Gaussian 09 GINC-KIMIK2073 CBGUSER 000081862 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 420.5918999999997 0 1 AuxInfo=1/0/N:28,16,19,24,11,15,18,9,13,12,26,23,14,10,27,25,22,17,21,20,3,2,1,7,8,6,5,4/CRV:1.3,4.3,6.3,7.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,24.2,25.2,27.1/rA:48ClClClOO1NN2N2CC3CC3CC3C3CC3C3CC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s6;s6;s6;s10;s4s9;s12;s10;s11;s7s14;s15s17;s14;s4s5;s8;s1s21;s21;s20;s2s23;s22;s3s25s26;s24;s9;s9;s11;s11;s12;s13;s13;s15;s16;s16;s16;s18;s19;s19;s19;s23;s24;s26;s28;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-21062.inp" -scrdir="/scratch/" chk=000081862.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 000081862 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 35 35 35 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 34.9688527 15.9949146 15.9949146 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 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 3 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 1 2 3 4 4 5 6 6 6 7 7 8 9 9 9 10 10 11 11 11 12 12 13 13 14 14 15 15 16 16 16 17 18 19 19 19 20 21 21 22 23 23 24 24 25 26 26 28 28 22 25 27 13 20 20 9 10 11 8 17 21 13 29 30 12 15 16 31 32 14 33 34 35 17 19 18 36 37 38 39 18 40 41 42 43 24 22 23 26 25 44 28 45 27 27 46 47 48 1.7266 1.7288 1.7289 1.422 1.3643 1.2208 1.4494 1.4104 1.4493 1.2529 1.4003 1.4053 1.5193 1.0943 1.0988 1.3949 1.3948 1.5165 1.0958 1.0973 1.395 1.0844 1.096 1.0963 1.395 1.4938 1.395 1.0837 1.0949 1.0933 1.0957 1.395 1.0871 1.0954 1.0953 1.0948 1.4775 1.3929 1.3931 1.395 1.3949 1.088 1.336 1.0843 1.3949 1.3949 1.0881 1.0844 1.085 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 13 9 9 10 8 7 6 6 6 13 13 29 6 6 12 6 6 6 16 16 31 10 10 14 4 4 4 9 9 34 12 12 17 10 10 18 11 11 11 37 37 38 7 7 14 15 15 17 14 14 14 41 41 42 4 4 5 8 8 22 1 1 21 21 21 25 20 20 28 2 2 23 22 22 27 3 3 25 24 24 47 4 6 6 6 7 8 9 9 9 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 20 10 11 11 17 21 13 29 30 29 30 30 12 15 15 16 31 32 31 32 32 14 33 33 9 34 35 34 35 35 17 19 19 18 36 36 37 38 39 38 39 39 14 18 18 17 40 40 41 42 43 42 43 43 5 24 24 22 23 23 21 26 26 25 44 44 28 45 45 23 27 27 27 46 46 25 26 26 47 48 48 115.8144 120.42 119.1536 120.4232 109.9225 109.9056 110.0068 113.8599 108.3501 112.2396 107.9288 104.063 120.0257 119.975 119.9993 110.1439 112.829 110.174 112.1043 107.0367 104.2382 119.9996 122.6948 117.3048 109.4522 109.4383 109.054 111.0907 109.0772 108.6958 120.0086 119.0322 120.9591 120.0027 123.8393 116.1488 110.0183 113.035 110.8509 107.6545 107.7214 107.3552 120.7947 119.2219 119.9834 120.0065 119.4379 120.5554 111.9217 110.7579 110.2786 106.8372 107.7199 109.1991 126.6387 107.9891 125.3721 121.1706 118.5564 120.2729 121.4146 118.7138 119.8716 119.8594 119.7457 120.3948 120.0453 119.1391 120.8156 117.8288 122.1713 119.9996 119.9897 119.9266 120.0837 122.14 117.8531 120.0068 122.5232 120.0064 117.4704 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 20 20 20 13 13 10 10 10 11 11 11 9 9 11 11 9 9 9 10 10 10 17 8 8 7 7 6 6 6 29 29 29 30 30 30 6 6 15 15 6 6 12 12 6 6 6 31 31 31 32 32 32 10 10 33 33 12 12 19 19 12 12 12 17 17 17 10 10 36 36 7 7 14 14 4 4 5 5 8 8 23 23 8 8 22 22 1 1 21 21 21 21 44 44 20 20 45 45 2 2 23 23 22 22 46 46 4 4 4 4 4 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 14 14 14 14 14 14 14 14 14 14 15 15 15 15 17 17 17 17 20 20 20 20 21 21 21 21 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 13 13 13 20 20 9 9 9 9 9 9 10 10 10 10 11 11 11 11 11 11 8 17 17 21 21 13 13 13 13 13 13 13 13 13 12 12 12 12 15 15 15 15 16 16 16 16 16 16 16 16 16 14 14 14 14 17 17 17 17 19 19 19 19 19 19 18 18 18 18 18 18 18 18 24 24 24 24 22 22 22 22 23 23 23 23 26 26 26 26 25 25 25 25 28 28 28 28 27 27 27 27 27 27 27 27 9 34 35 5 24 13 29 30 13 29 30 12 15 12 15 16 31 32 16 31 32 21 14 18 22 23 4 34 35 4 34 35 4 34 35 14 33 14 33 18 36 18 36 37 38 39 37 38 39 37 38 39 17 19 17 19 7 18 7 18 41 42 43 41 42 43 17 40 17 40 15 40 15 40 28 45 28 45 1 26 1 26 25 44 25 44 27 46 27 46 2 27 2 27 47 48 47 48 3 26 3 26 3 25 3 25 -179.9958 58.0436 -60.7405 -0.0067 -179.9135 -88.5812 38.3942 153.6485 90.7725 -142.2521 -26.9977 179.4114 -0.6504 0.066 -179.9959 99.7386 -134.1547 -18.1169 -80.9076 45.199 161.2368 179.9884 -89.9299 90.0038 90.0735 -90.0088 -61.5426 59.4209 179.2164 170.581 -68.4555 51.34 56.4883 177.4518 -62.7527 179.9414 -0.4154 0.0033 179.6465 -179.9519 1.2005 -0.0137 -178.8614 -177.8169 61.8081 -58.7761 55.6686 -64.7063 174.7094 -58.0412 -178.4161 60.9996 0.0165 -179.996 -179.6455 0.342 179.9072 -0.026 -0.08 179.9867 10.4263 129.533 -109.472 -169.5863 -50.4796 70.5154 0.0043 -179.8156 178.938 -0.8818 -179.9187 -0.1009 0.0156 179.8334 179.9755 0.0052 0.0672 -179.9031 -0.0073 179.8935 -179.9236 -0.0229 -179.9099 0.0576 0.0087 179.9762 179.9154 -0.0894 0.0119 -179.9929 -179.809 0.0164 0.2237 -179.9508 0.0141 -179.9758 179.9839 -0.006 -0.1079 179.7903 -179.9255 -0.0273 179.9156 0.0131 -0.0795 -179.982 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 246 288 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 24310 NPrTT= 120940 LenC2= 17498 LenP2D= 52008. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 344 RedAO= T EigKep= 3.14D-04 NBF= 344 NBsUse= 344 1.00D-06 EigRej= -1.00D+00 NBFU= 344 Using GEDIIS/GDIIS optimizer. local minimum Step number 18 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00102 0.00490 0.00545 0.00627 0.01010 0.01062 0.01134 0.01175 0.01331 0.01404 0.01653 0.01871 0.02017 0.02051 0.02088 0.02118 0.02138 0.02148 0.02155 0.02156 0.02158 0.02160 0.02162 0.02166 0.02169 0.02172 0.02179 0.02214 0.02245 0.02373 0.02529 0.02913 0.02936 0.04196 0.04392 0.05250 0.05453 0.05505 0.05608 0.05623 0.05629 0.05721 0.07114 0.07145 0.07290 0.09736 0.09757 0.11180 0.12934 0.13149 0.13590 0.14732 0.15398 0.15934 0.15979 0.15999 0.16000 0.16000 0.16004 0.16005 0.16014 0.16018 0.16036 0.16081 0.16099 0.19867 0.21774 0.22015 0.22035 0.22079 0.22660 0.23181 0.23535 0.23849 0.24247 0.24739 0.24869 0.24983 0.25000 0.25002 0.25013 0.25068 0.25088 0.25156 0.25328 0.25830 0.26844 0.27787 0.28948 0.30511 0.31098 0.32401 0.32620 0.33185 0.33730 0.33954 0.34074 0.34102 0.34130 0.34147 0.34184 0.34215 0.34231 0.34273 0.34426 0.34519 0.34779 0.35031 0.35066 0.35120 0.35364 0.35425 0.35474 0.35501 0.35588 0.35750 0.38147 0.38461 0.40290 0.41074 0.42428 0.42906 0.43051 0.43786 0.45026 0.45890 0.46267 0.46413 0.46475 0.46644 0.46966 0.47509 0.48351 0.51690 0.52192 0.58432 0.88616 0.93832 RFO step: Lambda=-1.01664049D-07. 1 2 0.00104331 0.00000038 0.00000024 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 R49 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 3.42725 3.43068 3.41562 2.81347 2.66046 2.36930 2.78519 2.63446 2.80170 2.49395 2.65973 2.68668 2.90073 2.08882 2.08779 2.71154 2.72092 2.92146 2.08744 2.08481 2.65430 2.06631 2.08619 2.09040 2.71526 2.86583 2.63272 2.06606 2.08922 2.08585 2.08839 2.70049 2.06856 2.08530 2.08633 2.08719 2.80515 2.68990 2.69549 2.65781 2.64248 2.06713 2.56684 2.06880 2.67495 2.66366 2.06456 2.07169 2.06880 2.01486 2.12018 2.03356 2.12909 2.01085 1.98836 1.99799 1.92376 1.89064 1.89416 1.89179 1.86039 2.11697 2.11706 2.04915 1.97689 1.90490 1.87047 1.92968 1.92357 1.85337 2.13696 2.09358 2.05257 1.86528 1.89908 1.89894 1.96194 1.94169 1.89553 2.07781 2.09731 2.10804 2.10640 2.10739 2.06931 1.92437 1.94435 1.93653 1.89058 1.88379 1.88228 2.03922 2.16654 2.07743 2.11859 2.10861 2.05595 1.93749 1.93911 1.93715 1.89701 1.89456 1.85596 2.14138 1.92048 2.22132 2.06689 2.16616 2.05014 2.10314 2.05439 2.12566 2.11391 2.04878 2.12050 2.11226 2.03590 2.13502 2.07528 2.10840 2.09951 2.08488 2.10251 2.09580 2.12301 2.06789 2.09228 2.10107 2.12139 2.06073 -3.07499 1.08566 -0.97671 0.01341 -3.13049 -1.50188 0.63907 2.66837 1.66784 -2.47439 -0.44510 -3.04919 0.09497 0.06273 -3.07630 1.62188 -2.50340 -0.50338 -1.49143 0.66648 2.66649 3.14103 3.13694 -0.00504 3.13247 -0.00949 -1.20803 0.87430 3.00449 2.91824 -1.28261 0.84758 0.90427 2.98661 -1.16639 -3.13786 0.01745 0.00125 -3.12662 -3.13910 0.01696 0.00497 -3.12216 -3.13686 1.04664 -1.05075 1.00207 -1.09761 3.08818 -1.04160 -3.14129 1.04451 -0.00639 -3.14053 3.12179 -0.01235 -3.13657 0.00539 -0.00247 3.13948 0.02143 2.13460 -2.08732 -3.11259 -0.99941 1.06185 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0.00003 -0.00005 0.00002 -0.00004 0.00005 0.00000 0.00002 0.00001 -0.00003 -0.00009 -0.00006 0.00015 -0.00011 0.00002 0.00009 -0.00002 -0.00005 0.00005 -0.00004 0.00002 0.00004 -0.00003 0.00004 -0.00001 -0.00005 -0.00001 0.00006 0.00012 -0.00004 -0.00008 0.00001 -0.00021 0.00021 0.00002 -0.00003 0.00001 0.00006 -0.00004 -0.00002 0.00002 -0.00004 0.00002 -0.00006 0.00005 0.00001 -0.00004 0.00002 0.00002 0.00052 0.00056 0.00058 -0.00013 0.00003 -0.00050 -0.00043 -0.00041 -0.00062 -0.00055 -0.00053 0.00002 0.00013 0.00014 0.00026 -0.00019 0.00001 0.00001 -0.00030 -0.00010 -0.00011 0.00017 -0.00045 -0.00039 0.00110 0.00101 -0.00013 -0.00014 -0.00022 -0.00018 -0.00019 -0.00027 -0.00015 -0.00015 -0.00024 0.00023 0.00033 0.00011 0.00022 -0.00027 -0.00038 -0.00016 -0.00027 -0.00007 -0.00010 -0.00009 -0.00026 -0.00029 -0.00029 -0.00015 -0.00017 -0.00017 0.00003 0.00013 -0.00007 0.00003 -0.00007 -0.00013 -0.00017 -0.00023 -0.00128 -0.00138 -0.00133 -0.00118 -0.00128 -0.00123 0.00007 0.00009 0.00017 0.00020 0.00002 -0.00001 0.00008 0.00005 -0.00014 -0.00013 0.00004 0.00004 0.00021 0.00013 0.00030 0.00022 -0.00013 -0.00008 -0.00023 -0.00018 -0.00015 -0.00012 -0.00007 -0.00005 0.00012 0.00008 0.00007 0.00003 -0.00001 0.00001 -0.00002 0.00001 -0.00003 0.00003 0.00002 0.00008 -0.00002 -0.00008 -0.00005 -0.00011 3.42712 3.43076 3.41564 2.81346 2.66041 2.36937 2.78507 2.63453 2.80166 2.49392 2.66013 2.68678 2.90077 2.08885 2.08777 2.71152 2.72088 2.92150 2.08746 2.08481 2.65437 2.06629 2.08620 2.09039 2.71513 2.86581 2.63276 2.06608 2.08922 2.08584 2.08840 2.70040 2.06853 2.08531 2.08635 2.08715 2.80510 2.68986 2.69550 2.65789 2.64234 2.06716 2.56683 2.06880 2.67505 2.66356 2.06457 2.07170 2.06880 2.01491 2.12000 2.03364 2.12919 2.01084 1.98825 1.99804 1.92376 1.89067 1.89418 1.89169 1.86040 2.11711 2.11690 2.04918 1.97705 1.90493 1.87045 1.92972 1.92335 1.85336 2.13692 2.09363 2.05256 1.86530 1.89908 1.89900 1.96189 1.94171 1.89548 2.07776 2.09726 2.10814 2.10642 2.10734 2.06933 1.92433 1.94440 1.93652 1.89060 1.88380 1.88226 2.03912 2.16648 2.07759 2.11847 2.10864 2.05604 1.93747 1.93906 1.93721 1.89697 1.89458 1.85600 2.14136 1.92052 2.22131 2.06684 2.16615 2.05019 2.10326 2.05435 2.12558 2.11392 2.04856 2.12071 2.11228 2.03587 2.13503 2.07534 2.10835 2.09949 2.08490 2.10247 2.09581 2.12295 2.06794 2.09229 2.10103 2.12141 2.06075 -3.07447 1.08622 -0.97613 0.01328 -3.13046 -1.50238 0.63864 2.66796 1.66722 -2.47494 -0.44563 -3.04917 0.09510 0.06287 -3.07604 1.62170 -2.50339 -0.50338 -1.49173 0.66637 2.66639 3.14120 3.13649 -0.00542 3.13358 -0.00848 -1.20817 0.87417 3.00427 2.91806 -1.28280 0.84731 0.90412 2.98645 -1.16663 -3.13764 0.01778 0.00137 -3.12640 -3.13937 0.01657 0.00481 -3.12243 -3.13693 1.04654 -1.05084 1.00181 -1.09791 3.08789 -1.04175 -3.14146 1.04434 -0.00636 -3.14040 3.12172 -0.01233 -3.13664 0.00526 -0.00264 3.13926 0.02015 2.13323 -2.08865 -3.11376 -1.00069 1.06063 -0.00589 -3.13836 3.12165 -0.01081 -3.14049 -0.00776 0.00077 3.13351 3.14087 0.00196 -0.00299 3.14128 -0.00071 -3.14151 3.14132 0.00052 3.14136 -0.00032 -0.00069 3.14081 -3.14123 -0.00004 -0.00041 3.14077 -3.14067 0.00076 0.00102 -3.14074 0.00103 -3.13924 3.13978 -0.00048 -0.00160 3.14079 3.14016 -0.00063 -3.14036 0.00045 0.00163 -3.14074 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000128 0.000015 0.003801 0.001043 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.348122e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 1 2 3 4 4 5 6 6 6 7 7 8 9 9 9 10 10 11 11 11 12 12 13 13 14 14 15 15 16 16 16 17 18 19 19 19 20 21 21 22 23 23 24 24 25 26 26 28 28 22 25 27 13 20 20 9 10 11 8 17 21 13 29 30 12 15 16 31 32 14 33 34 35 17 19 18 36 37 38 39 18 40 41 42 43 24 22 23 26 25 44 28 45 27 27 46 47 48 1.8136 1.8154 1.8075 1.4888 1.4079 1.2538 1.4739 1.3941 1.4826 1.3197 1.4075 1.4217 1.535 1.1054 1.1048 1.4349 1.4399 1.546 1.1046 1.1032 1.4046 1.0934 1.104 1.1062 1.4369 1.5165 1.3932 1.0933 1.1056 1.1038 1.1051 1.429 1.0946 1.1035 1.104 1.1045 1.4844 1.4234 1.4264 1.4065 1.3983 1.0939 1.3583 1.0948 1.4155 1.4095 1.0925 1.0963 1.0948 -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 = 0.0001|-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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 13 9 9 10 8 7 6 6 6 13 13 29 6 6 12 6 6 6 16 16 31 10 10 14 4 4 4 9 9 34 12 12 17 10 10 18 11 11 11 37 37 38 7 7 14 15 15 17 14 14 14 41 41 42 4 4 5 8 8 22 1 1 21 21 21 25 20 20 28 2 2 23 22 22 27 3 3 25 24 24 47 4 6 6 6 7 8 9 9 9 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 20 10 11 11 17 21 13 29 30 29 30 30 12 15 15 16 31 32 31 32 32 14 33 33 9 34 35 34 35 35 17 19 19 18 36 36 37 38 39 38 39 39 14 18 18 17 40 40 41 42 43 42 43 43 5 24 24 22 23 23 21 26 26 25 44 44 28 45 45 23 27 27 27 46 46 25 26 26 47 48 48 115.4432 121.4772 116.5145 121.9879 115.2131 113.9246 114.4764 110.2233 108.3259 108.5271 108.3918 106.5924 121.2937 121.2985 117.4077 113.2673 109.1426 107.1703 110.5624 110.2124 106.19 122.4389 119.9533 117.6033 106.8727 108.809 108.801 112.4108 111.2506 108.6057 119.0499 120.1668 120.7819 120.6876 120.7444 118.563 110.2586 111.403 110.955 108.3221 107.9334 107.8468 116.8385 124.1333 119.0282 121.3861 120.8147 117.7972 111.0101 111.1026 110.9907 108.6906 108.5503 106.3387 122.6922 110.0354 127.2723 118.4241 124.1118 117.4641 120.5008 117.7079 121.7913 121.1181 117.3864 121.4955 121.0238 116.6482 122.3278 118.9047 120.8022 120.2932 119.4546 120.465 120.0804 121.6397 118.4816 119.8787 120.3822 121.5468 118.0709 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 20 20 20 13 13 10 10 10 11 11 11 9 9 11 11 9 9 9 10 10 10 17 8 8 7 7 6 6 6 29 29 29 30 30 30 6 6 15 15 6 6 12 12 6 6 6 31 31 31 32 32 32 10 10 33 33 12 12 19 19 12 12 12 17 17 17 10 10 36 36 7 7 14 14 4 4 5 5 8 8 23 23 8 8 22 22 1 1 21 21 21 21 44 44 20 20 45 45 2 2 23 23 22 22 46 4 4 4 4 4 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 14 14 14 14 14 14 14 14 14 14 15 15 15 15 17 17 17 17 20 20 20 20 21 21 21 21 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 13 13 13 20 20 9 9 9 9 9 9 10 10 10 10 11 11 11 11 11 11 8 17 17 21 21 13 13 13 13 13 13 13 13 13 12 12 12 12 15 15 15 15 16 16 16 16 16 16 16 16 16 14 14 14 14 17 17 17 17 19 19 19 19 19 19 18 18 18 18 18 18 18 18 24 24 24 24 22 22 22 22 23 23 23 23 26 26 26 26 25 25 25 25 28 28 28 28 27 27 27 27 27 27 27 9 34 35 5 24 13 29 30 13 29 30 12 15 12 15 16 31 32 16 31 32 21 14 18 22 23 4 34 35 4 34 35 4 34 35 14 33 14 33 18 36 18 36 37 38 39 37 38 39 37 38 39 17 19 17 19 7 18 7 18 41 42 43 41 42 43 17 40 17 40 15 40 15 40 28 45 28 45 1 26 1 26 25 44 25 44 27 46 27 46 2 27 2 27 47 48 47 48 3 26 3 26 3 25 3 -176.1838 62.2035 -55.9613 0.7686 -179.3639 -86.0516 36.6163 152.8861 95.5601 -141.7721 -25.5023 -174.7058 5.4415 3.5939 -176.2589 92.927 -143.4343 -28.8417 -85.4524 38.1863 152.7789 179.9677 179.7335 -0.2885 179.4776 -0.5435 -69.2153 50.0939 172.1449 167.2027 -73.4881 48.5628 51.8107 171.1199 -66.8292 -179.7864 0.9995 0.0719 -179.1422 -179.8571 0.9715 0.2846 -178.8868 -179.7287 59.9682 -60.2034 57.4146 -62.8885 176.9399 -59.6793 -179.9825 59.846 -0.366 -179.9392 178.8656 -0.7077 -179.7122 0.3087 -0.1416 179.8792 1.2278 122.3038 -119.5945 -178.338 -57.2619 60.8398 -0.3415 -179.8201 178.8476 -0.6309 -179.9378 -0.444 0.0398 179.5335 179.9664 0.1198 -0.1738 179.9797 -0.0526 -180.0026 179.9671 0.0171 179.9942 -0.0138 -0.0267 179.9653 -179.9709 0.0044 -0.0195 179.9558 -179.954 0.0389 0.0543 -179.9527 0.0597 -179.8657 179.8974 -0.028 -0.0901 179.9522 179.917 -0.0406 -179.9283 0.0307 0.0963 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 420.5918999999997 AuxInfo=1/0/N:28,16,19,24,11,15,18,9,13,12,26,23,14,10,27,25,22,17,21,20,3,2,1,7,8,6,5,4/CRV:1.3,4.3,6.3,7.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,24.2,25.2,27.1/rA:48ClClClOO1NN2N2CC3CC3CC3C3CC3C3CC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s6;s6;s6;s10;s4s9;s12;s10;s11;s7s14;s15s17;s14;s4s5;s8;s1s21;s21;s20;s2s23;s22;s3s25s26;s24;s9;s9;s11;s11;s12;s13;s13;s15;s16;s16;s16;s18;s19;s19;s19;s23;s24;s26;s28;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.244423 0.000000 5.355603 3.235207 0.000000 9.341866 12.568855 13.741106 0.000000 9.490932 13.204846 14.068885 2.310714 0.000000 7.915049 10.720007 12.004782 2.847155 4.828345 0.000000 3.450907 5.566907 6.455244 7.682098 8.575825 5.600692 0.000000 3.032390 5.080530 5.919395 7.862859 8.469951 6.140809 1.252915 0.000000 8.278828 11.785623 12.788307 2.401925 4.224057 1.449424 6.452623 6.968431 0.000000 6.632454 9.372509 10.602216 3.875874 5.483683 1.410366 4.190339 4.764269 2.481951 0.000000 9.078168 11.196068 12.803356 3.075104 5.282566 1.449338 6.460807 6.980023 2.499629 2.481916 0.000000 6.661514 8.415207 9.990893 4.809714 6.415809 2.429739 3.702188 4.273698 3.757374 1.394877 2.842579 0.000000 8.359370 12.107866 13.017860 1.421955 2.728615 2.432293 6.931325 7.196185 1.519330 3.260633 3.293343 4.472676 0.000000 5.637316 7.064133 8.620789 5.986448 7.328947 3.705440 2.430472 3.046152 4.898009 2.416085 4.237466 1.394984 5.525369 0.000000 5.568476 9.162955 9.974871 4.428863 5.615102 2.429085 3.689591 4.259956 2.841491 1.394838 3.756899 2.415955 3.432613 2.789763 0.000000 9.680457 11.438731 13.146392 4.452686 6.719110 2.431933 6.809172 7.531355 3.377734 3.189412 1.516527 3.290013 4.528748 4.570980 4.425920 0.000000 4.335344 6.783391 7.836105 6.358561 7.427756 4.200468 1.400325 2.174025 5.089892 2.790102 5.090515 2.416315 5.628692 1.395015 2.416266 5.505852 0.000000 4.290772 7.940120 8.602171 5.684931 6.639177 3.705051 2.411247 3.026759 4.236382 2.416109 4.898017 2.789821 4.723058 2.415991 1.395007 5.446056 1.394965 0.000000 6.233668 6.190797 8.224200 7.123261 8.476041 4.919119 2.881450 3.327368 6.227912 3.776020 5.121003 2.489991 6.844195 1.493817 4.283440 5.271297 2.514275 3.792040 0.000000 9.781785 13.082946 14.190936 1.364312 1.220753 4.114135 8.428955 8.427652 3.666102 4.965209 4.306210 5.816828 2.360692 6.880756 5.383284 5.731773 7.188294 6.518273 7.961768 0.000000 2.725546 3.984423 4.514132 9.252990 9.763439 7.524883 2.177986 1.405302 8.335868 6.135877 8.351451 5.594743 8.564355 4.288976 5.576017 8.829970 3.440344 4.264453 4.266141 9.778293 0.000000 1.726628 4.517833 3.987467 9.942072 10.267494 8.315526 3.054315 2.437498 8.946528 6.941665 9.290234 6.615026 9.118074 5.374614 6.143616 9.797683 4.294294 4.782387 5.550476 10.419964 1.392913 0.000000 4.016891 2.680716 4.026494 10.087137 10.698389 8.282734 3.020685 2.405660 9.246836 6.906686 8.927159 6.121142 9.527808 4.760107 6.567151 9.307973 4.252207 5.321389 4.278002 10.621357 1.393081 2.416052 0.000000 10.923573 13.689291 15.049114 2.299912 2.400343 4.881993 9.330022 9.298667 4.683617 5.817124 4.634341 6.438565 3.628220 7.564405 6.479734 5.993184 8.085088 7.599391 8.457245 1.477541 10.647437 11.408073 11.356110 0.000000 4.516139 1.728825 2.738796 11.456438 11.992545 9.655158 4.256659 3.686126 10.592460 8.269593 10.311618 7.495036 10.868730 6.121616 7.867445 10.651880 5.566105 6.572270 5.573231 11.963114 2.412768 2.789778 1.394920 12.707767 0.000000 2.690996 4.026707 2.681147 11.328945 11.609745 9.683399 4.280760 3.707081 10.331420 8.298935 10.627600 7.903650 10.511431 6.610892 7.517627 11.082503 5.598463 6.144116 6.600714 11.784662 2.412800 1.394954 2.789968 12.754213 2.416148 0.000000 3.993534 2.739106 1.728932 12.022689 12.408995 10.286083 4.766479 4.191005 11.082259 8.886537 11.088475 8.287013 11.312963 6.927944 8.281901 11.469700 6.132868 6.921777 6.610186 12.495822 2.785947 2.415976 2.416062 13.354331 1.394913 1.394920 0.000000 11.683231 14.399633 15.736355 3.551967 2.857694 6.168654 10.292350 10.134698 5.953773 7.016510 5.928297 7.582231 4.777377 8.626684 7.609285 7.288577 9.115318 8.650365 9.454904 2.438211 11.436030 12.168784 12.124607 1.336036 13.442039 13.481861 14.073426 0.000000 7.842018 11.737438 12.512172 3.361143 4.868410 2.140471 6.246288 6.854904 1.094338 2.713874 3.370058 4.072857 2.182775 5.019606 2.597995 3.968170 4.958188 3.918965 6.433284 4.515934 8.161852 8.639870 9.160915 5.659447 10.458429 10.005276 10.838355 6.887267 0.000000 9.335502 12.708090 13.795446 2.603266 4.602927 2.076296 7.405509 7.981081 1.098806 3.337299 2.567951 4.478164 2.131565 5.715136 3.850824 3.180960 6.029716 5.238146 6.959772 3.897518 9.348229 9.986761 10.214392 4.713928 11.565673 11.365229 12.090549 6.008657 1.728965 0.000000 9.019008 10.674580 12.459853 3.359403 5.362605 2.129220 6.304401 6.685993 3.326036 2.732985 1.095753 2.660746 3.800912 3.980790 4.077369 2.179709 5.000456 5.039067 4.651982 4.374106 8.039720 9.076367 8.501577 4.507883 9.888371 10.386786 10.750938 5.704034 4.222798 3.551072 0.000000 9.905486 12.209224 13.787307 2.548901 4.832951 2.097969 7.456723 7.917048 2.570072 3.372441 1.097263 3.891100 3.102070 5.281848 4.512430 2.116344 6.073684 5.754963 6.172790 3.746105 9.305949 10.208424 9.917970 3.913899 11.308609 11.564272 12.065089 5.222793 3.576454 2.300076 1.730923 0.000000 7.640888 8.787226 10.640610 4.917333 6.684383 2.704024 4.552142 5.069484 4.147943 2.180750 2.519891 1.084389 4.869533 2.123606 3.415923 2.819850 3.379995 3.873333 2.639698 5.925688 6.338053 7.459543 6.684058 6.306685 8.046534 8.701552 8.959136 7.445002 4.652630 4.673819 2.082306 3.564151 0.000000 7.437323 11.310639 12.119184 2.064108 2.679068 2.699978 6.226788 6.360726 2.169812 3.053891 3.737299 4.209057 1.096027 5.058860 2.968480 5.040785 5.007808 4.084981 6.395133 2.627005 7.703675 8.213213 8.707728 3.971959 10.026265 9.599929 10.425508 4.987849 2.594259 3.057148 4.032340 3.782637 4.757562 0.000000 8.834209 12.978952 13.703775 2.059551 2.710344 3.374053 7.717202 7.985525 2.144559 4.199048 4.230526 5.483015 1.096330 6.488642 4.151973 5.342161 6.458396 5.410863 7.854356 2.640799 9.317763 9.751305 10.358865 3.977479 11.670253 11.134507 12.022009 5.000008 2.457814 2.466758 4.829682 3.903605 5.921722 1.781446 0.000000 5.838428 10.027986 10.594730 4.238266 5.234407 2.722130 4.520672 5.032387 2.539828 2.191711 4.165656 3.422132 3.001324 3.871629 1.083732 4.889832 3.370701 2.110223 5.365432 5.144617 6.290861 6.675547 7.390861 6.391535 8.645888 8.043059 8.932185 7.501547 2.013296 3.551748 4.650903 4.719624 4.352202 2.578829 3.477487 0.000000 10.627709 11.977221 13.875064 4.963701 7.237128 3.379618 7.648204 8.328895 4.285225 4.163865 2.153036 4.071705 5.294602 5.318782 5.459467 1.094929 6.384512 6.443417 5.798491 6.152021 9.607585 10.648011 9.976733 6.156797 11.312671 11.909021 12.211505 7.394372 4.967815 3.949961 2.493565 2.431676 3.367686 5.857879 6.097774 5.946618 0.000000 9.121826 10.579635 12.327913 5.196460 7.376540 2.746046 6.081401 6.891199 3.881777 3.004103 2.189252 2.782931 5.102149 3.881973 4.198606 1.093336 4.865943 4.995452 4.464414 6.466379 8.122874 9.120293 8.529125 6.811734 9.839850 10.356628 10.680806 8.092961 4.285614 3.903881 2.593075 3.058969 2.325769 5.437876 5.963484 4.832720 1.766458 0.000000 9.992632 12.150586 13.685313 4.617842 6.894939 2.691196 7.287651 8.091846 3.205244 3.587850 2.164082 3.988886 4.523292 5.228328 4.610508 1.095683 5.976987 5.716846 6.064675 5.954554 9.384278 10.250811 9.955711 6.327993 11.283511 11.544867 12.016722 7.650942 3.620032 2.763332 3.086469 2.464035 3.731873 5.177165 5.157811 4.874693 1.769107 1.763686 0.000000 3.543375 8.024586 8.265194 6.325063 7.021407 4.575783 2.646719 3.143457 4.855278 3.397387 5.861012 3.876832 5.227012 3.404884 2.149031 6.416627 2.160879 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4.149660 6.653479 2.733078 8.104754 8.785667 9.026104 4.082282 10.365009 10.165189 10.886832 5.123207 2.618166 3.092819 4.186872 3.736361 4.957577 0.000000 9.266280 13.123066 14.050963 2.121747 2.643705 3.476685 7.845925 8.077498 2.193345 4.259598 4.386901 5.634925 1.106191 6.641049 4.148046 5.443203 6.553514 5.411446 8.061243 2.688073 9.473650 10.064446 10.471652 4.062743 11.812870 11.461645 12.271305 5.087805 2.441783 2.555479 5.071213 4.012709 6.100577 1.794896 0.000000 6.259926 9.926506 10.828789 4.241146 5.165213 2.734644 4.645832 4.808114 2.582052 2.208617 4.212428 3.459874 2.915296 3.945542 1.093310 5.066506 3.439355 2.143081 5.462070 5.167720 6.216398 6.867096 7.233244 6.457375 8.571005 8.273403 9.036535 7.576945 2.074969 3.625911 4.630396 4.686402 4.380792 2.484203 3.362213 0.000000 11.462465 12.349378 14.511301 5.097486 7.422455 3.475417 7.869700 8.900453 4.316109 4.301244 2.189965 4.248825 5.412910 5.519522 5.663324 1.105570 6.627175 6.658055 6.009745 6.352722 10.136657 11.325636 10.415999 6.439823 11.758824 12.583363 12.781867 7.719122 4.998052 3.913382 2.521381 2.529679 3.487670 5.971137 6.229427 6.110900 0.000000 9.915727 10.862112 12.919535 5.370305 7.605454 2.816641 6.350971 7.355837 3.880740 3.167773 2.203135 2.985291 5.210618 4.124905 4.433040 1.103785 5.154506 5.254210 4.706720 6.729285 8.567544 9.741584 8.868384 7.165324 10.205112 10.984120 11.193885 8.496736 4.250937 3.812774 2.572433 3.111981 2.431410 5.583875 6.045559 5.024360 1.791050 0.000000 10.697950 12.399768 14.234863 4.640167 6.925111 2.812156 7.589726 8.432885 3.213851 3.770570 2.198495 4.199380 4.564675 5.479991 4.877945 1.105131 6.280442 5.998368 6.313980 6.014383 9.741656 10.793674 10.226946 6.438118 11.592229 12.106098 12.471857 7.782913 3.647840 2.667725 3.113131 2.541047 3.851235 5.258017 5.190189 5.103237 1.787739 1.785313 0.000000 3.931233 7.720751 8.369745 6.474335 7.142119 4.634556 2.736361 2.450175 4.958998 3.460416 5.959962 3.906692 5.269871 3.449849 2.168316 6.668524 2.167798 1.094636 4.733024 7.267221 3.807920 4.390566 4.958506 8.505088 6.229192 5.796768 6.587964 9.529108 4.443513 5.989715 6.056347 6.675999 4.999774 4.571142 5.737664 2.476760 7.680952 6.266236 6.900644 0.000000 8.287214 7.232607 9.791601 7.449378 9.116477 4.948569 3.938153 5.255799 6.381769 4.059001 4.868304 2.624591 7.192504 2.171997 4.870528 4.990524 3.483748 4.641517 1.103493 8.485451 6.029308 7.433614 5.774501 8.948422 6.971858 8.410619 8.209592 10.067446 6.647867 6.951568 4.199376 5.876157 2.317705 6.877077 8.214693 5.947667 5.336729 4.219997 5.912052 5.601061 0.000000 7.027776 5.807900 8.254373 8.394736 9.921138 5.690523 2.798496 4.050096 6.973989 4.528368 5.985800 3.276607 7.840635 2.173572 4.878169 6.030747 2.868569 4.216107 1.104040 9.455000 4.623990 6.022441 4.285720 10.130256 5.460277 6.920854 6.682221 11.268702 6.961240 7.650556 5.532158 7.052846 3.481427 7.434618 8.757257 5.951289 6.573014 5.118774 6.765244 4.959565 1.793719 0.000000 7.084438 5.848670 8.309499 7.942795 9.235583 5.670159 2.842625 4.097700 6.986327 4.515911 5.932422 3.260206 7.546464 2.172514 4.877969 6.367776 2.890690 4.231100 1.104496 8.812051 4.678342 6.080297 4.336706 9.400486 5.511668 6.980232 6.738548 10.412775 7.150718 7.760712 5.247718 6.883610 3.461417 6.981964 8.528655 5.945828 6.846891 5.671492 7.233963 4.979742 1.792513 1.767735 0.000000 4.976470 2.922029 4.999609 10.258530 11.210671 7.916029 2.422993 2.734640 8.939117 6.541740 8.608899 5.683888 9.472078 4.279794 6.182456 8.963453 3.752606 4.925725 3.800137 11.082759 2.160231 3.417553 1.093876 11.954192 2.179483 3.916709 3.441929 12.936696 8.717547 9.843980 8.173029 9.592453 6.286089 8.763449 10.244346 7.067483 9.646572 8.142865 9.600024 5.009391 4.796033 3.333920 3.376830 0.000000 12.394690 14.678700 16.304579 2.481750 3.374028 4.892251 9.807911 10.483121 4.688316 5.978329 4.416618 6.680196 3.969589 7.910038 6.759932 5.576419 8.503356 7.964866 8.835009 2.204485 11.811649 12.725581 12.422962 1.094761 13.774463 14.057920 14.546369 2.152655 5.733121 4.505579 4.517559 3.434921 6.473155 4.432157 4.441400 6.613382 5.603943 6.524146 5.793513 8.680158 8.507656 9.802194 9.144430 11.885105 0.000000 2.881190 4.989679 2.891547 12.758305 13.022965 10.909267 5.737628 4.618448 11.388203 9.578260 12.054213 9.365665 11.615629 8.155419 8.529337 12.577437 6.920223 7.177792 8.366339 13.349879 3.460466 2.174817 3.915624 14.536875 3.436380 1.092520 2.173505 15.372259 10.817516 12.401617 11.889613 12.895207 10.288641 10.775101 12.003731 8.887952 13.488339 11.882962 12.926880 6.433356 9.460269 7.975568 8.036572 5.009216 14.788511 0.000000 12.776299 15.814733 16.992387 4.060296 2.669532 6.956764 11.047395 11.438395 6.431894 7.774426 6.996901 8.648815 5.101033 9.648266 8.071294 8.339805 9.876705 9.121684 10.700236 2.697653 12.696627 13.366063 13.471117 2.133809 14.741140 14.653429 15.301715 1.096291 7.235513 6.526061 7.065179 6.156836 8.731740 5.184690 5.126947 7.668396 8.560419 9.191350 8.485814 9.545210 10.606808 11.698403 10.798207 13.123105 3.121061 15.228869 0.000000 13.916039 16.349712 17.841377 4.514692 4.042347 7.230885 11.666520 12.241653 6.923322 8.179719 6.876550 8.867615 5.869397 9.971236 8.776069 8.081370 10.453921 9.879541 10.856025 3.483026 13.508081 14.326667 14.141052 2.144652 15.435395 15.614776 16.137113 1.094764 7.884289 6.825424 6.846681 5.937898 8.715977 6.117532 6.093522 8.537521 8.056666 9.009249 8.304496 10.470046 10.572946 11.883691 10.990196 13.660623 2.516537 16.282459 1.878799 0.000000 0.2779835 0.0409525 0.0383295 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= 302 302 302 302 302 MxSgAt= 48 MxSgA2= 48. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F 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= 24310 NPrTT= 120940 LenC2= 16919 LenP2D= 50146. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 344 RedAO= T EigKep= 3.44D-04 NBF= 344 NBsUse= 344 1.00D-06 EigRej= -1.00D+00 NBFU= 344 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= 297 297 297 300 300 MxSgAt= 48 MxSgA2= 48. 1 Closed 1 0 1 -2466.71195061473 -2466.48749155825 0.224459056477 -2464.77721909138 1.710272466869 -2467.05937259432 -2.282153502936 -2467.17074155064 -0.111368956323 -2467.18715168156 -0.016410130922 -2467.19611628656 -0.008964604998 -2467.19714398497 -0.001027698403 -2467.19721723007 -0.000073245101 -2467.19723743194 -0.000020201869 -2467.19744454777 -0.000207115838 -2467.19744723891 -0.000002691138 -2467.19744030468 0.000006934229 -2467.19745732010 -0.000017015414 -2467.19745833876 -0.000001018659 -2467.19745837819 -0.000000039431 -2467.19745837904 -0.000000000849 -2467.19745837921 -0.000000000178 -2467.19745837923 -0.000000000013 -2467.19745837925 -0.000000000024 -2467.19745838 20 2.460293721775e+03 -1.151382150855e+04 3.735545192354e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 377782 IEndB= 377782 NGot= 402653184 MDV= 402410723 LenX= 402410723 LenY= 402291946 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. -1.74149431e+00 -9.60413257e-01 1.67099545e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 17 17 17 8 8 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.022229592 0.018349645 -0.029039471 0.021162588 -0.017283752 0.026786204 0.038152658 0.003765591 0.001438842 -0.004549914 -0.021618152 0.006757938 0.013694790 0.041102987 -0.023792527 0.018255137 0.004891653 -0.002680019 -0.000565179 -0.033994996 -0.020672896 0.005698731 0.034455495 0.022587598 -0.013575376 -0.005868611 0.011845024 -0.044055843 -0.003988383 -0.001210398 -0.011649576 -0.004918985 -0.002597379 0.012653594 -0.003553486 0.006867245 0.015470485 0.007766894 -0.035391910 -0.002999258 -0.011141709 0.009462853 0.015383636 0.012790763 -0.014050621 -0.001144842 -0.015005968 0.004711177 -0.027399740 -0.006751758 -0.012394995 -0.001626721 0.003436277 -0.006257532 0.003824067 -0.004853078 0.004471850 -0.022187395 -0.024923737 0.035469918 0.017059836 0.006821273 0.007306505 0.020445441 -0.005980015 0.015466756 -0.000786914 -0.001607365 0.003746740 0.003319907 -0.005184144 -0.004750043 -0.014385872 0.005753364 -0.009453382 0.000064439 0.004720735 -0.005273865 -0.016872660 0.000909108 -0.004285499 -0.010648983 0.009748199 0.014876084 0.006594833 0.003689166 -0.003001240 -0.005735098 -0.003343301 0.000179495 0.006395285 0.002203443 0.004724534 -0.003107604 0.006361854 -0.001937408 -0.003855581 -0.002369713 0.002214595 0.004877811 0.003820686 -0.000393355 -0.002851266 0.007558120 -0.005425635 -0.006240950 0.001144738 -0.002432833 -0.003734899 -0.006529350 0.004682376 0.006617387 -0.001002240 -0.000410989 -0.002811987 -0.000239161 -0.005398396 0.004052832 0.002769641 -0.002913491 -0.003923700 -0.001867405 0.002637422 0.008088589 -0.001657442 -0.000547582 0.005782915 0.002703769 0.005917986 -0.001634188 -0.002137907 0.002506601 0.001187418 -0.007571681 -0.001068927 0.002156194 0.001660961 -0.002341457 0.002044294 0.006648309 -0.003492316 -0.004409731 0.000319667 0.006556424 0.044055843 0.012722302 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -2467.26952050539 -2467.26954338862 -0.000022883230 -2467.26954199091 0.000001397713 -2467.26954351920 -0.000001528292 -2467.26954360550 -0.000000086297 -2467.26954361611 -0.000000010616 -2467.26954361932 -0.000000003209 -2467.26954361940 -0.000000000081 -2467.26954361936 0.000000000040 -2467.26954362 9 2.458131319935e+03 -1.131652919642e+04 3.638607158381e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 377782 IEndB= 377782 NGot= 402653184 MDV= 402410723 LenX= 402410723 LenY= 402291946 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 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5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 25 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 26 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 27 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 28 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 46 H 1S 2S 47 H 1S 2S 48 H 1S 2S 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 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 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|27 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|28 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S 0.74384 1.22401 0.97473 1.01000 1.09252 0.92217 1.79953 1.79533 1.79249 0.22740 0.22808 0.22833 0.88414 0.82697 0.79047 0.88092 0.82336 0.77327 0.74384 1.22401 0.97481 1.00998 1.09179 0.92206 1.79898 1.79560 1.79274 0.22744 0.22809 0.22834 0.87732 0.83013 0.79336 0.86833 0.83038 0.77913 0.74384 1.22400 0.97482 1.00994 1.09333 0.92148 1.78158 1.80273 1.80298 0.22891 0.22737 0.22734 0.65463 0.92269 0.92598 0.55291 0.95075 0.95538 1.13241 0.85926 0.95003 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0.25137 0.51204 0.24185 0.51591 0.25647 0.51395 0.23125 0.51802 0.24378 0.51079 0.22894 0.50974 0.25393 0.51829 0.25344 0.50849 0.27055 0.51045 0.24709 0.51009 0.27135 0.50845 0.20888 0.51274 0.27488 0.50622 0.24994 0.50607 0.25004 0.50267 0.19548 0.51090 0.24251 0.50650 0.21120 0.50645 0.24366 0.51142 0.25696 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 Cl Cl Cl O O N N N C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H -0.017553 -0.016331 -0.000673 -0.288322 -0.240534 -0.144286 -0.080425 -0.108874 -0.476625 0.476000 -0.397286 -0.579742 -0.246581 0.412349 -0.344123 -0.664017 -0.057779 -0.318784 -0.807140 0.275362 0.304364 -0.295348 -0.239594 -0.215952 -0.064772 -0.198240 -0.104771 -0.465471 0.236554 0.246109 0.227618 0.254803 0.238207 0.260268 0.236323 0.228269 0.220967 0.242452 0.218552 0.282666 0.212383 0.243846 0.243883 0.301851 0.246589 0.282297 0.249891 0.231619 0.00000 -3.71145485e+00 -1.28171132e+00 1.85443509e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -9.4336 -3.2578 0.4714 9.9914 -180.1303 -186.1861 -178.5067 13.9143 -9.7545 -0.9621 1.4774 -4.5784 3.1010 13.9143 -9.7545 -0.9621 -850.8498 -61.6902 17.7344 -122.1139 -14.9724 45.7865 -194.4026 -0.8310 26.5554 -26.6048 -29564.9092 -3285.9257 -1755.4939 118.5008 -987.9551 85.2329 369.8259 268.4296 361.3757 -5487.5785 -4947.6395 -794.8605 326.1366 -29.3432 -95.3081 0 -2467.2695436 9.147E-9 3.04E-5 1.0984007,-3.4039423,2.3055415,10.3449713,-7.2522581,-0.7153323 C01[X(C20H20Cl3N3O2)] -3.7114549 -1.2817113 0.1854435 @ 0.000017060 -0.000010908 0.000021505 0.000013661 -0.000010654 0.000013997 0.000008288 -0.000005495 0.000006517 0.000004053 0.000025963 0.000009908 0.000016046 0.000050117 -0.000018493 -0.000058274 0.000017142 -0.000009578 0.000149447 0.000032725 0.000011444 -0.000067901 -0.000041806 -0.000004916 0.000037752 -0.000024840 0.000023700 0.000032870 -0.000006561 -0.000009847 0.000024936 0.000026166 -0.000007396 -0.000023935 -0.000006861 0.000002734 -0.000029278 0.000000383 0.000002567 0.000066609 0.000011224 0.000000405 -0.000014939 -0.000009877 0.000026832 -0.000017159 -0.000019331 0.000002021 -0.000195720 -0.000003622 -0.000030828 0.000045670 0.000002773 0.000001831 -0.000007671 -0.000005336 0.000003483 -0.000025206 -0.000079605 0.000015178 0.000099610 0.000020790 -0.000010709 -0.000073582 0.000008162 -0.000009574 0.000029477 0.000000884 0.000010749 0.000005280 0.000014637 -0.000004831 -0.000061275 -0.000012171 0.000002542 0.000049272 -0.000027990 0.000035611 -0.000013665 0.000044862 -0.000047221 -0.000006221 -0.000004085 0.000004021 0.000013568 0.000005110 -0.000012663 0.000008334 0.000010712 0.000004894 -0.000001806 -0.000000164 0.000008523 -0.000003668 -0.000011029 -0.000008327 0.000005905 0.000005543 -0.000006893 0.000002682 -0.000002663 -0.000002738 0.000007721 0.000003499 -0.000001497 -0.000009196 -0.000008926 -0.000014519 -0.000000151 0.000003602 0.000000467 -0.000005948 0.000001679 -0.000004626 0.000000328 -0.000000595 -0.000001188 -0.000002042 0.000001181 0.000010035 -0.000004933 0.000002792 0.000002773 0.000000032 0.000005473 -0.000001642 -0.000002305 -0.000005186 -0.000002315 -0.000018277 -0.000000100 0.000000453 0.000002117 -0.000001446 -0.000003149 -0.000003187 0.000001739 -0.000001680 0.000003899 0.000001514 -0.000004148 0.000001719 0.000000581 -0.000003411 420.5918999999997 AuxInfo=1/0/N:28,16,19,24,11,15,18,9,13,12,26,23,14,10,27,25,22,17,21,20,3,2,1,7,8,6,5,4/CRV:1.3,4.3,6.3,7.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,24.2,25.2,27.1/rA:48ClClClOO1NN2N2CC3CC3CC3C3CC3C3CC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s6;s6;s6;s10;s4s9;s12;s10;s11;s7s14;s15s17;s14;s4s5;s8;s1s21;s21;s20;s2s23;s22;s3s25s26;s24;s9;s9;s11;s11;s12;s13;s13;s15;s16;s16;s16;s18;s19;s19;s19;s23;s24;s26;s28;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2073 CBGUSER 000081862 EM64L-G09RevD.01 13-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 138 C1[X(C20H20Cl3N3O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 420.5918999999997 0 1 AuxInfo=1/0/N:28,16,19,24,11,15,18,9,13,12,26,23,14,10,27,25,22,17,21,20,3,2,1,7,8,6,5,4/CRV:1.3,4.3,6.3,7.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,24.2,25.2,27.1/rA:48ClClClOO1NN2N2CC3CC3CC3C3CC3C3CC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s6;s6;s6;s10;s4s9;s12;s10;s11;s7s14;s15s17;s14;s4s5;s8;s1s21;s21;s20;s2s23;s22;s3s25s26;s24;s9;s9;s11;s11;s12;s13;s13;s15;s16;s16;s16;s18;s19;s19;s19;s23;s24;s26;s28;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-22137.inp" -scrdir="/scratch/" chk=000081862-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 000081862 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 35 35 35 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 34.9688527 15.9949146 15.9949146 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 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 3 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000241 0.000054 0.108322 0.024775 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.092288e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2752.5211049911 344 788 344 114 114 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 420.5918999999997 AuxInfo=1/0/N:28,16,19,24,11,15,18,9,13,12,26,23,14,10,27,25,22,17,21,20,3,2,1,7,8,6,5,4/CRV:1.3,4.3,6.3,7.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,24.2,25.2,27.1/rA:48ClClClOO1NN2N2CC3CC3CC3C3CC3C3CC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s6;s6;s6;s10;s4s9;s12;s10;s11;s7s14;s15s17;s14;s4s5;s8;s1s21;s21;s20;s2s23;s22;s3s25s26;s24;s9;s9;s11;s11;s12;s13;s13;s15;s16;s16;s16;s18;s19;s19;s19;s23;s24;s26;s28;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.434884 0.000000 5.515065 3.293384 0.000000 10.221109 13.137034 14.488211 0.000000 10.425648 13.988329 14.966320 2.336837 0.000000 8.561840 10.826914 12.405212 3.019567 5.002734 0.000000 4.356209 5.312328 6.771455 7.991357 8.973928 5.672240 0.000000 3.036777 5.288760 6.076364 8.512003 9.239173 6.391823 1.319743 0.000000 8.824566 11.860328 13.151332 2.428878 4.240871 1.473861 6.581264 7.075473 0.000000 7.335526 9.458864 11.014878 4.068926 5.707447 1.394099 4.278399 5.022553 2.502308 0.000000 9.850971 11.456813 13.329791 3.276144 5.520740 1.482594 6.560733 7.458296 2.514229 2.516230 0.000000 7.464562 8.541512 10.446163 5.137372 6.821392 2.465866 3.708811 4.751633 3.822958 1.434887 2.926007 0.000000 8.982531 12.366931 13.497450 1.488824 2.740034 2.530451 7.107585 7.479280 1.535001 3.345089 3.428306 4.655989 0.000000 6.510493 7.140409 9.080930 6.326441 7.768598 3.759125 2.423135 3.603726 4.989822 2.488763 4.329749 1.404594 5.717726 0.000000 6.099216 9.082166 10.240144 4.569393 5.733315 2.470271 3.769901 4.163830 2.914200 1.439850 3.840920 2.456446 3.466673 2.852612 0.000000 10.469206 11.739260 13.734276 4.584431 6.891022 2.529611 7.050013 8.005735 3.393688 3.341851 1.545972 3.479457 4.632712 4.786126 4.644984 0.000000 5.098138 6.670713 8.155699 6.645265 7.774354 4.266417 1.407467 2.303306 5.193501 2.872327 5.202965 2.448957 5.775091 1.436855 2.461060 5.762274 0.000000 4.874560 7.786318 8.847499 5.855631 6.815295 3.738304 2.506051 2.771549 4.306496 2.462036 4.977630 2.812400 4.774645 2.469696 1.393176 5.675137 1.429036 0.000000 7.204178 6.402462 8.796057 7.533786 9.030002 4.997179 2.848804 4.168471 6.339615 3.870833 5.235922 2.532509 7.089651 1.516534 4.369120 5.490162 2.568029 3.868067 0.000000 10.807516 13.904545 15.139775 1.407853 1.253781 4.344538 8.860268 9.295395 3.734710 5.242985 4.580714 6.266709 2.449417 7.355700 5.577872 5.931219 7.584506 6.761640 8.537568 0.000000 2.817082 4.120273 4.656701 9.896479 10.551931 7.777784 2.298883 1.421730 8.495294 6.396368 8.786447 5.989223 8.883885 4.721566 5.584658 9.282148 3.584609 4.192946 4.928685 10.640059 0.000000 1.813623 4.621624 4.085942 10.708804 11.147138 8.762191 3.603198 2.444188 9.308988 7.418223 9.884362 7.194048 9.598909 6.005203 6.419375 10.418352 4.746958 5.046983 6.330998 11.374191 1.423434 0.000000 4.124311 2.775834 4.118332 10.674172 11.465020 8.426415 2.757006 2.516047 9.320586 7.033325 9.257141 6.350902 9.783247 4.971490 6.461280 9.662885 4.164381 5.113589 4.731669 11.449373 1.426392 2.435888 0.000000 12.087396 14.739840 16.176673 2.370133 2.455545 5.170662 9.834462 10.391467 4.784716 6.159369 4.991578 6.985364 3.746372 8.135004 6.727767 6.268508 8.560462 7.901420 9.156030 1.484422 11.713412 12.533191 12.410483 0.000000 4.619454 1.815439 2.820445 12.044374 12.760307 9.824730 4.154476 3.783933 10.707289 8.431565 10.644724 7.731438 11.146613 6.342625 7.834537 11.025652 5.561937 6.471862 5.978140 12.784524 2.459992 2.806312 1.398339 13.744008 0.000000 2.763940 4.125937 2.771939 12.084551 12.483479 10.124878 4.771268 3.748846 10.706857 8.766225 11.205711 8.449736 10.994186 7.194112 7.810172 11.704844 6.022627 6.429919 7.322706 12.726129 2.472585 1.406451 2.823105 13.864235 2.445088 0.000000 4.084883 2.816270 1.807467 12.700626 13.236746 10.603625 4.990352 4.269946 11.344571 9.214913 11.550576 8.684885 11.704803 7.337923 8.433733 11.981416 6.362842 7.041428 7.171998 13.381834 2.849530 2.431998 2.440482 14.429365 1.415523 1.409548 0.000000 12.947926 15.659337 17.027826 3.646287 2.948476 6.483760 10.873598 11.380539 6.074227 7.399646 6.318511 8.194621 4.910707 9.277147 7.883611 7.601292 9.655127 8.991636 10.262197 2.475258 12.662814 13.431522 13.364827 1.358311 14.664334 14.734041 15.313331 0.000000 8.186568 11.615071 12.706249 3.378659 4.845927 2.126122 6.324764 6.668774 1.105355 2.680730 3.367070 4.061529 2.157849 5.038943 2.633424 3.975916 4.998341 3.947477 6.464299 4.564123 8.080455 8.791453 9.002537 5.741871 10.365569 10.191899 10.909805 6.983414 0.000000 9.841990 12.761248 14.134589 2.577697 4.576115 2.101628 7.523349 8.069674 1.104811 3.351371 2.552282 4.524079 2.155687 5.786797 3.937632 3.112909 6.128081 5.317157 7.042333 3.905037 9.483836 10.319375 10.269047 4.749406 11.659245 11.713305 12.328834 6.061860 1.771971 0.000000 9.845633 10.956938 12.989579 3.720206 5.802378 2.119519 6.284190 7.285065 3.362004 2.687191 1.104626 2.642711 4.018983 3.963425 4.075075 2.193130 5.004749 5.020965 4.667083 4.854586 8.547492 9.719749 8.892774 5.117198 10.258405 10.994674 11.238098 6.363020 4.210948 3.575675 0.000000 10.595861 12.449732 14.261748 2.584103 4.896755 2.093070 7.499907 8.335538 2.548996 3.348424 1.103235 3.936696 3.136846 5.330114 4.523525 2.187626 6.124916 5.761284 6.258336 3.833014 9.687984 10.736919 10.213285 4.082752 11.604030 12.078378 12.475039 5.417291 3.576622 2.311772 1.765478 0.000000 8.504110 9.040129 11.183885 5.276452 7.153197 2.716001 4.564490 5.704625 4.182991 2.195740 2.574550 1.093445 5.071444 2.142841 3.455707 2.934758 3.428854 3.905634 2.695170 6.430206 6.863316 8.129657 7.065858 6.936292 8.411909 9.335611 9.460535 8.155286 4.608155 4.675140 2.064395 3.611327 0.000000 8.175954 11.617728 12.663457 2.120186 2.737721 2.769748 6.428282 6.730060 2.206145 3.143231 3.833969 4.393314 1.103966 5.265012 3.001519 5.159663 5.170316 4.149659 6.653479 2.733079 8.104754 8.785667 9.026104 4.082282 10.365009 10.165189 10.886833 5.123207 2.618166 3.092820 4.186873 3.736361 4.957577 0.000000 9.266280 13.123066 14.050963 2.121747 2.643705 3.476685 7.845925 8.077498 2.193345 4.259598 4.386901 5.634925 1.106191 6.641050 4.148046 5.443203 6.553514 5.411446 8.061243 2.688074 9.473649 10.064446 10.471652 4.062743 11.812870 11.461645 12.271306 5.087805 2.441783 2.555478 5.071213 4.012709 6.100576 1.794897 0.000000 6.259927 9.926506 10.828790 4.241146 5.165213 2.734644 4.645832 4.808114 2.582053 2.208617 4.212428 3.459874 2.915296 3.945542 1.093310 5.066506 3.439355 2.143081 5.462070 5.167720 6.216398 6.867096 7.233244 6.457375 8.571005 8.273403 9.036535 7.576945 2.074969 3.625911 4.630396 4.686402 4.380792 2.484203 3.362212 0.000000 11.462466 12.349378 14.511302 5.097487 7.422455 3.475417 7.869701 8.900453 4.316109 4.301244 2.189966 4.248826 5.412910 5.519522 5.663323 1.105570 6.627176 6.658055 6.009744 6.352722 10.136657 11.325636 10.415999 6.439823 11.758825 12.583364 12.781868 7.719122 4.998052 3.913382 2.521381 2.529679 3.487670 5.971138 6.229427 6.110900 0.000000 9.915728 10.862112 12.919535 5.370306 7.605455 2.816642 6.350971 7.355837 3.880741 3.167773 2.203135 2.985292 5.210618 4.124905 4.433040 1.103785 5.154507 5.254210 4.706719 6.729286 8.567544 9.741584 8.868384 7.165325 10.205113 10.984121 11.193885 8.496736 4.250937 3.812775 2.572432 3.111981 2.431410 5.583876 6.045559 5.024361 1.791050 0.000000 10.697950 12.399768 14.234864 4.640168 6.925112 2.812156 7.589726 8.432885 3.213851 3.770569 2.198495 4.199380 4.564676 5.479991 4.877945 1.105131 6.280442 5.998368 6.313980 6.014384 9.741655 10.793675 10.226946 6.438118 11.592229 12.106099 12.471857 7.782913 3.647840 2.667726 3.113131 2.541048 3.851234 5.258018 5.190190 5.103238 1.787739 1.785313 0.000000 3.931233 7.720751 8.369746 6.474335 7.142118 4.634556 2.736361 2.450176 4.958998 3.460416 5.959961 3.906692 5.269871 3.449850 2.168316 6.668524 2.167798 1.094636 4.733024 7.267221 3.807920 4.390567 4.958506 8.505087 6.229192 5.796768 6.587965 9.529107 4.443512 5.989715 6.056347 6.675999 4.999773 4.571142 5.737663 2.476760 7.680953 6.266237 6.900645 0.000000 8.287214 7.232607 9.791602 7.449378 9.116477 4.948569 3.938153 5.255798 6.381770 4.059001 4.868304 2.624591 7.192504 2.171996 4.870528 4.990524 3.483749 4.641517 1.103492 8.485451 6.029308 7.433615 5.774501 8.948422 6.971858 8.410620 8.209592 10.067446 6.647867 6.951568 4.199376 5.876157 2.317705 6.877077 8.214693 5.947667 5.336729 4.219997 5.912052 5.601061 0.000000 7.027777 5.807901 8.254374 8.394736 9.921138 5.690523 2.798497 4.050096 6.973990 4.528368 5.985799 3.276607 7.840635 2.173572 4.878169 6.030747 2.868570 4.216108 1.104040 9.455000 4.623990 6.022442 4.285720 10.130256 5.460278 6.920855 6.682222 11.268702 6.961239 7.650555 5.532158 7.052847 3.481427 7.434618 8.757257 5.951289 6.573014 5.118773 6.765244 4.959566 1.793719 0.000000 7.084439 5.848670 8.309499 7.942795 9.235583 5.670159 2.842625 4.097699 6.986327 4.515911 5.932422 3.260205 7.546465 2.172513 4.877969 6.367776 2.890690 4.231101 1.104495 8.812052 4.678341 6.080297 4.336706 9.400486 5.511668 6.980233 6.738548 10.412775 7.150717 7.760712 5.247718 6.883610 3.461417 6.981964 8.528655 5.945828 6.846891 5.671491 7.233962 4.979742 1.792512 1.767735 0.000000 4.976470 2.922029 4.999609 10.258530 11.210671 7.916029 2.422993 2.734640 8.939117 6.541739 8.608899 5.683888 9.472078 4.279794 6.182456 8.963453 3.752605 4.925725 3.800137 11.082760 2.160230 3.417553 1.093876 11.954191 2.179483 3.916710 3.441929 12.936695 8.717547 9.843979 8.173029 9.592453 6.286089 8.763449 10.244346 7.067483 9.646572 8.142865 9.600024 5.009391 4.796033 3.333920 3.376830 0.000000 12.394690 14.678700 16.304579 2.481751 3.374029 4.892251 9.807911 10.483121 4.688317 5.978329 4.416618 6.680196 3.969589 7.910039 6.759932 5.576419 8.503357 7.964866 8.835008 2.204485 11.811649 12.725581 12.422962 1.094761 13.774463 14.057921 14.546369 2.152655 5.733121 4.505579 4.517560 3.434921 6.473155 4.432157 4.441401 6.613382 5.603943 6.524147 5.793513 8.680158 8.507656 9.802194 9.144430 11.885105 0.000000 2.881190 4.989678 2.891547 12.758305 13.022965 10.909267 5.737627 4.618447 11.388203 9.578260 12.054212 9.365665 11.615628 8.155419 8.529337 12.577436 6.920222 7.177792 8.366339 13.349879 3.460466 2.174817 3.915623 14.536874 3.436379 1.092519 2.173505 15.372259 10.817516 12.401617 11.889613 12.895207 10.288640 10.775101 12.003730 8.887952 13.488339 11.882962 12.926880 6.433356 9.460268 7.975568 8.036572 5.009216 14.788511 0.000000 12.776299 15.814733 16.992387 4.060295 2.669531 6.956763 11.047395 11.438394 6.431893 7.774426 6.996900 8.648815 5.101032 9.648266 8.071294 8.339804 9.876704 9.121683 10.700236 2.697651 12.696626 13.366062 13.471116 2.133809 14.741139 14.653429 15.301715 1.096291 7.235513 6.526060 7.065179 6.156834 8.731739 5.184689 5.126947 7.668395 8.560418 9.191349 8.485814 9.545209 10.606807 11.698403 10.798207 13.123104 3.121061 15.228868 0.000000 13.916039 16.349712 17.841378 4.514692 4.042348 7.230884 11.666520 12.241653 6.923322 8.179720 6.876550 8.867615 5.869397 9.971236 8.776069 8.081369 10.453921 9.879541 10.856025 3.483026 13.508081 14.326668 14.141052 2.144652 15.435395 15.614777 16.137114 1.094765 7.884289 6.825424 6.846681 5.937897 8.715977 6.117532 6.093523 8.537521 8.056666 9.009249 8.304496 10.470046 10.572946 11.883691 10.990196 13.660623 2.516536 16.282459 1.878800 0.000000 C20H20Cl3N3O2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 420.5918999999997 AuxInfo=1/0/N:28,16,19,24,11,15,18,9,13,12,26,23,14,10,27,25,22,17,21,20,3,2,1,7,8,6,5,4/CRV:1.3,4.3,6.3,7.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,24.2,25.2,27.1/rA:48ClClClOO1NN2N2CC3CC3CC3C3CC3C3CC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s6;s6;s6;s10;s4s9;s12;s10;s11;s7s14;s15s17;s14;s4s5;s8;s1s21;s21;s20;s2s23;s22;s3s25s26;s24;s9;s9;s11;s11;s12;s13;s13;s15;s16;s16;s16;s18;s19;s19;s19;s23;s24;s26;s28;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2779835 0.0409525 0.0383295 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= 24310 NPrTT= 120940 LenC2= 16919 LenP2D= 50146. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 344 RedAO= T EigKep= 3.44D-04 NBF= 344 NBsUse= 344 1.00D-06 EigRej= -1.00D+00 NBFU= 344 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= 297 298 298 298 299 MxSgAt= 48 MxSgA2= 48. 1 Closed 1 0 1 -2466.81631042281 -2466.79614113356 0.020169289243 -2467.06682134122 -0.270680207655 -2466.18617267614 0.880648665082 -2467.18393355115 -0.997760875010 -2467.26035278233 -0.076419231187 -2467.26845155808 -0.008098775747 -2467.26892598571 -0.000474427632 -2467.26920111683 -0.000275131112 -2467.26925643897 -0.000055322145 -2467.26926638405 -0.000009945079 -2467.26958630372 -0.000319919673 -2467.26959874995 -0.000012446226 -2467.26959005702 0.000008692930 -2467.26959984267 -0.000009785653 -2467.26960031391 -0.000000471239 -2467.26960032325 -0.000000009341 -2467.26960032444 -0.000000001192 -2467.26960032450 -0.000000000059 -2467.26960032452 -0.000000000016 -2467.26960032 20 2.458131272079e+03 -1.131652886186e+04 3.638606884461e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 378346 IEndB= 378346 NGot= 402653184 MDV= 402410159 LenX= 402410159 LenY= 402291382 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 48. Will process 49 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 402652356 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= 570000000 NMat= 147 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 147 NMatS0= 147 NMatT0= 0 NMatD0= 147 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 147 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 144 vectors produced by pass 0 Test12= 2.62D-14 1.00D-09 XBig12= 4.09D+03 6.01D+01. AX will form 144 AO Fock derivatives at one time. 144 vectors produced by pass 1 Test12= 2.62D-14 1.00D-09 XBig12= 1.32D+03 8.41D+00. 144 vectors produced by pass 2 Test12= 2.62D-14 1.00D-09 XBig12= 3.78D+00 2.10D-01. 144 vectors produced by pass 3 Test12= 2.62D-14 1.00D-09 XBig12= 5.97D-03 8.46D-03. 106 vectors produced by pass 4 Test12= 2.62D-14 1.00D-09 XBig12= 1.64D-06 8.46D-05. 18 vectors produced by pass 5 Test12= 2.62D-14 1.00D-09 XBig12= 1.14D-10 8.57D-07. 3 vectors produced by pass 6 Test12= 2.62D-14 1.00D-09 XBig12= 1.20D-14 8.35D-09. InvSVY: IOpt=1 It= 1 EMax= 3.55D-14 Solved reduced A of dimension 703 with 147 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 386.54 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 701.168 46.814 279.740 -31.568 26.637 178.699 1433.972 161.888 564.633 -104.059 69.961 307.500 (Enter /mnt/data/applications/G09/g09/l716.exe) PT8597.300S 2017-06-13T05:58:52.000+02:00 -100.71365 -100.70808 -100.70377 -18.82421 -18.77448 -14.04933 -14.03534 -14.02917 -10.04402 -9.98425 -9.98111 -9.97644 -9.97632 -9.96997 -9.96464 -9.95522 -9.95129 -9.94157 -9.93618 -9.93609 -9.93058 -9.92943 -9.92714 -9.91572 -9.91325 -9.91068 -9.90654 -9.89261 -9.19255 -9.18699 -9.18260 -7.01867 -7.01311 -7.00869 -7.00457 -7.00386 -6.99895 -6.99837 -6.99476 -6.99384 -1.02206 -0.94579 -0.93643 -0.89357 -0.84025 -0.80435 -0.78876 -0.78099 -0.75269 -0.74639 -0.73138 -0.72630 -0.70952 -0.69486 -0.67768 -0.66318 -0.63886 -0.62235 -0.61713 -0.58747 -0.57885 -0.56278 -0.55129 -0.52856 -0.51845 -0.51199 -0.48528 -0.47932 -0.47519 -0.47077 -0.45855 -0.44303 -0.43322 -0.42851 -0.41720 -0.41561 -0.41050 -0.40690 -0.39837 -0.39700 -0.39240 -0.39181 -0.38540 -0.38080 -0.37799 -0.37328 -0.36553 -0.36404 -0.35979 -0.35653 -0.35409 -0.34589 -0.34474 -0.33652 -0.33193 -0.32796 -0.31849 -0.31760 -0.31396 -0.30211 -0.30127 -0.28413 -0.27609 -0.27494 -0.26979 -0.26626 -0.26479 -0.25908 -0.24511 -0.23391 -0.23055 -0.21998 -0.18067 -0.17720 -0.11646 -0.10707 -0.05656 -0.04843 -0.04431 -0.03482 -0.01353 -0.00315 0.00696 0.01921 0.02979 0.05833 0.06690 0.07280 0.08520 0.08969 0.09184 0.09418 0.09859 0.10233 0.10354 0.11122 0.11518 0.12350 0.13149 0.13632 0.13977 0.14183 0.14436 0.15012 0.15374 0.16028 0.16067 0.16530 0.17363 0.17794 0.18178 0.18817 0.19236 0.19697 0.20079 0.20195 0.20483 0.21253 0.21960 0.22693 0.23188 0.23641 0.24378 0.24769 0.24877 0.25480 0.25785 0.26359 0.26655 0.27039 0.27562 0.28474 0.28786 0.29484 0.29756 0.30325 0.31879 0.32242 0.32419 0.33051 0.33374 0.33791 0.33958 0.34073 0.34920 0.35386 0.35509 0.36021 0.36385 0.36434 0.37121 0.37307 0.37671 0.38065 0.38380 0.38588 0.38946 0.39429 0.39570 0.39962 0.40487 0.40617 0.40927 0.41641 0.42443 0.42544 0.43384 0.44073 0.45153 0.45703 0.46295 0.46484 0.47247 0.48823 0.49252 0.50059 0.50859 0.51689 0.52016 0.52360 0.53235 0.54305 0.54843 0.55472 0.56289 0.58023 0.59529 0.61003 0.61363 0.62495 0.62905 0.63590 0.63987 0.64651 0.65053 0.66085 0.67109 0.68928 0.69977 0.70229 0.70924 0.71068 0.71947 0.72211 0.74241 0.74917 0.75083 0.77895 0.78857 0.79626 0.82175 0.82793 0.83710 0.85726 0.86860 0.87766 0.88177 0.89279 0.89854 0.90898 0.92332 0.92774 0.93796 0.95842 0.97108 0.98024 0.98476 0.99776 1.00213 1.02092 1.03164 1.05216 1.05703 1.07124 1.07661 1.08184 1.08821 1.10393 1.11254 1.11828 1.12241 1.13248 1.14028 1.15456 1.16191 1.16355 1.18421 1.19051 1.20968 1.21769 1.24830 1.27162 1.29927 1.31801 1.32674 1.35748 1.39741 1.44764 1.46497 1.48545 1.55557 1.60045 1.64414 1.74538 5.85092 5.85236 5.87900 5.88823 5.89152 5.91302 5.91506 5.92456 5.95593 8.72379 8.84975 8.90318 22.22683 22.29420 22.29730 22.47948 22.48206 22.50146 22.50822 22.56294 22.56944 22.57964 22.59043 22.62882 22.64177 22.64222 22.64818 22.66350 22.67009 22.74289 22.76712 22.79472 31.49147 31.54285 31.60568 41.49334 41.53354 217.61539 217.75528 217.81717 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 Cl Cl Cl O O N N N C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H -0.017562 -0.016309 -0.000661 -0.288366 -0.240589 -0.144010 -0.080430 -0.108918 -0.476879 0.475380 -0.397267 -0.579550 -0.246615 0.412409 -0.344105 -0.664076 -0.057734 -0.318731 -0.807201 0.275535 0.304425 -0.295317 -0.239559 -0.215885 -0.064863 -0.198182 -0.104790 -0.465544 0.236627 0.246185 0.227648 0.254815 0.238210 0.260278 0.236350 0.228264 0.220961 0.242475 0.218569 0.282663 0.212412 0.243868 0.243902 0.301828 0.246525 0.282270 0.249904 0.231638 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 Cl Cl O O N N N C C C C C C C C C C C C C C C C C C C C -0.017562 -0.016309 -0.000661 -0.288366 -0.240589 -0.144010 -0.080430 -0.108918 0.005933 0.475380 0.085197 -0.341340 0.250012 0.412409 -0.115840 0.017930 -0.057734 -0.036069 -0.107019 0.275535 0.304425 -0.295317 0.062269 0.030641 -0.064863 0.084088 -0.104790 0.015998 0.00000 3.71660433e+00 1.21649265e+00 -3.91326181e-01 7.01168257e+02 4.68143723e+01 2.79740316e+02 -3.15684824e+01 2.66372094e+01 1.78699208e+02 -2.3390 -0.0011 -0.0006 0.0009 3.9079 6.2631 8.6248 12.6132 20.9728 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 8.4572 12.5980 20.9501 27.9630 33.8078 43.8116 52.0386 59.2742 80.0147 87.6866 96.3591 111.8421 118.1514 127.1350 145.4968 154.9327 165.6564 181.4981 182.6941 196.6450 204.5007 215.8197 219.3259 227.6814 245.0555 252.1661 282.9815 309.0995 330.5661 349.3559 364.8609 381.4313 392.8476 412.7450 439.6494 451.6111 453.5669 476.7264 488.2716 498.2104 505.2001 534.9017 546.8366 557.1575 594.5863 608.7162 615.3516 651.1692 653.9903 672.3505 709.2750 726.7412 749.7536 777.8690 786.0228 794.7994 815.7885 817.8227 854.4772 854.6436 855.4948 893.6012 911.4281 913.5620 919.3162 942.6104 984.9070 990.6856 998.0558 1001.9317 1011.4924 1028.0673 1041.4155 1045.0775 1061.8251 1063.5352 1082.3631 1096.6585 1117.5311 1120.6095 1138.7315 1178.1311 1184.8223 1196.7349 1215.1550 1216.8111 1258.9597 1267.6636 1283.6683 1288.6276 1293.9947 1309.5824 1332.3391 1342.7256 1356.2751 1363.7927 1374.5936 1379.1062 1388.7702 1398.1279 1403.4589 1411.4601 1425.3850 1449.8622 1456.8640 1462.7508 1467.7330 1471.1215 1483.6410 1488.9920 1502.0635 1518.7189 1535.6548 1544.1638 1570.6679 1621.5119 1630.1968 1640.8204 2985.5741 2991.1955 3005.0302 3011.9734 3016.1806 3062.2896 3068.1271 3076.8702 3082.4908 3083.0127 3091.2586 3096.2524 3105.9075 3149.1402 3157.2627 3158.1174 3166.7774 3169.5523 3182.6356 3222.1239 9.2811 7.1108 6.0295 5.9823 6.8490 6.7810 4.2133 5.8102 4.5780 3.1994 7.0692 3.7708 1.1085 4.1289 6.4947 5.2908 6.0177 5.0079 15.4583 2.3027 2.3097 2.9526 2.8227 6.2399 3.5340 2.9387 4.0180 20.3818 4.1827 5.7508 5.5486 5.1812 4.7074 3.4571 4.3141 3.6513 3.3856 3.5060 6.3900 2.8630 1.8228 4.5847 3.3655 4.2972 3.4959 5.6077 6.1523 5.6319 4.0616 5.3570 3.5934 7.2917 3.3139 3.3626 1.2375 2.8908 1.5220 3.2740 2.6905 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