Gaussian 09 GINC-KIMIK2064 CBGUSER 000081550 EM64L-G09RevD.01 13-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 381.6813999999997 0 1 AuxInfo=1/0/N:27,28,26,19,20,15,17,11,13,23,21,25,8,9,10,24,16,12,22,18,14,1,7,6,4,5,3,2/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,24.1,25.1/rA:46ClOOO1OO1NC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCCHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s8;;s8s10;s2s10;s9s12;s4s7s10;s8;s7;s9;s3s16;s15;s17s19;s16;s5s21;s18;s1s22s23;s2s6;s3;s25;s5;s11;s13;s15;s17;s7;s19;s20;s21;s23;s26;s26;s26;s27;s27;s27;s28;s28;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-13787.inp" -scrdir="/scratch/" chk=000081550.chk nprocshared=4 mem=3GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000081550 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 35 16 16 16 16 16 14 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 1 1 34.9688527 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 3 0 0 0 0 0 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 2 2 3 3 4 5 5 6 7 7 7 8 8 8 9 9 10 10 10 11 12 13 15 15 16 16 17 17 18 19 19 20 21 21 22 23 23 25 26 26 26 27 27 27 28 28 28 24 12 25 18 26 14 22 28 25 14 16 33 9 11 15 13 17 11 12 14 29 13 30 19 31 18 21 20 32 23 20 34 35 22 36 24 24 37 27 38 39 40 41 42 43 44 45 46 1.7251 1.3632 1.4036 1.3631 1.4259 1.2405 1.3632 1.4259 1.224 1.4009 1.4165 1.017 1.4153 1.4044 1.4044 1.4044 1.4045 1.3951 1.3918 1.4566 1.089 1.3952 1.0887 1.3952 1.0881 1.385 1.3852 1.3952 1.0881 1.3949 1.3916 1.0861 1.0861 1.3949 1.0794 1.3949 1.3947 1.0877 1.4999 1.0945 1.0935 1.0946 1.093 1.0937 1.0919 1.0944 1.0946 1.0934 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 12 18 22 14 14 16 9 9 11 8 8 13 11 11 12 8 8 10 2 2 10 9 9 12 4 4 7 8 8 19 7 7 18 9 9 20 3 3 16 15 15 20 17 17 19 16 16 22 5 5 21 18 18 24 1 1 22 2 2 6 3 3 3 38 38 39 25 25 25 41 41 42 5 5 5 44 44 45 2 3 5 7 7 7 8 8 8 9 9 9 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 26 26 26 27 27 27 27 27 27 28 28 28 28 28 28 25 26 28 16 33 33 11 15 15 13 17 17 12 14 14 10 29 29 10 13 13 12 30 30 7 10 10 19 31 31 18 21 21 20 32 32 16 23 23 20 34 34 19 35 35 22 36 36 21 24 24 24 37 37 22 23 23 6 27 27 38 39 40 39 40 40 41 42 43 42 43 43 44 45 46 45 46 46 114.0461 116.9929 116.9937 128.4214 117.7564 113.8121 119.2765 119.2722 121.4514 119.2751 119.2787 121.4462 120.0504 119.1054 120.8442 120.6788 119.28 120.0401 120.8705 119.0882 120.0413 120.678 120.105 119.217 125.2088 118.9807 115.7997 120.6777 120.5561 118.7663 119.9548 118.6326 121.4126 120.6735 120.5387 118.7878 121.6184 119.0903 119.2913 120.0511 119.9427 120.0062 120.0468 119.9369 120.0162 119.2931 124.9809 115.7259 118.7634 121.2386 119.998 120.0079 119.5384 120.4537 120.9703 119.0326 119.9971 125.8309 109.9563 124.2128 110.9282 108.2281 110.37 108.597 110.0128 108.6373 109.8701 109.3166 109.7521 108.2162 110.6115 109.0416 111.1583 110.26 108.2318 109.9183 108.6043 108.5986 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 25 25 12 12 26 26 18 18 18 28 28 22 22 22 16 16 33 33 14 14 33 33 11 11 15 15 9 9 15 15 9 9 11 11 8 8 17 17 8 8 13 13 12 12 14 14 11 11 14 14 11 11 12 12 2 2 10 10 8 8 31 31 7 7 21 21 7 7 18 18 9 9 32 32 3 3 16 16 15 15 34 34 16 16 36 36 5 5 21 21 18 18 37 37 2 2 2 6 6 6 2 2 2 2 3 3 3 3 3 5 5 5 5 5 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 12 12 12 12 15 15 15 15 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 21 21 21 21 22 22 22 22 23 23 23 23 25 25 25 25 25 25 12 12 25 25 18 18 26 26 26 22 22 28 28 28 14 14 14 14 16 16 16 16 9 9 9 9 11 11 11 11 15 15 15 15 13 13 13 13 17 17 17 17 11 11 11 11 12 12 12 12 14 14 14 14 13 13 13 13 19 19 19 19 18 18 18 18 21 21 21 21 20 20 20 20 23 23 23 23 20 20 20 20 22 22 22 22 24 24 24 24 24 24 24 24 27 27 27 27 27 27 10 13 6 27 16 23 38 39 40 21 24 44 45 46 4 10 4 10 18 21 18 21 13 17 13 17 10 29 10 29 19 31 19 31 12 30 12 30 20 32 20 32 8 29 8 29 2 13 2 13 4 7 4 7 9 30 9 30 20 34 20 34 3 23 3 23 22 36 22 36 19 35 19 35 24 37 24 37 17 35 17 35 5 24 5 24 1 23 1 23 1 22 1 22 41 42 43 41 42 43 89.9286 -89.9974 -0.117 -179.9955 90.0058 -90.0202 -58.2864 -177.3262 63.9111 89.9843 -89.9995 56.5959 -65.5625 175.783 0.003 -178.7841 -178.7595 2.4533 -179.9934 -0.0082 -1.1904 178.7948 -0.0011 -179.9951 179.9993 0.0053 -0.0014 179.6331 179.9982 -0.3673 -0.0086 179.996 179.9918 -0.0036 0.0039 -179.9588 179.9977 0.0351 0.0004 -179.9968 -179.9935 0.0093 0.0011 -179.6306 -179.97 0.3983 -179.9237 0.0016 0.047 179.9723 31.1343 -149.9985 -148.8367 30.0306 179.9225 -0.1145 -0.0042 179.9588 0.0061 -179.9987 -179.9984 -0.0032 -0.0216 -179.9956 179.9936 0.0196 -179.9958 -0.0857 -0.0108 179.8993 -0.0029 -179.9976 179.9943 -0.0003 -179.9936 -0.0381 -0.019 179.9365 -0.0003 179.9944 -179.9955 -0.0009 -179.9827 0.0014 0.0991 -179.9169 -0.0326 179.9826 179.9837 -0.0011 -179.9752 0.0099 0.0698 -179.9451 -51.2852 -169.8988 70.5506 128.8339 10.2203 -109.3303 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 236 276 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 46 46 46 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= 21736 NPrTT= 111326 LenC2= 17543 LenP2D= 53685. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 324 RedAO= T EigKep= 2.17D-04 NBF= 324 NBsUse= 324 1.00D-06 EigRej= -1.00D+00 NBFU= 324 Using GEDIIS/GDIIS optimizer. local minimum Step number 25 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00325 0.00470 0.00862 0.01040 0.01294 0.01465 0.01529 0.01654 0.01722 0.01899 0.01973 0.01991 0.01997 0.02002 0.02053 0.02088 0.02090 0.02093 0.02094 0.02098 0.02122 0.02160 0.02165 0.02169 0.02173 0.02182 0.02189 0.02202 0.02233 0.02263 0.02306 0.02319 0.02535 0.02657 0.04410 0.04716 0.07091 0.07440 0.08158 0.10068 0.10157 0.10731 0.10770 0.13802 0.15086 0.15927 0.15941 0.15994 0.15997 0.16000 0.16000 0.16008 0.16012 0.16022 0.16032 0.16048 0.16084 0.16270 0.16319 0.16545 0.16762 0.19864 0.21999 0.22522 0.22888 0.23200 0.23560 0.23927 0.24185 0.24499 0.24519 0.24660 0.24920 0.24981 0.25011 0.25019 0.25206 0.25555 0.25747 0.26339 0.29556 0.31835 0.33025 0.34239 0.34264 0.34305 0.34379 0.34417 0.34425 0.34448 0.34510 0.34602 0.34825 0.34963 0.35035 0.35053 0.35158 0.35266 0.35355 0.35939 0.36074 0.37038 0.38578 0.39472 0.40867 0.41407 0.41559 0.41969 0.42789 0.42814 0.43540 0.44159 0.44515 0.44681 0.45024 0.45499 0.45793 0.45931 0.46239 0.46587 0.46678 0.47223 0.47252 0.48219 0.49022 0.50970 0.52141 0.53955 0.65042 0.86532 0.92233 1.49523 RFO step: Lambda=-3.63190361D-08. 1 2 0.00072599 0.00000041 0.00000027 0.00000002 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 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 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 3.44065 2.71409 2.71476 2.66623 2.77080 2.40536 2.66205 2.79369 2.34392 2.63055 2.67315 1.94515 2.73616 2.69515 2.71160 2.70226 2.70878 2.65200 2.72359 2.86325 2.07033 2.63020 2.06538 2.63832 2.07128 2.70668 2.67476 2.63969 2.07135 2.65948 2.70770 2.06960 2.07010 2.67290 2.06160 2.66718 2.66322 2.06376 2.85084 2.09022 2.07853 2.09170 2.08988 2.07791 2.08250 2.09031 2.09233 2.07915 2.11903 2.04793 2.00485 2.21413 2.04055 2.02851 2.07426 2.07897 2.12995 2.07272 2.08022 2.13024 2.04546 2.01409 2.22362 2.14029 2.10247 2.04039 2.04981 2.10094 2.13173 2.10183 2.08409 2.09712 2.14606 2.09241 2.04423 2.10373 2.07536 2.10410 2.04009 2.17596 2.06709 2.10157 2.07935 2.10226 2.00865 2.16373 2.11080 2.09895 2.09815 2.08608 2.10294 2.09571 2.08454 2.11292 2.08633 2.08367 2.06789 2.13405 2.07935 2.08103 2.11976 2.08239 2.10026 2.06755 2.11516 2.15444 1.90184 2.22682 1.93494 1.83973 1.94035 1.91515 1.91721 1.91506 1.90616 1.91001 1.93022 1.90069 1.87868 1.93742 1.93909 1.92739 1.83900 1.91984 1.91717 1.91996 2.35272 -0.82835 -0.02799 3.10065 2.99067 -0.14740 -0.99211 -3.06332 1.14591 1.76746 -1.44086 1.06918 -1.06606 -3.13864 -0.01217 3.09573 3.12981 -0.04548 -3.10046 0.03089 0.04076 -3.11108 0.00538 -3.13989 -3.13855 -0.00064 -0.00134 -3.13434 -3.14053 0.00966 0.00027 3.14056 3.13944 -0.00345 0.00021 3.12288 -3.13759 -0.01492 0.00080 -3.13592 3.13859 0.00187 -0.00793 3.12535 3.13803 -0.01187 3.11515 0.01379 -0.03141 -3.13278 0.23001 -2.87897 -2.90669 0.26751 -3.11028 0.05037 -0.01007 -3.13260 -0.00005 3.14040 -3.14032 0.00012 -0.01058 3.12761 3.14060 -0.00440 -3.12745 -0.01064 0.00375 3.12056 -0.00059 -3.14020 3.13607 -0.00355 -3.14043 0.00528 0.00488 -3.13259 0.00021 3.13983 -3.14024 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0.00000 -0.00004 -0.00007 -0.00001 -0.00001 0.00004 0.00002 0.00002 -0.00056 -0.00056 0.00002 0.00026 -0.00098 -0.00106 0.00117 0.00120 0.00126 -0.00069 -0.00062 0.00009 0.00009 0.00007 0.00036 -0.00003 0.00039 0.00000 -0.00025 -0.00026 -0.00028 -0.00029 0.00010 0.00006 0.00007 0.00003 -0.00014 -0.00020 -0.00011 -0.00017 -0.00002 -0.00002 -0.00005 -0.00005 0.00003 0.00006 0.00007 0.00010 -0.00002 0.00000 -0.00006 -0.00004 0.00005 0.00010 -0.00019 -0.00014 0.00008 0.00009 0.00035 0.00036 -0.00068 -0.00030 -0.00094 -0.00057 -0.00012 -0.00015 -0.00013 -0.00015 0.00000 0.00001 0.00000 0.00001 0.00001 0.00008 0.00001 0.00008 -0.00004 0.00009 -0.00005 0.00008 0.00000 0.00002 -0.00002 0.00000 0.00002 -0.00015 -0.00006 -0.00023 0.00001 -0.00001 0.00000 -0.00001 0.00005 -0.00001 -0.00007 -0.00014 0.00002 -0.00004 0.00009 0.00004 -0.00005 0.00000 0.00011 0.00016 0.00062 0.00053 0.00062 0.00088 0.00078 0.00088 -0.00007 -0.00002 -0.00006 -0.00007 -0.00005 0.00000 -0.00002 -0.00001 0.00000 -0.00001 0.00002 0.00000 0.00003 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00002 0.00001 0.00001 -0.00002 0.00001 0.00001 0.00000 0.00004 -0.00002 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00002 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00003 0.00007 0.00003 -0.00001 -0.00001 0.00002 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00002 -0.00005 0.00003 -0.00001 0.00002 -0.00001 0.00002 0.00000 -0.00002 0.00001 0.00000 -0.00001 0.00001 -0.00002 0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00003 -0.00002 0.00000 -0.00002 0.00002 0.00000 -0.00002 0.00002 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00003 -0.00001 -0.00002 0.00000 0.00002 -0.00002 0.00002 -0.00002 0.00000 -0.00002 -0.00001 0.00002 0.00003 -0.00003 0.00001 0.00000 -0.00004 -0.00003 0.00004 0.00002 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00049 -0.00046 0.00038 0.00032 0.00009 0.00009 0.00041 0.00039 0.00037 -0.00020 -0.00024 -0.00021 -0.00020 -0.00020 0.00010 0.00019 0.00001 0.00010 -0.00003 -0.00001 0.00006 0.00008 0.00003 -0.00001 0.00004 0.00001 0.00002 -0.00003 0.00000 -0.00005 0.00001 -0.00002 0.00002 -0.00001 -0.00004 -0.00005 0.00000 -0.00002 -0.00001 0.00000 -0.00005 -0.00004 -0.00005 0.00000 -0.00001 0.00004 0.00006 0.00003 0.00001 -0.00001 0.00008 -0.00002 0.00012 0.00003 -0.00002 -0.00001 0.00001 0.00002 -0.00002 -0.00004 0.00001 0.00000 0.00004 0.00004 0.00002 0.00002 -0.00006 -0.00005 -0.00004 -0.00003 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00002 0.00000 0.00002 0.00002 0.00003 0.00003 -0.00002 0.00002 -0.00003 0.00002 0.00001 0.00006 -0.00003 0.00001 0.00001 -0.00003 0.00003 -0.00002 0.00063 0.00060 0.00064 0.00057 0.00054 0.00058 -0.00003 0.00008 -0.00004 0.00001 0.00008 0.00000 -0.00001 0.00004 -0.00002 -0.00002 0.00004 0.00002 0.00002 -0.00001 0.00000 -0.00001 -0.00001 0.00003 -0.00011 -0.00006 0.00000 -0.00005 0.00001 0.00000 0.00000 -0.00005 -0.00002 -0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00001 -0.00003 0.00001 0.00001 -0.00001 0.00002 -0.00002 -0.00002 0.00002 0.00002 0.00001 0.00000 0.00001 -0.00015 0.00000 -0.00016 -0.00003 0.00001 0.00002 0.00001 -0.00001 0.00000 -0.00003 0.00000 0.00003 -0.00004 -0.00003 0.00007 0.00000 0.00003 -0.00002 0.00005 -0.00013 0.00008 -0.00002 0.00004 -0.00002 0.00005 -0.00001 -0.00005 0.00000 0.00002 -0.00002 -0.00001 -0.00002 0.00002 0.00000 0.00001 -0.00001 0.00001 -0.00002 0.00001 0.00000 -0.00002 0.00001 0.00000 -0.00002 0.00002 -0.00003 0.00004 -0.00001 0.00009 -0.00010 0.00001 -0.00002 0.00002 0.00000 -0.00002 0.00002 0.00000 0.00000 -0.00003 0.00003 -0.00004 -0.00010 -0.00004 0.00006 0.00008 0.00003 0.00005 -0.00006 -0.00007 0.00011 0.00002 -0.00003 -0.00006 -0.00001 -0.00001 0.00002 0.00002 0.00003 -0.00104 -0.00102 0.00040 0.00058 -0.00089 -0.00096 0.00158 0.00159 0.00163 -0.00089 -0.00086 -0.00012 -0.00011 -0.00013 0.00046 0.00016 0.00039 0.00010 -0.00028 -0.00027 -0.00022 -0.00021 0.00013 0.00005 0.00011 0.00004 -0.00012 -0.00023 -0.00011 -0.00021 -0.00001 -0.00004 -0.00003 -0.00005 -0.00001 0.00000 0.00007 0.00008 -0.00003 0.00000 -0.00011 -0.00008 0.00000 0.00010 -0.00020 -0.00010 0.00014 0.00012 0.00037 0.00035 -0.00060 -0.00031 -0.00082 -0.00053 -0.00014 -0.00016 -0.00012 -0.00013 -0.00002 -0.00003 0.00001 0.00000 0.00005 0.00011 0.00003 0.00010 -0.00010 0.00004 -0.00008 0.00005 0.00000 0.00002 -0.00003 -0.00001 0.00003 -0.00015 -0.00004 -0.00022 0.00002 0.00001 0.00003 0.00002 0.00003 0.00001 -0.00010 -0.00012 0.00003 0.00001 0.00006 0.00005 -0.00004 -0.00003 0.00014 0.00015 0.00126 0.00113 0.00126 0.00145 0.00132 0.00146 3.44062 2.71417 2.71471 2.66624 2.77088 2.40536 2.66205 2.79373 2.34390 2.63053 2.67319 1.94517 2.73619 2.69514 2.71161 2.70225 2.70877 2.65203 2.72347 2.86318 2.07033 2.63015 2.06539 2.63831 2.07128 2.70664 2.67474 2.63968 2.07136 2.65948 2.70769 2.06960 2.07011 2.67289 2.06160 2.66719 2.66320 2.06377 2.85085 2.09021 2.07855 2.09168 2.08985 2.07793 2.08252 2.09032 2.09232 2.07916 2.11888 2.04792 2.00469 2.21410 2.04055 2.02853 2.07427 2.07897 2.12995 2.07270 2.08022 2.13027 2.04542 2.01407 2.22369 2.14029 2.10250 2.04037 2.04986 2.10081 2.13181 2.10180 2.08413 2.09710 2.14611 2.09240 2.04418 2.10373 2.07538 2.10408 2.04008 2.17594 2.06712 2.10157 2.07937 2.10224 2.00865 2.16371 2.11081 2.09896 2.09813 2.08610 2.10294 2.09569 2.08455 2.11289 2.08637 2.08367 2.06798 2.13395 2.07936 2.08102 2.11978 2.08239 2.10024 2.06757 2.11516 2.15445 1.90181 2.22685 1.93490 1.83963 1.94031 1.91520 1.91730 1.91510 1.90621 1.90994 1.93015 1.90080 1.87870 1.93739 1.93903 1.92738 1.83900 1.91986 1.91719 1.91999 2.35168 -0.82937 -0.02759 3.10123 2.98978 -0.14836 -0.99053 -3.06173 1.14754 1.76658 -1.44171 1.06905 -1.06616 -3.13877 -0.01171 3.09590 3.13020 -0.04538 -3.10074 0.03062 0.04054 -3.11128 0.00551 -3.13984 -3.13844 -0.00060 -0.00147 -3.13457 -3.14063 0.00945 0.00025 3.14052 3.13942 -0.00350 0.00020 3.12289 -3.13752 -0.01484 0.00077 -3.13592 3.13848 0.00179 -0.00793 3.12546 3.13783 -0.01196 3.11529 0.01391 -0.03105 -3.13243 0.22941 -2.87929 -2.90751 0.26698 -3.11042 0.05021 -0.01019 -3.13274 -0.00006 3.14037 -3.14031 0.00013 -0.01053 3.12772 3.14063 -0.00430 -3.12755 -0.01061 0.00367 3.12061 -0.00059 -3.14018 3.13604 -0.00356 -3.14040 0.00513 0.00483 -3.13282 0.00023 3.13984 -3.14021 -0.00060 3.07344 -0.00359 -0.04354 -3.12057 0.04878 -3.07037 3.12326 0.00411 -3.12430 -0.00474 0.01343 3.13299 -1.32312 2.88076 0.74126 1.80502 -0.27428 -2.41378 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000057 0.000010 0.003427 0.000726 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -7.161417e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 1 2 2 3 3 4 5 5 6 7 7 7 8 8 8 9 9 10 10 10 11 12 13 15 15 16 16 17 17 18 19 19 20 21 21 22 23 23 25 26 26 26 27 27 27 28 28 28 24 12 25 18 26 14 22 28 25 14 16 33 9 11 15 13 17 11 12 14 29 13 30 19 31 18 21 20 32 23 20 34 35 22 36 24 24 37 27 38 39 40 41 42 43 44 45 46 1.8207 1.4362 1.4366 1.4109 1.4662 1.2729 1.4087 1.4784 1.2403 1.392 1.4146 1.0293 1.4479 1.4262 1.4349 1.43 1.4334 1.4034 1.4413 1.5152 1.0956 1.3918 1.093 1.3961 1.0961 1.4323 1.4154 1.3969 1.0961 1.4073 1.4329 1.0952 1.0954 1.4144 1.091 1.4114 1.4093 1.0921 1.5086 1.1061 1.0999 1.1069 1.1059 1.0996 1.102 1.1061 1.1072 1.1002 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 12 18 22 14 14 16 9 9 11 8 8 13 11 11 12 8 8 10 2 2 10 9 9 12 4 4 7 8 8 19 7 7 18 9 9 20 3 3 16 15 15 20 17 17 19 16 16 22 5 5 21 18 18 24 1 1 22 2 2 6 3 3 3 38 38 39 25 25 25 41 41 42 5 5 5 44 44 45 2 3 5 7 7 7 8 8 8 9 9 9 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 26 26 26 27 27 27 27 27 27 28 28 28 28 28 28 25 26 28 16 33 33 11 15 15 13 17 17 12 14 14 10 29 29 10 13 13 12 30 30 7 10 10 19 31 31 18 21 21 20 32 32 16 23 23 20 34 34 19 35 35 22 36 36 21 24 24 24 37 37 22 23 23 6 27 27 38 39 40 39 40 40 41 42 43 42 43 43 44 45 46 45 46 46 121.4117 117.3375 114.8695 126.8604 116.9146 116.2249 118.8462 119.1164 122.0372 118.7583 119.1876 122.0538 117.1965 115.3989 127.4041 122.6298 120.4626 116.9059 117.4453 120.3752 122.1392 120.4258 119.4094 120.1559 122.9603 119.8861 117.1256 120.5346 118.9094 120.556 116.8884 124.6733 118.4358 120.4108 119.1382 120.4504 115.0871 123.9727 120.9399 120.2611 120.2152 119.5237 120.4894 120.0752 119.4353 121.0614 119.5378 119.3858 118.4815 122.2721 119.1378 119.2344 121.4532 119.312 120.336 118.4621 121.1898 123.4406 108.9675 127.5872 110.8637 105.4085 111.1741 109.7299 109.8481 109.725 109.2148 109.4353 110.5934 108.9015 107.6403 111.006 111.1015 110.4313 105.3672 109.9985 109.8456 110.0054 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 25 25 12 12 26 26 18 18 18 28 28 22 22 22 16 16 33 33 14 14 33 33 11 11 15 15 9 9 15 15 9 9 11 11 8 8 17 17 8 8 13 13 12 12 14 14 11 11 14 14 11 11 12 12 2 2 10 10 8 8 31 31 7 7 21 21 7 7 18 18 9 9 32 32 3 3 16 16 15 15 34 34 16 16 36 36 5 5 21 21 18 18 37 37 2 2 2 6 6 2 2 2 2 3 3 3 3 3 5 5 5 5 5 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 12 12 12 12 15 15 15 15 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 21 21 21 21 22 22 22 22 23 23 23 23 25 25 25 25 25 12 12 25 25 18 18 26 26 26 22 22 28 28 28 14 14 14 14 16 16 16 16 9 9 9 9 11 11 11 11 15 15 15 15 13 13 13 13 17 17 17 17 11 11 11 11 12 12 12 12 14 14 14 14 13 13 13 13 19 19 19 19 18 18 18 18 21 21 21 21 20 20 20 20 23 23 23 23 20 20 20 20 22 22 22 22 24 24 24 24 24 24 24 24 27 27 27 27 27 10 13 6 27 16 23 38 39 40 21 24 44 45 46 4 10 4 10 18 21 18 21 13 17 13 17 10 29 10 29 19 31 19 31 12 30 12 30 20 32 20 32 8 29 8 29 2 13 2 13 4 7 4 7 9 30 9 30 20 34 20 34 3 23 3 23 22 36 22 36 19 35 19 35 24 37 24 37 17 35 17 35 5 24 5 24 1 23 1 23 1 22 1 22 41 42 43 41 42 134.8011 -47.461 -1.6035 177.6541 171.353 -8.4452 -56.8439 -175.5155 65.6558 101.2681 -82.555 61.2593 -61.0806 -179.8307 -0.697 177.3724 179.3248 -2.6058 -177.643 1.77 2.3353 -178.2517 0.3084 -179.9025 -179.8255 -0.0364 -0.077 -179.5847 -179.9389 0.5534 0.0153 179.9408 179.8768 -0.1976 0.0119 178.9281 -179.7709 -0.8547 0.0459 -179.6748 179.8278 0.107 -0.4546 179.0696 179.7959 -0.6799 178.485 0.7898 -1.7998 -179.495 13.1786 -164.9531 -166.5409 15.3274 -178.2061 2.8859 -0.577 -179.485 -0.0027 179.9314 -179.927 0.0071 -0.606 179.1989 179.9429 -0.2521 -179.1899 -0.6097 0.2147 178.7949 -0.0337 -179.9203 179.6834 -0.2032 -179.9336 0.3027 0.2794 -179.4843 0.0118 179.8991 -179.9228 -0.0355 176.0931 -0.2062 -2.4892 -178.7886 2.7936 -175.92 178.9463 0.2327 -179.0069 -0.2698 0.7619 179.499 -75.8815 164.9907 42.3986 103.3368 -15.791 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 381.6813999999997 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5.114160 4.944770 0.000000 11.292499 3.766748 7.070589 5.088553 9.714101 4.208000 5.240320 1.447916 0.000000 8.466832 2.459292 4.788530 2.416165 6.852536 4.089955 2.481282 2.482344 2.882784 0.000000 9.462392 3.727796 6.137216 2.769566 7.508514 5.029019 3.707816 1.426213 2.474498 1.403380 0.000000 9.070701 1.436235 4.666414 3.759807 7.856802 2.875156 3.043399 2.832293 2.449064 1.441259 2.428078 0.000000 10.452803 2.453903 5.903148 4.888433 9.202499 2.962380 4.426198 2.476604 1.429974 2.479668 2.824002 1.391843 0.000000 7.042201 3.024665 4.047152 1.272862 5.340034 4.888490 1.392026 3.816977 4.393344 1.515164 2.467642 2.650643 3.911172 0.000000 11.902937 5.702751 8.526134 5.060484 9.772884 6.422141 6.197797 1.434919 2.485429 3.797301 2.502857 4.267051 3.783935 4.964987 0.000000 4.652482 3.966276 2.399140 2.933817 3.732500 5.899757 1.414572 6.267808 6.645266 3.839516 4.956110 4.448449 5.833734 2.510214 7.449328 0.000000 12.711102 4.958807 8.358225 6.477757 11.137678 4.962378 6.656109 2.485046 1.433422 4.315930 3.780316 3.770524 2.505035 5.824998 2.845165 8.064798 0.000000 4.097377 4.313576 1.410910 4.347273 4.234408 6.144189 2.425939 7.338766 7.508393 4.881180 6.121872 5.158693 6.507531 3.756372 8.601460 1.432316 8.882595 0.000000 13.217431 6.515830 9.581219 6.424611 11.154555 6.908503 7.396363 2.458418 2.849457 4.940749 3.772283 5.107455 4.279051 6.233152 1.396136 8.701482 2.456692 9.784542 0.000000 13.589887 6.200264 9.505061 7.035131 11.780024 6.272268 7.592886 2.847235 2.456223 5.149217 4.273105 4.905170 3.774498 6.595991 2.453263 8.972214 1.396862 9.908898 1.432854 0.000000 4.122671 5.206929 3.698279 2.855501 2.425989 7.060004 2.506502 6.817260 7.439174 4.558319 5.412980 5.459580 6.822823 3.055450 7.830416 1.415424 8.871704 2.446564 9.166254 9.630915 0.000000 2.811211 6.415424 4.235887 4.211979 1.408698 8.218947 3.787151 8.225474 8.841378 5.963019 6.818280 6.805371 8.181646 4.466558 9.215674 2.463732 10.273654 2.827651 10.560913 11.040370 1.414437 0.000000 2.783331 5.705458 2.488049 5.337742 3.756160 7.438208 3.729590 8.658676 8.893855 6.208948 7.390635 6.559595 7.913427 4.969825 9.876259 2.470806 10.276831 1.407337 11.098111 11.278489 2.830125 2.457332 0.000000 1.820714 6.607298 3.751947 5.269749 2.469761 8.367680 4.244238 9.035697 9.474014 6.651139 7.676494 7.258608 8.642744 5.241332 10.137221 2.832041 10.893374 2.429830 11.436219 11.779899 2.436554 1.411409 1.409316 0.000000 9.004238 1.436588 4.089882 5.426960 8.519760 1.240347 3.850565 5.188260 4.435509 3.669787 4.843947 2.505444 3.049477 4.231770 6.591519 4.903598 5.402897 5.020516 7.242971 6.727707 6.161833 7.270682 6.322873 7.322925 0.000000 5.429124 4.622755 1.466244 6.406182 6.514746 6.111464 4.126800 8.456213 8.225241 6.151372 7.502272 5.861252 6.980851 5.496134 9.827543 3.736897 9.432608 2.457762 10.818005 10.638151 4.899193 5.132001 2.879591 4.286106 4.906386 0.000000 8.431273 2.397601 3.428913 6.188306 8.477005 2.469222 4.200317 6.564938 5.854103 4.780968 6.080229 3.767044 4.439409 4.991086 7.989355 4.904287 6.815846 4.585951 8.681872 8.161088 6.246253 7.134959 5.726583 6.897531 1.508599 3.865814 0.000000 3.508495 8.353921 6.462590 5.505400 1.478357 9.870590 5.776949 9.681491 10.463672 7.622823 8.266253 8.607816 9.949196 6.130167 10.498788 4.622308 11.880497 5.083832 11.877201 12.514471 3.363482 2.433438 4.533647 3.249491 9.087949 7.311889 9.033979 0.000000 9.252107 4.591649 6.534276 2.348193 7.019106 5.985932 3.942255 2.195150 3.475486 2.135714 1.095572 3.412477 3.919194 2.578998 2.756302 4.987060 4.674945 6.285173 4.145188 4.934575 5.154783 6.514493 7.439963 7.525365 5.749422 7.943157 6.904950 7.762090 0.000000 11.000339 2.683854 6.160041 5.865037 9.989268 2.563778 5.105299 3.468054 2.185012 3.467009 3.916838 2.158738 1.092952 4.805039 4.665738 6.471867 2.740082 6.957673 4.924381 4.129718 7.576448 8.888549 8.358954 9.216352 2.831018 7.070718 4.147959 10.721127 5.011891 0.000000 11.757003 6.312627 8.833496 4.856086 9.420635 7.205491 6.356468 2.186553 3.474680 4.133102 2.732771 4.901988 4.659660 5.034737 1.096075 7.487575 3.941232 8.736798 2.169445 3.452069 7.672188 9.012235 9.932712 10.043050 7.294375 10.185575 8.647434 10.126051 2.529832 5.617710 0.000000 13.174356 5.084628 8.549677 7.251063 11.805203 4.746017 7.134112 3.475791 2.187749 4.956574 4.658602 4.122934 2.737910 6.467202 3.941270 8.546503 1.096113 9.226112 3.453958 2.169011 9.472490 10.854202 10.632577 11.363006 5.292371 9.506774 6.638950 12.544549 5.627386 2.516603 5.037334 0.000000 6.533915 1.921153 2.206105 3.232380 5.792234 4.064893 1.029327 4.990118 4.997248 2.585416 3.951622 2.620843 3.965964 2.072304 6.345012 2.085037 6.354167 2.542367 7.422969 7.425490 3.392663 4.548717 3.947526 4.750253 3.014404 3.588994 3.272459 6.626711 4.431085 4.471019 6.669062 6.689112 0.000000 14.052485 7.595092 10.598169 7.189036 11.858132 7.973077 8.345075 3.453282 3.944534 5.916775 4.664099 6.178240 5.374211 7.129165 2.165082 9.609858 3.441010 10.740861 1.095183 2.190681 9.979687 11.355527 12.026892 12.294037 8.330399 11.851303 9.773165 12.564364 4.856587 6.001781 2.504509 4.349336 8.432750 0.000000 14.662748 7.117961 10.478263 8.129788 12.875309 6.991645 8.649683 3.942594 3.450672 6.221205 5.368538 5.884767 4.665624 7.680749 3.437983 10.037515 2.164464 10.939745 2.189938 1.095449 10.719966 12.129212 12.318376 12.851023 7.536066 11.563474 8.953121 13.605978 6.012740 4.839391 4.348435 2.501338 8.437523 2.510889 0.000000 4.979963 5.420620 4.568671 2.147848 2.637678 7.224847 2.766332 6.310125 7.108978 4.272678 4.884162 5.391335 6.687626 2.779492 7.187882 2.171664 8.526601 3.438378 8.558996 9.155795 1.090951 2.169135 3.920901 3.423494 6.451255 5.861639 6.770335 3.469841 4.446624 7.548885 6.914881 9.226353 3.776532 9.302901 10.251145 0.000000 2.885516 6.260240 2.775873 6.380307 4.630873 7.878913 4.610464 9.514196 9.637389 7.063504 8.299483 7.257718 8.569099 5.919634 10.773769 3.468393 10.984909 2.185689 11.953688 12.048778 3.922012 3.437904 1.092096 2.164678 6.733613 2.575752 5.912929 5.316441 8.420346 8.906980 10.886924 11.259197 4.647385 12.909303 13.064272 5.012696 0.000000 5.138090 5.353422 2.128034 6.739382 6.432743 7.041695 4.574484 8.919880 8.769144 6.650906 7.933886 6.478845 7.597321 5.920096 10.241712 4.033889 9.980877 2.740941 11.256792 11.136863 5.048028 5.118135 2.854509 4.175882 5.812818 1.106099 4.857803 7.364099 8.297681 7.739772 10.543201 10.096078 4.156913 12.260925 12.068503 6.034659 2.414119 0.000000 6.528703 4.351238 2.053457 6.854512 7.511053 5.649854 4.518940 8.355068 7.943519 6.202985 7.556384 5.667789 6.632152 5.808479 9.751578 4.444293 9.048730 3.337064 10.631696 10.312667 5.725701 6.114301 3.952903 5.353897 4.467221 1.099912 3.305867 8.317010 8.130097 6.565874 10.218786 9.006977 3.769714 11.689026 11.177940 6.611395 3.668855 1.804074 0.000000 5.159054 5.279856 2.132485 6.943437 6.579144 6.493076 4.723546 9.209251 8.982267 6.844431 8.219216 6.567180 7.710268 6.105051 10.592011 4.166107 10.199830 2.808879 11.601460 11.421793 5.191935 5.233185 2.870894 4.234535 5.358822 1.106882 4.186948 7.186594 8.631989 7.775386 10.934209 10.257829 4.268143 12.640149 12.351056 6.204975 2.326656 1.811084 1.804662 0.000000 8.806827 2.778029 3.625624 6.763609 9.020164 3.072873 4.689848 6.874370 6.060666 5.220842 6.484104 4.113432 4.635210 5.518502 8.288053 5.389814 6.927051 4.943360 8.905053 8.297553 6.788445 7.646053 6.055328 7.316147 2.144081 3.786696 1.105915 9.700667 7.352013 4.211405 8.995960 6.658019 3.680918 9.999268 9.038125 7.355790 6.133432 4.656265 2.973743 4.262521 0.000000 8.953782 3.335352 4.227914 6.996564 9.128618 2.646178 5.092972 7.323200 6.549120 5.639657 6.899330 4.608670 5.157525 5.852640 8.723339 5.707639 7.413902 5.329837 9.353799 8.765250 6.988371 7.804003 6.350831 7.511246 2.142168 4.499088 1.099585 9.546993 7.728106 4.755863 9.406749 7.150534 4.236922 10.438468 9.502040 7.522348 6.453565 5.550887 3.933573 4.585249 1.794434 0.000000 7.332700 2.534653 2.434175 5.676045 7.484804 3.253236 3.533498 6.755786 6.260187 4.669124 6.048551 3.943456 4.894523 4.541615 8.187054 3.999829 7.370352 3.548833 9.025697 8.662622 5.333872 6.124726 4.642250 5.820275 2.158658 2.966211 1.102009 8.043142 6.741943 4.820294 8.727615 7.330885 2.679058 10.104004 9.531694 5.959170 4.837698 4.000503 2.649853 3.241160 1.782167 1.814457 0.000000 2.904594 8.675852 6.451578 6.280641 2.141627 10.111419 6.201805 10.415051 11.092629 8.235146 9.005341 9.093442 10.460952 6.747664 11.317542 4.946434 12.517071 5.112909 12.680819 13.235217 3.875504 2.743373 4.329514 3.069176 9.292897 7.119164 9.068516 1.106145 8.593362 11.156313 11.013041 13.114751 6.945601 13.415583 14.324035 4.229299 4.931359 7.169725 8.159302 6.842500 9.727465 9.503911 8.035759 0.000000 4.295207 7.887483 6.389828 4.990654 2.134070 9.236814 5.430864 9.086068 9.867941 7.088574 7.698422 8.077006 9.385484 5.651246 9.891270 4.445882 11.265796 5.083868 11.252701 11.884528 3.243550 2.732359 4.783693 3.692946 8.556655 7.372430 8.615008 1.107211 7.205818 10.164787 9.532205 11.933994 6.296735 11.937277 12.966652 3.175569 5.642585 7.578090 8.309948 7.245844 9.370861 9.077811 7.683676 1.813058 0.000000 4.175837 9.290243 7.480422 6.122373 2.063527 10.839175 6.665443 10.291517 11.173816 8.369336 8.882516 9.444716 10.759196 6.888720 10.999016 5.558111 12.575845 6.085679 12.388373 13.121138 4.220291 3.324377 5.513913 4.169914 10.079756 8.328360 10.083950 1.100238 8.271019 11.580931 10.530050 13.295877 7.562091 13.006292 14.210572 4.150117 6.273772 8.313905 9.341467 8.230310 10.742066 10.616376 9.104360 1.805659 1.808300 0.000000 0.3053751 0.0762032 0.0635025 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= 301 301 301 301 301 MxSgAt= 46 MxSgA2= 46. 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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= 21736 NPrTT= 111326 LenC2= 17104 LenP2D= 51880. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 324 RedAO= T EigKep= 2.52D-04 NBF= 324 NBsUse= 324 1.00D-06 EigRej= -1.00D+00 NBFU= 324 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= 299 299 299 300 300 MxSgAt= 46 MxSgA2= 46. 1 Closed 1 0 1 -1699.77433531731 -1699.56727108065 0.207064236656 -1700.02508877881 -0.457817698159 -1700.18740468497 -0.162315906153 -1700.26760309902 -0.080198414056 -1700.27389590338 -0.006292804355 -1700.27476112688 -0.000865223497 -1700.27492755848 -0.000166431608 -1700.27495355553 -0.000025997049 -1700.27492053219 0.000033023348 -1700.27494113581 -0.000020603629 -1700.27492893538 0.000012200432 -1700.27494340020 -0.000014464817 -1700.27494395232 -0.000000552121 -1700.27494396261 -0.000000010285 -1700.27494396328 -0.000000000676 -1700.27494396343 -0.000000000146 -1700.27494396339 0.000000000041 -1700.27494396 18 1.695278576942e+03 -9.371671417515e+03 3.284873139978e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 337458 IEndB= 337458 NGot= 402653184 MDV= 402437667 LenX= 402437667 LenY= 402332250 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 1.10658863e+00 -1.52796919e+00 9.03480408e-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 17 8 8 8 8 8 7 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 1 1 -0.043528724 0.003847076 0.000032836 -0.015245409 -0.029339023 -0.003951366 0.019004943 -0.032763726 -0.019181671 -0.017359208 0.039189082 -0.010636632 -0.011570993 0.029158747 0.018402794 0.018256852 0.019889750 -0.011935445 -0.006803774 0.000016850 0.009160165 -0.005850493 0.010734758 0.000457688 0.001757402 -0.012143123 -0.001082687 0.004080462 0.013386979 0.010307553 -0.010347741 0.002165996 -0.000378129 0.061475639 0.004615629 0.014496729 -0.017235024 -0.011572095 -0.002512055 -0.013009866 -0.019639178 0.005005456 0.018116226 0.014802802 0.004222345 0.045486424 0.022435566 -0.009360690 0.022233031 -0.004477278 0.001593832 -0.028546996 0.004969203 0.003418323 -0.008536662 0.025525034 0.003235297 0.005455753 -0.025486140 -0.003472045 -0.021607773 0.013698412 -0.005341504 0.008199869 -0.008547932 -0.001881618 -0.004780560 -0.003839526 0.002798037 0.019939310 -0.011325960 0.002813284 -0.027325126 -0.029016398 -0.010243290 0.003940515 -0.004085507 0.018372049 0.003408562 -0.003344534 -0.003734322 -0.004054069 0.002843471 -0.016926744 -0.004464595 0.002641745 -0.001030259 0.001141509 -0.004550558 -0.001504942 -0.003859358 0.004463231 0.000214448 -0.000736360 -0.005754877 -0.001086948 0.004156779 -0.005577733 -0.002145868 0.003971935 0.004666054 0.001022067 0.005977517 -0.002056839 0.000166246 0.010506605 0.001875440 -0.000603778 -0.001627862 -0.003823566 0.001331736 0.004333608 0.007272241 0.005755755 0.001887537 -0.004995949 -0.001646038 -0.005939633 0.001939411 0.006820228 -0.002882522 -0.004485275 0.006861377 -0.000845171 0.000880610 -0.004463971 -0.006950449 -0.000925847 0.005712446 -0.004964998 -0.006805114 -0.004036764 0.006808980 -0.001269453 -0.007086708 -0.002066090 0.004807545 0.002042781 0.061475639 0.013641337 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1700.32370959143 -1700.32372186381 -0.000012272380 -1700.32372167252 0.000000191293 -1700.32372196637 -0.000000293855 -1700.32372199075 -0.000000024381 -1700.32372200055 -0.000000009800 -1700.32372200105 -0.000000000496 -1700.32372200115 -0.000000000101 -1700.32372200108 0.000000000073 -1700.32372200 9 1.693142919273e+03 -9.198333937030e+03 3.199649046450e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 337458 IEndB= 337458 NGot= 402653184 MDV= 402437667 LenX= 402437667 LenY= 402332250 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 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 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 V V V V V V V V V V V V V V -100.705685 -18.835136 -18.819100 -18.787656 -18.774813 -18.739029 -14.041183 -10.057716 -10.013436 -9.988321 -9.983161 -9.973038 -9.967796 -9.967207 -9.964841 -9.938347 -9.937242 -9.932576 -9.928324 -9.927921 -9.924854 -9.922588 -9.919232 -9.919171 -9.917420 -9.917324 -9.916962 -9.908915 -9.184544 -7.010408 -6.996622 -6.996119 -1.031662 -0.992796 -0.965568 -0.953369 -0.952074 -0.864536 -0.810770 -0.806367 -0.767459 -0.760142 -0.721514 -0.713071 -0.701852 -0.694622 -0.679907 -0.665994 -0.656609 -0.618818 -0.605300 -0.599925 -0.576782 -0.553556 -0.549953 -0.536815 -0.528436 -0.507160 -0.491762 -0.480313 -0.466668 -0.460451 -0.453611 -0.440734 -0.435510 -0.434974 -0.429802 -0.428662 -0.416184 -0.408061 -0.405776 -0.403035 -0.401690 -0.393306 -0.387673 -0.385152 -0.381913 -0.379141 -0.376436 -0.374286 -0.365895 -0.356908 -0.350397 -0.348494 -0.345971 -0.341710 -0.322272 -0.319645 -0.311586 -0.309055 -0.304091 -0.298666 -0.289067 -0.277806 -0.269204 -0.266142 -0.253266 -0.253092 -0.231177 -0.223111 -0.216854 -0.211996 -0.204921 -0.189306 -0.093437 -0.080874 -0.059871 -0.044177 -0.037183 -0.022079 -0.020975 -0.001883 0.015972 0.039264 0.051938 0.058085 0.062520 0.091213 0.097069 0.099241 0.101861 0.108762 0.109497 0.118643 0.120560 0.123405 0.124790 0.129460 0.131892 0.138388 0.141395 0.152230 0.155204 0.158583 0.165890 0.167705 0.169732 0.173406 0.176860 0.182346 0.192414 0.198573 0.203678 0.205534 0.214367 0.215841 0.221412 0.224094 0.228639 0.233763 0.241308 0.246854 0.249770 0.252142 0.254643 0.257791 0.264557 0.266744 0.271501 0.274147 0.282772 0.290011 0.297899 0.302205 0.306453 0.311802 0.317164 0.319166 0.321290 0.328043 0.333729 0.340456 0.345360 0.352157 0.355460 0.357158 0.361813 0.363479 0.367929 0.370739 0.378299 0.379877 0.385551 0.393729 0.394886 0.399498 0.401494 0.407558 0.409201 0.409841 0.413724 0.425882 0.426720 0.430205 0.435002 0.441088 0.441258 0.449588 0.458344 0.461586 0.484849 0.489772 0.492867 0.504748 0.518846 0.523033 0.534469 0.539007 0.545701 0.554600 0.566294 0.575430 0.577012 0.579920 0.598861 0.609900 0.612435 0.617867 0.621774 0.630834 0.635168 0.666500 0.672975 0.680270 0.691703 0.712509 0.714823 0.731293 0.740828 0.752884 0.767177 0.769758 0.775391 0.780003 0.796959 0.805858 0.807841 0.832319 0.847482 0.854497 0.868698 0.872633 0.881178 0.883052 0.897631 0.905603 0.920447 0.927741 0.938768 0.946443 0.962180 0.973264 0.979823 0.993576 1.002132 1.010310 1.031624 1.032647 1.040358 1.044842 1.064836 1.075208 1.080209 1.089726 1.091624 1.115922 1.121005 1.132430 1.136262 1.153013 1.155911 1.172476 1.178635 1.186357 1.205594 1.226966 1.250086 1.263299 1.285950 1.294127 1.339604 1.358178 1.375396 1.388118 1.434415 1.461732 1.518143 1.624800 1.703655 1.725025 1.756206 1.803079 5.883136 5.913420 5.924378 8.833710 22.239259 22.300386 22.348126 22.447698 22.495056 22.515291 22.525604 22.539768 22.560507 22.586787 22.598392 22.606071 22.625490 22.669888 22.671117 22.687810 22.701339 22.745441 22.755060 22.781065 22.790273 31.521407 41.497297 41.507636 41.538711 41.564689 41.573239 217.738003 137.016910 29.115554 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4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 25 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 26 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 27 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 28 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 46 H 1S 2S 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 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|27 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|28 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S 0.74383 1.22402 0.97468 1.01011 1.08842 0.92683 1.78177 1.80340 1.80228 0.22902 0.22713 0.22785 0.65544 0.93316 0.91170 0.56955 0.95469 0.97344 1.13234 0.85936 0.94089 0.91257 1.19221 1.05189 1.19007 0.42118 0.24968 0.41244 1.13229 0.85943 0.93685 0.91459 1.17051 0.98735 1.28006 0.38875 0.19081 0.45620 1.13250 0.85920 0.97006 0.86854 1.30816 1.03784 1.03522 0.44556 0.23519 0.38713 1.13233 0.85941 0.94240 0.91268 1.27800 1.07395 1.07555 0.39612 0.30434 0.30529 1.13255 0.85912 0.98090 0.85475 1.09460 1.22698 1.05150 0.27743 0.40797 0.30239 1.15912 0.83109 0.82169 0.76341 0.96300 1.03119 1.13378 0.12323 0.20208 0.45254 1.17433 0.81379 0.75357 0.45463 0.92592 0.91367 0.77542 -0.10153 -0.31773 0.21100 1.17436 0.81381 0.75604 0.45332 0.92579 0.91315 0.76704 -0.10711 -0.33727 0.20701 1.17431 0.81380 0.74499 0.52383 0.90415 0.90396 0.80741 -0.02366 -0.14570 0.24234 1.17437 0.81384 0.75110 0.62227 0.92052 0.96024 0.73019 0.12110 0.23911 0.21918 1.17442 0.81381 0.76406 0.35967 0.86879 0.81590 0.84657 -0.02362 -0.15072 0.20386 1.17431 0.81393 0.74847 0.56312 0.90923 0.94963 0.77924 0.17370 0.18939 0.23864 1.17450 0.81391 0.78451 0.27424 0.89347 0.84444 0.75534 0.10158 0.07229 0.16669 1.17439 0.81399 0.75430 0.55576 0.92471 0.93510 0.74992 0.08972 0.17363 0.24272 1.17431 0.81405 0.75964 0.31652 0.81892 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0.09003 0.50695 0.20323 0.51124 0.22305 0.51500 0.23362 0.51549 0.23837 0.47385 0.11701 0.51548 0.25162 0.51560 0.25264 0.49817 0.16249 0.51122 0.22387 0.51057 0.24936 0.51337 0.24594 0.51169 0.26080 0.50114 0.25386 0.50459 0.24368 0.50133 0.21673 0.51161 0.26142 0.51246 0.26576 0.51353 0.24974 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 Cl O O O O O N 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 H H -0.037329 -0.362643 -0.316822 -0.279387 -0.280078 -0.188198 -0.481117 0.396924 0.433864 0.054576 -0.551921 0.327257 -0.539663 0.119019 -0.414240 0.357064 -0.415987 0.124864 -0.239521 -0.235352 -0.458844 0.485562 -0.273743 -0.368753 0.261287 -0.535350 -0.767214 -0.517763 0.289827 0.265708 0.251378 0.246137 0.409137 0.232897 0.231763 0.339339 0.264913 0.240065 0.240688 0.227510 0.244995 0.251734 0.281935 0.226973 0.221782 0.236729 0.00000 4.03074549e-01 -2.08757587e+00 2.99660542e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.0245 -5.3061 0.7617 5.4575 -155.3257 -151.3752 -174.6522 19.1897 12.7465 -13.3537 5.1254 9.0759 -14.2012 19.1897 12.7465 -13.3537 328.1865 -87.5601 -21.6684 21.0767 -9.6376 -34.5692 -5.4567 -4.0276 1.5081 35.3792 -15591.3801 -3649.5124 -630.6382 539.5792 641.2158 470.9431 -138.4822 289.4333 -44.8515 -3077.9039 -2993.9058 -776.4133 -275.3198 219.4701 101.4829 0 -1700.323722 6.121E-9 1.393E-5 3.8105797,6.7476787,-10.5582584,14.2671049,9.4767183,-9.9281519 C01 [X(C21H18Cl1N1O5)] 0.4030745 -2.0875759 0.2996605 @ 0.000007339 0.000001405 0.000001871 -0.000021129 -0.000041681 0.000005382 0.000005131 0.000014173 -0.000016758 0.000009261 0.000009454 0.000021630 0.000022715 -0.000002414 0.000019797 -0.000013353 0.000004057 0.000000636 0.000032484 -0.000004883 0.000010679 -0.000006058 0.000011731 -0.000000578 0.000006715 -0.000018189 0.000005551 -0.000025778 -0.000053873 -0.000008189 0.000010770 0.000003543 -0.000003440 0.000038183 0.000073203 -0.000003006 -0.000022250 -0.000005837 -0.000000192 -0.000013014 -0.000007060 -0.000036736 0.000001687 -0.000004514 -0.000002630 -0.000022872 0.000017919 -0.000006833 -0.000000798 0.000003966 -0.000000224 0.000002559 -0.000006168 0.000009290 0.000001718 -0.000010810 -0.000000525 -0.000006365 0.000004195 -0.000001352 0.000019619 -0.000012677 0.000014708 -0.000011618 0.000018064 -0.000012002 0.000011824 0.000013915 0.000001286 -0.000008408 -0.000014227 -0.000001701 0.000023381 0.000014404 0.000008511 -0.000028012 -0.000013550 0.000014251 -0.000016640 -0.000006127 0.000021133 -0.000009562 -0.000003804 -0.000025231 -0.000003024 0.000000135 0.000001459 -0.000001586 -0.000003845 0.000002794 0.000002305 0.000000189 -0.000002512 0.000001144 -0.000003125 0.000000843 0.000002614 -0.000005879 0.000005260 0.000000641 0.000001710 -0.000002409 0.000002282 -0.000006454 -0.000000023 -0.000002970 0.000001336 -0.000007229 -0.000007230 -0.000000957 -0.000001335 -0.000003884 0.000010336 -0.000002848 0.000010940 0.000004135 0.000000872 0.000007307 -0.000000746 -0.000000108 0.000001648 0.000007136 0.000001939 0.000001174 -0.000000987 -0.000007734 -0.000004880 0.000008510 -0.000010142 0.000001433 -0.000001758 -0.000000155 0.000005029 0.000000668 0.000001307 -0.000000474 0.000005384 0.000004690 381.6813999999997 AuxInfo=1/0/N:27,28,26,19,20,15,17,11,13,23,21,25,8,9,10,24,16,12,22,18,14,1,7,6,4,5,3,2/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,24.1,25.1/rA:46ClOOO1OO1NC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCCHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s8;;s8s10;s2s10;s9s12;s4s7s10;s8;s7;s9;s3s16;s15;s17s19;s16;s5s21;s18;s1s22s23;s2s6;s3;s25;s5;s11;s13;s15;s17;s7;s19;s20;s21;s23;s26;s26;s26;s27;s27;s27;s28;s28;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2072 CBGUSER 000081550 EM64L-G09RevD.01 13-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 132 C1[X(C21H18ClNO5)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 381.6813999999997 0 1 AuxInfo=1/0/N:27,28,26,19,20,15,17,11,13,23,21,25,8,9,10,24,16,12,22,18,14,1,7,6,4,5,3,2/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,24.1,25.1/rA:46ClOOO1OO1NC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCCHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s8;;s8s10;s2s10;s9s12;s4s7s10;s8;s7;s9;s3s16;s15;s17s19;s16;s5s21;s18;s1s22s23;s2s6;s3;s25;s5;s11;s13;s15;s17;s7;s19;s20;s21;s23;s26;s26;s26;s27;s27;s27;s28;s28;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-22288.inp" -scrdir="/scratch/" chk=000081550-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000081550 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 35 16 16 16 16 16 14 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 1 1 34.9688527 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 3 0 0 0 0 0 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000125 0.000032 0.039670 0.014764 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.007062e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2605.2182383315 324 756 324 104 104 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 46 46 46 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 0 381.6813999999997 AuxInfo=1/0/N:27,28,26,19,20,15,17,11,13,23,21,25,8,9,10,24,16,12,22,18,14,1,7,6,4,5,3,2/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,24.1,25.1/rA:46ClOOO1OO1NC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCCHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s8;;s8s10;s2s10;s9s12;s4s7s10;s8;s7;s9;s3s16;s15;s17s19;s16;s5s21;s18;s1s22s23;s2s6;s3;s25;s5;s11;s13;s15;s17;s7;s19;s20;s21;s23;s26;s26;s26;s27;s27;s27;s28;s28;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 8.367664 0.000000 5.270181 3.553721 0.000000 6.975739 4.277340 4.958472 0.000000 3.107246 7.625486 5.641332 4.774993 0.000000 10.056900 2.359262 5.292520 5.988686 9.401505 0.000000 6.063794 2.734720 2.670363 2.342200 4.931356 4.778105 0.000000 10.833904 4.267910 7.170760 4.190661 8.934294 5.114160 4.944770 0.000000 11.292499 3.766748 7.070589 5.088553 9.714101 4.208001 5.240320 1.447916 0.000000 8.466831 2.459293 4.788531 2.416165 6.852536 4.089956 2.481281 2.482344 2.882785 0.000000 9.462391 3.727797 6.137216 2.769567 7.508514 5.029019 3.707816 1.426213 2.474498 1.403380 0.000000 9.070701 1.436236 4.666414 3.759807 7.856802 2.875157 3.043399 2.832293 2.449064 1.441259 2.428078 0.000000 10.452803 2.453904 5.903149 4.888434 9.202499 2.962381 4.426198 2.476604 1.429974 2.479668 2.824001 1.391843 0.000000 7.042201 3.024665 4.047152 1.272862 5.340034 4.888490 1.392026 3.816977 4.393344 1.515164 2.467642 2.650642 3.911172 0.000000 11.902937 5.702751 8.526133 5.060484 9.772883 6.422142 6.197797 1.434919 2.485428 3.797301 2.502856 4.267051 3.783935 4.964987 0.000000 4.652482 3.966276 2.399139 2.933817 3.732500 5.899758 1.414572 6.267808 6.645267 3.839516 4.956110 4.448449 5.833734 2.510215 7.449328 0.000000 12.711102 4.958808 8.358225 6.477757 11.137678 4.962379 6.656109 2.485046 1.433422 4.315930 3.780316 3.770524 2.505035 5.824998 2.845166 8.064798 0.000000 4.097377 4.313576 1.410909 4.347273 4.234409 6.144188 2.425938 7.338766 7.508393 4.881180 6.121872 5.158693 6.507530 3.756372 8.601460 1.432315 8.882594 0.000000 13.217431 6.515830 9.581219 6.424612 11.154555 6.908503 7.396363 2.458418 2.849457 4.940749 3.772283 5.107454 4.279050 6.233152 1.396137 8.701483 2.456691 9.784542 0.000000 13.589887 6.200265 9.505062 7.035132 11.780024 6.272269 7.592886 2.847235 2.456224 5.149218 4.273105 4.905170 3.774498 6.595991 2.453263 8.972215 1.396863 9.908898 1.432854 0.000000 4.122671 5.206929 3.698279 2.855501 2.425989 7.060004 2.506501 6.817259 7.439174 4.558318 5.412979 5.459580 6.822822 3.055450 7.830416 1.415424 8.871704 2.446564 9.166253 9.630915 0.000000 2.811211 6.415424 4.235887 4.211978 1.408698 8.218947 3.787151 8.225474 8.841378 5.963019 6.818279 6.805371 8.181646 4.466558 9.215674 2.463731 10.273653 2.827651 10.560913 11.040371 1.414437 0.000000 2.783331 5.705457 2.488049 5.337742 3.756160 7.438207 3.729590 8.658676 8.893855 6.208947 7.390635 6.559594 7.913427 4.969825 9.876258 2.470805 10.276831 1.407337 11.098111 11.278489 2.830125 2.457331 0.000000 1.820714 6.607298 3.751947 5.269749 2.469762 8.367680 4.244238 9.035698 9.474014 6.651138 7.676494 7.258608 8.642744 5.241332 10.137221 2.832041 10.893374 2.429831 11.436219 11.779899 2.436555 1.411409 1.409316 0.000000 9.004239 1.436587 4.089882 5.426961 8.519760 1.240347 3.850566 5.188260 4.435509 3.669788 4.843947 2.505444 3.049477 4.231771 6.591519 4.903599 5.402897 5.020516 7.242971 6.727707 6.161834 7.270682 6.322872 7.322925 0.000000 5.429124 4.622755 1.466244 6.406182 6.514746 6.111464 4.126800 8.456214 8.225241 6.151372 7.502272 5.861252 6.980852 5.496134 9.827542 3.736897 9.432608 2.457762 10.818005 10.638152 4.899193 5.132001 2.879591 4.286105 4.906387 0.000000 8.431273 2.397601 3.428913 6.188306 8.477004 2.469221 4.200317 6.564938 5.854104 4.780968 6.080229 3.767044 4.439409 4.991086 7.989355 4.904287 6.815846 4.585951 8.681872 8.161089 6.246252 7.134959 5.726583 6.897531 1.508599 3.865815 0.000000 3.508495 8.353921 6.462591 5.505399 1.478357 9.870590 5.776949 9.681491 10.463672 7.622822 8.266253 8.607816 9.949195 6.130167 10.498787 4.622308 11.880496 5.083833 11.877201 12.514471 3.363482 2.433439 4.533647 3.249491 9.087950 7.311889 9.033979 0.000000 9.252107 4.591650 6.534276 2.348193 7.019106 5.985933 3.942254 2.195150 3.475487 2.135714 1.095572 3.412477 3.919195 2.578998 2.756301 4.987060 4.674945 6.285173 4.145189 4.934575 5.154782 6.514493 7.439962 7.525365 5.749422 7.943157 6.904950 7.762089 0.000000 11.000338 2.683854 6.160040 5.865038 9.989268 2.563778 5.105299 3.468054 2.185012 3.467009 3.916838 2.158738 1.092952 4.805039 4.665739 6.471867 2.740082 6.957672 4.924381 4.129719 7.576448 8.888549 8.358953 9.216352 2.831018 7.070718 4.147959 10.721127 5.011891 0.000000 11.757004 6.312627 8.833496 4.856086 9.420635 7.205491 6.356467 2.186553 3.474680 4.133102 2.732771 4.901987 4.659659 5.034737 1.096074 7.487576 3.941231 8.736798 2.169445 3.452069 7.672188 9.012235 9.932711 10.043050 7.294375 10.185575 8.647433 10.126051 2.529832 5.617710 0.000000 13.174356 5.084629 8.549677 7.251064 11.805203 4.746017 7.134112 3.475791 2.187749 4.956575 4.658602 4.122934 2.737910 6.467202 3.941270 8.546504 1.096113 9.226112 3.453957 2.169011 9.472490 10.854202 10.632577 11.363006 5.292371 9.506775 6.638950 12.544549 5.627386 2.516604 5.037333 0.000000 6.533914 1.921154 2.206105 3.232380 5.792234 4.064894 1.029327 4.990118 4.997248 2.585417 3.951622 2.620844 3.965964 2.072305 6.345012 2.085037 6.354167 2.542366 7.422969 7.425491 3.392663 4.548716 3.947525 4.750253 3.014405 3.588993 3.272459 6.626711 4.431085 4.471019 6.669062 6.689112 0.000000 14.052485 7.595093 10.598170 7.189036 11.858132 7.973078 8.345075 3.453282 3.944534 5.916775 4.664099 6.178240 5.374211 7.129165 2.165083 9.609859 3.441010 10.740861 1.095183 2.190681 9.979687 11.355527 12.026892 12.294038 8.330399 11.851303 9.773165 12.564364 4.856587 6.001782 2.504509 4.349335 8.432750 0.000000 14.662747 7.117962 10.478263 8.129788 12.875308 6.991645 8.649683 3.942594 3.450672 6.221205 5.368538 5.884767 4.665623 7.680749 3.437983 10.037516 2.164464 10.939744 2.189937 1.095449 10.719965 12.129211 12.318376 12.851023 7.536066 11.563474 8.953121 13.605978 6.012741 4.839391 4.348434 2.501338 8.437523 2.510889 0.000000 4.979963 5.420620 4.568671 2.147847 2.637679 7.224847 2.766332 6.310125 7.108978 4.272677 4.884162 5.391335 6.687626 2.779492 7.187881 2.171665 8.526600 3.438378 8.558995 9.155795 1.090950 2.169135 3.920900 3.423495 6.451256 5.861639 6.770335 3.469842 4.446624 7.548885 6.914881 9.226353 3.776531 9.302901 10.251144 0.000000 2.885515 6.260241 2.775873 6.380307 4.630872 7.878913 4.610464 9.514197 9.637390 7.063504 8.299484 7.257718 8.569099 5.919635 10.773769 3.468393 10.984909 2.185689 11.953688 12.048779 3.922013 3.437903 1.092096 2.164678 6.733614 2.575752 5.912929 5.316441 8.420346 8.906980 10.886924 11.259198 4.647386 12.909304 13.064272 5.012696 0.000000 5.138090 5.353421 2.128033 6.739382 6.432743 7.041694 4.574484 8.919880 8.769144 6.650905 7.933886 6.478845 7.597320 5.920095 10.241711 4.033888 9.980877 2.740940 11.256792 11.136863 5.048028 5.118134 2.854508 4.175881 5.812818 1.106099 4.857803 7.364099 8.297681 7.739771 10.543200 10.096078 4.156912 12.260924 12.068502 6.034659 2.414119 0.000000 6.528702 4.351237 2.053456 6.854512 7.511052 5.649854 4.518939 8.355068 7.943519 6.202985 7.556384 5.667789 6.632152 5.808479 9.751578 4.444292 9.048730 3.337064 10.631696 10.312667 5.725701 6.114301 3.952902 5.353897 4.467221 1.099912 3.305868 8.317010 8.130097 6.565873 10.218786 9.006977 3.769714 11.689026 11.177940 6.611395 3.668855 1.804074 0.000000 5.159054 5.279855 2.132485 6.943437 6.579144 6.493076 4.723547 9.209251 8.982267 6.844431 8.219216 6.567180 7.710268 6.105051 10.592011 4.166107 10.199830 2.808879 11.601460 11.421793 5.191935 5.233185 2.870893 4.234535 5.358822 1.106882 4.186948 7.186594 8.631989 7.775385 10.934209 10.257829 4.268142 12.640149 12.351055 6.204975 2.326656 1.811085 1.804662 0.000000 8.806826 2.778029 3.625624 6.763609 9.020164 3.072873 4.689848 6.874371 6.060666 5.220843 6.484104 4.113433 4.635211 5.518502 8.288053 5.389814 6.927051 4.943360 8.905053 8.297554 6.788445 7.646053 6.055327 7.316147 2.144081 3.786696 1.105916 9.700667 7.352013 4.211405 8.995960 6.658020 3.680919 9.999268 9.038125 7.355790 6.133433 4.656264 2.973743 4.262521 0.000000 8.953781 3.335352 4.227914 6.996564 9.128618 2.646178 5.092972 7.323200 6.549121 5.639657 6.899330 4.608670 5.157525 5.852640 8.723339 5.707639 7.413901 5.329836 9.353799 8.765250 6.988371 7.804002 6.350830 7.511246 2.142168 4.499088 1.099585 9.546993 7.728107 4.755863 9.406748 7.150534 4.236922 10.438468 9.502040 7.522347 6.453565 5.550887 3.933573 4.585249 1.794434 0.000000 7.332700 2.534653 2.434174 5.676045 7.484803 3.253236 3.533498 6.755787 6.260188 4.669124 6.048551 3.943456 4.894524 4.541615 8.187054 3.999828 7.370351 3.548832 9.025697 8.662623 5.333871 6.124725 4.642249 5.820274 2.158659 2.966211 1.102010 8.043142 6.741943 4.820294 8.727614 7.330885 2.679058 10.104004 9.531694 5.959169 4.837698 4.000503 2.649853 3.241160 1.782168 1.814457 0.000000 2.904594 8.675852 6.451578 6.280640 2.141627 10.111419 6.201804 10.415051 11.092629 8.235145 9.005341 9.093441 10.460951 6.747664 11.317541 4.946434 12.517071 5.112909 12.680818 13.235217 3.875504 2.743374 4.329514 3.069176 9.292897 7.119164 9.068515 1.106145 8.593362 11.156312 11.013041 13.114751 6.945601 13.415583 14.324034 4.229299 4.931359 7.169724 8.159301 6.842500 9.727465 9.503911 8.035759 0.000000 4.295207 7.887484 6.389829 4.990654 2.134071 9.236815 5.430864 9.086069 9.867941 7.088573 7.698422 8.077006 9.385485 5.651246 9.891270 4.445882 11.265796 5.083868 11.252701 11.884529 3.243550 2.732359 4.783694 3.692947 8.556656 7.372430 8.615008 1.107210 7.205818 10.164787 9.532206 11.933994 6.296735 11.937278 12.966652 3.175570 5.642585 7.578090 8.309948 7.245844 9.370862 9.077812 7.683676 1.813058 0.000000 4.175836 9.290243 7.480422 6.122372 2.063527 10.839175 6.665443 10.291517 11.173816 8.369335 8.882516 9.444716 10.759196 6.888720 10.999015 5.558111 12.575845 6.085679 12.388373 13.121139 4.220291 3.324377 5.513913 4.169914 10.079756 8.328360 10.083950 1.100238 8.271019 11.580931 10.530050 13.295877 7.562091 13.006293 14.210571 4.150118 6.273772 8.313904 9.341466 8.230310 10.742066 10.616376 9.104360 1.805659 1.808300 0.000000 C21H18ClNO5 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 0 381.6813999999997 AuxInfo=1/0/N:27,28,26,19,20,15,17,11,13,23,21,25,8,9,10,24,16,12,22,18,14,1,7,6,4,5,3,2/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,24.1,25.1/rA:46ClOOO1OO1NC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCCHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s8;;s8s10;s2s10;s9s12;s4s7s10;s8;s7;s9;s3s16;s15;s17s19;s16;s5s21;s18;s1s22s23;s2s6;s3;s25;s5;s11;s13;s15;s17;s7;s19;s20;s21;s23;s26;s26;s26;s27;s27;s27;s28;s28;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3053751 0.0762032 0.0635025 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= 21736 NPrTT= 111326 LenC2= 17104 LenP2D= 51880. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 324 RedAO= T EigKep= 2.52D-04 NBF= 324 NBsUse= 324 1.00D-06 EigRej= -1.00D+00 NBFU= 324 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= 299 299 300 300 300 MxSgAt= 46 MxSgA2= 46. 1 Closed 1 0 1 -1699.84777330095 -1699.45363280605 0.394140494904 -1700.08032823658 -0.626695430536 -1700.20988637763 -0.129558141044 -1700.31223952242 -0.102353144795 -1700.32157734034 -0.009337817916 -1700.32304521799 -0.001467877651 -1700.32336849967 -0.000323281679 -1700.32341984614 -0.000051346469 -1700.32342639042 -0.000006544286 -1700.32368456786 -0.000258177436 -1700.32370200512 -0.000017437262 -1700.32369636382 0.000005641300 -1700.32370268539 -0.000006321567 -1700.32370293778 -0.000000252395 -1700.32370294470 -0.000000006914 -1700.32370294509 -0.000000000393 -1700.32370294511 -0.000000000020 -1700.32370294515 -0.000000000039 -1700.32370295 19 1.693143148826e+03 -9.198334371150e+03 3.199649281048e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 337990 IEndB= 337990 NGot= 402653184 MDV= 402437135 LenX= 402437135 LenY= 402331718 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= 46. Will process 47 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111111111 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= 402652396 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= 660000000 NMat= 141 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= 141 NMatS0= 141 NMatT0= 0 NMatD0= 141 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 141 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 138 vectors produced by pass 0 Test12= 2.29D-14 1.00D-09 XBig12= 1.20D+03 1.66D+01. AX will form 138 AO Fock derivatives at one time. 138 vectors produced by pass 1 Test12= 2.29D-14 1.00D-09 XBig12= 2.71D+02 2.90D+00. 138 vectors produced by pass 2 Test12= 2.29D-14 1.00D-09 XBig12= 1.30D+00 9.31D-02. 138 vectors produced by pass 3 Test12= 2.29D-14 1.00D-09 XBig12= 6.85D-04 2.23D-03. 116 vectors produced by pass 4 Test12= 2.29D-14 1.00D-09 XBig12= 2.20D-07 4.09D-05. 20 vectors produced by pass 5 Test12= 2.29D-14 1.00D-09 XBig12= 2.52D-11 2.59D-07. 3 vectors produced by pass 6 Test12= 2.29D-14 1.00D-09 XBig12= 4.70D-15 4.90D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 691 with 141 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 304.37 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 487.403 -29.120 294.677 -7.995 -6.368 131.036 833.068 -53.958 602.893 -1.048 -15.916 217.273 (Enter /mnt/data/applications/G09/g09/l716.exe) PT9051.100S 2017-06-13T09:59:30.000+02:00 -100.70568 -18.83514 -18.81910 -18.78765 -18.77482 -18.73903 -14.04118 -10.05771 -10.01344 -9.98832 -9.98316 -9.97304 -9.96779 -9.96721 -9.96484 -9.93835 -9.93724 -9.93257 -9.92832 -9.92792 -9.92485 -9.92258 -9.91922 -9.91916 -9.91741 -9.91732 -9.91695 -9.90892 -9.18454 -7.01040 -6.99662 -6.99611 -1.03166 -0.99280 -0.96557 -0.95337 -0.95208 -0.86454 -0.81077 -0.80637 -0.76746 -0.76014 -0.72151 -0.71307 -0.70185 -0.69462 -0.67991 -0.66599 -0.65661 -0.61882 -0.60530 -0.59992 -0.57678 -0.55355 -0.54995 -0.53681 -0.52844 -0.50716 -0.49176 -0.48031 -0.46667 -0.46045 -0.45361 -0.44073 -0.43551 -0.43497 -0.42980 -0.42866 -0.41618 -0.40806 -0.40577 -0.40304 -0.40169 -0.39331 -0.38767 -0.38515 -0.38191 -0.37914 -0.37643 -0.37428 -0.36589 -0.35690 -0.35040 -0.34849 -0.34597 -0.34171 -0.32227 -0.31965 -0.31159 -0.30905 -0.30409 -0.29867 -0.28906 -0.27780 -0.26921 -0.26614 -0.25327 -0.25309 -0.23118 -0.22311 -0.21686 -0.21200 -0.20492 -0.18931 -0.09344 -0.08087 -0.05987 -0.04418 -0.03719 -0.02208 -0.02097 -0.00188 0.01597 0.03927 0.05193 0.05809 0.06252 0.09122 0.09707 0.09926 0.10186 0.10876 0.10950 0.11865 0.12056 0.12341 0.12480 0.12946 0.13189 0.13839 0.14139 0.15223 0.15520 0.15858 0.16589 0.16770 0.16973 0.17340 0.17685 0.18234 0.19242 0.19858 0.20367 0.20553 0.21437 0.21583 0.22141 0.22409 0.22865 0.23377 0.24132 0.24685 0.24977 0.25217 0.25464 0.25779 0.26458 0.26676 0.27151 0.27417 0.28277 0.29000 0.29791 0.30222 0.30645 0.31180 0.31716 0.31918 0.32128 0.32805 0.33373 0.34045 0.34536 0.35217 0.35550 0.35721 0.36184 0.36349 0.36794 0.37076 0.37831 0.37990 0.38557 0.39373 0.39492 0.39949 0.40150 0.40754 0.40922 0.40986 0.41374 0.42588 0.42672 0.43022 0.43500 0.44110 0.44125 0.44959 0.45834 0.46159 0.48485 0.48978 0.49286 0.50474 0.51885 0.52305 0.53446 0.53901 0.54570 0.55459 0.56629 0.57543 0.57702 0.57992 0.59886 0.60990 0.61243 0.61787 0.62178 0.63083 0.63517 0.66649 0.67297 0.68026 0.69170 0.71249 0.71482 0.73128 0.74082 0.75287 0.76718 0.76974 0.77537 0.77999 0.79694 0.80586 0.80783 0.83231 0.84749 0.85451 0.86870 0.87263 0.88117 0.88305 0.89763 0.90560 0.92045 0.92774 0.93876 0.94644 0.96217 0.97332 0.97983 0.99357 1.00214 1.01033 1.03161 1.03265 1.04038 1.04483 1.06483 1.07520 1.08021 1.08973 1.09162 1.11590 1.12100 1.13244 1.13627 1.15302 1.15594 1.17249 1.17860 1.18637 1.20562 1.22697 1.25010 1.26331 1.28597 1.29411 1.33961 1.35817 1.37539 1.38811 1.43441 1.46172 1.51816 1.62480 1.70364 1.72502 1.75621 1.80308 5.88313 5.91343 5.92435 8.83372 22.23926 22.30039 22.34813 22.44770 22.49505 22.51529 22.52561 22.53977 22.56051 22.58679 22.59839 22.60608 22.62550 22.66989 22.67112 22.68781 22.70134 22.74545 22.75507 22.78107 22.79028 31.52141 41.49730 41.50763 41.53871 41.56468 41.57323 217.73801 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 Cl O O O O O N 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 H H -0.037348 -0.362613 -0.316811 -0.279365 -0.280073 -0.188202 -0.481060 0.396876 0.433826 0.054595 -0.551973 0.327159 -0.539463 0.118872 -0.414215 0.357040 -0.415961 0.124864 -0.239507 -0.235370 -0.458784 0.485494 -0.273803 -0.368594 0.261294 -0.535351 -0.767152 -0.517808 0.289848 0.265686 0.251367 0.246130 0.409125 0.232883 0.231758 0.339348 0.264909 0.240060 0.240687 0.227509 0.244975 0.251723 0.281910 0.226983 0.221792 0.236739 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 Cl O O O O O N C C C C C C C C C C C C C C C C C C C C C -0.037348 -0.362613 -0.316811 -0.279365 -0.280073 -0.188202 -0.071935 0.396876 0.433826 0.054595 -0.262125 0.327159 -0.273777 0.118872 -0.162847 0.357040 -0.169830 0.124864 -0.006623 -0.003612 -0.119435 0.485494 -0.008894 -0.368594 0.261294 0.172905 0.011456 0.167706 0.00000 5.02390760e-01 2.06608625e+00 -2.97712323e-01 4.87402902e+02 -2.91197070e+01 2.94676867e+02 -7.99525012e+00 -6.36823182e+00 1.31035972e+02 -4.1268 0.0010 0.0015 0.0015 2.7122 5.9263 20.3804 23.7217 42.2895 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 20.2276 23.6507 42.2870 52.8254 53.4444 63.2130 70.5068 80.9990 90.1631 99.4964 116.5916 131.0038 144.4050 148.7786 161.5934 162.8539 166.9144 186.5096 200.1657 243.5588 247.0801 266.1535 283.2631 285.6239 307.2647 317.5176 329.1609 348.0199 361.3455 415.0632 424.9440 441.6119 464.5030 473.3441 481.2500 490.7768 531.9775 544.2224 553.5997 560.3655 584.0912 605.7011 619.6220 636.7940 657.1545 679.8001 707.6486 711.5638 726.8331 751.1495 761.2744 764.8225 781.4860 796.7335 822.7849 825.3560 837.5729 862.0775 871.9131 905.0551 908.2792 912.2908 937.5034 949.6252 976.2066 989.6030 995.6079 996.1187 1011.8223 1021.7315 1032.0097 1050.3790 1112.0809 1116.0760 1123.7960 1136.9945 1149.0558 1152.2238 1161.8238 1169.1829 1169.8855 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