Gaussian 09 GINC-KIMIK2066 CBGUSER 000078916 EM64L-G09RevD.01 12-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 433.1403999999997 0 1 AuxInfo=1/0/N:25,16,19,20,17,18,22,13,12,15,29,30,23,21,14,28,26,27,24,1,2,10,8,9,7,11,4,5,6,3/E:(3,4)(5,6)(11,12)(17,18)(20,21)(28,29)/CRV:3.3,4.3,5.3,6.3,7.2,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,22.1,23.2,24.2,27.1,28.1,29.1/rA:47ClClOO1O1O1NN2N2N1NCCC3CCC3C3C3C3C3C2C3C3CC3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;;;;s8;;s5s6;s7;s7;s7;s3s12;s13;s14;s14;s17;s18;s8s19s20;s10s16;s3s4;s9;s23;s1s24;s2s24;s11;s26s28;s27s28;s12;s12;s13;s13;s15;s15;s16;s16;s17;s18;s19;s20;s25;s25;s25;s29;s30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-20312.inp" -scrdir="/scratch/" chk=000078916.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 000078916 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 35 35 16 16 16 16 14 14 14 14 14 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 34.9688527 34.9688527 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 3 0 0 0 0 2 2 2 2 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 3 3 4 5 6 7 7 7 8 8 9 10 11 12 12 12 13 13 13 14 14 15 15 16 16 16 17 17 18 18 19 19 20 20 23 24 24 25 25 25 26 27 28 28 29 30 26 27 15 23 23 11 11 12 13 14 9 21 24 22 28 15 31 32 16 33 34 17 18 35 36 22 37 38 19 39 20 40 21 41 21 42 25 26 27 43 44 45 29 30 29 30 46 47 1.7272 1.7273 1.4221 1.3674 1.2235 1.2548 1.2548 1.4495 1.4493 1.4105 1.2534 1.3985 1.4054 1.1603 1.42 1.5192 1.0945 1.0979 1.525 1.099 1.0973 1.3949 1.3948 1.0957 1.0943 1.4704 1.0949 1.0943 1.3949 1.0835 1.3948 1.0843 1.3949 1.0869 1.3949 1.087 1.4986 1.3949 1.3948 1.093 1.0938 1.0929 1.3949 1.3948 1.3949 1.3949 1.0879 1.088 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 15 12 12 13 9 8 5 5 6 7 7 7 15 15 31 7 7 7 16 16 33 7 7 17 3 3 3 12 12 35 13 13 13 22 22 37 14 14 19 14 14 20 17 17 21 18 18 21 8 8 19 3 3 4 9 9 26 23 23 23 43 43 44 1 1 24 2 2 24 11 11 29 26 26 28 27 27 28 3 7 7 7 8 9 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 23 23 23 24 24 24 25 25 25 25 25 25 26 26 26 27 27 27 28 28 28 29 29 29 30 30 30 23 13 14 14 21 24 6 28 28 15 31 32 31 32 32 16 33 34 33 34 34 17 18 18 12 35 36 35 36 36 22 37 38 37 38 38 19 39 39 20 40 40 21 41 41 21 42 42 19 20 20 4 25 25 26 27 27 43 44 45 44 45 45 24 29 29 24 30 30 29 30 30 28 46 46 28 47 47 115.7944 119.1644 120.4121 120.4205 110.0076 109.9877 122.0262 118.9887 118.9851 110.0028 113.1886 109.8197 112.0231 107.8154 103.678 110.8838 109.6264 112.1736 108.0711 112.2404 103.4968 120.0019 119.999 119.9992 109.4548 108.0466 112.2745 109.2041 110.253 107.5244 111.9478 111.6545 110.3299 108.7881 108.1156 105.7553 120.0009 124.3305 115.6664 120.0029 123.6777 116.3188 119.9976 119.4966 120.5056 120.0029 119.4858 120.5111 120.0025 120.0009 119.9966 126.0692 109.874 124.0568 120.0067 119.987 120.0063 109.7564 109.3943 109.8391 108.6564 110.6226 108.5406 121.4431 118.5662 119.9907 121.4695 118.5336 119.9969 119.9783 120.0294 119.9922 120.0067 118.8757 121.1176 120.0073 118.8887 121.104 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A79 A80 10 10 22 22 16 16 2 2 -1 -2 179.9827 estimate D2E/DX2|estimate D2E/DX2 180.1302 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 23 23 23 15 15 13 13 13 14 14 14 12 12 12 14 14 14 12 12 13 13 21 9 9 8 8 5 5 6 6 7 7 7 31 31 31 32 32 32 7 7 7 33 33 33 34 34 34 7 7 18 18 7 7 17 17 14 14 39 39 14 14 40 40 17 17 41 41 18 18 42 42 3 3 3 4 4 4 9 9 27 27 9 9 26 26 1 1 24 24 2 2 24 24 11 11 30 30 11 11 29 29 3 3 3 3 3 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 9 9 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 23 23 23 23 23 23 24 24 24 24 24 24 24 24 26 26 26 26 27 27 27 27 28 28 28 28 28 28 28 28 15 15 15 23 23 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 9 21 21 24 24 28 28 28 28 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 21 21 21 21 25 25 25 25 25 25 26 26 26 26 27 27 27 27 29 29 29 29 30 30 30 30 29 29 29 29 30 30 30 30 12 35 36 4 25 15 31 32 15 31 32 16 33 34 16 33 34 17 18 17 18 24 19 20 26 27 29 30 29 30 3 35 36 3 35 36 3 35 36 22 37 38 22 37 38 22 37 38 19 39 19 39 20 40 20 40 21 41 21 41 21 42 21 42 8 20 8 20 8 19 8 19 43 44 45 43 44 45 1 29 1 29 2 30 2 30 28 46 28 46 28 47 28 47 26 46 26 46 27 47 27 47 -150.0003 91.1841 -27.22 0.0039 179.981 90.7737 -143.065 -27.735 -88.5942 37.5671 152.8971 -99.0097 20.2353 134.6232 80.3581 -160.3968 -46.009 -0.6456 179.3512 179.9945 -0.0087 179.9967 89.9932 -90.0034 89.9994 -89.9277 0.0039 179.9417 179.9807 -0.0815 58.4611 176.5569 -65.5133 -68.3563 49.7395 167.6693 178.1959 -63.7083 54.2215 -179.7211 -57.4726 59.8279 60.1034 -177.6481 -60.3477 -53.391 68.8575 -173.8421 179.9832 -0.5823 -0.0136 179.4209 -179.989 0.324 0.0078 -179.6791 0.0105 179.8583 -179.4714 0.3765 0.0011 -179.875 179.7105 -0.1657 -179.9981 -0.0015 0.1556 -179.8478 179.9923 -0.0043 -0.1328 179.8706 -62.5503 178.32 59.282 117.4274 -1.7023 -120.7403 -0.0158 -179.9331 179.9112 -0.0061 -0.0872 179.9256 179.9858 -0.0015 -179.9135 0.0515 0.0062 179.9711 -179.9787 0.0251 0.009 -179.9872 179.9391 -0.025 0.0013 -179.9629 -179.9467 0.0494 -0.0088 179.9873 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 240 282 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= 24753 NPrTT= 125929 LenC2= 18258 LenP2D= 54761. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 350 RedAO= T EigKep= 2.98D-04 NBF= 350 NBsUse= 350 1.00D-06 EigRej= -1.00D+00 NBFU= 350 Using GEDIIS/GDIIS optimizer. local minimum Step number 32 out of a maximum of 240 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00032 0.00237 0.00512 0.00539 0.00705 0.00914 0.01166 0.01295 0.01427 0.01731 0.01867 0.01942 0.02088 0.02108 0.02133 0.02138 0.02149 0.02156 0.02156 0.02157 0.02157 0.02158 0.02165 0.02176 0.02206 0.02283 0.02334 0.02534 0.02637 0.03008 0.04177 0.04462 0.04505 0.04854 0.05376 0.05478 0.05603 0.05732 0.06065 0.06768 0.07137 0.07321 0.07465 0.08216 0.09316 0.09580 0.09966 0.11622 0.13159 0.13742 0.13942 0.15288 0.15781 0.15867 0.15956 0.16001 0.16014 0.16035 0.16076 0.16141 0.16393 0.16601 0.20852 0.21615 0.21982 0.22350 0.23056 0.23268 0.23541 0.23711 0.24205 0.24223 0.24432 0.24654 0.24926 0.25000 0.25005 0.25021 0.25031 0.25719 0.25853 0.26387 0.27279 0.28764 0.30484 0.30926 0.31201 0.32712 0.32829 0.33141 0.33832 0.33941 0.34038 0.34143 0.34195 0.34288 0.34327 0.34380 0.34452 0.34485 0.34619 0.35048 0.35058 0.35180 0.35207 0.35364 0.35608 0.35926 0.37081 0.37568 0.39951 0.41746 0.41781 0.42573 0.42738 0.42986 0.43766 0.44241 0.45323 0.45581 0.46372 0.46398 0.46518 0.46823 0.46977 0.48810 0.50680 0.51876 0.53286 0.56483 0.77384 0.81504 0.84133 0.93459 1.25885 RFO step: Lambda=-2.20950290D-07. 1 2 3 0.00191818 0.00000287 0.00000000 0.00000260 0.00000018 0.00000018 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 A79 A80 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 3.42409 3.43011 2.80715 2.66028 2.36475 2.44420 2.44425 2.79083 2.79148 2.64466 2.47937 2.66993 2.66164 2.25555 2.78937 2.91154 2.08332 2.09470 2.95437 2.08460 2.09173 2.71282 2.72209 2.08494 2.08668 2.77767 2.08920 2.08942 2.64307 2.06446 2.63716 2.06612 2.68954 2.06906 2.69834 2.06854 2.85033 2.70510 2.70864 2.08991 2.07799 2.08109 2.63999 2.64830 2.66988 2.66610 2.06362 2.06430 2.04885 2.03939 2.12752 2.11378 2.00785 2.05541 2.16746 2.05725 2.05847 2.01798 1.90999 1.89215 1.91229 1.86840 1.85576 1.97538 1.88383 1.93378 1.89257 1.91428 1.85966 2.12110 2.10735 2.05471 1.92958 1.83658 1.90590 1.91445 1.95435 1.91938 1.93470 1.92607 1.92171 1.90329 1.92189 1.85451 2.10567 2.10170 2.07511 2.11628 2.10016 2.06640 2.11496 2.10878 2.05942 2.10286 2.10924 2.07108 2.01814 2.19335 2.07170 2.14427 1.92950 2.20932 2.04789 2.20191 2.02535 1.90444 1.91483 1.93688 1.89574 1.88060 1.93043 2.06446 2.06585 2.15248 2.11244 2.03582 2.13399 2.07665 2.07635 2.13019 2.05479 2.13225 2.09614 2.06939 2.12450 2.08928 3.13980 3.09929 -1.84381 2.37360 0.31391 -0.02559 3.10145 1.44495 -2.66933 -0.65222 -1.77182 0.39709 2.41420 -1.97698 0.11764 2.14762 1.23915 -2.94941 -0.91943 0.23741 -2.89650 -2.98253 0.16675 3.02517 3.10074 -0.03952 2.47882 -0.80462 0.00333 -3.13696 -3.13849 0.00440 1.20726 -3.05826 -0.92224 -0.96045 1.05722 -3.08995 -2.96588 -0.94822 1.18781 3.09236 -1.08038 0.96140 1.00274 3.11319 -1.12822 -1.02158 1.08887 3.13064 -3.11318 0.06923 0.02095 -3.07982 3.11312 0.00017 -0.02107 -3.13403 -0.00843 -3.14110 3.09296 -0.03971 0.00846 -3.13048 3.12196 -0.01699 3.13806 -0.00476 -0.01221 3.12815 -3.13822 0.00474 0.00078 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0.00004 0.00002 -0.00005 -0.00002 -0.00003 0.00005 0.00009 -0.00011 0.00004 0.00020 -0.00005 -0.00012 0.00028 -0.00013 -0.00018 0.00003 0.00004 -0.00007 -0.00008 0.00008 0.00001 0.00000 -0.00001 0.00001 0.00003 0.00001 -0.00004 -0.00002 0.00001 0.00002 0.00030 0.00063 0.00006 0.00024 0.00026 -0.00008 0.00011 -0.00008 0.00018 0.00008 0.00077 0.00104 0.00093 0.00060 0.00057 0.00048 -0.00025 -0.00028 -0.00036 -0.00057 -0.00041 0.00032 0.00048 0.00074 -0.00032 -0.00041 -0.00107 -0.00089 0.00014 0.00011 -0.00018 -0.00021 -0.00011 -0.00029 -0.00030 -0.00037 -0.00055 -0.00056 -0.00016 -0.00034 -0.00035 -0.00005 -0.00002 -0.00012 0.00000 0.00004 -0.00006 0.00001 0.00005 -0.00005 -0.00011 -0.00019 -0.00027 -0.00036 0.00012 0.00024 0.00028 0.00040 0.00004 0.00000 0.00012 0.00008 -0.00005 0.00005 -0.00017 -0.00008 0.00011 0.00019 0.00015 0.00024 -0.00010 -0.00019 -0.00019 -0.00028 0.00509 0.00465 0.00499 0.00529 0.00485 0.00518 0.00016 0.00009 0.00002 -0.00005 -0.00002 -0.00022 0.00016 -0.00005 0.00004 -0.00004 0.00011 0.00003 -0.00011 -0.00009 0.00008 0.00010 -0.00010 -0.00002 -0.00007 0.00001 0.00001 -0.00001 -0.00003 -0.00004 0.00017 0.00014 -0.00012 -0.00002 -0.00004 -0.00005 -0.00005 0.00007 0.00009 -0.00002 0.00000 0.00008 0.00001 0.00000 -0.00005 -0.00001 0.00006 -0.00002 0.00013 -0.00004 -0.00002 -0.00001 -0.00002 0.00001 0.00000 -0.00003 -0.00001 0.00000 0.00000 -0.00001 0.00002 0.00000 -0.00008 0.00000 0.00002 -0.00003 0.00000 -0.00005 -0.00001 0.00002 0.00004 -0.00003 0.00000 -0.00004 -0.00001 0.00005 0.00001 0.00000 0.00010 0.00003 -0.00007 0.00004 0.00002 -0.00006 0.00000 -0.00001 0.00000 0.00014 -0.00004 -0.00017 0.00014 -0.00002 -0.00007 0.00011 -0.00003 -0.00010 0.00002 -0.00010 0.00010 -0.00004 0.00009 -0.00006 0.00017 -0.00003 0.00001 -0.00013 0.00002 -0.00003 -0.00021 -0.00005 0.00010 0.00008 0.00005 0.00003 0.00007 0.00008 -0.00014 0.00002 0.00003 -0.00004 -0.00003 -0.00004 0.00007 -0.00001 -0.00011 0.00012 0.00005 -0.00007 0.00001 0.00001 -0.00004 0.00003 0.00013 -0.00006 -0.00008 -0.00011 0.00015 0.00004 -0.00003 0.00000 -0.00005 0.00005 -0.00012 0.00007 0.00000 -0.00006 0.00005 0.00004 0.00004 -0.00008 0.00001 0.00002 -0.00003 0.00003 0.00002 -0.00005 -0.00008 0.00023 0.00027 0.00036 0.00041 0.00068 0.00075 0.00064 0.00090 0.00070 0.00067 0.00093 0.00073 0.00108 0.00116 0.00121 0.00105 0.00113 0.00118 -0.00097 -0.00040 -0.00093 -0.00037 0.00019 0.00076 0.00063 -0.00044 -0.00063 0.00005 0.00012 -0.00003 0.00005 0.00019 0.00017 0.00004 0.00002 0.00000 -0.00012 0.00005 0.00003 -0.00010 -0.00067 -0.00074 -0.00067 -0.00072 -0.00079 -0.00071 -0.00080 -0.00087 -0.00080 0.00037 0.00019 -0.00018 -0.00035 -0.00036 -0.00040 0.00019 0.00015 0.00007 0.00005 0.00025 0.00023 -0.00009 -0.00004 -0.00005 0.00000 -0.00009 0.00003 -0.00006 0.00006 0.00011 -0.00002 0.00006 -0.00007 -0.00091 -0.00090 -0.00096 -0.00084 -0.00082 -0.00089 0.00001 -0.00009 0.00018 0.00008 -0.00006 0.00011 -0.00023 -0.00006 -0.00017 -0.00005 -0.00007 0.00005 0.00019 0.00012 0.00002 -0.00005 0.00010 -0.00001 0.00003 -0.00009 -0.00008 -0.00001 -0.00001 0.00007 0.00005 0.00009 0.00000 -0.00004 -0.00005 -0.00004 -0.00004 -0.00003 0.00011 -0.00006 0.00010 -0.00002 0.00000 -0.00001 -0.00008 0.00002 0.00006 0.00000 0.00011 -0.00003 -0.00002 -0.00002 0.00004 0.00001 -0.00001 -0.00005 -0.00002 -0.00002 -0.00001 -0.00001 -0.00001 0.00000 -0.00003 0.00001 0.00005 -0.00002 -0.00002 -0.00001 -0.00003 -0.00003 0.00000 0.00005 0.00001 -0.00004 0.00001 0.00006 0.00001 0.00000 0.00005 0.00003 -0.00008 0.00011 0.00006 -0.00006 -0.00001 0.00001 0.00000 0.00047 -0.00004 -0.00022 0.00014 -0.00028 -0.00014 0.00021 -0.00011 -0.00013 0.00000 -0.00006 0.00009 0.00001 0.00006 -0.00008 0.00048 -0.00024 -0.00001 -0.00032 0.00002 0.00006 -0.00022 0.00000 0.00009 0.00009 0.00012 -0.00007 0.00006 0.00012 -0.00017 0.00005 -0.00003 -0.00002 0.00002 0.00000 -0.00002 0.00000 -0.00011 0.00011 0.00009 -0.00005 -0.00004 -0.00001 -0.00007 0.00008 0.00022 -0.00018 -0.00004 0.00009 0.00010 -0.00009 0.00025 -0.00013 -0.00023 0.00008 -0.00009 0.00000 -0.00008 0.00002 0.00006 0.00004 0.00003 -0.00007 0.00004 0.00003 -0.00008 0.00000 0.00003 -0.00004 0.00022 0.00086 0.00033 0.00060 0.00067 0.00061 0.00086 0.00056 0.00108 0.00077 0.00145 0.00197 0.00166 0.00167 0.00173 0.00169 0.00080 0.00085 0.00082 -0.00154 -0.00081 -0.00062 0.00011 0.00092 0.00043 0.00021 -0.00150 -0.00151 0.00019 0.00023 -0.00021 -0.00017 0.00008 -0.00013 -0.00026 -0.00035 -0.00055 -0.00069 -0.00011 -0.00031 -0.00045 -0.00072 -0.00076 -0.00079 -0.00071 -0.00075 -0.00078 -0.00078 -0.00082 -0.00085 0.00026 0.00000 -0.00045 -0.00071 -0.00024 -0.00016 0.00046 0.00054 0.00011 0.00005 0.00038 0.00031 -0.00014 0.00000 -0.00021 -0.00008 0.00002 0.00022 0.00009 0.00029 0.00001 -0.00021 -0.00012 -0.00035 0.00418 0.00376 0.00403 0.00445 0.00402 0.00430 0.00017 0.00000 0.00020 0.00003 -0.00009 -0.00011 -0.00008 -0.00010 -0.00013 -0.00009 0.00004 0.00008 0.00008 0.00002 0.00011 0.00005 0.00001 -0.00003 -0.00004 -0.00008 -0.00008 -0.00002 -0.00003 0.00002 3.42414 3.43020 2.80715 2.66024 2.36470 2.44416 2.44422 2.79080 2.79160 2.64459 2.47947 2.66991 2.66164 2.25554 2.78929 2.91155 2.08339 2.09470 2.95448 2.08456 2.09171 2.71279 2.72213 2.08495 2.08666 2.77762 2.08919 2.08940 2.64307 2.06445 2.63716 2.06612 2.68952 2.06907 2.69839 2.06852 2.85031 2.70509 2.70861 2.08988 2.07799 2.08115 2.63999 2.64826 2.66988 2.66616 2.06363 2.06430 2.04890 2.03942 2.12744 2.11389 2.00791 2.05535 2.16745 2.05726 2.05847 2.01845 1.90996 1.89193 1.91244 1.86812 1.85562 1.97559 1.88372 1.93365 1.89257 1.91422 1.85975 2.12112 2.10740 2.05464 1.93006 1.83634 1.90589 1.91412 1.95437 1.91944 1.93448 1.92607 1.92180 1.90337 1.92201 1.85444 2.10572 2.10182 2.07494 2.11633 2.10013 2.06638 2.11498 2.10878 2.05940 2.10285 2.10914 2.07119 2.01823 2.19330 2.07166 2.14426 1.92943 2.20939 2.04810 2.20173 2.02531 1.90453 1.91493 1.93679 1.89599 1.88048 1.93020 2.06455 2.06576 2.15249 2.11237 2.03584 2.13405 2.07669 2.07638 2.13012 2.05484 2.13228 2.09606 2.06940 2.12453 2.08925 3.14002 3.10015 -1.84348 2.37420 0.31458 -0.02498 3.10231 1.44551 -2.66826 -0.65145 -1.77037 0.39905 2.41586 -1.97531 0.11936 2.14932 1.23995 -2.94856 -0.91861 0.23587 -2.89731 -2.98314 0.16686 3.02609 3.10117 -0.03931 2.47731 -0.80614 0.00352 -3.13673 -3.13870 0.00424 1.20734 -3.05839 -0.92250 -0.96080 1.05666 -3.09063 -2.96599 -0.94853 1.18736 3.09164 -1.08113 0.96061 1.00202 3.11244 -1.12900 -1.02237 1.08805 3.12980 -3.11293 0.06923 0.02050 -3.08053 3.11288 0.00001 -0.02061 -3.13348 -0.00831 -3.14105 3.09333 -0.03940 0.00832 -3.13048 3.12174 -0.01706 3.13809 -0.00454 -0.01212 3.12844 -3.13821 0.00453 0.00065 -3.13980 -1.38786 2.81992 0.68167 1.73877 -0.33664 -2.47489 -0.14918 3.02277 3.11982 0.00858 0.10026 -2.99321 3.10163 0.00815 -3.12639 0.01216 -0.01517 3.12337 -3.11270 0.03420 -0.01724 3.12967 -3.13474 0.00983 0.00546 -3.13315 -3.13273 0.00366 0.01025 -3.13654 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000122 0.000023 0.009878 0.001918 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.823500e-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 1 2 3 3 4 5 6 7 7 7 8 8 9 10 11 12 12 12 13 13 13 14 14 15 15 16 16 16 17 17 18 18 19 19 20 20 23 24 24 25 25 25 26 27 28 28 29 30 26 27 15 23 23 11 11 12 13 14 9 21 24 22 28 15 31 32 16 33 34 17 18 35 36 22 37 38 19 39 20 40 21 41 21 42 25 26 27 43 44 45 29 30 29 30 46 47 1.812 1.8151 1.4855 1.4078 1.2514 1.2934 1.2934 1.4768 1.4772 1.3995 1.312 1.4129 1.4085 1.1936 1.4761 1.5407 1.1024 1.1085 1.5634 1.1031 1.1069 1.4356 1.4405 1.1033 1.1042 1.4699 1.1056 1.1057 1.3987 1.0925 1.3955 1.0933 1.4232 1.0949 1.4279 1.0946 1.5083 1.4315 1.4334 1.1059 1.0996 1.1013 1.397 1.4014 1.4128 1.4108 1.092 1.0924 -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 = 0.0001|-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 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 15 12 12 13 9 8 5 5 6 7 7 7 15 15 31 7 7 7 16 16 33 7 7 17 3 3 3 12 12 35 13 13 13 22 22 37 14 14 19 14 14 20 17 17 21 18 18 21 8 8 19 3 3 4 9 9 26 23 23 23 43 43 44 1 1 24 2 2 24 11 11 29 26 26 28 27 27 28 3 7 7 7 8 9 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 23 23 23 24 24 24 25 25 25 25 25 25 26 26 26 27 27 27 28 28 28 29 29 29 30 30 30 23 13 14 14 21 24 6 28 28 15 31 32 31 32 32 16 33 34 33 34 34 17 18 18 12 35 36 35 36 36 22 37 38 37 38 38 19 39 39 20 40 40 21 41 41 21 42 42 19 20 20 4 25 25 26 27 27 43 44 45 44 45 45 24 29 29 24 30 30 29 30 30 28 46 46 28 47 47 117.3905 116.8484 121.8978 121.1105 115.0415 117.7663 124.1864 117.8717 117.9418 115.6218 109.4346 108.4121 109.5664 107.0512 106.3272 113.1809 107.9354 110.7975 108.4362 109.6801 106.5508 121.5303 120.742 117.7263 110.5567 105.2281 109.2001 109.6897 111.9761 109.9723 110.85 110.3559 110.1058 109.0502 110.116 106.2554 120.6458 120.4188 118.895 121.2537 120.3304 118.3962 121.1783 120.8239 117.9959 120.4848 120.8508 118.6643 115.6307 125.6699 118.6994 122.8576 110.5521 126.5844 117.3353 126.1602 116.0442 109.1163 109.7116 110.975 108.6178 107.7507 110.6054 118.2851 118.3645 123.3281 121.0341 116.6437 122.2684 118.9833 118.9659 122.0508 117.731 122.1691 120.0997 118.5676 121.7246 119.7071 -DE/DX = 0.0001|-DE/DX = 0.0|-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 = 0.0|-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 = 0.0001|-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 = -0.0001|-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 = -0.0001|-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 A79 10 22 16 2 -1 179.8971 -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 23 23 23 15 15 13 13 13 14 14 14 12 12 12 14 14 14 12 12 13 13 21 9 9 8 8 5 5 6 6 7 7 7 31 31 31 32 32 32 7 7 7 33 33 33 34 34 34 7 7 18 18 7 7 17 17 14 14 39 39 14 14 40 40 17 17 41 41 18 18 42 42 3 3 3 4 4 4 9 9 27 27 9 9 26 26 1 1 24 24 2 2 24 24 11 11 30 30 11 11 29 3 3 3 3 3 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 9 9 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 23 23 23 23 23 23 24 24 24 24 24 24 24 24 26 26 26 26 27 27 27 27 28 28 28 28 28 28 28 15 15 15 23 23 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 9 21 21 24 24 28 28 28 28 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 21 21 21 21 25 25 25 25 25 25 26 26 26 26 27 27 27 27 29 29 29 29 30 30 30 30 29 29 29 29 30 30 30 12 35 36 4 25 15 31 32 15 31 32 16 33 34 16 33 34 17 18 17 18 24 19 20 26 27 29 30 29 30 3 35 36 3 35 36 3 35 36 22 37 38 22 37 38 22 37 38 19 39 19 39 20 40 20 40 21 41 21 41 21 42 21 42 8 20 8 20 8 19 8 19 43 44 45 43 44 45 1 29 1 29 2 30 2 30 28 46 28 46 28 47 28 47 26 46 26 46 27 47 27 -105.6424 135.997 17.9859 -1.4662 177.6999 82.7895 -152.9416 -37.3695 -101.5176 22.7514 138.3235 -113.2727 6.7402 123.0498 70.9982 -168.989 -52.6794 13.6025 -165.9573 -170.8862 9.554 173.3292 177.6593 -2.2646 142.0256 -46.1015 0.1909 -179.7344 -179.8225 0.2523 69.1707 -175.2256 -52.8405 -55.0297 60.574 -177.0409 -169.9324 -54.3288 68.0563 177.179 -61.901 55.084 57.4526 178.3727 -64.6424 -58.5323 62.3877 179.3727 -178.3723 3.9666 1.2003 -176.4608 178.3688 0.0095 -1.2073 -179.5667 -0.4829 -179.9715 177.2135 -2.2752 0.4847 -179.3634 178.8749 -0.9732 179.7978 -0.2727 -0.6995 179.23 -179.8068 0.2715 0.0446 -179.8772 -79.7581 161.354 38.8256 99.3695 -19.5184 -142.0468 -8.5573 173.1918 178.7411 0.4903 5.7496 -171.4921 177.7146 0.4729 -179.1213 0.702 -0.8718 178.9515 -178.3495 1.9583 -0.9938 179.314 -179.6079 0.565 0.3149 -179.5122 -179.4877 0.2108 0.5894 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 433.1403999999997 AuxInfo=1/0/N:25,16,19,20,17,18,22,13,12,15,29,30,23,21,14,28,26,27,24,1,2,10,8,9,7,11,4,5,6,3/E:(3,4)(5,6)(11,12)(17,18)(20,21)(28,29)/CRV:3.3,4.3,5.3,6.3,7.2,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,22.1,23.2,24.2,27.1,28.1,29.1/rA:47ClClOO1O1O1NN2N2N1NCCC3CCC3C3C3C3C3C2C3C3CC3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;;;;s8;;s5s6;s7;s7;s7;s3s12;s13;s14;s14;s17;s18;s8s19s20;s10s16;s3s4;s9;s23;s1s24;s2s24;s11;s26s28;s27s28;s12;s12;s13;s13;s15;s15;s16;s16;s17;s18;s19;s20;s25;s25;s25;s29;s30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.450542 0.000000 7.135049 8.430388 0.000000 8.640731 9.425956 2.310101 0.000000 5.206455 6.251113 12.025638 13.276658 0.000000 6.251043 5.207232 12.359085 13.490509 2.195150 0.000000 7.885225 7.884455 2.817096 4.381034 12.355029 12.355327 0.000000 3.423856 3.423717 6.007477 7.634099 6.842387 6.842806 5.598685 0.000000 3.009669 3.009862 6.103962 7.451534 6.319057 6.319489 6.141386 1.253409 0.000000 11.648396 9.527783 6.466783 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2.416052 0.000000 3.992685 3.992485 10.151290 11.380768 2.306054 2.306004 10.289718 4.770544 4.195149 13.011423 1.420011 11.088328 11.089560 8.889939 11.320784 11.180160 8.287808 8.287499 6.927880 6.927626 6.135709 12.167782 10.328539 2.789775 9.202077 2.416120 2.416064 0.000000 2.689429 4.516689 9.309286 10.634518 2.727333 3.569674 9.673325 4.273008 3.700491 12.805715 2.437514 10.324852 10.614621 8.288080 10.506950 10.770885 7.510150 7.888913 6.136346 6.594615 5.585473 11.879541 9.530854 2.415976 8.383713 1.394943 2.789730 1.394858 0.000000 4.516569 2.689032 9.777253 10.926141 3.570167 2.728330 9.672487 4.272237 3.700199 12.003051 2.438174 10.612473 10.325405 8.287265 10.890136 10.349403 7.888408 7.509080 6.594082 6.135350 5.584705 11.227978 9.932855 2.415866 8.891264 2.789754 1.394834 1.394895 2.415902 0.000000 7.803986 9.112734 2.756724 4.791119 12.672648 13.020192 2.132659 6.233278 6.844159 6.740463 12.206962 1.094476 3.367515 2.698693 2.180116 4.388720 2.579749 4.058771 3.901143 5.003675 4.940671 5.672588 4.100349 8.154858 4.988891 8.618485 9.169623 10.826906 9.981969 10.461372 0.000000 9.308399 9.936774 3.333961 4.700139 14.060288 14.232936 2.094161 7.411944 7.991069 5.581547 13.502536 1.097885 2.597159 3.348612 2.129316 3.606321 3.851649 4.494642 5.238947 5.728187 6.036190 4.630061 4.419517 9.359176 5.640801 9.981043 10.245537 12.099955 11.359130 11.592090 1.723805 0.000000 9.948140 9.340129 4.330807 5.176721 14.260287 14.094219 2.092395 7.446421 8.009292 3.554011 13.532513 2.566972 1.098990 3.367051 3.397794 2.138519 4.505911 3.887346 5.748408 5.277412 6.067823 2.714029 5.086125 9.381660 6.245794 10.265778 10.008861 12.127912 11.615604 11.389070 3.457092 2.188456 0.000000 9.165216 7.910518 4.793692 5.863832 13.091123 12.757816 2.122460 6.292911 6.926897 3.547740 12.285480 3.323437 1.097299 2.727465 4.308767 2.190097 4.070010 2.659665 5.032495 3.979142 4.996041 2.727514 5.543739 8.236389 6.380764 9.239438 8.709749 10.906157 10.531888 10.070314 3.999435 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4.883873 13.039308 13.078032 2.137392 6.473645 6.838916 3.576097 12.413881 3.275899 1.106898 2.779987 4.332136 2.198853 4.184041 2.730718 5.147935 4.062920 5.125011 2.743476 5.292626 8.218066 6.458599 8.999136 9.058682 10.968680 10.350669 10.400476 3.977037 3.235375 1.771374 0.000000 11.283503 10.174734 2.070000 3.657590 15.485585 15.145674 3.480989 8.162720 9.189929 6.886460 14.679019 2.176364 4.239137 4.435182 1.103305 4.883885 4.473669 5.801947 5.803358 6.876620 6.898846 5.931754 3.237351 10.470423 4.401099 11.514039 11.018354 13.232800 12.846402 12.401400 2.510743 2.434047 3.884844 5.186237 0.000000 10.494005 10.291350 2.122458 2.326408 15.087902 15.007577 2.809965 7.897522 8.753586 5.250476 14.401163 2.206000 3.102629 3.914918 1.104222 3.314876 4.396058 5.050417 5.733211 6.248056 6.560031 4.292425 2.530143 10.106748 4.011549 10.988291 10.866533 12.931419 12.365937 12.260141 3.106320 2.560133 2.816167 4.186417 1.807993 0.000000 7.369924 8.855676 4.654860 3.419830 12.409038 12.779833 2.826742 6.065444 6.362253 3.206366 11.947741 4.104192 2.206556 2.987700 4.457400 1.105558 4.186625 2.741195 4.946420 3.809614 4.816400 2.107988 4.125070 7.739543 5.068124 8.264259 8.842828 10.498560 9.649516 10.157746 4.877503 4.593642 3.100557 2.558316 5.535316 4.053122 0.000000 8.902273 9.955240 3.706041 2.230052 13.893344 14.160133 2.771880 7.204699 7.726024 3.218718 13.379761 3.488458 2.203430 3.528042 3.313950 1.105673 4.537704 3.949461 5.606140 5.144848 5.887900 2.121542 3.191679 9.111382 4.462392 9.732692 10.130132 11.916181 11.126707 11.483902 4.461241 3.906474 2.548977 3.113427 4.313409 2.597772 1.768928 0.000000 8.077430 6.520855 2.576884 4.157355 11.856035 11.436258 2.733077 4.550961 5.697191 7.485247 11.002547 2.630012 4.193771 2.200551 3.137365 4.875060 1.092464 3.461329 2.150899 3.925111 3.437668 6.313116 3.302207 6.879696 3.607714 8.017156 7.336135 9.574389 9.291755 8.705487 2.048480 3.643690 4.732930 4.732267 3.724443 4.003704 4.788054 4.749012 0.000000 6.392322 7.085272 5.415999 5.082642 10.995432 11.152657 2.720346 4.664714 4.855196 4.623565 10.419951 4.174815 2.561321 2.204765 5.185964 2.867042 3.461473 1.093345 3.912798 2.143392 3.431424 3.706685 5.325775 6.232275 6.081129 6.929559 7.192219 8.974160 8.287626 8.508806 4.559628 4.602489 3.616466 2.100785 6.180359 5.214549 2.309670 3.734001 4.382371 0.000000 6.417058 4.326688 4.771441 5.897403 9.578546 9.065594 4.643225 2.566832 3.870787 8.999855 8.679256 4.995619 5.948041 3.460598 5.578719 6.432654 2.173570 3.914246 1.094900 3.435767 2.165041 7.841850 5.051384 4.783564 4.704453 5.997236 5.074982 7.295003 7.150990 6.389375 4.371677 5.949106 6.739730 6.188901 6.189487 6.346841 5.946819 6.479855 2.487905 5.007187 0.000000 4.127712 5.167953 6.708293 6.546657 8.518795 8.734256 4.636566 2.783138 2.516995 6.820576 7.957365 5.946972 4.945233 3.467935 6.917370 5.082719 3.928046 2.170804 3.439457 1.094623 2.176368 5.956043 6.515781 3.830295 6.741484 4.473492 4.897615 6.518319 5.817811 6.150189 5.966993 6.578940 6.015917 4.537722 7.889809 7.149236 4.217899 5.763092 5.019385 2.476962 4.329183 0.000000 7.721591 7.845275 2.816297 3.047733 11.906728 11.911546 4.471940 5.293278 6.271297 7.766042 11.280598 4.652042 5.485115 3.992829 4.171511 5.232260 3.333839 4.775556 3.652076 5.002123 4.512983 6.613899 2.142598 7.339491 1.105934 8.095332 8.096256 9.898101 9.344739 9.354424 4.651117 5.741841 6.112229 6.258095 4.883141 4.524733 4.894047 4.673578 3.117376 5.562302 3.741244 5.888225 0.000000 8.795217 9.573590 3.320865 2.647891 13.206518 13.395816 5.403835 6.914229 7.766588 7.741663 12.688465 5.498417 6.115273 5.261585 4.591434 5.510436 4.910194 6.001789 5.382979 6.393232 6.123256 6.696548 2.145478 8.828583 1.099622 9.418930 9.691931 11.331685 10.656341 10.912051 5.752225 6.484804 6.592601 7.023871 5.228733 4.600525 5.296653 4.687548 4.636721 6.580497 5.531399 7.187694 1.791299 0.000000 9.482388 9.167863 2.535227 3.272671 13.498046 13.379668 5.245607 6.870479 7.940158 8.543543 12.827332 4.932040 6.274384 5.136413 3.993841 6.108617 4.437720 6.185384 4.991946 6.591356 6.075226 7.430319 2.162650 8.973306 1.101267 9.788778 9.607159 11.472974 11.003273 10.849470 4.905330 5.926060 6.634862 7.199867 4.354102 4.387015 6.047955 5.330649 3.805771 6.926371 4.916309 7.543821 1.782839 1.809508 0.000000 2.917281 5.735795 12.033141 11.854094 2.432834 3.982081 10.874833 5.685284 4.607806 12.760502 2.698088 12.004437 11.363353 9.534683 12.744184 11.216733 9.280420 8.531506 8.044239 7.176640 6.862050 12.014286 11.605751 3.484352 11.067752 2.183729 3.922738 2.176265 1.092023 3.452771 11.765421 12.803410 12.453765 11.024986 13.657557 13.079613 10.177933 11.693210 10.168656 8.937751 8.083166 6.495868 10.011938 11.211306 11.691583 0.000000 5.715743 2.874959 11.591216 12.253230 3.972939 2.424696 10.568296 5.125124 4.707605 13.823797 2.688951 11.327488 11.440685 9.205808 12.250958 11.839772 8.547358 8.601572 7.207966 7.277817 6.444765 12.903191 11.653232 3.478193 11.135009 3.903984 2.183404 2.170545 3.450658 1.092380 10.722997 12.054679 12.402738 11.109320 12.921576 12.909870 11.016692 12.290243 9.219240 9.298008 6.879633 7.014945 10.037189 11.645069 11.446303 4.340241 0.000000 0.2656403 0.0464409 0.0438007 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= 322 322 322 322 322 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 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= 24753 NPrTT= 125929 LenC2= 17660 LenP2D= 52888. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 350 RedAO= T EigKep= 3.83D-04 NBF= 350 NBsUse= 350 1.00D-06 EigRej= -1.00D+00 NBFU= 350 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= 320 320 321 321 321 MxSgAt= 47 MxSgA2= 47. 1 Closed 1 0 1 -2226.35612236084 -2226.42416293551 -0.068040574677 -2223.87739891582 2.546764019691 -2226.69581838592 -2.818419470097 -2226.75480002803 -0.058981642114 -2226.74197619119 0.012823836843 -2226.93372894229 -0.191752751103 -2226.94712966244 -0.013400720147 -2226.94821547005 -0.001085807611 -2226.94905374200 -0.000838271943 -2226.94925549557 -0.000201753578 -2226.94926864352 -0.000013147945 -2226.94969667364 -0.000428030124 -2226.94957765097 0.000119022674 -2226.94972332401 -0.000145673041 -2226.94972580081 -0.000002476801 -2226.94972650064 -0.000000699833 -2226.94972770041 -0.000001199771 -2226.94972795092 -0.000000250502 -2226.94972796074 -0.000000009824 -2226.94972796134 -0.000000000605 -2226.94972796139 -0.000000000050 -2226.94972796147 -0.000000000075 -2226.94972796 23 2.220679830185e+03 -1.134424129848e+04 3.841834580903e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 390344 IEndB= 390344 NGot= 402653184 MDV= 402402331 LenX= 402402331 LenY= 402279390 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. -1.51634277e+00 -1.40716946e+00 1.28695254e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 17 17 8 8 8 8 7 7 7 7 7 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 -0.019036886 -0.031315283 0.010236293 -0.021180080 0.030126030 -0.008315314 0.012340780 -0.001678148 0.004437286 -0.040671445 0.006257495 -0.015741052 0.018851281 -0.045709758 0.013376175 0.015391788 0.046576930 -0.014529605 0.009936765 0.005394438 0.014670656 -0.003821172 0.010622940 0.035552213 0.012031198 -0.011058345 -0.037843001 -0.039472187 0.059916540 -0.017337926 0.005147680 0.000274094 -0.000131963 -0.006509033 0.002155577 -0.000651628 -0.006924672 -0.003330650 0.010800674 -0.037479827 -0.001604249 0.001426718 -0.028031192 -0.007199344 0.022680545 -0.006892300 0.012205685 -0.014543873 0.020020070 -0.013812781 0.008389200 0.013146489 0.015040062 -0.004801143 -0.001383342 -0.007388663 0.004944297 0.001645222 0.008577185 -0.000731459 -0.026495123 0.004148453 0.009642163 0.039161017 -0.057578262 0.014662342 0.039766355 -0.009285951 -0.011642879 0.007406372 -0.001866278 -0.006692512 0.000960143 -0.001622376 -0.007093398 0.025035179 0.019575480 -0.008772864 0.026287813 -0.018904864 0.002822366 -0.031360286 -0.000928113 0.000923408 0.002906733 -0.016639710 0.004120038 0.001958580 0.016177569 -0.005830954 0.007613331 -0.001953354 0.002063799 -0.006354978 0.002760147 0.000203181 -0.004106457 -0.003532970 0.001848717 0.006386682 0.005085985 -0.000843572 -0.006123593 -0.007511323 0.000749147 -0.001758485 0.001622416 -0.006969900 0.006901248 0.001328611 -0.001333156 -0.003611791 -0.005624421 -0.002249940 -0.006023246 -0.001727691 -0.001827809 -0.005963505 0.002774395 -0.000706982 0.004043626 -0.003659078 0.001233003 0.003821867 0.003896842 -0.001207820 0.007159479 0.002170934 0.004277588 -0.000884920 -0.000386919 -0.004107022 0.006202140 -0.002803883 0.004663239 0.005058225 -0.001111979 0.000488876 0.004904455 0.001546585 -0.000306154 0.059916540 0.016015582 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -2227.02101207738 -2227.02105050954 -0.000038432164 -2227.02104861168 0.000001897863 -2227.02105189236 -0.000003280675 -2227.02136543070 -0.000313538341 -2227.02137088042 -0.000005449724 -2227.02135295990 0.000017920521 -2227.02137096492 -0.000018005025 -2227.02137236476 -0.000001399838 -2227.02137237683 -0.000000012066 -2227.02137237742 -0.000000000590 -2227.02137237792 -0.000000000506 -2227.02137237789 0.000000000035 -2227.02137238 13 2.218404249970e+03 -1.115761434253e+04 3.750489204123e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 390344 IEndB= 390344 NGot= 402653184 MDV= 402402331 LenX= 402402331 LenY= 402279390 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. (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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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 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 46 H 1S 2S 47 H 1S 2S 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 350 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 N 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 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0.49996 0.23562 0.50380 0.24218 0.50362 0.24411 0.50100 0.18516 0.50092 0.18634 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 Cl Cl O O O O N N N N N 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 -0.002082 0.002442 -0.259962 -0.261424 -0.208036 -0.208437 -0.154057 -0.051460 -0.110251 -0.009473 0.016477 -0.443384 -0.415331 0.469673 -0.275386 -0.447104 -0.350196 -0.324355 -0.368727 -0.300916 0.127033 -0.154098 0.325603 0.475605 -0.747699 -0.257888 -0.193201 0.439116 -0.406453 -0.398216 0.254103 0.238872 0.238719 0.246886 0.235851 0.239726 0.275758 0.317578 0.259597 0.242919 0.262071 0.282807 0.264422 0.254025 0.252274 0.313845 0.312737 0.00000 -3.83167731e+00 -1.51821555e+00 1.79718985e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -9.7392 -3.8589 4.5680 11.4284 -249.8792 -186.8400 -195.8881 16.5936 -32.2469 8.6440 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-0.000023483 0.000004990 0.000006143 0.000003282 0.000004026 0.000009557 0.000004500 -0.000013415 -0.000004946 0.000009614 -0.000005676 -0.000005330 0.000009141 0.000002199 0.000003206 0.000006147 -0.000000984 -0.000002143 433.1403999999997 AuxInfo=1/0/N:25,16,19,20,17,18,22,13,12,15,29,30,23,21,14,28,26,27,24,1,2,10,8,9,7,11,4,5,6,3/E:(3,4)(5,6)(11,12)(17,18)(20,21)(28,29)/CRV:3.3,4.3,5.3,6.3,7.2,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,22.1,23.2,24.2,27.1,28.1,29.1/rA:47ClClOO1O1O1NN2N2N1NCCC3CCC3C3C3C3C3C2C3C3CC3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;;;;s8;;s5s6;s7;s7;s7;s3s12;s13;s14;s14;s17;s18;s8s19s20;s10s16;s3s4;s9;s23;s1s24;s2s24;s11;s26s28;s27s28;s12;s12;s13;s13;s15;s15;s16;s16;s17;s18;s19;s20;s25;s25;s25;s29;s30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2066 CBGUSER 000078916 EM64L-G09RevD.01 12-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 135 C1[X(C19H17Cl2N5O4)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 433.1403999999997 0 1 AuxInfo=1/0/N:25,16,19,20,17,18,22,13,12,15,29,30,23,21,14,28,26,27,24,1,2,10,8,9,7,11,4,5,6,3/E:(3,4)(5,6)(11,12)(17,18)(20,21)(28,29)/CRV:3.3,4.3,5.3,6.3,7.2,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,22.1,23.2,24.2,27.1,28.1,29.1/rA:47ClClOO1O1O1NN2N2N1NCCC3CCC3C3C3C3C3C2C3C3CC3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;;;;s8;;s5s6;s7;s7;s7;s3s12;s13;s14;s14;s17;s18;s8s19s20;s10s16;s3s4;s9;s23;s1s24;s2s24;s11;s26s28;s27s28;s12;s12;s13;s13;s15;s15;s16;s16;s17;s18;s19;s20;s25;s25;s25;s29;s30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-22036.inp" -scrdir="/scratch/" chk=000078916-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 000078916 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 35 35 16 16 16 16 14 14 14 14 14 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 34.9688527 34.9688527 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 3 0 0 0 0 2 2 2 2 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000262 0.000058 0.103763 0.025184 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.581850e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2961.6994299078 350 812 350 116 116 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 0 433.1403999999997 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15.516482 4.926117 9.081564 9.225375 0.000000 5.249674 5.225788 13.167727 13.420813 1.293413 1.293444 12.090863 6.533990 5.715882 14.649416 0.000000 9.639809 8.587017 2.487516 3.694380 13.843689 13.537950 1.476843 6.555208 7.462025 5.815843 13.044252 0.000000 8.758523 8.951663 4.140873 3.857531 13.411481 13.445866 1.477189 6.581165 7.096193 3.523872 12.778075 2.516683 0.000000 7.149904 6.643268 3.527717 3.999999 11.440918 11.296837 1.399491 4.276237 5.036634 5.689657 10.707545 2.514734 2.505391 0.000000 10.294404 9.563258 1.485477 2.783165 14.645085 14.418364 2.553972 7.354561 8.316270 6.053122 13.887530 1.540718 3.332379 3.508579 0.000000 8.438999 9.539724 4.377930 3.216304 13.411838 13.690132 2.538580 6.856974 7.255475 2.663268 12.903912 3.593514 1.563384 3.210594 3.871513 0.000000 7.123827 5.901114 3.279356 4.324127 11.037441 10.718363 2.474001 3.703041 4.754251 7.038418 10.221616 2.945392 3.826368 1.435561 3.709915 4.458535 0.000000 6.072716 6.266923 4.836416 4.823898 10.522154 10.552133 2.468705 3.779473 4.193787 5.473311 9.872607 3.823724 2.906674 1.440469 4.826682 3.322574 2.461695 0.000000 6.096785 4.638079 4.438289 5.326307 9.715930 9.360787 3.746601 2.400310 3.575485 7.972378 8.877635 4.336536 4.965077 2.462517 5.064712 5.452994 1.398653 2.819705 0.000000 4.839258 5.100524 5.684116 5.739582 9.133953 9.176068 3.746018 2.527425 2.801373 6.637409 8.480565 4.974595 4.301047 2.471510 5.929875 4.576599 2.833586 1.395527 2.452827 0.000000 4.832697 4.107655 5.538216 5.978323 8.646286 8.473858 4.266538 1.412867 2.299319 7.824780 7.880614 5.203074 5.182211 2.867290 6.050706 5.527917 2.458244 2.451163 1.423245 1.427900 0.000000 9.199130 10.700844 5.696400 4.329636 14.260186 14.663554 3.817749 8.050046 8.292098 1.193588 13.827233 4.772427 2.498105 4.556295 5.023821 1.469879 5.875377 4.442578 6.830440 5.651269 6.761601 0.000000 9.091566 9.247843 1.407760 1.251371 13.605558 13.621823 3.535533 6.657944 7.578967 6.407809 12.974955 3.430274 4.293955 3.782563 2.472357 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4.073350 4.066786 11.729247 11.975526 2.374185 2.375079 10.619497 5.075677 4.240884 13.238478 1.476071 11.584827 11.312030 9.235751 12.427963 11.444601 8.770208 8.405601 7.438263 7.012441 6.411517 12.392338 11.541188 2.841528 10.998686 2.405130 2.417723 0.000000 2.764054 4.644473 11.270012 11.257218 2.766881 3.648613 10.109038 4.760503 3.731891 12.328631 2.489162 11.184321 10.682687 8.745365 11.967444 10.651487 8.420251 7.804217 7.149143 6.421359 5.998514 11.526248 10.938912 2.489638 10.422701 1.397020 2.830965 1.412839 0.000000 4.623703 2.745934 10.998487 11.493363 3.645982 2.766924 9.919471 4.379830 3.799805 12.963171 2.487231 10.771722 10.727391 8.539527 11.666617 11.026087 7.962503 7.845773 6.617848 6.483780 5.725745 12.058770 10.962644 2.482604 10.457686 2.811897 1.401418 1.410839 2.470252 0.000000 9.583452 7.918130 2.696249 4.387787 13.469657 13.001076 2.116583 6.163980 7.177957 6.830108 12.596383 1.102448 3.400355 2.624310 2.174143 4.528600 2.567682 3.999270 3.870303 4.936331 4.903816 5.768039 3.836371 8.432070 4.752917 9.584548 8.866989 11.160248 10.883756 10.249142 0.000000 10.444292 9.288127 3.414623 4.464151 14.626147 14.285966 2.108050 7.404246 8.248712 5.713361 13.814280 1.108467 2.619244 3.312281 2.145711 3.896899 3.909549 4.451914 5.266916 5.680744 6.042434 4.813640 4.365334 9.580185 5.640152 10.639343 10.133773 12.360681 11.978741 11.525376 1.769511 0.000000 9.861252 9.840725 4.303666 4.146352 14.479076 14.455802 2.098229 7.579565 8.145801 3.541489 13.820699 2.502132 1.103121 3.384893 3.172811 2.179875 4.572060 3.961547 5.819308 5.355728 6.171031 2.714127 4.622041 9.544623 6.017118 10.382738 10.346731 12.355554 11.759099 11.726204 3.498005 2.189264 0.000000 8.489781 8.689252 5.118636 4.883872 13.039308 13.078033 2.137392 6.473645 6.838916 3.576097 12.413882 3.275899 1.106897 2.779987 4.332136 2.198853 4.184041 2.730718 5.147936 4.062920 5.125011 2.743476 5.292626 8.218067 6.458599 8.999136 9.058683 10.968680 10.350669 10.400477 3.977037 3.235375 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4.559628 4.602489 3.616466 2.100785 6.180359 5.214549 2.309669 3.734001 4.382371 0.000000 6.417058 4.326688 4.771442 5.897404 9.578546 9.065594 4.643225 2.566832 3.870787 8.999855 8.679256 4.995619 5.948041 3.460598 5.578719 6.432654 2.173570 3.914246 1.094899 3.435767 2.165040 7.841850 5.051384 4.783564 4.704453 5.997235 5.074982 7.295002 7.150990 6.389375 4.371677 5.949106 6.739730 6.188901 6.189487 6.346842 5.946818 6.479855 2.487905 5.007186 0.000000 4.127711 5.167953 6.708294 6.546658 8.518795 8.734255 4.636567 2.783139 2.516994 6.820576 7.957365 5.946973 4.945233 3.467936 6.917370 5.082720 3.928046 2.170804 3.439458 1.094623 2.176368 5.956044 6.515782 3.830295 6.741485 4.473491 4.897616 6.518319 5.817810 6.150189 5.966993 6.578940 6.015918 4.537723 7.889809 7.149237 4.217899 5.763092 5.019386 2.476963 4.329183 0.000000 7.721591 7.845275 2.816297 3.047733 11.906729 11.911547 4.471940 5.293278 6.271297 7.766042 11.280599 4.652041 5.485116 3.992830 4.171510 5.232260 3.333839 4.775557 3.652076 5.002124 4.512984 6.613900 2.142597 7.339492 1.105933 8.095333 8.096256 9.898101 9.344739 9.354425 4.651117 5.741841 6.112229 6.258095 4.883141 4.524733 4.894047 4.673579 3.117377 5.562302 3.741244 5.888226 0.000000 8.795216 9.573590 3.320865 2.647891 13.206517 13.395816 5.403834 6.914229 7.766587 7.741663 12.688465 5.498417 6.115273 5.261585 4.591434 5.510436 4.910194 6.001789 5.382979 6.393232 6.123255 6.696548 2.145477 8.828583 1.099622 9.418930 9.691930 11.331684 10.656340 10.912051 5.752225 6.484803 6.592601 7.023870 5.228733 4.600525 5.296652 4.687548 4.636721 6.580497 5.531399 7.187694 1.791299 0.000000 9.482387 9.167863 2.535227 3.272671 13.498046 13.379668 5.245606 6.870478 7.940158 8.543543 12.827332 4.932039 6.274384 5.136413 3.993841 6.108617 4.437720 6.185383 4.991946 6.591356 6.075226 7.430320 2.162649 8.973306 1.101267 9.788778 9.607159 11.472974 11.003272 10.849470 4.905329 5.926060 6.634862 7.199866 4.354101 4.387015 6.047955 5.330649 3.805771 6.926371 4.916309 7.543821 1.782838 1.809508 0.000000 2.917282 5.735795 12.033142 11.854095 2.432834 3.982080 10.874834 5.685284 4.607806 12.760502 2.698088 12.004437 11.363353 9.534684 12.744184 11.216734 9.280420 8.531506 8.044239 7.176640 6.862050 12.014286 11.605751 3.484351 11.067752 2.183729 3.922737 2.176265 1.092023 3.452770 11.765421 12.803410 12.453765 11.024987 13.657557 13.079614 10.177933 11.693210 10.168656 8.937752 8.083166 6.495868 10.011938 11.211306 11.691583 0.000000 5.715743 2.874959 11.591217 12.253230 3.972939 2.424696 10.568296 5.125124 4.707605 13.823797 2.688951 11.327489 11.440685 9.205808 12.250958 11.839772 8.547358 8.601572 7.207966 7.277818 6.444765 12.903191 11.653232 3.478193 11.135009 3.903984 2.183404 2.170545 3.450658 1.092380 10.722997 12.054679 12.402738 11.109320 12.921576 12.909870 11.016691 12.290243 9.219240 9.298008 6.879633 7.014945 10.037189 11.645069 11.446302 4.340241 0.000000 C19H17Cl2N5O4 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 0 433.1403999999997 AuxInfo=1/0/N:25,16,19,20,17,18,22,13,12,15,29,30,23,21,14,28,26,27,24,1,2,10,8,9,7,11,4,5,6,3/E:(3,4)(5,6)(11,12)(17,18)(20,21)(28,29)/CRV:3.3,4.3,5.3,6.3,7.2,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,22.1,23.2,24.2,27.1,28.1,29.1/rA:47ClClOO1O1O1NN2N2N1NCCC3CCC3C3C3C3C3C2C3C3CC3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;;;;s8;;s5s6;s7;s7;s7;s3s12;s13;s14;s14;s17;s18;s8s19s20;s10s16;s3s4;s9;s23;s1s24;s2s24;s11;s26s28;s27s28;s12;s12;s13;s13;s15;s15;s16;s16;s17;s18;s19;s20;s25;s25;s25;s29;s30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2656403 0.0464409 0.0438007 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= 24753 NPrTT= 125929 LenC2= 17660 LenP2D= 52888. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 350 RedAO= T EigKep= 3.83D-04 NBF= 350 NBsUse= 350 1.00D-06 EigRej= -1.00D+00 NBFU= 350 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= 320 321 321 321 321 MxSgAt= 47 MxSgA2= 47. 1 Closed 1 0 1 -2226.45377719839 -2226.63648088403 -0.182703685638 -2226.56103052670 0.075450357330 -2224.16438092451 2.396649602188 -2224.16465794862 -0.000277024107 -2220.95521698128 3.209440967337 -2221.25926344136 -0.304046460079 -2185.53659140623 35.722672035132 -2224.26490137498 -38.728309968750 -2226.11022011153 -1.845318736549 -2226.88753058115 -0.777310469626 -2226.79906858580 0.088461995352 -2226.30673480410 0.492333781701 -2226.96593160100 -0.659196796899 -2227.01873922234 -0.052807621343 -2227.02011598433 -0.001376761984 -2227.02081097194 -0.000694987614 -2227.02120787140 -0.000396899456 -2227.02128572546 -0.000077854065 -2227.02131388624 -0.000028160775 -2227.02131783337 -0.000003947132 -2227.02132003862 -0.000002205245 -2227.02132043760 -0.000000398984 -2227.02132050291 -0.000000065314 -2227.02132051154 -0.000000008621 -2227.02132051308 -0.000000001542 -2227.02132051333 -0.000000000256 -2227.02132051334 -0.000000000011 -2227.02132051 28 2.218404326291e+03 -1.115761432452e+04 3.750489247813e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 390916 IEndB= 390916 NGot= 402653184 MDV= 402401759 LenX= 402401759 LenY= 402278818 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= 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= 402652360 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= 590000000 NMat= 144 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= 144 NMatS0= 144 NMatT0= 0 NMatD0= 144 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 144 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 141 vectors produced by pass 0 Test12= 2.71D-14 1.00D-09 XBig12= 5.35D+03 5.02D+01. AX will form 141 AO Fock derivatives at one time. 141 vectors produced by pass 1 Test12= 2.71D-14 1.00D-09 XBig12= 8.06D+02 6.99D+00. 141 vectors produced by pass 2 Test12= 2.71D-14 1.00D-09 XBig12= 3.97D+00 2.43D-01. 141 vectors produced by pass 3 Test12= 2.71D-14 1.00D-09 XBig12= 6.88D-03 1.19D-02. 118 vectors produced by pass 4 Test12= 2.71D-14 1.00D-09 XBig12= 2.74D-06 1.75D-04. 28 vectors produced by pass 5 Test12= 2.71D-14 1.00D-09 XBig12= 4.32D-10 4.03D-06. 3 vectors produced by pass 6 Test12= 2.71D-14 1.00D-09 XBig12= 1.02D-13 6.61D-08. 1 vectors produced by pass 7 Test12= 2.71D-14 1.00D-09 XBig12= 3.58D-16 1.34D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-14 Solved reduced A of dimension 714 with 144 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 397.20 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 739.408 -0.080 272.114 -55.266 21.813 180.067 1613.636 -31.753 613.108 -168.342 85.642 321.680 (Enter /mnt/data/applications/G09/g09/l716.exe) PT10557.700S 2017-06-12T14:56:20.000+02:00 -100.72142 -100.72113 -18.83820 -18.80012 -18.80006 -18.79369 -14.21174 -14.07405 -14.06670 -14.05859 -14.02746 -10.06371 -9.99909 -9.99661 -9.99373 -9.99312 -9.98800 -9.98691 -9.98406 -9.98393 -9.96280 -9.95997 -9.95482 -9.95094 -9.95046 -9.93893 -9.93843 -9.93731 -9.93431 -9.93126 -9.20030 -9.19993 -7.02655 -7.02606 -7.01238 -7.01203 -7.01142 -7.01117 -1.10878 -1.03894 -0.96599 -0.96388 -0.95369 -0.91701 -0.85449 -0.85009 -0.81135 -0.81025 -0.78988 -0.76467 -0.76124 -0.74043 -0.72074 -0.71086 -0.70301 -0.69661 -0.67882 -0.64328 -0.63622 -0.59928 -0.58325 -0.57692 -0.55398 -0.54298 -0.53578 -0.52099 -0.50529 -0.49714 -0.49079 -0.48206 -0.47348 -0.47135 -0.46965 -0.45986 -0.45578 -0.43926 -0.43532 -0.42991 -0.42799 -0.42505 -0.42418 -0.41486 -0.41230 -0.40814 -0.40702 -0.40332 -0.39666 -0.39052 -0.38294 -0.38010 -0.37730 -0.36656 -0.36153 -0.35770 -0.35173 -0.34327 -0.33445 -0.33179 -0.32558 -0.31371 -0.30777 -0.30168 -0.29974 -0.29618 -0.29084 -0.28471 -0.27792 -0.26835 -0.26253 -0.26111 -0.25771 -0.25587 -0.24339 -0.23897 -0.20860 -0.19527 -0.14770 -0.12251 -0.07816 -0.07432 -0.06805 -0.05365 -0.04974 -0.03196 -0.02591 -0.02084 -0.00803 0.01457 0.04311 0.04749 0.05516 0.06344 0.06677 0.06846 0.07550 0.07555 0.08328 0.08864 0.09412 0.10498 0.10769 0.11336 0.12284 0.12427 0.12727 0.12927 0.13320 0.13945 0.14164 0.14505 0.14959 0.15165 0.16154 0.16503 0.17046 0.17430 0.17710 0.18440 0.18678 0.18953 0.19374 0.20291 0.21182 0.21749 0.22276 0.23334 0.23887 0.24211 0.24589 0.25248 0.25625 0.26123 0.26619 0.27005 0.27695 0.28118 0.28588 0.28650 0.29793 0.30044 0.30522 0.30701 0.31037 0.31169 0.31288 0.32277 0.32521 0.33044 0.33473 0.34222 0.34545 0.34782 0.35562 0.35760 0.36412 0.36526 0.36723 0.37127 0.37277 0.37915 0.38264 0.38731 0.39349 0.39410 0.40072 0.40722 0.40883 0.41521 0.42591 0.42814 0.43389 0.43703 0.44801 0.45738 0.46082 0.46311 0.47389 0.48128 0.48986 0.50592 0.50956 0.51108 0.51618 0.52531 0.52934 0.53705 0.54837 0.56195 0.56687 0.57361 0.58276 0.58815 0.59358 0.59993 0.60625 0.61753 0.62213 0.63495 0.64014 0.64979 0.65297 0.66301 0.66763 0.67260 0.68186 0.68976 0.70137 0.71070 0.72304 0.72310 0.72946 0.73593 0.75684 0.76635 0.76811 0.79059 0.79499 0.81748 0.82144 0.82381 0.84884 0.85216 0.86867 0.87512 0.88706 0.89105 0.90002 0.90380 0.90952 0.92112 0.93190 0.94054 0.96086 0.96472 0.96798 0.98274 0.99851 1.01551 1.02391 1.04030 1.04661 1.05350 1.06194 1.06576 1.07064 1.07496 1.08636 1.09370 1.12190 1.13215 1.13712 1.15707 1.16982 1.22683 1.24406 1.25800 1.26562 1.29169 1.30291 1.33477 1.34308 1.36938 1.37370 1.43060 1.44739 1.47439 1.49974 1.54749 1.56460 1.63277 1.68441 1.75031 5.86469 5.86693 5.89014 5.90143 5.90542 5.92522 8.78450 8.84815 22.21416 22.26776 22.34068 22.43411 22.45094 22.51757 22.52944 22.53293 22.54518 22.54662 22.57909 22.58810 22.59907 22.61816 22.64663 22.66155 22.70475 22.74203 22.75158 31.34111 31.45245 31.47086 31.52288 31.55765 41.44826 41.46613 41.49886 41.55765 217.68241 217.75973 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 Cl Cl O O O O N N N N N 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 -0.002010 0.002482 -0.259995 -0.261434 -0.208040 -0.208443 -0.154141 -0.051455 -0.110264 -0.009466 0.016497 -0.443221 -0.415121 0.469563 -0.275453 -0.447106 -0.349991 -0.324436 -0.368748 -0.300875 0.126949 -0.154095 0.325637 0.475644 -0.747694 -0.257958 -0.193278 0.439045 -0.406384 -0.398186 0.254083 0.238851 0.238698 0.246836 0.235888 0.239721 0.275749 0.317553 0.259498 0.242923 0.262076 0.282802 0.264415 0.254042 0.252280 0.313835 0.312726 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 Cl Cl O O O O N N N N N C C C C C C C C C C C C C C C C C C C -0.002010 0.002482 -0.259995 -0.261434 -0.208040 -0.208443 -0.154141 -0.051455 -0.110264 -0.009466 0.016497 0.049713 0.070412 0.469563 0.200156 0.146195 -0.090492 -0.081513 -0.106672 -0.018072 0.126949 -0.154095 0.325637 0.475644 0.023043 -0.257958 -0.193278 0.439045 -0.092550 -0.085459 0.00000 3.91092119e+00 -2.20242588e+00 -2.71070948e-01 7.39407965e+02 -7.97940228e-02 2.72113993e+02 -5.52663832e+01 2.18125876e+01 1.80067122e+02 -6.9345 -3.8584 0.0013 0.0019 0.0022 3.0417 10.5355 15.6727 22.4899 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 10.2191 15.5354 22.4427 26.9236 36.7263 46.4693 54.7004 59.9314 69.9790 74.6130 80.0048 89.7987 100.2920 110.4672 120.3903 139.4640 153.7448 159.0100 166.8036 183.7286 207.4701 211.0761 218.2092 232.2867 273.8081 299.1010 313.8160 339.1749 348.5459 352.9532 359.1616 376.9694 386.5976 403.0742 412.9763 431.1331 457.6991 466.3666 481.6412 507.3464 513.4602 525.6323 534.9867 548.5002 565.4887 577.7849 597.0402 603.0905 629.0334 677.7647 696.3497 710.3430 733.7730 745.1361 752.8496 758.5637 777.0398 790.4823 815.7903 842.0521 853.4170 872.8037 875.2906 890.8141 909.5039 919.8752 947.9653 973.0553 981.4062 984.7326 988.4486 1001.2276 1009.8492 1020.1757 1040.9574 1044.7335 1049.4684 1103.8858 1114.5901 1125.6654 1146.0338 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