Gaussian 09 GINC-KIMIK2076 CBGUSER 000213235 EM64L-G09RevD.01 17-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 458.03759999999977 0 1 AuxInfo=1/0/N:14,29,28,27,25,17,12,23,21,11,26,24,10,22,20,19,18,13,16,15,4,3,2,1,9,8,5,7,6/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,28.1,29.1/rA:41ClClClClOO1O1NNC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;;;;;;;;s10s11;s5s10;s11;s6s8s10;s7s9s11;s13s14;s8;s9;s1s18;s18;s2s19;s19;s3s21;s20;s4s23;s22;s24s25;s26s27;s12;s14;s17;s8;s9;s21;s23;s25;s27;s28;s29;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-30198.inp" -scrdir="/scratch/" chk=000213235.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000213235 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 35 35 35 35 16 16 16 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 34.9688527 34.9688527 34.9688527 34.9688527 15.9949146 15.9949146 15.9949146 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 3 3 3 3 0 0 0 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 2 3 4 5 5 6 7 8 8 8 9 9 9 10 10 10 11 11 11 12 13 14 14 17 18 18 19 19 20 21 21 22 23 23 24 25 25 26 27 27 28 29 20 22 24 26 13 41 15 16 15 18 33 16 19 34 12 13 15 12 14 16 30 17 17 31 32 20 21 22 23 25 24 35 27 26 36 28 28 37 29 29 38 39 40 1.7239 1.7224 1.724 1.7238 1.3665 0.9942 1.2187 1.2136 1.41 1.4232 1.0325 1.4158 1.4238 1.0267 1.4085 1.4077 1.4948 1.3954 1.4102 1.4947 1.1006 1.4083 1.3885 1.0959 1.0877 1.417 1.4085 1.4165 1.4079 1.3959 1.3928 1.1008 1.396 1.3932 1.1002 1.3978 1.3959 1.0925 1.3977 1.3961 1.0927 1.0892 1.0894 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 13 15 15 18 16 16 19 12 12 13 12 12 14 10 10 11 5 5 10 11 11 17 6 6 8 7 7 9 13 13 14 8 8 20 9 9 22 1 1 18 18 18 24 2 2 19 19 19 26 3 3 21 20 20 28 4 4 23 22 22 29 24 24 25 26 26 27 5 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 29 29 29 41 18 33 33 19 34 34 13 15 15 14 16 16 11 30 30 10 17 17 17 31 31 8 10 10 9 11 11 14 32 32 20 21 21 22 23 23 18 25 25 24 35 35 19 27 27 26 36 36 21 28 28 28 37 37 23 29 29 29 38 38 25 39 39 27 40 40 113.1999 125.2835 118.2993 116.3668 125.5684 117.8967 116.5271 117.4082 115.6587 126.8898 120.2184 122.3042 117.3826 121.0456 118.079 120.8681 116.9402 120.7869 122.2729 120.0823 119.4691 120.4472 122.2924 120.9516 116.7133 122.9004 123.2688 113.808 118.941 120.5939 120.4621 119.3409 122.5166 118.1422 119.4646 122.2219 118.3133 120.6873 117.6819 121.6307 119.1884 120.513 120.2986 120.576 117.8872 121.5367 119.0903 120.5793 120.3304 118.6185 118.6258 122.7557 119.9728 119.9119 120.1153 118.6065 118.6562 122.7373 119.9604 119.8977 120.1419 118.3102 120.8996 120.7902 118.3618 120.882 120.7562 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 41 41 18 18 33 33 15 15 33 33 19 19 34 34 16 16 34 34 13 13 15 15 12 12 15 15 12 12 13 13 14 14 16 16 12 12 16 16 12 12 14 14 5 5 10 10 11 11 31 31 8 8 21 21 8 8 20 20 9 9 23 23 9 9 22 22 1 1 18 18 18 18 35 35 2 2 19 19 19 19 36 36 3 3 21 21 20 20 37 37 4 4 23 23 22 22 38 38 5 5 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 13 13 13 13 14 14 14 14 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 27 13 13 15 15 15 15 18 18 18 18 16 16 16 16 19 19 19 19 12 12 12 12 13 13 13 13 15 15 15 15 12 12 12 12 14 14 14 14 16 16 16 16 17 17 17 17 17 17 17 17 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 25 25 25 25 24 24 24 24 27 27 27 27 26 26 26 26 28 28 28 28 28 28 28 28 29 29 29 29 29 29 29 29 10 17 6 10 6 10 20 21 20 21 7 11 7 11 22 23 22 23 11 30 11 30 5 17 5 17 6 8 6 8 10 30 10 30 17 31 17 31 7 9 7 9 14 32 14 32 13 32 13 32 1 25 1 25 24 35 24 35 2 27 2 27 26 36 26 36 28 37 28 37 3 28 3 28 29 38 29 38 4 29 4 29 25 39 25 39 24 39 24 39 27 40 27 40 26 40 26 40 -178.3376 1.6224 -2.1269 -179.7708 -179.4431 2.913 178.2163 -1.6061 -4.4211 175.7565 -3.3102 178.377 175.6361 -2.6768 178.4991 -1.6624 -0.4601 179.3785 1.6043 -177.4173 179.3794 0.3577 179.4764 -0.483 1.9842 -177.9752 -18.0045 159.6731 159.5257 -22.7967 -2.2129 176.7815 -178.5796 0.4147 1.6525 -177.9154 178.1943 -1.3736 133.227 -48.4673 -43.2374 135.0683 -179.9932 -0.6149 -0.0354 179.343 -0.5359 -179.9151 179.0277 -0.3514 -0.0506 -179.9159 179.7796 -0.0858 179.8675 -0.0847 0.0431 -179.9091 -0.2335 179.7088 179.9217 -0.136 -179.7535 0.281 0.0868 -179.8786 -179.8053 0.1524 0.0639 -179.9783 179.9977 0.0208 -0.05 179.9731 -179.9491 0.0664 0.1071 -179.8774 -179.9912 -0.0114 -0.0257 179.9541 179.9794 -0.0006 -0.0437 179.9763 0.0011 179.9812 -179.9566 0.0235 179.9604 -0.08 -0.0194 179.9402 -0.0279 -179.9876 179.9566 -0.0031 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 218 246 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 41 41 41 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= 23005 NPrTT= 115122 LenC2= 16100 LenP2D= 47723. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 346 RedAO= T EigKep= 4.73D-04 NBF= 346 NBsUse= 346 1.00D-06 EigRej= -1.00D+00 NBFU= 346 Using GEDIIS/GDIIS optimizer. local minimum Step number 14 out of a maximum of 218 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00063 0.00742 0.01082 0.01375 0.01385 0.01448 0.01495 0.01598 0.01679 0.01747 0.01770 0.01825 0.01933 0.01946 0.01989 0.02006 0.02012 0.02020 0.02042 0.02063 0.02077 0.02082 0.02103 0.02112 0.02114 0.02125 0.02130 0.02134 0.02136 0.02139 0.02141 0.02142 0.02143 0.02151 0.02169 0.03236 0.04827 0.04859 0.14840 0.15463 0.15628 0.15993 0.16000 0.16000 0.16001 0.16001 0.16003 0.16015 0.16027 0.16082 0.18872 0.22201 0.22384 0.22424 0.22929 0.23115 0.23365 0.23505 0.23732 0.23816 0.24387 0.24640 0.24880 0.24988 0.25000 0.25000 0.25003 0.25020 0.25092 0.25321 0.25664 0.27533 0.32523 0.32870 0.33151 0.33178 0.33273 0.33559 0.33628 0.33797 0.34148 0.34496 0.34519 0.34874 0.34902 0.35051 0.38272 0.38836 0.40304 0.40836 0.40949 0.41376 0.41620 0.41788 0.42399 0.42766 0.43141 0.43358 0.43705 0.43955 0.44272 0.44389 0.45317 0.45698 0.45767 0.46040 0.46201 0.46587 0.46663 0.48461 0.48736 0.51114 0.55838 0.66345 0.88573 0.89546 0.97091 RFO step: Lambda=-6.12033342D-08. 1 2 0.00130897 0.00000061 0.00000035 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 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 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 3.46233 3.46403 3.44223 3.44180 2.65408 1.86585 2.40499 2.40118 2.63230 2.66732 1.95429 2.63806 2.66865 1.93596 2.67724 2.69025 2.85990 2.66910 2.68396 2.84736 2.07342 2.67334 2.64989 2.06783 2.07344 2.69379 2.69308 2.69240 2.68960 2.65081 2.65241 2.06151 2.64958 2.65317 2.06138 2.65988 2.67031 2.06611 2.66031 2.67137 2.06587 2.06451 2.06472 1.97061 2.22005 2.02335 2.03978 2.23297 2.05665 1.99355 2.05178 2.01829 2.21312 2.07043 2.18187 2.03083 2.13374 1.99090 2.15845 2.06066 2.10925 2.11327 2.10384 2.06060 2.11873 2.15697 2.09047 2.03574 2.14845 2.11122 2.02350 2.09328 2.09395 2.09596 2.07999 2.15396 2.04923 2.07401 2.15404 2.05513 2.08641 2.05859 2.13819 2.08180 2.07167 2.12972 2.07699 2.06965 2.13654 2.07747 2.07426 2.13146 2.06409 2.06993 2.14917 2.09051 2.09297 2.09970 2.06264 2.07104 2.14951 2.08839 2.09424 2.10056 2.05747 2.11713 2.10858 2.05933 2.11633 2.10753 -3.14010 -0.00059 -0.00171 3.14040 3.14069 -0.00038 3.13865 -0.00383 -0.00376 3.13695 -0.02434 3.12349 3.11069 -0.02466 -3.13789 0.00394 0.01007 -3.13129 0.00143 -3.12633 3.13955 0.01178 -3.14019 0.00349 0.00532 -3.13418 -0.00210 3.13900 3.13565 -0.00645 -0.00661 3.11981 -3.13687 -0.01045 0.00699 -3.13104 3.13822 0.00019 3.03586 -0.11183 -0.09463 3.04087 3.14065 -0.00106 -0.00309 3.13839 -0.00227 3.13943 3.13563 -0.00584 -0.00042 3.14080 -3.14118 0.00005 -3.14081 0.00084 -0.00009 3.14156 -0.00021 3.14012 3.14116 -0.00169 -3.13967 0.00341 0.00215 -3.13795 3.14127 -0.00014 0.00005 -3.14137 -3.14142 0.00004 0.00012 3.14158 3.14081 -0.00021 0.00046 -3.14055 3.14118 -0.00151 -0.00195 3.13854 3.14152 0.00016 0.00005 -3.14130 -0.00009 3.14126 3.14132 -0.00051 3.14075 -0.00069 0.00026 -3.14118 0.00028 -3.14146 3.14130 -0.00045 0.00002 0.00001 0.00001 0.00001 -0.00001 0.00000 -0.00003 -0.00004 0.00004 0.00001 -0.00001 0.00005 0.00003 0.00000 -0.00002 0.00001 -0.00003 -0.00001 0.00001 -0.00003 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00001 0.00001 -0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00003 -0.00002 -0.00002 0.00008 -0.00004 -0.00004 0.00000 -0.00001 0.00001 0.00001 -0.00002 0.00001 0.00000 0.00002 -0.00002 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00001 0.00002 -0.00001 -0.00001 0.00006 -0.00001 -0.00005 0.00000 0.00000 0.00000 0.00000 0.00002 -0.00001 -0.00006 0.00008 -0.00002 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00002 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00002 0.00001 0.00002 0.00001 0.00000 0.00000 0.00000 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0.00007 -0.00006 0.00001 -0.00001 -0.00001 -0.00002 0.00002 0.00000 -0.00001 0.00000 0.00000 0.00009 0.00004 -0.00013 0.00001 -0.00002 0.00000 -0.00001 0.00001 0.00001 -0.00004 0.00004 0.00000 0.00001 0.00002 -0.00002 0.00002 0.00000 -0.00002 0.00000 0.00002 -0.00001 0.00001 0.00000 -0.00002 0.00001 0.00001 -0.00003 0.00002 -0.00001 0.00000 0.00001 0.00001 -0.00002 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00002 0.00018 0.00014 0.00012 0.00037 0.00035 0.00040 0.00038 0.00017 0.00015 -0.00046 -0.00045 -0.00032 -0.00031 0.00043 0.00046 0.00030 0.00033 -0.00007 0.00015 -0.00003 0.00018 0.00025 0.00009 0.00021 0.00005 0.00057 0.00058 0.00061 0.00063 -0.00004 -0.00027 0.00017 -0.00007 0.00012 0.00013 -0.00006 -0.00006 -0.00196 -0.00197 -0.00176 -0.00177 -0.00017 -0.00014 -0.00001 0.00003 -0.00010 -0.00014 -0.00010 -0.00014 -0.00003 -0.00002 -0.00001 0.00000 0.00003 0.00000 0.00000 -0.00002 0.00003 0.00001 0.00000 -0.00001 -0.00001 -0.00007 0.00001 -0.00005 0.00001 0.00001 0.00000 0.00000 0.00003 -0.00001 0.00006 0.00002 -0.00001 0.00001 0.00001 0.00002 0.00000 -0.00001 0.00006 0.00005 -0.00003 -0.00004 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00001 -0.00002 0.00000 -0.00001 0.00000 0.00002 -0.00002 0.00000 0.00010 0.00007 0.00008 0.00005 0.00000 0.00000 -0.00001 -0.00002 0.00004 -0.00002 -0.00001 0.00005 -0.00002 0.00000 -0.00005 0.00002 -0.00010 0.00002 0.00000 -0.00004 -0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00002 0.00003 -0.00003 0.00003 -0.00001 -0.00002 -0.00001 -0.00001 -0.00001 -0.00001 -0.00002 0.00001 -0.00001 -0.00001 0.00002 -0.00001 0.00000 0.00000 0.00000 -0.00002 0.00001 0.00001 0.00005 0.00006 -0.00011 -0.00001 -0.00002 0.00002 -0.00001 0.00007 -0.00006 0.00001 0.00002 -0.00003 -0.00002 0.00002 0.00001 0.00000 -0.00003 0.00003 0.00002 -0.00003 0.00001 0.00001 -0.00004 0.00004 0.00000 0.00001 -0.00001 0.00007 -0.00002 -0.00005 -0.00008 0.00013 -0.00005 0.00001 -0.00007 0.00007 -0.00002 -0.00001 0.00004 -0.00002 -0.00005 0.00007 -0.00001 0.00000 0.00002 -0.00002 -0.00004 0.00006 -0.00004 0.00002 0.00002 -0.00002 -0.00003 0.00005 -0.00003 0.00001 0.00002 -0.00002 -0.00001 0.00003 -0.00003 0.00000 0.00003 0.00017 0.00004 -0.00002 0.00004 -0.00037 -0.00031 -0.00029 -0.00030 0.00006 0.00005 0.00039 0.00025 0.00005 -0.00010 -0.00048 -0.00041 -0.00014 -0.00007 0.00001 -0.00008 0.00006 -0.00003 -0.00017 -0.00004 -0.00022 -0.00009 0.00069 0.00064 0.00074 0.00069 0.00008 0.00018 -0.00006 0.00003 -0.00014 -0.00006 -0.00001 0.00007 0.00100 0.00114 0.00086 0.00100 0.00011 0.00010 -0.00002 -0.00003 0.00011 0.00012 0.00003 0.00004 -0.00007 -0.00003 -0.00007 -0.00002 0.00005 0.00005 0.00004 0.00005 0.00000 0.00008 -0.00006 0.00001 -0.00007 0.00006 0.00000 0.00013 0.00002 0.00005 -0.00002 0.00001 -0.00012 -0.00001 -0.00013 -0.00002 0.00005 0.00003 -0.00002 -0.00005 0.00005 0.00000 -0.00009 -0.00014 0.00007 0.00004 -0.00003 -0.00006 0.00005 0.00008 0.00002 0.00005 -0.00005 -0.00004 -0.00001 0.00001 0.00002 0.00000 0.00004 0.00003 0.00007 0.00004 0.00004 0.00002 -0.00002 0.00000 -0.00004 -0.00004 0.00006 -0.00002 -0.00001 0.00008 0.00001 0.00000 -0.00004 0.00001 -0.00008 -0.00001 0.00001 -0.00007 0.00000 0.00000 -0.00002 0.00001 0.00000 0.00002 0.00002 -0.00003 0.00001 0.00000 -0.00002 0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00014 -0.00004 -0.00010 -0.00001 -0.00003 0.00004 0.00001 -0.00002 0.00001 0.00000 0.00009 -0.00009 -0.00001 0.00001 0.00000 -0.00002 -0.00001 0.00003 0.00001 -0.00002 0.00001 0.00010 -0.00001 -0.00009 0.00001 -0.00001 0.00000 0.00005 -0.00001 -0.00004 -0.00012 0.00017 -0.00004 0.00001 -0.00006 0.00005 -0.00001 -0.00001 0.00002 -0.00002 -0.00003 0.00006 0.00000 0.00000 0.00000 -0.00001 -0.00003 0.00004 -0.00002 0.00001 0.00001 -0.00001 -0.00002 0.00003 -0.00002 0.00000 0.00002 -0.00001 -0.00001 0.00003 -0.00002 -0.00001 0.00003 0.00019 0.00022 0.00012 0.00016 0.00000 0.00004 0.00011 0.00008 0.00023 0.00020 -0.00006 -0.00020 -0.00027 -0.00040 -0.00004 0.00005 0.00016 0.00026 -0.00006 0.00007 0.00002 0.00015 0.00008 0.00005 -0.00001 -0.00004 0.00126 0.00122 0.00135 0.00132 0.00005 -0.00009 0.00010 -0.00004 -0.00002 0.00006 -0.00007 0.00001 -0.00096 -0.00083 -0.00090 -0.00077 -0.00006 -0.00003 -0.00003 0.00000 0.00001 -0.00002 -0.00007 -0.00010 -0.00010 -0.00005 -0.00007 -0.00002 0.00008 0.00006 0.00004 0.00003 0.00003 0.00009 -0.00006 0.00000 -0.00008 -0.00001 0.00001 0.00008 0.00003 0.00005 -0.00002 0.00001 -0.00009 -0.00002 -0.00007 -0.00001 0.00004 0.00004 -0.00001 -0.00002 0.00004 -0.00001 -0.00003 -0.00009 0.00004 0.00000 -0.00002 -0.00006 0.00004 0.00008 0.00001 0.00006 -0.00006 -0.00006 0.00000 -0.00001 0.00002 0.00002 0.00002 0.00003 3.46239 3.46407 3.44227 3.44182 2.65406 1.86585 2.40495 2.40114 2.63236 2.66731 1.95427 2.63814 2.66866 1.93597 2.67720 2.69026 2.85982 2.66910 2.68397 2.84729 2.07342 2.67334 2.64987 2.06785 2.07345 2.69381 2.69310 2.69237 2.68962 2.65080 2.65239 2.06151 2.64958 2.65316 2.06138 2.65987 2.67031 2.06610 2.66030 2.67136 2.06587 2.06451 2.06472 1.97062 2.22005 2.02335 2.03978 2.23311 2.05660 1.99345 2.05177 2.01825 2.21316 2.07044 2.18185 2.03084 2.13375 1.99100 2.15835 2.06065 2.10926 2.11327 2.10382 2.06060 2.11876 2.15699 2.09045 2.03575 2.14855 2.11121 2.02341 2.09329 2.09394 2.09595 2.08004 2.15395 2.04919 2.07389 2.15421 2.05509 2.08642 2.05853 2.13823 2.08179 2.07166 2.12973 2.07697 2.06961 2.13660 2.07747 2.07426 2.13146 2.06408 2.06989 2.14921 2.09049 2.09298 2.09972 2.06263 2.07101 2.14954 2.08837 2.09423 2.10058 2.05746 2.11712 2.10861 2.05930 2.11632 2.10756 -3.13991 -0.00037 -0.00159 3.14056 3.14069 -0.00034 3.13877 -0.00375 -0.00353 3.13715 -0.02440 3.12330 3.11042 -0.02506 -3.13793 0.00399 0.01022 -3.13104 0.00137 -3.12627 3.13957 0.01194 -3.14011 0.00355 0.00530 -3.13423 -0.00084 3.14022 3.13700 -0.00513 -0.00657 3.11971 -3.13677 -0.01048 0.00697 -3.13098 3.13815 0.00020 3.03490 -0.11266 -0.09553 3.04009 3.14059 -0.00109 -0.00312 3.13838 -0.00226 3.13942 3.13556 -0.00594 -0.00052 3.14075 -3.14125 0.00002 -3.14073 0.00090 -0.00004 3.14158 -0.00018 3.14021 3.14110 -0.00169 -3.13975 0.00340 0.00217 -3.13786 3.14130 -0.00009 0.00003 -3.14136 -3.14151 0.00002 0.00005 3.14157 3.14085 -0.00018 0.00045 -3.14058 3.14122 -0.00152 -0.00198 3.13845 3.14156 0.00017 0.00003 -3.14136 -0.00005 3.14134 3.14134 -0.00046 3.14069 -0.00076 0.00025 -3.14119 0.00030 -3.14144 3.14132 -0.00042 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000079 0.000014 0.006122 0.001309 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -8.022347e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 1 2 3 4 5 5 6 7 8 8 8 9 9 9 10 10 10 11 11 11 12 13 14 14 17 18 18 19 19 20 21 21 22 23 23 24 25 25 26 27 27 28 29 20 22 24 26 13 41 15 16 15 18 33 16 19 34 12 13 15 12 14 16 30 17 17 31 32 20 21 22 23 25 24 35 27 26 36 28 28 37 29 29 38 39 40 1.8322 1.8331 1.8215 1.8213 1.4045 0.9874 1.2727 1.2706 1.393 1.4115 1.0342 1.396 1.4122 1.0245 1.4167 1.4236 1.5134 1.4124 1.4203 1.5068 1.0972 1.4147 1.4023 1.0942 1.0972 1.4255 1.4251 1.4248 1.4233 1.4027 1.4036 1.0909 1.4021 1.404 1.0908 1.4076 1.4131 1.0933 1.4078 1.4136 1.0932 1.0925 1.0926 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 13 15 15 18 16 16 19 12 12 13 12 12 14 10 10 11 5 5 10 11 11 17 6 6 8 7 7 9 13 13 14 8 8 20 9 9 22 1 1 18 18 18 24 2 2 19 19 19 26 3 3 21 20 20 28 4 4 23 22 22 29 24 24 25 26 26 27 5 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 29 29 29 41 18 33 33 19 34 34 13 15 15 14 16 16 11 30 30 10 17 17 17 31 31 8 10 10 9 11 11 14 32 32 20 21 21 22 23 23 18 25 25 24 35 35 19 27 27 26 36 36 21 28 28 28 37 37 23 29 29 29 38 38 25 39 39 27 40 40 112.9078 127.1995 115.9295 116.8709 127.9399 117.8371 114.2221 117.5582 115.6392 126.8023 118.6268 125.0122 116.358 122.2545 114.0704 123.67 118.0669 120.8514 121.0816 120.5414 118.064 121.3943 123.5855 119.7753 116.6392 123.0972 120.964 115.9379 119.9361 119.9745 120.0895 119.1745 123.4131 117.4124 118.832 123.4175 117.7504 119.5424 117.9485 122.5091 119.2783 118.6977 122.0239 119.003 118.5821 122.4149 119.03 118.8461 122.1238 118.2637 118.598 123.1383 119.7773 119.9185 120.3041 118.1804 118.6618 123.1578 119.6561 119.9909 120.353 117.8845 121.3026 120.8129 117.9906 121.2569 120.7524 -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 = 0.0001|-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 = -0.0001|-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 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 41 41 18 18 33 33 15 15 33 33 19 19 34 34 16 16 34 34 13 13 15 15 12 12 15 15 12 12 13 13 14 14 16 16 12 12 16 16 12 12 14 14 5 5 10 10 11 11 31 31 8 8 21 21 8 8 20 20 9 9 23 23 9 9 22 22 1 1 18 18 18 18 35 35 2 2 19 19 19 19 36 36 3 3 21 21 20 20 37 37 4 4 23 23 22 22 38 5 5 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 13 13 13 13 14 14 14 14 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 13 13 15 15 15 15 18 18 18 18 16 16 16 16 19 19 19 19 12 12 12 12 13 13 13 13 15 15 15 15 12 12 12 12 14 14 14 14 16 16 16 16 17 17 17 17 17 17 17 17 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 25 25 25 25 24 24 24 24 27 27 27 27 26 26 26 26 28 28 28 28 28 28 28 28 29 29 29 29 29 29 29 10 17 6 10 6 10 20 21 20 21 7 11 7 11 22 23 22 23 11 30 11 30 5 17 5 17 6 8 6 8 10 30 10 30 17 31 17 31 7 9 7 9 14 32 14 32 13 32 13 32 1 25 1 25 24 35 24 35 2 27 2 27 26 36 26 36 28 37 28 37 3 28 3 28 29 38 29 38 4 29 4 29 25 39 25 39 24 39 24 39 27 40 27 40 26 40 26 -179.9142 -0.0338 -0.0981 179.9317 179.9483 -0.0219 179.8316 -0.2193 -0.2152 179.7339 -1.3945 178.9631 178.2297 -1.4127 -179.7877 0.2258 0.5767 -179.4098 0.0821 -179.1256 179.8828 0.6751 -179.9198 0.2001 0.3046 -179.5755 -0.1201 179.8513 179.6592 -0.3693 -0.379 178.7518 -179.7294 -0.5986 0.4005 -179.3954 179.8067 0.0108 173.9418 -6.4076 -5.4218 174.2288 179.946 -0.0605 -0.1772 179.8163 -0.1303 179.8762 179.6586 -0.3348 -0.024 179.9547 -179.9761 0.0026 -179.9549 0.0481 -0.005 179.998 -0.0123 179.9158 179.975 -0.0969 -179.89 0.1954 0.1234 -179.7913 179.9817 -0.0081 0.0027 -179.9871 -179.9903 0.0023 0.0066 179.9992 179.955 -0.0121 0.0266 -179.9405 179.9763 -0.0865 -0.112 179.8252 179.9956 0.0094 0.0029 -179.9832 -0.0054 179.9809 179.9844 -0.0294 179.9515 -0.0397 0.0146 -179.9766 0.0162 -179.9926 179.9832 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 458.03759999999977 AuxInfo=1/0/N:14,29,28,27,25,17,12,23,21,11,26,24,10,22,20,19,18,13,16,15,4,3,2,1,9,8,5,7,6/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,28.1,29.1/rA:41ClClClClOO1O1NNC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;;;;;;;;s10s11;s5s10;s11;s6s8s10;s7s9s11;s13s14;s8;s9;s1s18;s18;s2s19;s19;s3s21;s20;s4s23;s22;s24s25;s26s27;s12;s14;s17;s8;s9;s21;s23;s25;s27;s28;s29;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 9.906991 0.000000 6.203491 9.651077 0.000000 14.198284 6.202941 14.021845 0.000000 3.878021 8.175579 7.756463 11.108587 0.000000 5.256136 6.164151 4.843123 9.843145 4.105229 0.000000 9.762269 5.265967 10.827736 4.863196 6.353166 6.072140 0.000000 3.003956 7.493324 5.167289 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9.178466 7.146051 4.234341 4.174934 2.419697 4.946230 2.461546 2.477484 0.000000 6.448344 4.621255 7.766184 8.087813 3.705876 2.763821 3.722679 3.732293 2.932497 1.416736 1.412428 0.000000 4.746079 7.029394 8.133645 9.961050 1.404481 3.745308 5.061203 2.992638 5.150989 1.423620 2.829967 2.429004 0.000000 7.179059 6.391769 9.952012 7.824162 3.727771 5.048794 2.799296 5.202137 3.731736 2.849404 1.420291 2.436062 2.438755 0.000000 4.399425 5.876440 5.622827 10.453454 2.991172 1.272666 6.193043 1.392953 5.198638 1.513394 3.811881 2.480524 2.626476 4.358001 0.000000 8.884864 4.375364 10.104154 5.641741 5.738590 5.152978 1.270648 6.309245 1.396003 3.887764 1.506756 2.589857 4.334163 2.487529 5.067160 0.000000 5.963359 7.285355 9.493328 9.224938 2.451866 4.882229 4.200806 4.405292 4.908689 2.471319 2.451059 2.809760 1.414669 1.402261 3.903793 3.793773 0.000000 2.822141 7.907547 4.109496 12.937288 3.889307 2.951039 8.679478 1.411487 7.674227 3.832846 6.274923 4.986150 4.393458 6.606503 2.511978 7.575643 5.807963 0.000000 10.748854 2.814737 10.568015 4.105202 7.937909 6.098158 2.958646 7.882107 1.412189 5.744070 3.826200 4.328752 6.559750 4.999733 6.505266 2.523351 6.252210 8.936628 0.000000 1.832185 9.326901 4.589684 14.222848 4.260062 4.363957 9.793231 2.446624 8.970777 4.898367 7.375847 6.178487 5.128562 7.502424 3.773075 8.755119 6.511085 1.425492 10.269724 0.000000 4.133348 7.470639 2.776594 13.003516 5.148168 2.849651 9.130688 2.497729 7.787069 4.540276 6.806920 5.420189 5.408476 7.389605 3.039485 7.940350 6.795422 1.425119 8.922827 2.435890 0.000000 11.250427 1.833087 10.224566 4.589511 8.741340 6.222242 4.368558 8.270816 2.442292 6.404866 4.876585 5.041056 7.419980 6.173527 6.879840 3.776980 7.323774 9.159701 1.424759 10.550776 8.922894 0.000000 11.800193 4.129600 11.966749 2.775543 8.776822 7.399715 2.867245 9.036119 2.496775 6.759070 4.545739 5.356915 7.373567 5.456644 7.687979 3.055593 6.819018 10.166596 1.423277 11.460021 10.243393 2.438043 0.000000 4.600051 8.562976 1.821548 14.301843 6.328749 4.201447 10.526313 3.757288 9.122117 5.931664 8.210019 6.820786 6.732467 8.779282 4.438422 9.327863 8.134791 2.440806 10.209665 2.768141 1.403595 10.111993 11.555123 0.000000 2.780951 10.219684 4.093711 15.416141 5.652719 5.355104 11.109717 3.749159 10.152653 6.222986 8.694556 7.445488 6.525971 8.884197 4.984585 10.034380 7.912573 2.479726 11.404638 1.402747 2.836679 11.570857 12.645104 2.416278 0.000000 13.120118 4.601224 12.871778 1.821324 10.158741 8.524629 4.222313 10.296295 3.754769 8.085750 5.935161 6.672712 8.757654 6.858920 8.926542 4.454279 8.222955 11.368497 2.436457 12.696089 11.338945 2.768191 1.403997 12.606991 13.837546 0.000000 12.638744 2.790218 11.292242 4.095601 10.137051 7.546122 5.366097 9.646453 3.744952 7.806205 6.205270 6.438433 8.806672 7.449785 8.257564 4.992048 8.653254 10.493693 2.477397 11.895909 10.180697 1.402100 2.840074 11.318058 12.878120 2.418294 0.000000 4.107875 9.886869 2.784552 15.467612 6.578832 5.303832 11.460677 4.281048 10.235749 6.680111 9.082101 7.740747 7.244371 9.475674 5.271716 10.308589 8.657942 2.870731 11.391551 2.435832 2.472100 11.383549 12.703546 1.407550 1.413068 13.810225 12.623733 0.000000 13.537982 4.114212 12.604082 2.785434 10.802241 8.627227 5.320001 10.604809 4.276236 8.576920 6.672185 7.167683 9.424992 7.762903 9.213332 5.282874 9.068970 11.553007 2.865404 12.930943 11.349591 2.434260 2.472878 12.538401 13.981557 1.407773 1.413626 13.812127 0.000000 6.870395 3.687705 7.201108 7.958187 4.539308 2.284167 4.155702 3.930950 2.699116 2.116365 2.217471 1.097207 3.389668 3.458428 2.545089 2.903046 3.904556 4.984793 3.964971 6.306810 5.122902 4.393008 5.185864 6.485238 7.461174 6.390463 5.787290 7.553646 6.680491 0.000000 8.131017 6.902668 11.035514 7.360966 4.629271 6.105498 2.411237 6.282973 4.014074 3.943352 2.162622 3.418321 3.440713 1.094250 5.450594 2.632293 2.182283 7.690441 5.094061 8.552251 8.483565 6.399580 5.260310 9.873479 9.941440 6.628082 7.569221 10.560798 7.682427 4.361468 0.000000 6.119801 8.352542 10.295573 9.855648 2.695209 5.867710 4.841568 5.079704 5.869708 3.462047 3.445427 3.906974 2.180868 2.170938 4.801629 4.658391 1.097220 6.437764 7.166129 6.948507 7.548818 8.305072 7.601098 8.836597 8.345024 8.998237 9.604900 9.222865 9.931454 5.001494 2.522428 0.000000 2.489302 7.910587 6.163787 12.029765 1.799190 3.234105 7.365743 1.034164 6.882470 2.558870 4.972169 3.960282 2.537385 4.938032 2.066304 6.429617 3.918053 2.093158 8.261779 2.593883 3.399420 8.800140 9.315059 4.533942 3.994626 10.631121 10.195330 4.809736 11.060778 4.412786 5.971401 4.413576 0.000000 8.782887 2.421534 8.670440 6.129211 6.205541 4.057459 3.236878 5.863909 1.024467 3.872126 2.573074 2.507211 4.900444 3.976301 4.479076 2.081829 4.945327 6.888027 2.056923 8.229333 6.891275 2.539079 3.368850 8.199168 9.353233 4.493293 3.939473 9.354349 4.758310 1.945041 4.497540 5.987674 6.310485 0.000000 4.992556 6.431429 2.924656 12.120317 5.349709 2.115188 8.493970 2.735191 6.966585 4.227778 6.267767 4.855914 5.322729 7.031369 2.735320 7.264543 6.636943 2.171199 8.026903 3.424335 1.090905 7.936119 9.380058 2.187247 3.927567 10.420197 9.163042 3.463477 10.363004 4.377608 8.112598 7.503045 3.755074 6.028084 0.000000 11.639183 4.985472 12.382907 2.924703 8.444131 7.621306 2.139265 9.022873 2.736428 6.633690 4.246097 5.291301 7.045390 4.909965 7.731686 2.755614 6.307933 10.241395 2.171114 11.468326 10.466271 3.426345 1.090835 11.819829 12.715979 2.188588 3.930884 12.893414 3.464769 5.344345 4.529910 6.980102 9.182103 3.739044 9.678393 0.000000 2.885832 11.287410 4.963931 16.374167 6.177994 6.389952 11.954244 4.612655 11.115479 7.060681 9.537621 8.343700 7.199659 9.610245 5.921171 10.921445 8.544104 3.462400 12.394800 2.166328 3.929910 12.608157 13.607542 3.415849 1.093336 14.825865 13.927942 2.179744 15.010236 8.436939 10.639689 8.862621 4.672354 10.346554 5.020763 13.632397 0.000000 13.096955 2.902245 11.198030 4.965754 10.801936 7.863633 6.399257 10.071519 4.608443 8.419058 7.037654 7.105119 9.515647 8.339484 8.701789 5.926571 9.481748 10.801505 3.460826 12.220512 10.349387 2.166418 3.933191 11.398549 13.115058 3.417674 1.093213 12.745695 2.180667 6.336894 8.536384 10.469896 10.702437 4.616471 9.295262 5.023963 14.185200 0.000000 4.965287 10.740105 2.923894 16.455641 7.639474 6.309105 12.527608 5.373522 11.246102 7.767301 10.158072 8.806430 8.333687 10.567494 6.346201 11.363972 9.746609 3.963189 12.368451 3.431160 3.459477 12.294931 13.699559 2.184635 2.184457 14.775315 13.500580 1.092494 14.722362 8.578304 11.653027 10.296992 5.883924 10.343698 4.364740 13.922133 2.524375 13.565536 0.000000 14.611304 4.974605 13.466774 2.924681 11.894739 9.645077 6.327057 11.663645 5.368813 9.663299 7.760258 8.255940 10.517451 8.831582 10.271097 6.358058 10.148641 12.582825 3.957965 13.970287 12.329343 3.429612 3.459977 13.486241 14.995755 2.184447 2.184409 14.782011 1.092602 7.746685 8.711733 10.997127 12.138019 5.831684 11.323074 4.365869 16.033814 2.524738 15.670214 0.000000 3.828670 9.014976 8.818844 11.726653 0.987364 5.238356 6.719042 3.597522 7.115230 3.276443 4.715556 4.433274 2.006745 3.926537 3.974877 6.183716 2.532704 4.735808 8.515196 4.905762 6.051208 9.418361 9.239031 7.171911 6.258982 10.637580 10.800537 7.300114 11.375830 5.356419 4.660356 2.348049 2.655233 6.904009 6.311333 8.802919 6.651672 11.520102 8.331954 12.466633 0.000000 0.2243807 0.0455946 0.0379402 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= 308 308 308 308 308 MxSgAt= 41 MxSgA2= 41. 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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= 23005 NPrTT= 115122 LenC2= 16059 LenP2D= 47479. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 346 RedAO= T EigKep= 4.34D-04 NBF= 346 NBsUse= 346 1.00D-06 EigRej= -1.00D+00 NBFU= 346 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= 305 305 305 306 306 MxSgAt= 41 MxSgA2= 41. 1 Closed 1 0 1 -2942.48773596024 -2942.32576398924 0.161971971002 -2942.78428829901 -0.458524309768 -2942.81724985534 -0.032961556331 -2943.01147580109 -0.194225945751 -2943.01495193993 -0.003476138838 -2943.01593892405 -0.000986984116 -2943.01643389397 -0.000494969922 -2943.01646481081 -0.000030916844 -2943.01661537330 -0.000150562490 -2943.01663093517 -0.000015561874 -2943.01662594266 0.000004992516 -2943.01663215757 -0.000006214907 -2943.01663231308 -0.000000155515 -2943.01663231567 -0.000000002587 -2943.01663231594 -0.000000000276 -2943.01663231594 0.000000000000 -2943.01663231595 -0.000000000006 -2943.01663232 18 2.934204920127e+03 -1.302625779276e+04 4.108336213397e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 381932 IEndB= 381932 NGot= 402653184 MDV= 402407955 LenX= 402407955 LenY= 402287798 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. 8.01354638e-01 1.50618284e+00 -1.67708746e+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 17 17 17 17 8 8 8 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 -0.001829931 0.042759303 -0.024570156 0.034781901 -0.017212582 -0.031370412 0.000503583 -0.039399271 0.023210794 -0.030777408 0.016944090 0.029127343 0.028510587 0.016804227 -0.009976441 -0.017101447 -0.058541313 0.037390648 -0.039430198 0.045124576 0.044392629 0.003695964 -0.001703972 -0.001118767 -0.002229276 -0.001360269 0.003192761 -0.005173171 -0.002889019 0.001979028 -0.008064275 0.002035046 0.001306686 -0.001364588 -0.010368027 -0.001028064 -0.009568002 -0.000836419 -0.000181779 -0.010253183 0.005757459 0.001913263 0.025115517 0.051791387 -0.037832937 0.032455924 -0.046305253 -0.045169615 0.002341548 -0.000873423 0.000781904 -0.013691671 0.009610914 0.000258351 0.013699310 0.005309107 -0.002489944 0.000363923 -0.027421323 0.016285923 -0.009113538 -0.006532694 0.008841572 -0.021965605 0.012218739 0.020654781 0.000354299 0.010821558 0.008402771 0.002038553 0.022209512 -0.013969822 0.005700102 0.001278274 -0.003585373 0.016319707 -0.011293157 -0.017099345 -0.002042683 -0.005750827 -0.003268042 0.006754816 -0.004397248 -0.000918296 -0.006775875 -0.004413520 0.000296980 0.002546328 0.002950991 -0.000595567 0.000284192 -0.001129058 0.000587158 0.001817057 0.005712519 -0.001652910 -0.002154767 -0.001546838 0.005208638 -0.001663842 0.001098762 0.001209483 0.005491923 0.003922260 -0.005429000 -0.000005507 -0.006272881 -0.004973887 0.000347123 0.000844301 -0.000658500 0.000484783 -0.000522790 -0.000663583 0.002090653 -0.001699969 -0.000090397 -0.002312904 -0.001085271 0.000350500 -0.000179920 -0.005637903 0.001251622 0.058541313 0.017181660 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -2943.05195924579 -2943.05196366256 -0.000004416771 -2943.05220073398 -0.000237071423 -2943.05221288064 -0.000012146658 -2943.05220912340 0.000003757247 -2943.05221370109 -0.000004577695 -2943.05221387051 -0.000000169422 -2943.05221387429 -0.000000003781 -2943.05221387449 -0.000000000195 -2943.05221387461 -0.000000000126 -2943.05221387460 0.000000000014 -2943.05221387 11 2.932627396106e+03 -1.296612203155e+04 4.079077281072e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 381932 IEndB= 381932 NGot= 402653184 MDV= 402407955 LenX= 402407955 LenY= 402287798 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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5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 25 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 26 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 27 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 28 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 29 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 30 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 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 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 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|27 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|28 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|29 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|30 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 0.74383 1.22402 0.97479 1.00980 1.08772 0.93253 1.80255 1.78226 1.80270 0.22720 0.22895 0.22783 0.92152 0.66177 0.91723 0.95364 0.58335 0.98084 0.74384 1.22400 0.97494 1.00969 1.08904 0.93733 1.78896 1.79627 1.80206 0.22825 0.22773 0.22778 0.74894 0.84126 0.91009 0.69402 0.83887 0.96207 0.74383 1.22402 0.97469 1.01016 1.08923 0.92916 1.80329 1.78173 1.80246 0.22718 0.22895 0.22786 0.93119 0.65583 0.91394 0.96402 0.56281 0.97850 0.74384 1.22402 0.97469 1.01016 1.08934 0.92910 1.78855 1.79727 1.80165 0.22841 0.22765 0.22790 0.74277 0.85452 0.90383 0.68847 0.85353 0.96260 1.13223 0.85956 0.93770 0.90265 1.08754 1.07801 1.31000 0.34649 0.31885 0.52894 1.13250 0.85920 0.97015 0.87006 1.28052 1.06214 1.03832 0.43582 0.23865 0.39320 1.13251 0.85919 0.97137 0.86773 1.18920 1.16320 1.02690 0.33963 0.33577 0.38368 1.15912 0.83107 0.82205 0.76584 0.96517 1.02880 1.13399 0.10658 0.21246 0.45967 1.15910 0.83111 0.82020 0.75815 0.98754 0.99161 1.15075 0.18198 0.13694 0.45988 1.17429 0.81382 0.74505 0.50155 0.91673 0.88523 0.82269 -0.04119 -0.12554 0.24013 1.17431 0.81385 0.74767 0.48969 0.89229 0.92264 0.80502 -0.09051 -0.27780 0.23335 1.17436 0.81383 0.74811 0.63295 0.91062 0.96626 0.73558 0.07662 0.13324 0.21516 1.17447 0.81381 0.77294 0.35329 0.76960 0.94826 0.80250 0.00335 -0.08374 0.18661 1.17441 0.81397 0.75770 0.56950 0.93960 0.93859 0.72203 0.08161 0.13516 0.19894 1.17450 0.81392 0.78496 0.25884 0.85773 0.88222 0.75383 0.11665 0.05543 0.16526 1.17451 0.81393 0.78791 0.25083 0.91031 0.83215 0.75037 0.06379 0.12280 0.16321 1.17431 0.81410 0.74416 0.54929 0.91207 0.92312 0.80734 0.07030 0.13254 0.26604 1.17435 0.81407 0.76478 0.27132 0.85300 0.90679 0.82147 -0.22167 -0.22005 0.18392 1.17435 0.81407 0.76497 0.26501 0.85314 0.90302 0.82570 -0.10550 -0.34037 0.17764 1.17443 0.81389 0.73525 0.75521 0.94062 0.73503 0.87178 0.13971 -0.00855 0.26397 1.17432 0.81401 0.75103 0.54894 0.96623 0.88629 0.78244 0.10513 0.01348 0.21794 1.17442 0.81390 0.73452 0.75626 0.81391 0.86951 0.86676 0.08831 0.05166 0.25811 1.17432 0.81402 0.75086 0.54705 0.87304 0.97843 0.78442 -0.07536 0.20564 0.20920 1.17449 0.81393 0.74709 0.67522 0.95198 0.75855 0.82562 -0.02826 -0.05757 0.24781 1.17438 0.81409 0.75567 0.51009 0.93033 0.91235 0.77553 0.09694 -0.00101 0.22666 1.17449 0.81393 0.74740 0.67306 0.81904 0.89623 0.82064 -0.04687 -0.03280 0.24111 1.17438 0.81409 0.75584 0.51109 0.89017 0.95141 0.77647 -0.04691 0.15091 0.21701 1.17436 0.81411 0.75254 0.52841 0.92232 0.91245 0.78643 0.07859 0.06183 0.22722 1.17436 0.81412 0.75254 0.52843 0.93451 0.89720 0.78932 0.15050 -0.00950 0.22489 0.50833 0.23074 0.50690 0.20663 0.51142 0.25864 0.46767 0.12444 0.48788 0.18217 0.49748 0.16029 0.49774 0.16180 0.51033 0.23013 0.51012 0.22892 0.51026 0.22588 0.51011 0.22571 0.47273 0.13680 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 Cl Cl Cl Cl O O O 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 -0.062541 -0.045155 -0.048853 -0.048289 -0.501962 -0.280559 -0.269184 -0.484756 -0.477269 0.067253 0.289490 -0.406741 0.258913 -0.331514 0.136655 0.130201 -0.393262 0.652030 0.667972 -0.421332 -0.259808 -0.427353 -0.261612 -0.108852 -0.195017 -0.106234 -0.194458 -0.258273 -0.256377 0.260939 0.286470 0.229939 0.407889 0.329953 0.342223 0.340456 0.259540 0.260968 0.263863 0.264178 0.390469 0.00000 1.30310095e+00 1.39294718e+00 -3.66140420e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 3.3122 3.5405 -0.9306 4.9368 -194.6250 -178.3413 -200.4256 29.9316 0.3470 -4.7072 -3.4944 12.7893 -9.2949 29.9316 0.3470 -4.7072 322.4380 231.5556 24.4565 13.3850 -86.1920 -36.9954 31.7975 35.9289 2.7614 15.0985 -26011.9639 -5067.9232 -736.9409 1024.8347 1652.6336 928.2312 -159.0212 1866.4605 -70.9677 -5218.5358 -4765.2329 -1095.2554 -94.1926 571.6509 131.8067 0 -2943.0522139 5.681E-9 1.45E-5 -2.5979785,9.50854,-6.9105616,22.2534128,0.2579989,-3.4996576 C01 [X(C20H12Cl4N2O3)] 1.3031009 1.3929472 -0.3661404 @ 0.000005489 0.000020843 -0.000003599 0.000010156 -0.000002895 -0.000003446 -0.000000067 -0.000014871 0.000001509 -0.000006282 0.000003945 0.000000435 -0.000008303 -0.000008367 -0.000012226 -0.000005005 0.000036877 -0.000010282 0.000045599 -0.000008329 0.000000922 0.000030824 0.000011526 -0.000003924 0.000015729 -0.000041714 0.000002584 0.000000070 -0.000019511 0.000003507 -0.000018505 -0.000021025 0.000012061 0.000032409 -0.000003326 -0.000004888 0.000011357 0.000015863 -0.000004086 0.000016079 0.000015793 -0.000007477 -0.000056239 -0.000025228 0.000021773 -0.000010144 0.000066173 -0.000015283 -0.000012905 -0.000015442 0.000004364 -0.000013496 0.000016166 -0.000007236 -0.000006694 0.000006698 0.000002725 0.000001064 -0.000031875 0.000005092 0.000008155 -0.000015866 0.000000708 -0.000004561 0.000028961 0.000004519 -0.000021987 -0.000017888 0.000006253 0.000000610 0.000022135 -0.000002244 0.000004290 -0.000001764 -0.000000667 0.000009118 -0.000002325 -0.000001200 -0.000006602 0.000000083 -0.000000271 -0.000000800 0.000004306 -0.000003667 0.000001703 -0.000007340 -0.000004094 -0.000016225 0.000000309 0.000000760 -0.000004930 0.000002583 0.000000638 0.000001731 0.000002249 -0.000000074 0.000000540 -0.000009597 0.000014998 -0.000000130 -0.000002207 0.000000912 0.000002329 0.000001073 -0.000004114 -0.000002495 -0.000005451 -0.000001834 -0.000000418 -0.000001080 -0.000000271 0.000001796 0.000000901 -0.000001301 -0.000000708 -0.000004440 0.000002537 -0.000002826 0.000002913 0.000002304 0.000000275 0.000001146 0.000003580 458.03759999999977 AuxInfo=1/0/N:14,29,28,27,25,17,12,23,21,11,26,24,10,22,20,19,18,13,16,15,4,3,2,1,9,8,5,7,6/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,28.1,29.1/rA:41ClClClClOO1O1NNC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;;;;;;;;s10s11;s5s10;s11;s6s8s10;s7s9s11;s13s14;s8;s9;s1s18;s18;s2s19;s19;s3s21;s20;s4s23;s22;s24s25;s26s27;s12;s14;s17;s8;s9;s21;s23;s25;s27;s28;s29;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2076 CBGUSER 000213235 EM64L-G09RevD.01 17-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 117 C1[X(C20H12Cl4N2O3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 458.03759999999977 0 1 AuxInfo=1/0/N:14,29,28,27,25,17,12,23,21,11,26,24,10,22,20,19,18,13,16,15,4,3,2,1,9,8,5,7,6/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,28.1,29.1/rA:41ClClClClOO1O1NNC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;;;;;;;;s10s11;s5s10;s11;s6s8s10;s7s9s11;s13s14;s8;s9;s1s18;s18;s2s19;s19;s3s21;s20;s4s23;s22;s24s25;s26s27;s12;s14;s17;s8;s9;s21;s23;s25;s27;s28;s29;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-31077.inp" -scrdir="/scratch/" chk=000213235-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 000213235 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 35 35 35 35 16 16 16 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 34.9688527 34.9688527 34.9688527 34.9688527 15.9949146 15.9949146 15.9949146 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 3 3 3 3 0 0 0 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000091 0.000033 0.131783 0.027081 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.532550e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 3011.3652195009 346 792 346 119 119 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 41 41 41 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 0 458.03759999999977 AuxInfo=1/0/N:14,29,28,27,25,17,12,23,21,11,26,24,10,22,20,19,18,13,16,15,4,3,2,1,9,8,5,7,6/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,28.1,29.1/rA:41ClClClClOO1O1NNC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;;;;;;;;s10s11;s5s10;s11;s6s8s10;s7s9s11;s13s14;s8;s9;s1s18;s18;s2s19;s19;s3s21;s20;s4s23;s22;s24s25;s26s27;s12;s14;s17;s8;s9;s21;s23;s25;s27;s28;s29;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 10.254545 0.000000 6.421574 8.520778 0.000000 14.504674 6.422547 14.636895 0.000000 3.515423 8.209507 7.924169 11.362341 0.000000 5.359420 4.981074 5.005451 10.165026 4.258093 0.000000 9.760695 5.338258 11.351873 5.031774 6.435935 6.379395 0.000000 3.038529 7.222389 5.272839 11.792084 2.663311 2.349749 7.362849 0.000000 9.371242 3.016852 9.658289 5.271026 6.526276 4.938120 2.345338 6.554679 0.000000 5.041169 5.790637 7.131511 9.471360 2.425026 2.413087 4.895601 2.474083 4.348177 0.000000 7.404400 4.981059 9.178467 7.146051 4.234341 4.174934 2.419696 4.946230 2.461546 2.477484 0.000000 6.448343 4.621255 7.766184 8.087813 3.705875 2.763820 3.722679 3.732293 2.932497 1.416736 1.412428 0.000000 4.746079 7.029395 8.133645 9.961050 1.404481 3.745308 5.061202 2.992639 5.150988 1.423620 2.829967 2.429004 0.000000 7.179059 6.391770 9.952011 7.824162 3.727770 5.048794 2.799297 5.202137 3.731737 2.849404 1.420291 2.436062 2.438754 0.000000 4.399425 5.876440 5.622827 10.453453 2.991172 1.272666 6.193042 1.392954 5.198638 1.513393 3.811881 2.480524 2.626477 4.358000 0.000000 8.884863 4.375364 10.104154 5.641741 5.738590 5.152977 1.270648 6.309245 1.396004 3.887763 1.506755 2.589857 4.334162 2.487529 5.067160 0.000000 5.963360 7.285355 9.493328 9.224937 2.451866 4.882229 4.200805 4.405292 4.908689 2.471319 2.451058 2.809759 1.414669 1.402260 3.903793 3.793772 0.000000 2.822140 7.907548 4.109496 12.937288 3.889307 2.951040 8.679478 1.411487 7.674227 3.832846 6.274923 4.986149 4.393459 6.606503 2.511979 7.575643 5.807964 0.000000 10.748854 2.814737 10.568016 4.105202 7.937909 6.098158 2.958646 7.882107 1.412190 5.744070 3.826200 4.328753 6.559750 4.999733 6.505265 2.523351 6.252209 8.936628 0.000000 1.832184 9.326901 4.589684 14.222847 4.260062 4.363957 9.793230 2.446624 8.970776 4.898366 7.375847 6.178486 5.128562 7.502423 3.773075 8.755118 6.511084 1.425492 10.269724 0.000000 4.133347 7.470640 2.776594 13.003516 5.148168 2.849652 9.130688 2.497728 7.787069 4.540276 6.806921 5.420189 5.408476 7.389605 3.039485 7.940350 6.795422 1.425118 8.922827 2.435889 0.000000 11.250427 1.833087 10.224566 4.589510 8.741340 6.222242 4.368558 8.270816 2.442292 6.404866 4.876585 5.041056 7.419980 6.173527 6.879839 3.776980 7.323773 9.159701 1.424759 10.550776 8.922894 0.000000 11.800192 4.129600 11.966748 2.775543 8.776821 7.399714 2.867245 9.036119 2.496775 6.759070 4.545738 5.356915 7.373566 5.456644 7.687978 3.055593 6.819017 10.166596 1.423277 11.460020 10.243393 2.438043 0.000000 4.600050 8.562976 1.821548 14.301842 6.328749 4.201447 10.526312 3.757288 9.122116 5.931664 8.210020 6.820786 6.732467 8.779282 4.438422 9.327863 8.134790 2.440806 10.209665 2.768141 1.403594 10.111993 11.555122 0.000000 2.780951 10.219684 4.093711 15.416140 5.652720 5.355104 11.109716 3.749158 10.152652 6.222986 8.694556 7.445487 6.525971 8.884196 4.984585 10.034379 7.912573 2.479725 11.404638 1.402747 2.836678 11.570856 12.645104 2.416277 0.000000 13.120118 4.601224 12.871778 1.821324 10.158740 8.524628 4.222313 10.296295 3.754768 8.085750 5.935160 6.672712 8.757654 6.858920 8.926541 4.454279 8.222954 11.368497 2.436457 12.696088 11.338945 2.768191 1.403997 12.606991 13.837545 0.000000 12.638744 2.790218 11.292241 4.095602 10.137051 7.546122 5.366098 9.646453 3.744952 7.806205 6.205270 6.438433 8.806673 7.449786 8.257564 4.992048 8.653254 10.493693 2.477397 11.895909 10.180697 1.402100 2.840075 11.318057 12.878119 2.418295 0.000000 4.107875 9.886869 2.784552 15.467611 6.578832 5.303833 11.460677 4.281048 10.235748 6.680111 9.082101 7.740746 7.244371 9.475673 5.271716 10.308588 8.657942 2.870731 11.391551 2.435833 2.472100 11.383548 12.703546 1.407550 1.413068 13.810224 12.623733 0.000000 13.537982 4.114212 12.604082 2.785434 10.802241 8.627226 5.320001 10.604809 4.276235 8.576919 6.672185 7.167682 9.424992 7.762903 9.213331 5.282874 9.068969 11.553007 2.865403 12.930942 11.349591 2.434260 2.472879 12.538400 13.981556 1.407774 1.413626 13.812127 0.000000 6.870395 3.687705 7.201108 7.958186 4.539309 2.284167 4.155701 3.930951 2.699116 2.116365 2.217472 1.097208 3.389669 3.458428 2.545089 2.903046 3.904556 4.984793 3.964972 6.306809 5.122902 4.393008 5.185864 6.485238 7.461173 6.390463 5.787290 7.553646 6.680490 0.000000 8.131017 6.902668 11.035513 7.360966 4.629270 6.105497 2.411237 6.282973 4.014074 3.943352 2.162621 3.418321 3.440713 1.094250 5.450594 2.632292 2.182282 7.690441 5.094061 8.552251 8.483564 6.399579 5.260310 9.873478 9.941440 6.628082 7.569221 10.560798 7.682427 4.361468 0.000000 6.119801 8.352543 10.295573 9.855648 2.695209 5.867710 4.841568 5.079705 5.869709 3.462047 3.445428 3.906974 2.180868 2.170938 4.801629 4.658391 1.097220 6.437765 7.166130 6.948506 7.548818 8.305072 7.601098 8.836597 8.345024 8.998237 9.604900 9.222865 9.931454 5.001495 2.522428 0.000000 2.489302 7.910588 6.163787 12.029764 1.799190 3.234105 7.365742 1.034164 6.882470 2.558870 4.972169 3.960281 2.537385 4.938031 2.066304 6.429616 3.918053 2.093159 8.261779 2.593883 3.399421 8.800139 9.315058 4.533943 3.994627 10.631120 10.195330 4.809737 11.060777 4.412786 5.971401 4.413575 0.000000 8.782887 2.421534 8.670441 6.129210 6.205542 4.057459 3.236879 5.863910 1.024467 3.872127 2.573074 2.507212 4.900444 3.976301 4.479076 2.081829 4.945327 6.888028 2.056923 8.229333 6.891275 2.539079 3.368849 8.199167 9.353233 4.493292 3.939473 9.354349 4.758309 1.945041 4.497540 5.987675 6.310486 0.000000 4.992556 6.431430 2.924655 12.120317 5.349710 2.115189 8.493971 2.735191 6.966586 4.227779 6.267768 4.855914 5.322730 7.031370 2.735321 7.264543 6.636944 2.171199 8.026904 3.424335 1.090905 7.936119 9.380059 2.187246 3.927566 10.420197 9.163043 3.463477 10.363004 4.377608 8.112598 7.503046 3.755075 6.028084 0.000000 11.639183 4.985472 12.382907 2.924702 8.444131 7.621305 2.139265 9.022873 2.736428 6.633690 4.246096 5.291301 7.045390 4.909966 7.731686 2.755615 6.307933 10.241396 2.171113 11.468326 10.466271 3.426345 1.090835 11.819829 12.715978 2.188587 3.930885 12.893414 3.464768 5.344345 4.529910 6.980103 9.182103 3.739044 9.678394 0.000000 2.885832 11.287410 4.963931 16.374166 6.177994 6.389952 11.954243 4.612654 11.115478 7.060681 9.537621 8.343699 7.199659 9.610244 5.921171 10.921444 8.544104 3.462399 12.394799 2.166328 3.929909 12.608156 13.607541 3.415849 1.093336 14.825864 13.927941 2.179744 15.010235 8.436939 10.639688 8.862621 4.672354 10.346554 5.020762 13.632396 0.000000 13.096955 2.902245 11.198030 4.965754 10.801936 7.863633 6.399257 10.071520 4.608443 8.419058 7.037654 7.105119 9.515647 8.339485 8.701788 5.926571 9.481747 10.801505 3.460826 12.220512 10.349387 2.166419 3.933192 11.398549 13.115057 3.417674 1.093212 12.745695 2.180667 6.336894 8.536384 10.469896 10.702436 4.616470 9.295262 5.023963 14.185200 0.000000 4.965287 10.740106 2.923895 16.455641 7.639474 6.309105 12.527608 5.373522 11.246102 7.767301 10.158073 8.806430 8.333687 10.567494 6.346201 11.363972 9.746610 3.963189 12.368452 3.431160 3.459477 12.294931 13.699559 2.184636 2.184457 14.775315 13.500580 1.092494 14.722362 8.578305 11.653027 10.296992 5.883925 10.343698 4.364740 13.922133 2.524375 13.565536 0.000000 14.611303 4.974604 13.466774 2.924680 11.894738 9.645076 6.327057 11.663645 5.368812 9.663298 7.760257 8.255940 10.517450 8.831581 10.271096 6.358058 10.148640 12.582825 3.957964 13.970286 12.329343 3.429612 3.459977 13.486240 14.995754 2.184447 2.184409 14.782010 1.092602 7.746685 8.711732 10.997127 12.138018 5.831683 11.323074 4.365868 16.033813 2.524738 15.670214 0.000000 3.828670 9.014976 8.818844 11.726652 0.987364 5.238356 6.719042 3.597522 7.115230 3.276443 4.715556 4.433273 2.006745 3.926536 3.974877 6.183715 2.532704 4.735808 8.515196 4.905762 6.051208 9.418361 9.239030 7.171912 6.258983 10.637579 10.800537 7.300115 11.375830 5.356419 4.660356 2.348048 2.655233 6.904010 6.311334 8.802919 6.651672 11.520101 8.331954 12.466632 0.000000 C20H12Cl4N2O3 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 0 458.03759999999977 AuxInfo=1/0/N:14,29,28,27,25,17,12,23,21,11,26,24,10,22,20,19,18,13,16,15,4,3,2,1,9,8,5,7,6/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,28.1,29.1/rA:41ClClClClOO1O1NNC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;;;;;;;;s10s11;s5s10;s11;s6s8s10;s7s9s11;s13s14;s8;s9;s1s18;s18;s2s19;s19;s3s21;s20;s4s23;s22;s24s25;s26s27;s12;s14;s17;s8;s9;s21;s23;s25;s27;s28;s29;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2243806 0.0455947 0.0379402 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= 23005 NPrTT= 115122 LenC2= 16059 LenP2D= 47479. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 346 RedAO= T EigKep= 4.34D-04 NBF= 346 NBsUse= 346 1.00D-06 EigRej= -1.00D+00 NBFU= 346 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= 305 305 305 305 305 MxSgAt= 41 MxSgA2= 41. 1 Closed 1 0 1 -2942.54607828240 -2941.55500391597 0.991074366433 -2942.46780934066 -0.912805424698 -2942.92661798015 -0.458808639482 -2942.99292025807 -0.066302277927 -2943.04382558207 -0.050905323993 -2943.05006956541 -0.006243983347 -2943.05168032539 -0.001610759980 -2943.05201578530 -0.000335459905 -2943.05203480556 -0.000019020263 -2943.05220063587 -0.000165830304 -2943.05221040101 -0.000009765145 -2943.05220238137 0.000008019640 -2943.05221554959 -0.000013168221 -2943.05221628802 -0.000000738431 -2943.05221630157 -0.000000013544 -2943.05221630242 -0.000000000857 -2943.05221630246 -0.000000000035 -2943.05221630239 0.000000000075 -2943.05221630 19 2.932627207346e+03 -1.296612119404e+04 4.079076550888e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 382492 IEndB= 382492 NGot= 402653184 MDV= 402407395 LenX= 402407395 LenY= 402287238 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= 41. Will process 42 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111 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= 402652424 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= 126 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= 126 NMatS0= 126 NMatT0= 0 NMatD0= 126 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 126 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 124 vectors produced by pass 0 Test12= 2.70D-14 1.00D-09 XBig12= 1.08D+03 1.10D+01. AX will form 124 AO Fock derivatives at one time. 124 vectors produced by pass 1 Test12= 2.70D-14 1.00D-09 XBig12= 3.38D+02 3.67D+00. 123 vectors produced by pass 2 Test12= 2.70D-14 1.00D-09 XBig12= 1.69D+00 1.64D-01. 123 vectors produced by pass 3 Test12= 2.70D-14 1.00D-09 XBig12= 1.86D-03 3.96D-03. 120 vectors produced by pass 4 Test12= 2.70D-14 1.00D-09 XBig12= 8.82D-07 6.76D-05. 34 vectors produced by pass 5 Test12= 2.70D-14 1.00D-09 XBig12= 1.30D-10 1.13D-06. 2 vectors produced by pass 6 Test12= 2.70D-14 1.00D-09 XBig12= 3.05D-14 2.18D-08. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 650 with 126 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 316.34 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 491.640 8.098 356.130 5.945 0.699 101.264 816.466 8.798 749.752 16.323 3.323 150.725 (Enter /mnt/data/applications/G09/g09/l716.exe) PT7680.800S 2017-11-17T11:18:56.000+01:00 -100.72842 -100.72704 -100.70776 -100.70750 -18.84589 -18.75812 -18.75718 -14.06429 -14.05665 -10.03139 -10.03033 -10.01764 -9.98914 -9.98765 -9.98558 -9.98546 -9.97944 -9.97903 -9.95573 -9.94831 -9.94725 -9.94558 -9.94299 -9.94029 -9.94018 -9.93377 -9.93376 -9.92844 -9.92745 -9.20729 -9.20605 -9.18676 -9.18651 -7.03284 -7.03166 -7.01954 -7.01898 -7.01809 -7.01786 -7.01264 -7.01238 -6.99878 -6.99853 -6.99834 -6.99809 -1.02324 -0.97332 -0.97176 -0.89168 -0.88655 -0.82793 -0.82622 -0.81749 -0.80363 -0.80302 -0.76005 -0.75909 -0.73672 -0.72743 -0.70633 -0.70331 -0.67264 -0.67204 -0.63069 -0.62467 -0.60763 -0.58981 -0.57363 -0.56237 -0.55529 -0.54250 -0.53832 -0.51521 -0.49901 -0.49510 -0.46659 -0.46480 -0.45373 -0.44377 -0.44181 -0.43721 -0.42223 -0.42098 -0.41399 -0.41166 -0.40940 -0.40617 -0.40151 -0.40023 -0.39457 -0.38216 -0.37249 -0.36888 -0.36696 -0.36538 -0.35975 -0.35914 -0.34451 -0.34374 -0.33291 -0.33225 -0.32889 -0.32545 -0.30149 -0.29656 -0.29588 -0.29458 -0.27773 -0.27708 -0.27334 -0.27307 -0.26236 -0.24282 -0.23417 -0.23354 -0.23127 -0.22718 -0.21629 -0.21576 -0.10648 -0.09858 -0.06194 -0.06135 -0.05845 -0.05142 -0.04095 -0.04068 -0.02123 -0.01956 -0.01940 -0.00831 0.01664 0.04760 0.07057 0.07773 0.08251 0.09752 0.10548 0.10711 0.11127 0.12619 0.12784 0.13331 0.13596 0.14103 0.14996 0.15383 0.16164 0.16438 0.17979 0.18165 0.19001 0.19209 0.19529 0.19846 0.20376 0.21357 0.21737 0.22487 0.23243 0.23913 0.24320 0.24659 0.25403 0.25660 0.26382 0.27112 0.27469 0.27755 0.28755 0.29368 0.29481 0.30481 0.31173 0.31326 0.31861 0.32099 0.32638 0.32649 0.33025 0.33243 0.33896 0.34247 0.34927 0.35142 0.35507 0.35682 0.35876 0.36150 0.36462 0.36851 0.37320 0.37620 0.37914 0.37964 0.38508 0.38907 0.39100 0.39306 0.39335 0.40255 0.40430 0.41025 0.41809 0.43199 0.43739 0.44462 0.45071 0.45967 0.47758 0.47994 0.48157 0.48502 0.49189 0.49622 0.50525 0.51009 0.51583 0.51991 0.52768 0.53849 0.55796 0.56368 0.57473 0.58262 0.58689 0.58928 0.59745 0.60492 0.61660 0.62456 0.63086 0.63467 0.65333 0.66346 0.67198 0.68291 0.68422 0.68603 0.68660 0.68867 0.69813 0.70296 0.70486 0.71758 0.72479 0.73781 0.76891 0.77415 0.77691 0.77964 0.78418 0.79303 0.80159 0.82192 0.84245 0.85132 0.86334 0.87874 0.88640 0.89464 0.91340 0.92463 0.93340 0.93454 0.94622 0.95382 0.95967 0.96602 0.97555 1.00743 1.01895 1.02673 1.03711 1.03989 1.07073 1.07907 1.08990 1.12914 1.13284 1.14045 1.15987 1.16615 1.17738 1.18109 1.19670 1.21560 1.23026 1.25856 1.28326 1.31746 1.35350 1.36898 1.39488 1.42568 1.44146 1.45365 1.47743 1.68999 1.71454 1.73896 5.85438 5.85479 5.87062 5.87085 5.88954 5.89133 5.90231 5.90360 5.90793 5.90864 5.91605 5.92175 8.80308 8.81381 8.85298 8.85642 22.21443 22.26309 22.30910 22.47485 22.49602 22.50469 22.52000 22.55873 22.55938 22.57264 22.59509 22.62910 22.63093 22.66109 22.66499 22.67302 22.69575 22.75303 22.75552 22.76483 31.49645 31.50714 41.47079 41.54527 41.55357 217.70564 217.71747 217.75980 217.76334 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 Cl Cl Cl Cl O O O 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 -0.062524 -0.045192 -0.048823 -0.048323 -0.501919 -0.280499 -0.269091 -0.484637 -0.477130 0.067275 0.289487 -0.406623 0.258838 -0.331614 0.136544 0.129970 -0.393206 0.651914 0.667860 -0.421375 -0.259764 -0.427236 -0.261557 -0.108900 -0.194864 -0.106193 -0.194482 -0.258339 -0.256387 0.260924 0.286492 0.229911 0.407871 0.329939 0.342183 0.340475 0.259510 0.260983 0.263869 0.264171 0.390463 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 Cl Cl Cl Cl O O O N N C C C C C C C C C C C C C C C C C C C C -0.062524 -0.045192 -0.048823 -0.048323 -0.111456 -0.280499 -0.269091 -0.076766 -0.147191 0.067275 0.289487 -0.145699 0.258838 -0.045122 0.136544 0.129970 -0.163294 0.651914 0.667860 -0.421375 0.082419 -0.427236 0.078918 -0.108900 0.064646 -0.106193 0.066500 0.005530 0.007784 0.00000 1.28714174e+00 -1.44129776e+00 1.94993377e-01 4.91639673e+02 8.09766025e+00 3.56129649e+02 5.94450907e+00 6.99298218e-01 1.01264350e+02 -4.4608 -1.3815 -0.0011 0.0010 0.0012 1.7043 3.2041 13.7237 26.2726 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 2.9471 13.7165 26.2639 34.4057 37.4752 65.7076 80.4180 87.4674 95.0829 98.9307 102.8618 117.1059 145.7292 148.9925 167.6549 200.3551 222.4236 244.0923 255.6361 268.5451 293.3308 297.4930 309.2096 309.3656 310.0074 328.3835 334.1684 358.7478 381.6851 418.8313 422.2077 429.5102 431.7370 445.5358 448.1704 494.8542 511.9036 530.0304 544.7722 564.6299 575.6865 582.4151 589.9560 638.2087 666.4983 667.8491 679.6828 700.2776 711.0241 719.2336 721.6584 745.7285 764.5403 795.6280 796.5756 806.0487 833.0039 840.7563 852.7951 890.1996 890.9440 922.3191 923.1779 924.5388 935.5418 936.2521 947.1266 989.0484 1008.4015 1010.1420 1066.4448 1078.2773 1080.0816 1092.2797 1115.7665 1134.7213 1137.3504 1158.7145 1215.0753 1232.2720 1239.4233 1249.0796 1254.3487 1273.8272 1278.9025 1302.3160 1368.3505 1369.6448 1397.0818 1400.8311 1406.7881 1408.5183 1440.3924 1449.6724 1483.2563 1514.3600 1526.9289 1569.1369 1572.0465 1579.5443 1589.9994 1601.7481 1605.7429 1617.6258 1634.5595 3121.8227 3124.8249 3166.7747 3167.7507 3169.8453 3187.3239 3187.7479 3192.4234 3194.1671 3324.0574 3493.5935 3606.0569 18.2544 11.7895 12.7240 7.8196 8.5178 14.1816 5.8756 7.6907 11.8671 16.1665 8.3886 7.1965 13.2996 5.3504 15.5429 11.1854 5.4016 6.2297 9.0808 8.1520 9.3286 7.0855 17.2153 6.7479 26.2400 8.6079 5.2676 1.1560 8.3918 6.6825 5.9855 3.7343 5.8856 3.2421 3.2958 8.3372 9.2423 4.2424 5.5356 8.0505 4.3013 4.7928 6.1038 7.6993 4.6617 5.1250 1.7993 7.5899 4.0773 7.3467 3.3675 4.5543 3.7537 1.3379 1.3283 7.1350 1.5363 8.1156 1.1791 6.7065 6.4722 1.3661 1.3693 5.7954 1.3558 1.3537 1.5308 1.3541 7.2191 7.0496 2.5957 1.8632 1.8898 3.1018 1.9787 1.3910 1.4206 1.1511 2.6378 2.6428 1.6314 1.4536 2.6927 2.2273 2.0363 1.4956 7.0964 7.0335 4.9357 7.1766 4.2324 4.1573 2.6921 3.0043 2.9062 2.6538 3.1470 8.6321 6.6729 4.1385 3.5761 7.8552 6.0176 5.1587 3.5392 1.0909 1.0905 1.0892 1.0891 1.0948 1.0977 1.0974 1.0932 1.0934 1.0804 1.0756 1.0666 0.0001 0.0013 0.0052 0.0055 0.0070 0.0361 0.0224 0.0347 0.0632 0.0932 0.0523 0.0581 0.1664 0.0700 0.2574 0.2645 0.1574 0.2187 0.3496 0.3464 0.4729 0.3695 0.9698 0.3805 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