.00095 -3.14020 3.14089 -0.00072 0.00154 -3.14007 0.00145 -3.13994 3.14081 -0.00058 -1.03796 1.00378 3.12468 2.10596 -2.13549 -0.01459 0.04003 -3.07280 -3.11781 0.05254 3.13932 -0.00861 -0.00965 3.12561 3.14056 -0.00102 -0.00101 3.14059 3.14116 -0.00044 -0.00062 3.14095 -3.13337 0.01470 -0.01875 3.12932 -1.32124 2.87783 0.73486 1.83311 -0.25100 -2.39397 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000219 0.000028 0.007136 0.001327 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.163418e-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 1 2 2 3 3 4 5 5 6 6 7 8 9 10 10 10 11 12 12 12 13 13 14 14 14 18 19 19 20 21 22 22 23 23 25 26 27 27 27 28 29 29 29 30 30 30 31 31 31 11 18 15 28 16 38 17 24 29 25 30 20 21 28 11 16 17 15 13 15 20 16 21 17 18 19 22 23 27 25 26 24 32 24 33 26 34 35 36 37 31 39 40 41 42 43 44 45 46 47 1.3869 1.4104 1.4026 1.4401 1.3537 1.0646 1.2693 1.3927 1.4684 1.376 1.4848 1.274 1.3091 1.2384 1.4135 1.4442 1.5011 1.4314 1.432 1.4114 1.4971 1.4383 1.4683 1.4892 1.4209 1.4445 1.4059 1.4053 1.5159 1.5064 1.4463 1.4093 1.0915 1.4215 1.0939 1.3814 1.093 1.1033 1.1034 1.1035 1.5031 1.1066 1.0991 1.1066 1.1 1.1004 1.1016 1.1047 1.0994 1.1017 -DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-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 = -0.0001|-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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 11 15 16 24 25 11 11 16 1 1 10 13 13 15 12 12 16 17 17 18 2 2 11 3 3 10 4 4 10 1 1 14 14 14 23 7 7 12 8 8 13 18 18 24 19 19 24 5 5 22 6 6 20 21 21 25 19 19 19 35 35 36 2 2 9 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120.9417 121.9086 117.8717 120.2187 111.4469 111.5008 110.1435 105.011 109.3071 109.2894 122.4513 108.7764 128.7682 111.037 105.0769 111.0401 109.8429 109.9007 109.8423 110.7944 103.138 111.0329 111.2655 109.5336 110.9609 107.9198 110.0718 110.8473 109.4732 107.7736 110.6761 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 = 0.0001|-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 = 0.0001|-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 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 18 18 11 11 28 28 15 15 38 38 29 29 24 24 24 30 30 25 25 25 16 16 17 17 11 11 17 17 11 11 16 16 1 1 10 10 15 15 20 20 13 13 20 20 13 13 15 15 12 12 21 21 12 12 16 16 18 18 19 19 17 17 19 19 17 17 18 18 1 1 14 14 14 14 27 27 14 14 14 23 23 23 7 7 12 12 8 8 13 13 18 18 32 32 19 19 33 33 6 6 20 20 2 2 2 9 9 1 1 1 1 2 2 2 2 3 3 5 5 5 5 5 6 6 6 6 6 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 14 14 14 18 18 18 18 19 19 19 19 19 19 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 25 25 25 25 28 28 28 28 28 11 11 18 18 15 15 28 28 16 16 24 24 29 29 29 25 25 30 30 30 11 11 11 11 16 16 16 16 17 17 17 17 15 15 15 15 13 13 13 13 15 15 15 15 20 20 20 20 16 16 16 16 21 21 21 21 17 17 17 17 18 18 18 18 19 19 19 19 22 22 22 22 23 23 23 23 27 27 27 27 27 27 25 25 25 25 26 26 26 26 24 24 24 24 24 24 24 24 26 26 26 26 31 31 31 31 31 10 15 14 22 11 12 9 31 10 13 22 23 39 40 41 20 26 42 43 44 1 15 1 15 3 13 3 13 4 14 4 14 2 12 2 12 16 21 16 21 2 11 2 11 7 25 7 25 3 10 3 10 8 26 8 26 4 10 4 10 1 22 1 22 23 27 23 27 24 32 24 32 24 33 24 33 35 36 37 35 36 37 6 26 6 26 25 34 25 34 5 23 5 23 5 22 5 22 21 34 21 34 45 46 47 45 46 0.1908 -179.3125 -0.9508 179.164 116.9623 -66.8397 -11.3072 169.3732 -179.8146 0.0841 -0.1415 179.8571 -61.1738 -179.8759 61.4211 11.5318 -170.079 -70.0669 170.7877 51.8853 -178.4915 0.9647 1.5054 -179.0385 179.3537 -0.5447 -0.6431 179.4585 177.443 -2.3316 -2.5604 177.6651 -4.9667 178.6545 175.5354 -0.8433 0.1231 179.8124 -177.7583 1.931 -175.8008 0.2621 2.0596 178.1225 175.6294 -3.4241 -2.1919 178.7546 -179.8741 0.0244 0.4325 -179.6691 179.6987 0.1092 -0.6033 179.8072 -178.158 1.6162 1.7054 -178.5205 -0.0324 179.84 -179.9036 -0.0312 -179.919 0.2087 -0.0519 -179.9241 179.9681 -0.0328 0.0862 -179.9146 0.0792 -179.9087 179.9572 -0.0307 -59.427 57.5631 179.075 120.7 -122.31 -0.7981 2.2734 -176.0426 -178.6448 3.0392 179.8773 -0.4963 -0.531 179.0954 179.9407 -0.0578 -0.0584 179.9431 179.9783 -0.0231 -0.0336 179.9651 -179.5344 0.8477 -1.114 179.2682 -75.6187 164.9634 42.1847 105.1177 -14.3002 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 408.2299999999997 AuxInfo=1/0/N:27,31,29,30,23,22,26,19,28,24,21,18,25,14,13,12,10,20,17,16,15,11,9,8,7,4,3,5,6,2,1/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.1,24.1,25.1,26.1/rA:47OOOO1OOO1O1O1C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CC3CCCHHHHHHHHHHHHHHHH/rB:;;;;;;;;;s1s10;;s12;;s2s11s12;s3s10s13;s4s10s14;s1s14;s14;s7s12;s8s13;s18;s19;s5s22s23;s6s20;s21s25;s19;s2s9;s5;s6;s28;s22;s23;s26;s27;s27;s27;s3;s29;s29;s29;s30;s30;s30;s31;s31;s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.650329 0.000000 4.834964 5.528594 0.000000 4.090427 5.942681 2.551522 0.000000 4.741374 7.095579 8.439993 6.356087 0.000000 7.273497 5.149629 6.447407 8.485346 12.007758 0.000000 5.029089 2.574046 5.999029 7.339704 9.643638 2.711877 0.000000 6.408785 6.019474 2.553064 5.099125 10.628949 4.707981 5.343038 0.000000 3.519676 2.340964 5.962423 6.349150 7.468150 5.645923 3.479308 6.420794 0.000000 2.441592 3.646010 2.394116 2.354942 6.396840 6.471136 5.026193 4.239921 4.296955 0.000000 1.373552 2.369096 3.668957 3.585665 5.979070 6.168980 4.226024 5.046454 3.302680 1.393693 0.000000 3.646909 2.418236 3.670885 5.021497 8.370462 3.772240 2.372804 3.622162 3.338178 2.789210 2.422558 0.000000 4.168765 3.683456 2.397885 4.228400 8.671003 4.258779 3.619680 2.380019 4.328752 2.416747 2.797048 1.396919 0.000000 2.441529 4.952004 4.301857 2.354359 4.145746 8.847033 7.027117 6.594608 5.450732 2.503839 2.801267 5.079573 4.919271 0.000000 2.354528 1.365536 4.163668 4.764578 7.093713 4.919512 2.830421 4.799357 2.687446 2.414122 1.397078 1.400324 2.422389 4.197088 0.000000 3.706034 4.164546 1.364169 2.831454 7.785979 5.658546 4.793975 2.844142 4.738195 1.397967 2.425164 2.423599 1.399831 3.798153 2.799509 0.000000 2.868779 4.833378 2.836060 1.221649 5.616318 7.924233 6.467724 5.195972 5.335673 1.471513 2.464964 4.260566 3.771670 1.470753 3.751338 2.494057 0.000000 1.372961 4.023029 5.049301 3.585821 3.660204 8.504714 6.369443 7.035395 4.636420 2.801401 2.358068 4.779257 5.011419 1.394318 3.612717 4.198694 2.464983 0.000000 3.704590 6.298182 5.223245 2.831783 3.660023 10.218299 8.423044 7.671440 6.694166 3.798104 4.197812 6.459206 6.203371 1.397263 5.592676 4.981332 2.493590 2.424171 0.000000 4.838145 2.851082 4.894085 6.477808 9.572476 2.435638 1.225561 4.118650 3.673188 4.266022 3.769507 1.476869 2.496204 6.511600 2.484933 3.779960 5.737276 6.082807 7.901036 0.000000 5.644125 4.911078 2.816847 5.172661 10.111924 3.743310 4.119843 1.224968 5.405764 3.764970 4.272482 2.492927 1.475460 6.251267 3.776693 2.483662 4.977480 6.458292 7.464212 2.894800 0.000000 2.354911 4.794611 6.429856 4.762545 2.386679 9.625122 7.305598 8.425812 5.327331 4.196522 3.613153 5.987575 6.354891 2.412568 4.708344 5.592925 3.749543 1.396278 2.795346 7.189492 7.815652 0.000000 4.164755 6.811591 6.565585 4.224019 2.386717 11.163309 9.146227 8.961069 7.185057 4.915076 5.007277 7.393594 7.327957 2.412566 6.350899 6.199195 3.766815 2.793571 1.395110 8.776674 8.662046 2.417749 0.000000 3.642239 6.170713 7.080037 5.016123 1.361485 10.897307 8.653730 9.293290 6.590037 5.074455 4.774564 7.193025 7.392726 2.784261 5.982574 6.454500 4.254855 2.417789 2.417934 8.466175 8.815631 1.395302 1.394946 0.000000 6.151203 4.331619 5.085839 7.108055 10.889249 1.380386 2.345998 3.547817 4.904506 5.135232 4.956470 2.533980 2.880074 7.554707 3.816669 4.279469 6.575044 7.313095 8.910038 1.483211 2.463312 8.503103 9.905595 9.725730 0.000000 6.452572 5.106368 4.291777 6.588815 11.104089 2.376539 3.552016 2.331602 5.589930 4.943255 5.133455 2.870459 2.526655 7.444660 4.270392 3.809119 6.275167 7.452276 8.726706 2.458146 1.477262 8.746488 9.851035 9.860048 1.334859 0.000000 4.992325 7.469959 5.207367 2.658058 4.844738 10.902142 9.382432 7.757054 7.798405 4.450652 5.207257 7.235498 6.707416 2.551992 6.588196 5.355114 2.982262 3.820708 1.494578 8.710533 7.785688 4.288095 2.459333 3.756357 9.546253 9.162633 0.000000 3.223076 1.402775 6.231188 6.581917 7.288519 5.498025 2.965886 6.669528 1.223834 4.376354 3.144041 3.195921 4.418580 5.491201 2.321114 4.904392 5.475607 4.499054 6.776553 3.418839 5.565353 5.107369 7.189466 6.464723 4.822427 5.664569 7.982929 0.000000 4.856900 6.841818 9.125943 7.288564 1.426724 11.934016 9.414658 11.121251 7.236165 6.901169 6.206818 8.475156 8.994040 4.960040 7.114548 8.295680 6.387298 4.103370 4.795368 9.525916 10.465755 2.707361 3.670751 2.378306 10.925024 11.307161 6.110296 6.927255 0.000000 7.814813 5.659488 7.068653 9.082689 12.498077 1.414024 3.274711 5.323089 5.587700 7.085280 6.756486 4.445156 4.940149 9.416360 5.513144 6.300027 8.520201 9.048487 10.779964 3.159335 4.426095 10.135819 11.702772 11.412168 2.299730 3.121450 11.473134 5.662588 12.389972 0.000000 4.211167 2.376468 7.684112 7.928843 7.673025 6.203904 3.605566 8.041640 2.410830 5.749386 4.429372 4.493915 5.803702 6.591258 3.626788 6.339693 6.773749 5.421995 7.799817 4.421679 6.891552 5.719019 8.003506 7.072592 5.794396 6.811597 9.112237 1.499999 7.038475 6.313499 0.000000 2.508750 4.491717 7.097549 5.679761 2.685302 9.545214 7.063746 8.886691 5.065755 4.753756 3.880023 6.086876 6.676841 3.373276 4.718904 6.114325 4.582562 2.117978 3.879399 7.131264 8.152297 1.085299 3.422223 2.188598 8.527673 8.932265 5.372860 4.696472 2.397421 10.024653 5.048552 0.000000 5.251679 7.897211 7.374039 4.914089 2.611867 12.219490 10.231253 9.835914 8.219588 5.901141 6.077237 8.447407 8.317663 3.405757 7.430534 7.133750 4.654909 3.881021 2.164851 9.844343 9.612951 3.396045 1.087589 2.144537 10.947455 10.844302 2.653578 8.253190 4.029791 12.756751 9.037493 4.319521 0.000000 7.517985 6.175104 4.919007 7.353999 12.140380 2.635437 4.448916 2.565207 6.577173 5.896412 6.185305 3.954905 3.495591 8.398695 5.355103 4.669789 7.162797 8.482183 9.642159 3.452994 2.194286 9.794613 10.810988 10.879424 2.107854 1.085364 9.977579 6.694822 12.374701 3.247795 7.803927 10.005671 11.781458 0.000000 5.245686 7.593535 4.881798 2.459424 5.510672 10.737237 9.361988 7.405080 8.175875 4.409789 5.295906 7.158803 6.526432 2.891145 6.630668 5.162290 2.992492 4.196319 2.144708 8.625304 7.514199 4.806157 3.180267 4.398475 9.374157 8.914588 1.094781 8.272633 6.735032 11.416163 9.432614 5.867875 3.397383 9.683370 0.000000 5.245910 7.594480 4.883146 2.459193 5.510661 10.739089 9.363787 7.406802 7.644253 4.410620 5.296620 7.160244 6.527971 2.891084 6.631729 5.163586 2.992710 4.196342 2.144675 8.626933 7.515975 4.806228 3.180518 4.398716 9.375887 8.916411 1.094763 7.989768 6.735087 11.207675 9.206476 5.867910 3.397645 9.685497 1.799738 0.000000 5.849414 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AuxInfo=1/0/N:27,31,29,30,23,22,26,19,28,24,21,18,25,14,13,12,10,20,17,16,15,11,9,8,7,4,3,5,6,2,1/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.1,24.1,25.1,26.1/rA:47OOOO1OOO1O1O1C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CC3CCCHHHHHHHHHHHHHHHH/rB:;;;;;;;;;s1s10;;s12;;s2s11s12;s3s10s13;s4s10s14;s1s14;s14;s7s12;s8s13;s18;s19;s5s22s23;s6s20;s21s25;s19;s2s9;s5;s6;s28;s22;s23;s26;s27;s27;s27;s3;s29;s29;s29;s30;s30;s30;s31;s31;s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.612278 0.000000 4.871567 5.604050 0.000000 4.182282 6.084864 2.713111 0.000000 4.835364 7.080996 8.647977 6.515646 0.000000 7.418679 5.420680 6.437560 8.684975 12.242710 0.000000 5.131058 2.732266 6.113717 7.603111 9.795236 2.889869 0.000000 6.424207 6.147912 2.472459 5.183626 10.770871 4.726538 5.501868 0.000000 4.045114 2.349786 6.366319 7.121383 8.136763 5.258938 2.987280 6.555934 0.000000 2.455306 3.731593 2.422860 2.427319 6.509162 6.622706 5.215615 4.266276 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2.454450 0.000000 3.650414 6.082862 7.255427 5.167077 1.392709 11.058984 8.740063 9.391968 7.213305 5.136501 4.821065 7.261880 7.489969 2.858175 6.010394 6.573993 4.346196 2.404669 2.472315 8.545122 8.914199 1.409336 1.421528 0.000000 6.211465 4.478766 5.116111 7.310995 11.045991 1.375992 2.411421 3.650281 4.548673 5.259450 5.018165 2.561471 2.907074 7.690099 3.870997 4.343913 6.732710 7.435216 9.110214 1.506390 2.472259 8.567452 10.046766 9.821593 0.000000 6.486636 5.245273 4.263453 6.738473 11.250820 2.342011 3.657334 2.385355 5.405849 5.019294 5.159278 2.901818 2.521079 7.544113 4.312976 3.821768 6.386345 7.547948 8.901316 2.513416 1.446312 8.804755 9.979170 9.950466 1.381377 0.000000 5.070606 7.565554 5.493054 2.783937 4.878562 11.176642 9.654955 7.962329 8.641789 4.569130 5.330545 7.466443 6.945803 2.599083 6.756153 5.573221 3.075733 3.863481 1.515899 8.960447 8.037242 4.390126 2.508195 3.837880 9.805418 9.394769 0.000000 3.599180 1.440120 6.520278 7.118030 7.709754 5.404222 2.687956 6.823137 1.238396 4.776264 3.497097 3.206620 4.544170 5.969575 2.462698 5.190947 5.959675 4.940552 7.287053 3.261038 5.615949 5.438173 7.621770 6.828685 4.685752 5.634113 8.539211 0.000000 5.071258 6.917395 9.423498 7.554347 1.468355 12.273218 9.643509 11.364223 7.902476 7.127160 6.437905 8.694077 9.237269 5.167757 7.311063 8.560325 6.617156 4.281363 4.919434 9.754667 10.702942 2.878269 3.726258 2.449923 11.171115 11.550179 6.228632 7.382871 0.000000 7.786299 5.466505 7.616720 9.658771 12.507272 1.484826 2.745648 6.117911 5.075426 7.431214 6.848752 4.528349 5.308821 9.678964 5.474837 6.734523 8.932110 9.146289 11.122548 3.043849 4.995685 10.065177 11.884484 11.422197 2.532969 3.744572 11.991824 5.157935 12.363794 0.000000 4.528049 2.393069 7.892916 8.368981 8.081922 6.136818 3.333985 8.143574 2.474696 6.055500 4.695930 4.473449 5.872062 6.993718 3.713948 6.545921 7.164153 5.802593 8.234282 4.270303 6.895327 6.016614 8.377622 7.397700 5.655813 6.762848 9.582977 1.503108 7.498902 5.577774 0.000000 2.520356 4.343830 7.201395 5.829670 2.814763 9.658844 7.075125 8.927539 5.506741 4.801502 3.906971 6.082970 6.704782 3.466693 4.692758 6.181819 4.676617 2.156607 3.966163 7.136488 8.172567 1.091486 3.467411 2.210791 8.550166 8.955301 5.481123 4.944700 2.621351 9.799006 5.295299 0.000000 5.271015 7.860259 7.615371 5.060155 2.543313 12.423683 10.379840 9.992475 8.950514 5.981062 6.144396 8.577705 8.476554 3.453937 7.503781 7.299893 4.743157 3.864161 2.172249 9.985951 9.784306 3.428101 1.093943 2.160467 11.108498 10.997344 2.702129 8.689891 4.009297 12.973368 9.414035 4.358003 0.000000 7.556724 6.324478 4.882675 7.495072 12.293628 2.557302 4.554788 2.614228 6.374720 5.969779 6.214323 3.994208 3.498055 8.498847 5.405053 4.679714 7.270400 8.581417 9.821116 3.510621 2.182804 9.860454 10.947250 10.978329 2.150068 1.093035 10.214938 6.657907 12.624572 4.031192 7.748598 10.036355 11.945026 0.000000 5.322829 7.691940 5.165137 2.523784 5.575711 11.011031 9.633711 7.613188 8.960338 4.517303 5.412890 7.396569 6.769008 2.925376 6.801779 5.375946 3.056581 4.245147 2.176779 8.879624 7.773247 4.919638 3.250582 4.499704 9.641072 9.152984 1.103328 8.788769 6.887355 11.902858 9.835942 5.988014 3.477426 9.928295 0.000000 5.312096 7.697729 5.097478 2.521347 5.587834 10.964982 9.625704 7.543261 8.524285 4.482399 5.390199 7.357205 6.717264 2.914395 6.776529 5.322765 3.035859 4.238173 2.177487 8.849034 7.713146 4.920496 3.260540 4.507362 9.593657 9.095478 1.103373 8.576668 6.896898 11.834052 9.735237 5.988958 3.493355 9.863831 1.750823 0.000000 5.910876 8.471336 6.580671 3.872151 4.764994 12.258508 10.662745 9.052167 9.532071 5.640487 6.316378 8.521581 8.040613 3.497894 7.747572 6.674478 4.157929 4.602872 2.160475 10.011261 9.140161 4.846875 2.569585 3.991009 10.889692 10.496079 1.103456 9.413512 6.203290 13.045503 10.390594 5.923184 2.290535 11.317625 1.800005 1.799845 0.000000 5.673274 6.004927 1.064600 3.755042 9.664690 5.878597 6.032959 1.483595 6.614924 3.290598 4.380358 3.817428 2.387479 5.455662 4.613889 1.948462 3.992383 6.110677 6.510258 4.795327 2.185220 7.516074 7.826668 8.273110 4.641158 3.585289 6.534317 6.833045 10.389549 7.168771 8.206128 8.088566 8.679314 4.035896 6.173244 6.100936 7.614443 0.000000 4.832304 6.505806 9.304299 7.613374 2.132399 11.841267 9.194262 11.140603 7.202759 6.978562 6.193621 8.349613 8.966169 5.220252 6.966055 8.379050 6.607338 4.211861 5.152001 9.350589 10.425262 2.864573 4.092513 2.771594 10.776296 11.210381 6.518472 6.781516 1.106577 11.867861 6.901464 2.412984 4.504395 12.286801 7.253920 7.039483 6.589518 10.234093 0.000000 6.169511 7.982064 10.458870 8.487522 2.050287 13.355475 10.700991 12.440525 8.914444 8.192432 7.533642 9.792097 10.331178 6.140599 8.407024 9.630265 7.612118 5.342615 5.729675 10.841013 11.795850 3.948558 4.427174 3.322080 12.263846 12.649136 6.923710 8.400749 1.099102 13.416761 8.435854 3.714958 4.467370 13.723261 7.606232 7.618144 6.745488 11.439240 1.805056 0.000000 4.834382 6.482908 9.330758 7.608185 2.132467 11.865848 9.184434 11.174187 7.715587 6.990594 6.201482 8.368971 8.990784 5.223538 6.976097 8.400967 6.610167 4.214781 5.154944 9.362426 10.454899 2.866187 4.095119 2.773398 10.801319 11.240731 6.521981 7.041057 1.106616 11.918973 7.032013 2.412481 4.507018 12.322108 7.033522 7.262867 6.597106 10.265397 1.811841 1.805081 0.000000 7.596811 5.168462 7.852955 9.738811 12.238988 2.138819 2.498617 6.537756 5.144254 7.454587 6.756561 4.567465 5.496583 9.599237 5.355135 6.884543 8.945191 8.978592 11.040017 3.091672 5.359481 9.825344 11.734121 11.200471 2.932713 4.219847 11.977326 4.963575 12.027776 1.100042 5.163689 9.496319 12.826038 4.623771 11.858131 11.920737 13.012980 7.489893 11.584914 13.065580 11.498351 0.000000 8.877062 6.564712 8.442295 10.606594 13.603717 2.039207 3.844318 6.727982 6.066662 8.436265 7.914528 5.554321 6.217058 10.730307 6.555863 7.653525 9.934178 10.230228 12.172173 4.089352 5.718631 11.160852 12.959942 12.514914 3.340268 4.355225 13.002478 6.208498 13.455430 1.100405 6.563635 10.895024 14.046725 4.382974 12.894303 12.811761 14.065614 7.900710 12.946471 14.505397 13.010714 1.816329 0.000000 7.450768 5.114198 7.645011 9.548319 12.081619 2.142982 2.568863 6.342887 4.304249 7.272062 6.598704 4.415661 5.313272 9.417100 5.220729 6.690081 8.758018 8.815493 10.850171 3.008783 5.176599 9.672736 11.551999 11.035839 2.825316 4.068280 11.774873 4.552731 11.891444 1.101610 4.998250 9.363448 12.638893 4.482300 11.786950 11.584420 12.806352 7.281771 11.315910 12.930253 11.510878 1.798334 1.814313 0.000000 5.174979 2.751758 8.107652 8.833011 8.938511 5.579725 2.864193 8.091771 3.069669 6.456908 5.153985 4.500494 5.931804 7.634464 3.994718 6.775558 7.670343 6.508706 8.927557 3.992940 6.803692 6.819331 9.149271 8.214861 5.274104 6.487693 10.233071 2.121683 8.374652 4.891838 1.104709 6.135190 10.201518 7.416047 10.386010 10.398814 11.083126 8.312827 7.853137 9.314666 7.818718 4.328236 5.841656 4.444800 0.000000 5.282395 3.337558 8.664095 9.126623 8.516107 6.650181 4.028344 8.866158 2.668333 6.849217 5.510648 5.275891 6.650631 7.698852 4.572730 7.335368 7.922345 6.485525 8.889945 4.992010 7.621494 6.591888 8.960099 7.928397 6.285271 7.423030 10.253909 2.145326 7.835892 5.944738 1.099441 5.813305 9.967292 8.367408 10.592860 10.356257 11.026829 8.961653 7.121374 8.712546 7.457993 5.626600 6.849342 5.216057 1.799706 0.000000 4.220848 2.530283 8.110420 8.272231 7.331973 6.970351 4.094650 8.620331 3.252808 6.073443 4.665116 4.918376 6.265922 6.668938 3.925890 6.759445 7.028730 5.379773 7.819189 4.940882 7.413722 5.401957 7.824597 6.750298 6.393135 7.425465 9.230503 2.156818 6.659932 6.491805 1.101743 4.581685 8.829239 8.449954 9.488167 9.497911 9.972380 8.534035 6.137290 7.568332 6.107285 5.984918 7.497552 6.000892 1.782493 1.810523 0.000000 0.2482235 0.0902577 0.0674325 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= 324 325 325 325 325 MxSgAt= 47 MxSgA2= 47. 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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= 23871 NPrTT= 124950 LenC2= 18729 LenP2D= 56917. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 342 RedAO= T EigKep= 9.52D-05 NBF= 342 NBsUse= 342 1.00D-06 EigRej= -1.00D+00 NBFU= 342 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= 323 324 324 324 324 MxSgAt= 47 MxSgA2= 47. 1 Closed 1 0 1 -1522.44079184400 -1522.49410809798 -0.053316253983 -1520.22683541456 2.267272683416 -1522.68105435208 -2.454218937521 -1521.14222368110 1.538830670986 -1522.94477056194 -1.802546880843 -1523.00640884215 -0.061638280215 -1523.02679872832 -0.020389886161 -1523.02806035344 -0.001261625125 -1523.02819427996 -0.000133926518 -1523.02826140379 -0.000067123827 -1523.02826639488 -0.000004991091 -1523.02806127767 0.000205117204 -1523.02804947083 0.000011806847 -1523.02806324377 -0.000013772949 -1523.02806321941 0.000000024362 -1523.02806348985 -0.000000270438 -1523.02806353467 -0.000000044820 -1523.02806353636 -0.000000001686 -1523.02806353671 -0.000000000357 -1523.02806353671 0.000000000000 -1523.02806353678 -0.000000000066 -1523.02806354 22 1.518698904141e+03 -9.700622806263e+03 3.590083145432e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=1740667487. IVT= 374324 IEndB= 374324 NGot= 4160749568 MDV= 2440258714 LenX= 2440258714 LenY= 2440141309 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 58653 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 5.59732282e-01 -1.86257898e+00 -1.24169720e-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 8 8 8 8 8 8 8 8 8 6 6 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 -0.012903890 -0.010484887 -0.001321448 0.006399064 -0.019095435 -0.004125518 0.040012762 -0.010029835 0.001281760 0.005777215 0.068658618 0.009769227 0.027823514 0.010420286 0.002313892 0.003300585 0.008321250 -0.027761433 -0.009929882 -0.062102218 -0.005834385 0.001407990 0.085209372 0.008013893 -0.001288095 0.023798463 0.022349015 0.024947952 0.001293663 0.003109184 -0.008245375 0.002256895 -0.001201037 0.003024821 -0.011557625 -0.002262026 -0.017486329 0.010027216 -0.000722853 -0.029980467 0.007735218 -0.000280194 -0.009255333 0.018649586 -0.003708253 -0.010297599 0.020357003 0.000367724 0.003064373 -0.041128274 -0.005608579 0.035004726 -0.003857787 0.000778085 0.028273998 0.004829019 0.001586735 0.002646387 0.035226795 0.003887726 -0.008860363 -0.077913336 -0.011793503 -0.021489533 -0.012011616 -0.002317939 0.009566577 0.004354362 0.000929405 -0.014875353 -0.009340205 -0.001682733 0.003224354 -0.013013899 -0.007070876 0.002789474 0.026399099 0.003751752 0.007234824 0.008287519 0.001375323 -0.000377057 -0.040953050 -0.010277042 0.011946312 -0.019415370 -0.002214921 -0.020201966 -0.017603334 0.024781846 -0.000106668 -0.000737865 0.003754800 0.000746238 -0.004192386 -0.000553442 0.003413788 0.001556057 0.000352531 -0.004777036 0.005294329 0.000378251 -0.007036917 0.006192851 0.001527149 -0.007034978 0.006411992 -0.000276330 0.007396156 -0.004403755 -0.000337706 -0.036233728 0.011817051 0.002011403 -0.007593651 -0.002968617 0.003152364 0.005985609 0.001589141 0.000433467 -0.007354797 -0.002012174 -0.004372896 0.005124316 -0.004085113 0.004678636 -0.003800814 -0.002361576 -0.002881517 -0.000459873 0.006314683 0.006447965 -0.002818045 -0.001488829 -0.007426508 0.000058099 -0.001243023 0.004171204 0.003238615 -0.003000260 -0.007172198 0.085209372 0.017662304 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1523.08676578751 -1523.08679209094 -0.000026303427 -1523.08678765345 0.000004437492 -1523.08679232630 -0.000004672856 -1523.08679247355 -0.000000147250 -1523.08679251239 -0.000000038842 -1523.08679251860 -0.000000006206 -1523.08679251887 -0.000000000275 -1523.08679251896 -0.000000000090 -1523.08679251894 0.000000000025 -1523.08679252 10 1.516273634438e+03 -9.576480430512e+03 3.529786362996e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=1740667487. IVT= 374324 IEndB= 374324 NGot= 4160749568 MDV= 2440258714 LenX= 2440258714 LenY= 2440141309 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 58653 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 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-18.852901 -18.829505 -18.827241 -18.817294 -18.790294 -18.786772 -18.783821 -18.776661 -18.742820 -10.054598 -10.029836 -10.016479 -10.010754 -10.008176 -10.007815 -10.007028 -10.001945 -9.996768 -9.992889 -9.968782 -9.965204 -9.964178 -9.952880 -9.945822 -9.942776 -9.935747 -9.933353 -9.928576 -9.919909 -9.917547 -9.887453 -1.046547 -1.030654 -1.007039 -0.994344 -0.993563 -0.977604 -0.964304 -0.953126 -0.940790 -0.825369 -0.806916 -0.778099 -0.740930 -0.736123 -0.719936 -0.715852 -0.692054 -0.673720 -0.669239 -0.650759 -0.638051 -0.622207 -0.604459 -0.589349 -0.572297 -0.562435 -0.536814 -0.525981 -0.514662 -0.498140 -0.494093 -0.482209 -0.474069 -0.469950 -0.459234 -0.456481 -0.450023 -0.443087 -0.436475 -0.435395 -0.432252 -0.422632 -0.420623 -0.409803 -0.405222 -0.401200 -0.399953 -0.394539 -0.388364 -0.382440 -0.378360 -0.377410 -0.372326 -0.367608 -0.364959 -0.362813 -0.358140 -0.352281 -0.347438 -0.343102 -0.337914 -0.332473 -0.327521 -0.319133 -0.316089 -0.313165 -0.308681 -0.305779 -0.290212 -0.285471 -0.256795 -0.251626 -0.239109 -0.234008 -0.232253 -0.229529 -0.220425 -0.211664 -0.192779 -0.161760 -0.101990 -0.079640 -0.065557 -0.059765 -0.048853 -0.019457 -0.011343 0.013867 0.020205 0.025323 0.041602 0.067147 0.071986 0.077832 0.085813 0.094182 0.095473 0.101060 0.107924 0.118552 0.120552 0.128719 0.133244 0.134680 0.140439 0.147203 0.150522 0.151893 0.152036 0.156742 0.159809 0.165626 0.167236 0.168524 0.174941 0.180656 0.181666 0.188372 0.193396 0.195889 0.201561 0.207712 0.209397 0.212152 0.214072 0.216648 0.221933 0.227523 0.230718 0.239730 0.245720 0.248182 0.252386 0.254629 0.259340 0.262884 0.266332 0.269679 0.272806 0.281468 0.282619 0.284243 0.285983 0.287289 0.296519 0.302467 0.311220 0.313733 0.314116 0.317988 0.321616 0.329961 0.332827 0.344089 0.345838 0.353371 0.356967 0.358056 0.362130 0.363752 0.370422 0.372652 0.376894 0.378348 0.391312 0.397439 0.400447 0.403999 0.408687 0.412988 0.418170 0.426989 0.433482 0.434938 0.445588 0.449871 0.460043 0.470730 0.473146 0.478815 0.483519 0.487239 0.501467 0.507037 0.520473 0.524858 0.534275 0.538855 0.541565 0.548255 0.560105 0.570576 0.573116 0.589238 0.591990 0.601032 0.611382 0.626271 0.634038 0.643070 0.659390 0.663032 0.674234 0.686497 0.701495 0.710317 0.726311 0.741369 0.745673 0.752231 0.765004 0.771398 0.777740 0.784440 0.786916 0.806381 0.812337 0.819187 0.834922 0.837267 0.845638 0.852358 0.859030 0.869598 0.877308 0.884442 0.898544 0.908398 0.911664 0.922553 0.947725 0.954783 0.971213 0.981226 0.991242 0.997938 1.004160 1.022619 1.024665 1.030867 1.034602 1.042832 1.052813 1.055586 1.065811 1.070743 1.075905 1.080178 1.092031 1.098856 1.102181 1.113145 1.123856 1.127259 1.143836 1.155907 1.176959 1.186375 1.189730 1.196822 1.210548 1.232198 1.239647 1.259852 1.267807 1.296009 1.306383 1.352370 1.367662 1.391260 1.439146 1.642229 1.662354 1.694790 1.721985 1.740574 1.767183 1.796825 1.813211 1.830949 22.219230 22.368819 22.393890 22.448559 22.493274 22.496855 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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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 30 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 31 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 O 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|30 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|31 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 1.13228 0.85934 0.94653 0.90425 0.98566 1.20679 1.25765 0.15198 0.35222 0.44765 1.13234 0.85930 0.94667 0.90315 1.28324 0.98831 1.16426 0.43025 0.18123 0.36607 1.13234 0.85933 0.95419 0.90044 1.22518 1.01813 1.20061 0.33901 0.22392 0.46829 1.13254 0.85911 0.97722 0.87031 1.35364 1.04409 0.96533 0.42434 0.20713 0.35319 1.13233 0.85934 0.94704 0.90039 1.13846 0.99045 1.30002 0.34605 0.16166 0.47396 1.13230 0.85941 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1.17416 0.81433 0.72817 0.71535 0.94773 0.85742 0.94666 0.21814 0.13941 0.21146 0.50948 0.20787 0.51107 0.22404 0.50393 0.20557 0.50383 0.23890 0.50386 0.23950 0.51389 0.27154 0.42986 0.18252 0.51128 0.26023 0.51215 0.23546 0.51132 0.26084 0.51034 0.23908 0.51323 0.25233 0.51045 0.24514 0.49892 0.22710 0.50518 0.24982 0.50347 0.24544 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 O O O O O O O O O C C 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 -0.244364 -0.254824 -0.321441 -0.186895 -0.249714 -0.247332 -0.209696 -0.330281 -0.194910 0.185141 0.018337 0.338135 0.050864 0.058076 0.061437 -0.103882 0.070487 0.237912 0.411564 -0.080226 0.151294 -0.566750 -0.599791 0.357467 0.285988 -0.511033 -0.791552 0.283699 -0.534235 -0.493012 -0.752823 0.282648 0.264886 0.290499 0.257273 0.256640 0.214573 0.387625 0.228492 0.252388 0.227832 0.250580 0.234439 0.244403 0.273974 0.245004 0.251097 0.00000 3.69570373e-01 -3.28745188e+00 -4.66429571e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.9394 -8.3559 -1.1855 8.4917 -145.6688 -176.4169 -183.3287 -0.5908 0.5649 2.1585 22.8027 -7.9455 -14.8573 -0.5908 0.5649 2.1585 -50.5631 -216.4517 -60.6400 53.0830 -139.6888 -8.9311 -3.1186 7.5316 -20.6065 1.7882 -12881.7660 -4974.0125 -399.1505 91.6920 119.1444 -163.8565 87.5339 241.1549 137.4060 -2703.5431 -2475.4137 -917.6417 35.3043 72.1550 -56.3952 0 -1523.0867925 8.568E-9 4.871E-5 16.9532618,-5.9072539,-11.0460079,-0.4392634,0.419957,1.6047866 C01 [X(C22H16O9)] 0.3695704 -3.2874519 -0.4664296 @ -0.000059012 -0.000014940 -0.000006015 -0.000041831 0.000012241 0.000077972 0.000062235 -0.000049952 0.000015770 -0.000023168 0.000098742 -0.000046200 0.000024058 0.000036536 0.000002447 -0.000032817 -0.000251197 0.000039282 -0.000024497 0.000029212 0.000020662 0.000039752 0.000095705 0.000003381 -0.000023130 0.000018875 0.000054893 -0.000009922 0.000012588 -0.000025065 0.000035039 0.000008804 0.000005864 -0.000035810 -0.000030648 0.000005142 -0.000028627 0.000052867 0.000017354 -0.000043954 -0.000001930 -0.000023269 -0.000019059 -0.000056261 -0.000019874 0.000041817 0.000018807 0.000000153 -0.000000436 -0.000088127 0.000093373 0.000082860 0.000023214 -0.000000931 0.000045680 0.000015264 -0.000001979 0.000012252 -0.000090509 -0.000024299 0.000011331 -0.000135205 -0.000018655 -0.000004452 -0.000020522 -0.000000590 0.000000787 0.000007658 0.000002080 -0.000025667 -0.000017191 -0.000001616 0.000040837 0.000056488 -0.000035337 -0.000060236 -0.000034576 0.000009550 -0.000011946 -0.000009505 0.000006887 0.000084136 0.000010389 -0.000113146 -0.000023481 -0.000029393 -0.000003195 0.000062143 0.000296474 -0.000018580 -0.000029496 0.000000195 -0.000016389 -0.000005048 -0.000012877 -0.000000422 0.000007820 0.000001116 0.000000681 0.000021175 0.000036995 0.000015209 -0.000000199 0.000006416 0.000002255 -0.000001354 0.000004566 -0.000002834 0.000024516 -0.000006110 0.000000969 -0.000078252 0.000090704 0.000000015 -0.000002059 0.000001129 0.000004864 0.000013361 -0.000003457 -0.000002263 -0.000002134 0.000001087 -0.000006372 -0.000000262 -0.000036226 -0.000011265 -0.000031141 -0.000015476 -0.000003553 -0.000004121 -0.000024944 -0.000000699 0.000003131 -0.000003151 -0.000010247 -0.000000578 0.000002035 0.000014150 0.000009758 -0.000005911 -0.000000159 408.2299999999997 AuxInfo=1/0/N:27,31,29,30,23,22,26,19,28,24,21,18,25,14,13,12,10,20,17,16,15,11,9,8,7,4,3,5,6,2,1/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.1,24.1,25.1,26.1/rA:47OOOO1OOO1O1O1C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CC3CCCHHHHHHHHHHHHHHHH/rB:;;;;;;;;;s1s10;;s12;;s2s11s12;s3s10s13;s4s10s14;s1s14;s14;s7s12;s8s13;s18;s19;s5s22s23;s6s20;s21s25;s19;s2s9;s5;s6;s28;s22;s23;s26;s27;s27;s27;s3;s29;s29;s29;s30;s30;s30;s31;s31;s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2133 CBGUSER 000036597 EM64L-G09RevD.01 5-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 135 C1[X(C22H16O9)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 408.2299999999997 0 1 AuxInfo=1/0/N:27,31,29,30,23,22,26,19,28,24,21,18,25,14,13,12,10,20,17,16,15,11,9,8,7,4,3,5,6,2,1/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.1,24.1,25.1,26.1/rA:47OOOO1OOO1O1O1C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CC3CCCHHHHHHHHHHHHHHHH/rB:;;;;;;;;;s1s10;;s12;;s2s11s12;s3s10s13;s4s10s14;s1s14;s14;s7s12;s8s13;s18;s19;s5s22s23;s6s20;s21s25;s19;s2s9;s5;s6;s28;s22;s23;s26;s27;s27;s27;s3;s29;s29;s29;s30;s30;s30;s31;s31;s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-25093.inp" -scrdir="/scratch/" chk=000036597-Freq.chk nprocshared=8 mem=31GB #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 000036597 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 16 16 16 16 16 16 16 16 16 12 12 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 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 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 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 0 0 0 0 0 0 0 0 0 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000323 0.000054 0.089397 0.021300 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.399731e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 3007.3336541092 342 808 342 110 110 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 47 47 47 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 0 408.2299999999997 AuxInfo=1/0/N:27,31,29,30,23,22,26,19,28,24,21,18,25,14,13,12,10,20,17,16,15,11,9,8,7,4,3,5,6,2,1/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.1,24.1,25.1,26.1/rA:47OOOO1OOO1O1O1C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CC3CCCHHHHHHHHHHHHHHHH/rB:;;;;;;;;;s1s10;;s12;;s2s11s12;s3s10s13;s4s10s14;s1s14;s14;s7s12;s8s13;s18;s19;s5s22s23;s6s20;s21s25;s19;s2s9;s5;s6;s28;s22;s23;s26;s27;s27;s27;s3;s29;s29;s29;s30;s30;s30;s31;s31;s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.612278 0.000000 4.871566 5.604050 0.000000 4.182281 6.084864 2.713110 0.000000 4.835364 7.080995 8.647976 6.515646 0.000000 7.418679 5.420680 6.437560 8.684975 12.242710 0.000000 5.131058 2.732266 6.113717 7.603111 9.795235 2.889869 0.000000 6.424207 6.147912 2.472459 5.183625 10.770871 4.726539 5.501868 0.000000 4.045115 2.349786 6.366319 7.121383 8.136763 5.258939 2.987280 6.555934 0.000000 2.455306 3.731593 2.422860 2.427318 6.509162 6.622706 5.215615 4.266276 4.855300 0.000000 1.386939 2.402814 3.677695 3.687456 6.095929 6.297487 4.352391 5.048267 3.772154 1.413477 0.000000 3.671485 2.486895 3.730121 5.224866 8.499527 3.846573 2.436435 3.703538 3.276767 2.911272 2.458631 0.000000 4.186141 3.761608 2.416562 4.404487 8.820279 4.281205 3.713060 2.411391 4.449267 2.498695 2.803451 1.432039 0.000000 2.475779 4.980860 4.419243 2.418555 4.246517 9.025863 7.203768 6.657326 6.175471 2.529810 2.854111 5.196464 5.023309 0.000000 2.364116 1.402588 4.207616 4.927290 7.191470 5.054981 2.924448 4.853892 2.821049 2.505610 1.431376 1.411381 2.442955 4.280565 0.000000 3.733040 4.250599 1.353651 2.971107 7.950338 5.716429 4.934560 2.822285 5.121386 1.444174 2.433175 2.503467 1.438340 3.888634 2.854203 0.000000 2.913296 4.919487 2.943758 1.269338 5.735571 8.102427 6.680950 5.254583 6.044571 1.501103 2.524963 4.411387 3.896716 1.489238 3.865846 2.591248 0.000000 1.410394 4.017755 5.159960 3.686079 3.718872 8.695812 6.521243 7.106784 5.295786 2.850051 2.421535 4.873805 5.102043 1.420942 3.680402 4.290059 2.520432 0.000000 3.760493 6.343143 5.446843 2.957170 3.692011 10.454266 8.639824 7.822082 7.481164 3.889371 4.294930 6.634354 6.384430 1.444473 5.717108 5.153885 2.577958 2.443637 0.000000 4.897732 2.978857 4.956740 6.697814 9.714960 2.530892 1.273997 4.230158 3.320535 4.407794 3.841949 1.497147 2.540609 6.651228 2.534742 3.869734 5.907775 6.202611 8.094346 0.000000 5.654360 4.995481 2.817344 5.336882 10.258723 3.694571 4.193420 1.309107 5.401784 3.828857 4.271528 2.511576 1.468290 6.348905 3.790572 2.499249 5.090451 6.542107 7.648842 2.921191 0.000000 2.356413 4.686979 6.562918 4.912752 2.479559 9.765445 7.366675 8.492710 5.886407 4.248983 3.647330 6.024566 6.417550 2.501254 4.712509 5.683634 3.842456 1.405894 2.875776 7.238934 7.874689 0.000000 4.178615 6.772723 6.769689 4.355805 2.377364 11.352854 9.286089 9.085787 7.898755 4.979026 5.063896 7.506442 7.461957 2.454837 6.413576 6.340230 3.841981 2.770702 1.405268 8.903300 8.802601 2.454450 0.000000 3.650413 6.082861 7.255427 5.167078 1.392709 11.058984 8.740062 9.391968 7.213305 5.136501 4.821065 7.261880 7.489969 2.858175 6.010394 6.573993 4.346196 2.404669 2.472315 8.545121 8.914199 1.409335 1.421527 0.000000 6.211465 4.478766 5.116110 7.310994 11.045991 1.375993 2.411421 3.650280 4.548673 5.259449 5.018164 2.561470 2.907073 7.690098 3.870996 4.343912 6.732709 7.435215 9.110214 1.506390 2.472259 8.567452 10.046766 9.821592 0.000000 6.486636 5.245273 4.263453 6.738472 11.250820 2.342012 3.657334 2.385355 5.405849 5.019294 5.159278 2.901818 2.521079 7.544112 4.312976 3.821767 6.386345 7.547947 8.901317 2.513416 1.446311 8.804755 9.979170 9.950465 1.381377 0.000000 5.070605 7.565554 5.493053 2.783937 4.878562 11.176643 9.654955 7.962329 8.641789 4.569130 5.330545 7.466442 6.945803 2.599083 6.756153 5.573221 3.075733 3.863481 1.515900 8.960447 8.037242 4.390126 2.508196 3.837880 9.805418 9.394769 0.000000 3.599180 1.440121 6.520278 7.118030 7.709754 5.404222 2.687957 6.823137 1.238396 4.776264 3.497097 3.206621 4.544170 5.969575 2.462699 5.190947 5.959676 4.940551 7.287053 3.261038 5.615949 5.438173 7.621770 6.828684 4.685752 5.634113 8.539211 0.000000 5.071257 6.917395 9.423497 7.554347 1.468355 12.273218 9.643508 11.364223 7.902475 7.127160 6.437905 8.694077 9.237268 5.167757 7.311063 8.560325 6.617156 4.281363 4.919433 9.754666 10.702942 2.878268 3.726258 2.449923 11.171114 11.550179 6.228632 7.382871 0.000000 7.786299 5.466506 7.616720 9.658771 12.507272 1.484825 2.745649 6.117911 5.075426 7.431214 6.848752 4.528349 5.308820 9.678964 5.474837 6.734523 8.932110 9.146289 11.122549 3.043849 4.995685 10.065178 11.884484 11.422196 2.532969 3.744572 11.991824 5.157935 12.363793 0.000000 4.528049 2.393069 7.892916 8.368980 8.081922 6.136818 3.333985 8.143574 2.474696 6.055500 4.695929 4.473450 5.872062 6.993718 3.713948 6.545921 7.164153 5.802593 8.234281 4.270303 6.895328 6.016614 8.377622 7.397700 5.655813 6.762848 9.582977 1.503107 7.498902 5.577775 0.000000 2.520356 4.343830 7.201394 5.829670 2.814763 9.658844 7.075125 8.927539 5.506742 4.801502 3.906971 6.082970 6.704782 3.466693 4.692758 6.181819 4.676618 2.156608 3.966162 7.136488 8.172568 1.091486 3.467411 2.210791 8.550166 8.955301 5.481123 4.944700 2.621350 9.799006 5.295299 0.000000 5.271015 7.860259 7.615370 5.060155 2.543313 12.423684 10.379840 9.992475 8.950514 5.981062 6.144396 8.577705 8.476554 3.453937 7.503781 7.299893 4.743157 3.864162 2.172249 9.985950 9.784306 3.428101 1.093942 2.160467 11.108497 10.997344 2.702129 8.689890 4.009297 12.973368 9.414034 4.358002 0.000000 7.556724 6.324479 4.882676 7.495072 12.293628 2.557302 4.554789 2.614229 6.374721 5.969779 6.214323 3.994209 3.498056 8.498848 5.405053 4.679715 7.270401 8.581417 9.821117 3.510622 2.182804 9.860455 10.947251 10.978329 2.150068 1.093036 10.214938 6.657907 12.624572 4.031193 7.748599 10.036356 11.945026 0.000000 5.322829 7.691940 5.165136 2.523784 5.575711 11.011031 9.633710 7.613187 8.960338 4.517303 5.412890 7.396568 6.769008 2.925375 6.801778 5.375946 3.056581 4.245147 2.176780 8.879624 7.773247 4.919638 3.250583 4.499704 9.641071 9.152983 1.103328 8.788769 6.887355 11.902858 9.835942 5.988014 3.477426 9.928296 0.000000 5.312096 7.697729 5.097478 2.521347 5.587834 10.964982 9.625704 7.543261 8.524285 4.482399 5.390200 7.357205 6.717264 2.914395 6.776529 5.322765 3.035859 4.238173 2.177487 8.849033 7.713147 4.920496 3.260541 4.507362 9.593656 9.095477 1.103373 8.576668 6.896898 11.834052 9.735237 5.988958 3.493355 9.863831 1.750823 0.000000 5.910875 8.471336 6.580670 3.872151 4.764993 12.258509 10.662745 9.052166 9.532071 5.640487 6.316378 8.521580 8.040613 3.497894 7.747572 6.674478 4.157928 4.602871 2.160474 10.011260 9.140161 4.846874 2.569585 3.991009 10.889691 10.496078 1.103456 9.413511 6.203290 13.045503 10.390593 5.923184 2.290534 11.317625 1.800005 1.799845 0.000000 5.673274 6.004927 1.064600 3.755042 9.664690 5.878598 6.032959 1.483595 6.614925 3.290598 4.380359 3.817428 2.387480 5.455662 4.613889 1.948462 3.992383 6.110677 6.510258 4.795327 2.185220 7.516075 7.826669 8.273110 4.641158 3.585289 6.534317 6.833046 10.389548 7.168771 8.206129 8.088566 8.679314 4.035896 6.173244 6.100936 7.614443 0.000000 4.832304 6.505806 9.304299 7.613374 2.132398 11.841267 9.194262 11.140603 7.202759 6.978562 6.193621 8.349613 8.966169 5.220252 6.966055 8.379050 6.607338 4.211861 5.152000 9.350589 10.425262 2.864573 4.092513 2.771594 10.776296 11.210381 6.518472 6.781516 1.106577 11.867861 6.901464 2.412984 4.504395 12.286802 7.253920 7.039483 6.589518 10.234093 0.000000 6.169511 7.982064 10.458870 8.487523 2.050288 13.355476 10.700991 12.440525 8.914444 8.192433 7.533642 9.792097 10.331178 6.140600 8.407023 9.630266 7.612119 5.342616 5.729675 10.841013 11.795851 3.948557 4.427174 3.322081 12.263845 12.649136 6.923711 8.400749 1.099102 13.416761 8.435853 3.714958 4.467371 13.723262 7.606233 7.618145 6.745488 11.439240 1.805056 0.000000 4.834382 6.482908 9.330758 7.608185 2.132467 11.865849 9.184434 11.174187 7.715587 6.990594 6.201482 8.368971 8.990784 5.223538 6.976097 8.400968 6.610167 4.214782 5.154943 9.362426 10.454900 2.866187 4.095119 2.773398 10.801319 11.240731 6.521981 7.041058 1.106615 11.918973 7.032013 2.412481 4.507018 12.322109 7.033522 7.262867 6.597105 10.265398 1.811842 1.805080 0.000000 7.596811 5.168462 7.852955 9.738811 12.238988 2.138819 2.498617 6.537757 5.144255 7.454587 6.756561 4.567465 5.496583 9.599238 5.355135 6.884544 8.945191 8.978592 11.040017 3.091672 5.359481 9.825345 11.734121 11.200471 2.932714 4.219847 11.977326 4.963575 12.027776 1.100042 5.163689 9.496319 12.826038 4.623771 11.858131 11.920737 13.012979 7.489893 11.584914 13.065580 11.498351 0.000000 8.877062 6.564712 8.442295 10.606593 13.603716 2.039206 3.844318 6.727982 6.066662 8.436264 7.914527 5.554321 6.217057 10.730307 6.555863 7.653525 9.934177 10.230227 12.172173 4.089352 5.718630 11.160852 12.959942 12.514914 3.340268 4.355225 13.002477 6.208498 13.455430 1.100404 6.563635 10.895023 14.046724 4.382974 12.894302 12.811761 14.065613 7.900710 12.946470 14.505396 13.010714 1.816329 0.000000 7.450767 5.114198 7.645011 9.548318 12.081619 2.142982 2.568863 6.342887 4.304248 7.272061 6.598704 4.415661 5.313271 9.417099 5.220729 6.690080 8.758018 8.815493 10.850170 3.008783 5.176598 9.672736 11.551999 11.035838 2.825317 4.068279 11.774872 4.552731 11.891443 1.101611 4.998250 9.363448 12.638893 4.482300 11.786949 11.584419 12.806351 7.281771 11.315910 12.930253 11.510878 1.798335 1.814313 0.000000 5.174980 2.751759 8.107652 8.833011 8.938511 5.579725 2.864193 8.091771 3.069669 6.456908 5.153985 4.500494 5.931804 7.634465 3.994719 6.775559 7.670343 6.508706 8.927558 3.992940 6.803692 6.819332 9.149272 8.214861 5.274103 6.487693 10.233071 2.121683 8.374652 4.891838 1.104710 6.135191 10.201518 7.416048 10.386010 10.398814 11.083126 8.312828 7.853137 9.314666 7.818718 4.328236 5.841656 4.444800 0.000000 5.282395 3.337558 8.664094 9.126622 8.516108 6.650181 4.028343 8.866157 2.668332 6.849217 5.510647 5.275890 6.650631 7.698853 4.572730 7.335368 7.922345 6.485525 8.889945 4.992010 7.621494 6.591889 8.960099 7.928397 6.285271 7.423029 10.253909 2.145326 7.835892 5.944738 1.099440 5.813305 9.967292 8.367407 10.592860 10.356257 11.026829 8.961653 7.121374 8.712546 7.457993 5.626599 6.849341 5.216056 1.799705 0.000000 4.220848 2.530283 8.110420 8.272231 7.331972 6.970352 4.094650 8.620331 3.252808 6.073442 4.665116 4.918376 6.265921 6.668937 3.925889 6.759445 7.028729 5.379772 7.819189 4.940882 7.413722 5.401957 7.824596 6.750297 6.393135 7.425465 9.230502 2.156818 6.659931 6.491805 1.101743 4.581685 8.829238 8.449954 9.488166 9.497910 9.972379 8.534035 6.137290 7.568331 6.107285 5.984919 7.497552 6.000892 1.782494 1.810523 0.000000 C22H16O9 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 0 408.2299999999997 AuxInfo=1/0/N:27,31,29,30,23,22,26,19,28,24,21,18,25,14,13,12,10,20,17,16,15,11,9,8,7,4,3,5,6,2,1/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.1,24.1,25.1,26.1/rA:47OOOO1OOO1O1O1C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CC3CCCHHHHHHHHHHHHHHHH/rB:;;;;;;;;;s1s10;;s12;;s2s11s12;s3s10s13;s4s10s14;s1s14;s14;s7s12;s8s13;s18;s19;s5s22s23;s6s20;s21s25;s19;s2s9;s5;s6;s28;s22;s23;s26;s27;s27;s27;s3;s29;s29;s29;s30;s30;s30;s31;s31;s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2482235 0.0902577 0.0674325 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= 23871 NPrTT= 124950 LenC2= 18729 LenP2D= 56917. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 342 RedAO= T EigKep= 9.52D-05 NBF= 342 NBsUse= 342 1.00D-06 EigRej= -1.00D+00 NBFU= 342 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= 324 324 324 324 324 MxSgAt= 47 MxSgA2= 47. 1 Closed 1 0 1 -1522.50038473434 -1522.37954325150 0.120841482838 -1520.08631044160 2.293232809903 -1520.97192982817 -0.885619386569 -1519.93571410350 1.036215724667 -1522.97436477794 -3.038650674440 -1522.96718491460 0.007179863340 -1523.06935295025 -0.102168035651 -1523.08215631250 -0.012803362243 -1523.08620778195 -0.004051469459 -1523.08665642981 -0.000448647858 -1523.08675319149 -0.000096761674 -1523.08677619494 -0.000023003451 -1523.08678722470 -0.000011029758 -1523.08679366783 -0.000006443131 -1523.08680941461 -0.000015746778 -1523.08680260878 0.000006805828 -1523.08681054508 -0.000007936303 -1523.08681035162 0.000000193458 -1523.08681067827 -0.000000326646 -1523.08681072085 -0.000000042586 -1523.08681072522 -0.000000004362 -1523.08681072555 -0.000000000329 -1523.08681072554 0.000000000004 -1523.08681072559 -0.000000000045 -1523.08681073 25 1.516273562689e+03 -9.576480286034e+03 3.529786258510e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=1740668047. IVT= 374884 IEndB= 374884 NGot= 4160749568 MDV= 2440258154 LenX= 2440258154 LenY= 2440140749 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 58653 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 47. Will process 48 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111 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= 4160748752 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=1740307386. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 58653 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 144 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 141 vectors produced by pass 0 Test12= 2.55D-14 1.00D-09 XBig12= 2.56D+03 4.06D+01. AX will form 141 AO Fock derivatives at one time. 141 vectors produced by pass 1 Test12= 2.55D-14 1.00D-09 XBig12= 1.24D+03 4.41D+00. 141 vectors produced by pass 2 Test12= 2.55D-14 1.00D-09 XBig12= 7.50D+00 2.40D-01. 141 vectors produced by pass 3 Test12= 2.55D-14 1.00D-09 XBig12= 5.77D-03 5.16D-03. 121 vectors produced by pass 4 Test12= 2.55D-14 1.00D-09 XBig12= 1.31D-06 7.28D-05. 31 vectors produced by pass 5 Test12= 2.55D-14 1.00D-09 XBig12= 1.80D-10 7.91D-07. 3 vectors produced by pass 6 Test12= 2.55D-14 1.00D-09 XBig12= 3.70D-14 1.36D-08. 1 vectors produced by pass 7 Test12= 2.55D-14 1.00D-09 XBig12= 3.69D-16 1.64D-09. InvSVY: IOpt=1 It= 1 EMax= 6.39D-14 Solved reduced A of dimension 720 with 144 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 330.94 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 505.205 -9.010 357.280 -2.844 -9.586 130.334 993.858 -12.099 983.366 -6.552 -56.785 235.347 (Enter /mnt/data/applications/G09/g09/l716.exe) PT5960.100S Fri May 5 00:12:58 2017 -18.85289 -18.82951 -18.82724 -18.81729 -18.79029 -18.78678 -18.78382 -18.77666 -18.74283 -10.05460 -10.02984 -10.01648 -10.01076 -10.00818 -10.00781 -10.00703 -10.00195 -9.99677 -9.99289 -9.96878 -9.96521 -9.96418 -9.95288 -9.94582 -9.94278 -9.93575 -9.93336 -9.92858 -9.91991 -9.91754 -9.88745 -1.04655 -1.03066 -1.00704 -0.99434 -0.99357 -0.97761 -0.96431 -0.95313 -0.94079 -0.82537 -0.80692 -0.77810 -0.74093 -0.73612 -0.71994 -0.71585 -0.69205 -0.67372 -0.66924 -0.65076 -0.63805 -0.62221 -0.60446 -0.58935 -0.57230 -0.56244 -0.53681 -0.52598 -0.51466 -0.49814 -0.49409 -0.48221 -0.47407 -0.46995 -0.45923 -0.45648 -0.45002 -0.44309 -0.43647 -0.43539 -0.43225 -0.42263 -0.42062 -0.40980 -0.40522 -0.40120 -0.39995 -0.39454 -0.38836 -0.38244 -0.37836 -0.37741 -0.37233 -0.36761 -0.36496 -0.36281 -0.35814 -0.35228 -0.34744 -0.34310 -0.33791 -0.33247 -0.32752 -0.31913 -0.31609 -0.31317 -0.30868 -0.30578 -0.29021 -0.28547 -0.25680 -0.25163 -0.23911 -0.23401 -0.23225 -0.22953 -0.22042 -0.21166 -0.19278 -0.16176 -0.10199 -0.07964 -0.06555 -0.05977 -0.04885 -0.01946 -0.01134 0.01387 0.02020 0.02532 0.04160 0.06715 0.07199 0.07783 0.08581 0.09418 0.09547 0.10106 0.10792 0.11855 0.12055 0.12871 0.13324 0.13468 0.14044 0.14720 0.15052 0.15189 0.15204 0.15674 0.15981 0.16562 0.16722 0.16853 0.17494 0.18066 0.18166 0.18837 0.19339 0.19588 0.20155 0.20770 0.20939 0.21216 0.21407 0.21664 0.22194 0.22751 0.23070 0.23973 0.24571 0.24818 0.25238 0.25463 0.25934 0.26288 0.26634 0.26966 0.27281 0.28148 0.28262 0.28425 0.28600 0.28729 0.29652 0.30247 0.31123 0.31374 0.31410 0.31799 0.32161 0.32995 0.33282 0.34407 0.34584 0.35337 0.35696 0.35805 0.36211 0.36375 0.37042 0.37264 0.37688 0.37834 0.39132 0.39742 0.40045 0.40399 0.40870 0.41299 0.41816 0.42699 0.43346 0.43494 0.44559 0.44987 0.46003 0.47073 0.47313 0.47881 0.48352 0.48723 0.50147 0.50703 0.52048 0.52486 0.53428 0.53887 0.54156 0.54826 0.56011 0.57058 0.57311 0.58923 0.59200 0.60103 0.61137 0.62628 0.63404 0.64306 0.65941 0.66304 0.67424 0.68649 0.70151 0.71033 0.72631 0.74138 0.74568 0.75223 0.76500 0.77140 0.77775 0.78444 0.78692 0.80638 0.81233 0.81919 0.83491 0.83726 0.84564 0.85235 0.85902 0.86961 0.87730 0.88443 0.89855 0.90840 0.91166 0.92255 0.94773 0.95478 0.97122 0.98122 0.99124 0.99793 1.00416 1.02262 1.02470 1.03088 1.03460 1.04284 1.05281 1.05557 1.06580 1.07074 1.07590 1.08017 1.09202 1.09886 1.10219 1.11312 1.12387 1.12725 1.14384 1.15591 1.17696 1.18638 1.18974 1.19681 1.21057 1.23223 1.23964 1.25986 1.26781 1.29600 1.30641 1.35237 1.36766 1.39127 1.43915 1.64222 1.66236 1.69478 1.72198 1.74057 1.76719 1.79681 1.81320 1.83094 22.21923 22.36882 22.39389 22.44856 22.49328 22.49685 22.51259 22.53177 22.54392 22.56814 22.59252 22.59537 22.60273 22.64239 22.64844 22.68949 22.69832 22.70698 22.72093 22.73026 22.78386 22.79570 41.49884 41.51028 41.51439 41.51858 41.54272 41.54767 41.56138 41.56885 41.57839 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 O O O O O O O O O C C 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 -0.244367 -0.254833 -0.321435 -0.186899 -0.249722 -0.247326 -0.209702 -0.330273 -0.194889 0.185173 0.018529 0.338075 0.050761 0.058134 0.061539 -0.103973 0.070463 0.237738 0.411584 -0.080249 0.151230 -0.566694 -0.599810 0.357514 0.286066 -0.511013 -0.791534 0.283683 -0.534242 -0.493023 -0.752832 0.282624 0.264883 0.290491 0.257270 0.256636 0.214573 0.387637 0.228492 0.252394 0.227835 0.250583 0.234438 0.244403 0.273963 0.245006 0.251101 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 29 30 31 O O O O O O O O O C C C C C C C C C C C C C C C C C C C C C C -0.244367 -0.254833 0.066202 -0.186899 -0.249722 -0.247326 -0.209702 -0.330273 -0.194889 0.185173 0.018529 0.338075 0.050761 0.058134 0.061539 -0.103973 0.070463 0.237738 0.411584 -0.080249 0.151230 -0.284070 -0.334928 0.357514 0.286066 -0.220522 -0.063055 0.283683 0.174478 0.236401 0.017238 0.00000 -2.92725040e-01 3.27478281e+00 -5.93191786e-01 5.05205466e+02 -9.01028880e+00 3.57280212e+02 -2.84378165e+00 -9.58570364e+00 1.30334081e+02 -3.8886 -2.8862 -0.0007 -0.0007 -0.0005 3.4100 14.5395 21.2023 30.8803 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 14.5349 21.1981 30.8783 40.1970 60.0897 62.4888 69.7210 88.8317 95.4523 99.8074 107.5150 114.3314 135.1521 163.1931 177.8549 188.4548 198.0830 201.4458 207.5982 223.0365 228.2244 246.7316 256.1011 270.7843 284.6915 304.4557 307.5492 323.8957 335.5280 340.8565 358.9496 382.3353 393.6920 411.7233 421.0991 436.4317 450.0531 455.2623 486.1773 505.3263 517.9838 524.6395 537.5180 538.9359 564.1532 572.6726 581.7008 610.7464 620.4554 646.8569 665.2046 688.6694 706.1825 715.1465 722.0179 742.2075 757.6656 777.8370 809.0603 824.5215 846.4730 868.0460 878.1232 881.7630 889.6611 915.5014 950.4576 971.7679 980.8279 987.7814 1012.8678 1034.8443 1037.7174 1045.3448 1047.6132 1092.9305 1101.8473 1113.1158 1116.7543 1137.5015 1143.2381 1155.0310 1168.3813 1184.1541 1204.3699 1224.4755 1253.6561 1287.0562 1298.3583 1304.3859 1332.0265 1364.1791 1377.7063 1388.5302 1400.0502 1401.0765 1411.8946 1420.9175 1425.5016 1435.4130 1438.8424 1448.5711 1449.5577 1451.4115 1453.4445 1454.8433 1467.0995 1467.8394 1473.3287 1475.7976 1504.7452 1540.0763 1548.0568 1554.6664 1581.2175 1588.1300 1629.8506 1633.6090 1702.9306 2363.5868 2968.9289 2995.4817 3011.7759 3012.5724 3061.3308 3083.5192 3095.7717 3105.0833 3128.4247 3135.0844 3140.0047 3145.8917 3162.7167 3182.7538 3186.5056 7.0447 4.4578 6.6816 4.5777 4.6010 4.5122 4.1123 2.7997 3.0636 1.6325 4.5329 6.7182 8.3655 4.3750 5.1910 5.0464 1.6972 1.3649 1.3935 1.9761 2.8670 5.4993 2.8426 4.2448 6.7584 5.4110 6.2012 7.7566 6.9186 4.7027 6.2227 7.0229 9.3624 7.4627 6.6280 6.2277 9.4813 9.6667 5.6454 4.7996 3.9777 6.0015 4.6567 6.8045 5.0097 6.7235 8.0318 7.4028 8.4996 4.9968 5.6314 4.4007 5.6679 7.2643 6.2630 6.6034 5.7919 6.7982 7.0590 6.9881 1.7592 8.9722 1.6014 1.5094 8.8523 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