Gaussian 09 GINC-KIMIK2068 CBGUSER 000291007 EM64L-G09RevD.01 11-Apr-2018 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 375.1175999999997 0 1 AuxInfo=1/0/N:19,21,20,22,25,26,15,17,16,18,7,9,8,10,13,14,23,24,11,12,1,2,5,6,3,4/E:(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)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,23.1,24.1/rA:44ClClOOO1O1C3C3C3C3C3C3C3C3C3C3C3C3CCCCC3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;s1s7s9;s2s8s10;s3;s4;s7s13;s8s14;s9s13;s10s14;s7;s8;s9;s10;s3s5;s4s6;s23;s24s25;s15;s16;s17;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-32349.inp" -scrdir="/scratch/" chk=000291007.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 000291007 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 35 35 16 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 (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 1 2 3 3 4 4 5 6 7 7 7 8 8 8 9 9 9 10 10 10 13 13 14 14 15 16 17 18 19 19 19 20 20 20 21 21 21 22 22 22 23 24 25 25 26 11 12 13 23 14 24 23 24 11 15 19 12 16 20 11 17 21 12 18 22 15 17 16 18 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 25 26 26 43 44 1.7216 1.7216 1.4119 1.3881 1.412 1.3879 1.2016 1.2017 1.4068 1.4029 1.4882 1.4068 1.4029 1.4882 1.4068 1.4029 1.4882 1.4068 1.4029 1.4882 1.3951 1.3951 1.395 1.395 1.087 1.087 1.087 1.087 1.1024 1.1027 1.0977 1.0977 1.1024 1.1027 1.0977 1.1024 1.1027 1.0977 1.1027 1.1024 1.4872 1.4873 1.3343 1.1002 1.1002 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 13 14 11 11 15 12 12 16 11 11 17 12 12 18 1 1 7 2 2 8 3 3 15 4 4 16 7 7 13 8 8 14 9 9 13 10 10 14 7 7 7 31 31 32 8 8 8 34 34 35 9 9 9 37 37 38 10 10 10 40 40 41 3 3 5 4 4 6 23 23 26 24 24 25 3 4 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 23 24 15 19 19 16 20 20 17 21 21 18 22 22 7 9 9 8 10 10 15 17 17 16 18 18 13 27 27 14 28 28 13 29 29 14 30 30 31 32 33 32 33 33 34 35 36 35 36 36 37 38 39 38 39 39 40 41 42 41 42 42 5 25 25 6 26 26 26 43 43 25 44 44 119.6607 119.6538 118.4818 120.2984 121.2198 118.4814 120.2992 121.2194 118.4817 120.2984 121.2198 118.4813 120.2991 121.2195 118.6158 118.6157 122.7684 118.6146 118.6146 122.7706 117.9044 117.9038 123.9876 117.8993 117.8993 123.9972 118.1389 121.305 120.5557 118.1335 121.3055 120.5607 118.139 121.3051 120.5556 118.1335 121.3056 120.5606 111.2636 111.1576 113.0959 106.4431 107.3114 107.2298 113.0964 111.2647 111.1578 107.3119 107.2285 106.442 113.0958 111.2634 111.1579 107.3115 107.2297 106.4432 113.0964 111.1579 111.2646 107.2285 107.3119 106.4421 123.0124 106.6899 130.2977 123.0292 106.7061 130.2647 120.6685 115.777 123.5545 120.6586 115.7795 123.5619 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 23 23 13 13 24 24 14 14 15 15 19 19 11 11 19 19 11 11 11 15 15 15 16 16 20 20 12 12 20 20 12 12 12 16 16 16 17 17 21 21 11 11 21 21 11 11 11 17 17 17 18 18 22 22 12 12 22 22 12 12 12 18 18 18 3 3 17 17 3 3 15 15 4 4 18 18 4 4 16 16 3 3 5 5 4 4 6 6 23 23 43 43 3 3 3 3 4 4 4 4 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 23 23 23 23 24 24 24 24 25 25 25 25 13 13 23 23 14 14 24 24 11 11 11 11 15 15 15 15 19 19 19 19 19 19 12 12 12 12 16 16 16 16 20 20 20 20 20 20 11 11 11 11 17 17 17 17 21 21 21 21 21 21 12 12 12 12 18 18 18 18 22 22 22 22 22 22 15 15 15 15 17 17 17 17 16 16 16 16 18 18 18 18 25 25 25 25 26 26 26 26 26 26 26 26 15 17 5 25 16 18 6 26 1 9 1 9 13 27 13 27 31 32 33 31 32 33 2 10 2 10 14 28 14 28 34 35 36 34 35 36 1 7 1 7 13 29 13 29 37 38 39 37 38 39 2 8 2 8 14 30 14 30 40 41 42 40 41 42 7 27 7 27 9 29 9 29 8 28 8 28 10 30 10 30 26 43 26 43 25 44 25 44 24 44 24 44 92.4876 -92.4946 0.0014 179.9998 92.4923 -92.49 0.0005 -179.9967 -179.9964 0.134 0.0873 -179.7822 0.2083 -179.9979 -179.8762 -0.0824 -59.0719 59.3727 -179.941 121.0142 -120.5413 0.145 -179.9995 0.1306 0.0839 -179.786 0.204 179.9936 -179.8802 -0.0906 -179.9412 -59.0703 59.3737 0.1446 121.0155 -120.5406 179.9964 -0.1341 -0.0872 179.7824 -0.2082 179.998 179.8762 0.0824 179.9438 59.0747 -59.37 -0.1421 -121.0111 120.5442 179.9994 -0.1307 -0.0839 179.786 -0.2039 -179.9937 179.8802 0.0904 179.9425 -59.3724 59.0716 -0.1432 120.5419 -121.0141 174.1088 -5.6867 -0.5802 179.6244 -174.1089 5.6866 0.5801 -179.6244 174.1203 -5.6709 -0.5678 179.641 -174.1204 5.6711 0.5677 -179.6409 179.9542 -0.0461 -0.0475 179.9522 179.934 -0.0657 -0.063 179.9373 179.9993 -0.001 -0.0004 179.9993 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 221 264 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 44 44 44 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= 20100 NPrTT= 101174 LenC2= 13297 LenP2D= 40257. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 312 RedAO= T EigKep= 4.37D-04 NBF= 312 NBsUse= 312 1.00D-06 EigRej= -1.00D+00 NBFU= 312 Using GEDIIS/GDIIS optimizer. local minimum Step number 4 out of a maximum of 221 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00922 0.00922 0.00922 0.00922 0.00934 0.00935 0.01224 0.01224 0.01533 0.01535 0.01547 0.01549 0.01587 0.01587 0.01849 0.01852 0.01980 0.01981 0.01999 0.02001 0.02012 0.02013 0.02048 0.02052 0.02052 0.02057 0.02097 0.02105 0.02106 0.02106 0.02142 0.02159 0.02958 0.07285 0.07285 0.07285 0.07285 0.07342 0.07344 0.07344 0.07344 0.13501 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16067 0.16121 0.18182 0.22000 0.22116 0.23452 0.23452 0.23497 0.23702 0.24952 0.24952 0.24999 0.25000 0.25000 0.25000 0.25000 0.25000 0.25000 0.25000 0.25000 0.25000 0.25106 0.25270 0.25588 0.28446 0.33380 0.33381 0.33381 0.33397 0.33416 0.33421 0.33421 0.33421 0.33489 0.33647 0.33648 0.33649 0.33659 0.33666 0.33750 0.33820 0.33940 0.33941 0.33941 0.33968 0.34455 0.35160 0.35161 0.35161 0.35200 0.41466 0.41608 0.41610 0.41828 0.43696 0.43825 0.44636 0.44637 0.45142 0.45299 0.45682 0.46274 0.46278 0.46986 0.47669 0.48513 0.58984 1.01209 1.03988 RFO step: Lambda=-1.46550805D-05. 1 2 3 0.00268099 0.00000339 0.00000000 0.00000185 0.00000049 0.00000049 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 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 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 3.46077 3.46077 2.71639 2.68114 2.71642 2.68107 2.35972 2.35974 2.67912 2.67707 2.86310 2.67912 2.67707 2.86310 2.67912 2.67707 2.86310 2.67912 2.67707 2.86310 2.65472 2.65472 2.65471 2.65471 2.06839 2.06839 2.06839 2.06839 2.08877 2.08871 2.08326 2.08326 2.08877 2.08871 2.08326 2.08877 2.08871 2.08326 2.08871 2.08877 2.80684 2.80686 2.57273 2.06923 2.06923 2.06899 2.06900 2.04426 2.13370 2.10522 2.04426 2.13370 2.10522 2.04426 2.13370 2.10522 2.04426 2.13370 2.10522 2.06024 2.06024 2.16271 2.06023 2.06024 2.16272 2.07609 2.07613 2.12923 2.07607 2.07613 2.12925 2.09295 2.09588 2.09435 2.09294 2.09588 2.09436 2.09295 2.09588 2.09436 2.09294 2.09588 2.09436 1.94114 1.93947 1.93440 1.86108 1.89305 1.89222 1.93440 1.94114 1.93947 1.89305 1.89222 1.86109 1.93440 1.94114 1.93947 1.89304 1.89223 1.86109 1.93440 1.93947 1.94114 1.89222 1.89304 1.86109 2.16642 1.89481 2.22195 2.16643 1.89483 2.22192 2.11111 2.05630 2.11578 2.11111 2.05629 2.11578 1.60198 -1.60162 0.00004 -3.14121 1.60214 -1.60146 0.00009 -3.14122 -3.14068 0.00155 0.00091 -3.14004 -0.00142 3.13760 3.14017 -0.00400 -1.03191 1.03859 -3.13933 2.10969 -2.10300 0.00226 -3.14067 0.00156 0.00092 -3.14003 -0.00142 3.13762 3.14017 -0.00398 -3.13932 -1.03189 1.03860 0.00227 2.10970 -2.10299 3.14068 -0.00155 -0.00092 3.14003 0.00143 -3.13760 -3.14016 0.00400 3.13940 1.03198 -1.03852 -0.00220 -2.10962 2.10306 3.14067 -0.00157 -0.00093 3.14002 0.00143 -3.13762 -3.14015 0.00398 3.13937 -1.03856 1.03194 -0.00223 2.10303 -2.10966 3.07904 -0.05998 0.00143 -3.13759 -3.07904 0.05998 -0.00143 3.13760 3.07903 -0.06001 0.00142 -3.13762 -3.07903 0.06002 -0.00142 3.13763 3.14129 -0.00026 0.00005 -3.14149 3.14129 -0.00024 0.00000 -3.14154 -3.14149 0.00004 0.00005 3.14158 0.00065 0.00065 0.00013 -0.00076 0.00013 -0.00075 -0.00120 -0.00121 -0.00038 0.00016 -0.00046 -0.00038 0.00016 -0.00046 -0.00038 0.00016 -0.00046 -0.00038 0.00016 -0.00046 -0.00024 -0.00024 -0.00024 -0.00024 -0.00013 -0.00013 -0.00013 -0.00013 -0.00005 -0.00003 -0.00011 -0.00011 -0.00005 -0.00003 -0.00011 -0.00005 -0.00003 -0.00011 -0.00003 -0.00005 -0.00022 -0.00023 -0.00034 0.00009 0.00009 0.00012 0.00012 -0.00022 0.00010 0.00012 -0.00022 0.00010 0.00012 -0.00022 0.00010 0.00012 -0.00022 0.00010 0.00012 -0.00025 -0.00025 0.00050 -0.00025 -0.00025 0.00050 -0.00021 -0.00020 0.00041 -0.00021 -0.00020 0.00041 -0.00024 0.00018 0.00006 -0.00024 0.00018 0.00006 -0.00024 0.00018 0.00006 -0.00024 0.00018 0.00006 -0.00001 -0.00002 0.00014 0.00000 -0.00006 -0.00006 0.00014 -0.00001 -0.00002 -0.00006 -0.00006 0.00000 0.00014 -0.00001 -0.00002 -0.00006 -0.00006 0.00000 0.00014 -0.00002 -0.00001 -0.00006 -0.00006 0.00000 -0.00005 -0.00003 0.00007 -0.00005 -0.00003 0.00008 -0.00002 0.00002 0.00000 -0.00002 0.00002 0.00000 0.00001 -0.00001 0.00001 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0.00012 0.00034 -0.00046 0.00012 0.00034 -0.00045 0.00012 0.00034 -0.00058 -0.00057 0.00115 -0.00057 -0.00057 0.00115 -0.00083 -0.00079 0.00155 -0.00083 -0.00078 0.00154 -0.00089 0.00089 0.00001 -0.00089 0.00089 0.00001 -0.00089 0.00089 0.00001 -0.00089 0.00088 0.00001 0.00024 0.00021 0.00088 -0.00031 -0.00051 -0.00059 0.00088 0.00025 0.00021 -0.00051 -0.00060 -0.00031 0.00088 0.00024 0.00021 -0.00051 -0.00060 -0.00031 0.00088 0.00021 0.00024 -0.00060 -0.00051 -0.00031 0.00046 -0.00065 0.00019 0.00046 -0.00066 0.00020 0.00001 -0.00039 0.00038 0.00001 -0.00039 0.00038 0.00064 -0.00049 0.00082 -0.00087 0.00069 -0.00045 0.00067 -0.00070 0.00139 0.00080 0.00097 0.00038 -0.00049 0.00102 -0.00007 0.00144 0.00030 0.00021 0.00019 -0.00013 -0.00022 -0.00024 0.00138 0.00078 0.00096 0.00036 -0.00048 0.00100 -0.00007 0.00141 0.00018 0.00030 0.00021 -0.00025 -0.00013 -0.00023 -0.00140 -0.00080 -0.00096 -0.00037 0.00049 -0.00102 0.00007 -0.00144 -0.00021 -0.00032 -0.00023 0.00024 0.00013 0.00022 -0.00138 -0.00079 -0.00095 -0.00036 0.00049 -0.00099 0.00006 -0.00142 -0.00020 -0.00022 -0.00032 0.00025 0.00022 0.00013 -0.00103 -0.00254 0.00023 -0.00128 0.00103 0.00253 -0.00024 0.00127 -0.00103 -0.00251 0.00024 -0.00124 0.00103 0.00251 -0.00024 0.00124 0.00081 0.00092 -0.00095 -0.00084 0.00064 0.00075 -0.00078 -0.00068 0.00019 0.00008 0.00007 -0.00004 0.00412 0.00412 0.00063 -0.00160 0.00061 -0.00156 -0.00080 -0.00081 -0.00113 0.00055 -0.00129 -0.00113 0.00054 -0.00129 -0.00113 0.00055 -0.00129 -0.00113 0.00055 -0.00129 -0.00052 -0.00052 -0.00051 -0.00051 -0.00036 -0.00036 -0.00036 -0.00036 -0.00019 -0.00015 -0.00036 -0.00036 -0.00019 -0.00015 -0.00036 -0.00019 -0.00015 -0.00036 -0.00015 -0.00019 -0.00101 -0.00102 -0.00036 0.00028 0.00027 0.00006 0.00005 -0.00135 0.00080 0.00055 -0.00135 0.00080 0.00055 -0.00135 0.00080 0.00055 -0.00135 0.00080 0.00055 -0.00136 -0.00136 0.00272 -0.00136 -0.00136 0.00272 -0.00100 -0.00096 0.00187 -0.00100 -0.00095 0.00186 -0.00095 0.00086 0.00009 -0.00094 0.00086 0.00009 -0.00095 0.00086 0.00009 -0.00094 0.00086 0.00009 -0.00020 -0.00029 0.00069 0.00002 -0.00008 -0.00017 0.00069 -0.00019 -0.00029 -0.00008 -0.00017 0.00002 0.00070 -0.00020 -0.00029 -0.00008 -0.00017 0.00001 0.00070 -0.00029 -0.00019 -0.00017 -0.00008 0.00001 -0.00030 0.00029 0.00001 -0.00030 0.00028 0.00003 -0.00016 0.00065 -0.00049 -0.00015 0.00065 -0.00050 0.00089 -0.00070 0.00080 -0.00083 0.00095 -0.00064 0.00064 -0.00067 0.00097 0.00042 0.00075 0.00019 -0.00030 0.00062 -0.00008 0.00084 0.00028 -0.00002 0.00004 0.00004 -0.00025 -0.00019 0.00096 0.00041 0.00074 0.00018 -0.00030 0.00060 -0.00007 0.00082 0.00004 0.00027 -0.00002 -0.00020 0.00004 -0.00026 -0.00097 -0.00042 -0.00074 -0.00018 0.00031 -0.00061 0.00007 -0.00085 -0.00006 -0.00029 0.00000 0.00019 -0.00005 0.00025 -0.00097 -0.00041 -0.00073 -0.00017 0.00030 -0.00060 0.00007 -0.00083 -0.00005 0.00001 -0.00029 0.00019 0.00026 -0.00004 -0.00152 -0.00244 0.00023 -0.00070 0.00152 0.00244 -0.00023 0.00069 -0.00152 -0.00242 0.00023 -0.00067 0.00152 0.00242 -0.00023 0.00067 0.00083 0.00093 -0.00087 -0.00076 0.00068 0.00078 -0.00069 -0.00059 0.00018 0.00008 0.00007 -0.00003 3.46489 3.46489 2.71701 2.67954 2.71702 2.67951 2.35892 2.35893 2.67799 2.67762 2.86181 2.67799 2.67762 2.86181 2.67799 2.67762 2.86181 2.67799 2.67762 2.86181 2.65420 2.65420 2.65419 2.65420 2.06803 2.06803 2.06803 2.06803 2.08859 2.08856 2.08289 2.08289 2.08859 2.08856 2.08289 2.08859 2.08856 2.08289 2.08856 2.08859 2.80583 2.80583 2.57237 2.06950 2.06950 2.06905 2.06905 2.04292 2.13450 2.10577 2.04292 2.13450 2.10577 2.04292 2.13450 2.10577 2.04292 2.13450 2.10577 2.05887 2.05887 2.16544 2.05887 2.05887 2.16544 2.07509 2.07517 2.13110 2.07507 2.07518 2.13110 2.09200 2.09674 2.09444 2.09200 2.09674 2.09444 2.09200 2.09673 2.09445 2.09200 2.09673 2.09445 1.94094 1.93918 1.93510 1.86110 1.89296 1.89206 1.93510 1.94094 1.93918 1.89296 1.89206 1.86110 1.93510 1.94095 1.93917 1.89296 1.89206 1.86110 1.93510 1.93917 1.94095 1.89206 1.89296 1.86110 2.16613 1.89509 2.22197 2.16613 1.89510 2.22195 2.11096 2.05694 2.11529 2.11095 2.05694 2.11529 1.60286 -1.60232 0.00084 3.14114 1.60309 -1.60210 0.00074 3.14130 -3.13971 0.00197 0.00166 -3.13985 -0.00172 3.13822 3.14010 -0.00315 -1.03163 1.03857 -3.13929 2.10973 -2.10326 0.00207 -3.13971 0.00197 0.00166 -3.13985 -0.00172 3.13822 3.14010 -0.00315 -3.13928 -1.03162 1.03858 0.00208 2.10974 -2.10325 3.13970 -0.00198 -0.00166 3.13985 0.00173 -3.13821 -3.14009 0.00315 3.13935 1.03168 -1.03852 -0.00201 -2.10967 2.10332 3.13970 -0.00198 -0.00166 3.13984 0.00173 -3.13822 -3.14008 0.00315 3.13931 -1.03855 1.03165 -0.00204 2.10328 -2.10970 3.07752 -0.06242 0.00165 -3.13829 -3.07752 0.06243 -0.00166 3.13829 3.07751 -0.06243 0.00165 -3.13829 -3.07751 0.06244 -0.00166 3.13830 -3.14107 0.00068 -0.00082 3.14093 -3.14121 0.00054 -0.00069 3.14106 -3.14131 0.00012 0.00012 3.14155 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.001205 0.000208 0.008268 0.002682 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.366022e-05 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 1 2 3 3 4 4 5 6 7 7 7 8 8 8 9 9 9 10 10 10 13 13 14 14 15 16 17 18 19 19 19 20 20 20 21 21 21 22 22 22 23 24 25 25 26 11 12 13 23 14 24 23 24 11 15 19 12 16 20 11 17 21 12 18 22 15 17 16 18 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 25 26 26 43 44 1.8314 1.8314 1.4375 1.4188 1.4375 1.4188 1.2487 1.2487 1.4177 1.4166 1.5151 1.4177 1.4166 1.5151 1.4177 1.4166 1.5151 1.4177 1.4166 1.5151 1.4048 1.4048 1.4048 1.4048 1.0945 1.0945 1.0945 1.0945 1.1053 1.1053 1.1024 1.1024 1.1053 1.1053 1.1024 1.1053 1.1053 1.1024 1.1053 1.1053 1.4853 1.4853 1.3614 1.095 1.095 -DE/DX = 0.0007|-DE/DX = 0.0007|-DE/DX = 0.0001|-DE/DX = -0.0008|-DE/DX = 0.0001|-DE/DX = -0.0007|-DE/DX = -0.0012|-DE/DX = -0.0012|-DE/DX = -0.0004|-DE/DX = 0.0002|-DE/DX = -0.0005|-DE/DX = -0.0004|-DE/DX = 0.0002|-DE/DX = -0.0005|-DE/DX = -0.0004|-DE/DX = 0.0002|-DE/DX = -0.0005|-DE/DX = -0.0004|-DE/DX = 0.0002|-DE/DX = -0.0005|-DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = -0.0003|-DE/DX = 0.0001|-DE/DX = 0.0001 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 13 14 11 11 15 12 12 16 11 11 17 12 12 18 1 1 7 2 2 8 3 3 15 4 4 16 7 7 13 8 8 14 9 9 13 10 10 14 7 7 7 31 31 32 8 8 8 34 34 35 9 9 9 37 37 38 10 10 10 40 40 41 3 3 5 4 4 6 23 23 26 24 24 25 3 4 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 23 24 15 19 19 16 20 20 17 21 21 18 22 22 7 9 9 8 10 10 15 17 17 16 18 18 13 27 27 14 28 28 13 29 29 14 30 30 31 32 33 32 33 33 34 35 36 35 36 36 37 38 39 38 39 39 40 41 42 41 42 42 5 25 25 6 26 26 26 43 43 25 44 44 118.5442 118.5452 117.1276 122.2519 120.6205 117.1276 122.252 120.6205 117.1277 122.2519 120.6204 117.1276 122.252 120.6204 118.0428 118.0428 123.9143 118.0427 118.0428 123.9145 118.9511 118.9534 121.996 118.9501 118.9535 121.9968 119.9172 120.085 119.9976 119.9167 120.0853 119.9978 119.9171 120.0849 119.9978 119.9166 120.085 119.9982 111.2191 111.1235 110.8331 106.6323 108.4636 108.4164 110.8331 111.219 111.1235 108.4635 108.4165 106.6323 110.8331 111.2193 111.1232 108.4634 108.4165 106.6324 110.8332 111.1232 111.2193 108.4165 108.4634 106.6324 124.1269 108.5645 127.3086 124.1275 108.5657 127.3068 120.9578 117.817 121.2251 120.9575 117.817 121.2255 -DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = 0.0005|-DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = 0.0005|-DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = 0.0004|-DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = 0.0004|-DE/DX = -0.0002|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 23 23 13 13 24 24 14 14 15 15 19 19 11 11 19 19 11 11 11 15 15 15 16 16 20 20 12 12 20 20 12 12 12 16 16 16 17 17 21 21 11 11 21 21 11 11 11 17 17 17 18 18 22 22 12 12 22 22 12 12 12 18 18 18 3 3 17 17 3 3 15 15 4 4 18 18 4 4 16 16 3 3 5 5 4 4 6 6 23 23 43 3 3 3 3 4 4 4 4 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 23 23 23 23 24 24 24 24 25 25 25 13 13 23 23 14 14 24 24 11 11 11 11 15 15 15 15 19 19 19 19 19 19 12 12 12 12 16 16 16 16 20 20 20 20 20 20 11 11 11 11 17 17 17 17 21 21 21 21 21 21 12 12 12 12 18 18 18 18 22 22 22 22 22 22 15 15 15 15 17 17 17 17 16 16 16 16 18 18 18 18 25 25 25 25 26 26 26 26 26 26 26 15 17 5 25 16 18 6 26 1 9 1 9 13 27 13 27 31 32 33 31 32 33 2 10 2 10 14 28 14 28 34 35 36 34 35 36 1 7 1 7 13 29 13 29 37 38 39 37 38 39 2 8 2 8 14 30 14 30 40 41 42 40 41 42 7 27 7 27 9 29 9 29 8 28 8 28 10 30 10 30 26 43 26 43 25 44 25 44 24 44 24 91.7865 -91.7662 0.0023 180.0221 91.796 -91.7569 0.0053 180.0216 -179.9477 0.0888 0.0522 -179.9112 -0.0813 179.771 179.9187 -0.2289 -59.1239 59.5068 -179.8705 120.8761 -120.4933 0.1294 -179.9472 0.0896 0.0528 -179.9104 -0.0815 179.7722 179.9185 -0.2278 -179.8697 -59.1232 59.5075 0.1302 120.8768 -120.4926 179.9475 -0.089 -0.0529 179.9105 0.0817 -179.7712 -179.9178 0.2292 179.8746 59.128 -59.5029 -0.1259 -120.8725 120.4967 179.947 -0.0899 -0.0535 179.9096 0.0819 -179.7725 -179.9176 0.228 179.8725 -59.5049 59.1259 -0.128 120.4945 -120.8747 176.4161 -3.4363 0.0818 -179.7707 -176.4162 3.4368 -0.082 179.7711 176.4155 -3.4383 0.0814 -179.7725 -176.4156 3.4389 -0.0816 179.773 -180.0176 -0.0147 0.003 180.0058 -180.0172 -0.0139 -0.0002 180.003 -179.9942 0.0024 0.0028 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 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 0 375.1175999999997 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3.355425 6.665364 4.398486 5.463244 0.000000 13.342780 4.974784 7.684764 2.666731 6.999560 3.612424 10.765054 2.181624 11.258282 3.950302 11.579430 3.420584 8.969895 2.170034 9.403864 1.094544 9.954836 3.441994 11.462792 2.760188 12.396864 5.465364 6.665443 3.355522 5.463350 4.398552 8.816758 0.000000 4.974781 13.345115 2.666792 7.685817 3.611669 7.000689 3.950300 11.259487 2.181621 10.767800 3.420582 11.581513 2.170038 8.971415 3.441992 9.955668 1.094544 9.406416 5.465362 12.397513 2.760181 11.466351 3.355197 6.666336 4.398921 5.463838 4.333712 9.825782 0.000000 13.345032 4.974782 7.685673 2.666808 7.000733 3.611397 11.259343 3.950303 10.767754 2.181622 11.581421 3.420583 8.971287 2.170039 9.955507 3.441996 9.406363 1.094543 12.397335 5.465365 11.466361 2.760183 6.666246 3.355057 5.463700 4.398853 9.825585 4.333714 8.819908 0.000000 3.000595 16.871936 5.666071 11.178338 6.614668 10.449004 2.174738 14.295644 4.243808 14.753777 2.892972 15.109709 4.484792 12.487847 3.284730 12.935827 4.881570 13.431436 1.105331 14.955741 5.335665 15.842321 6.589939 10.156462 7.792595 8.908667 3.534619 12.325033 5.957462 13.226979 0.000000 3.005868 16.594901 5.686351 10.746406 5.971763 10.393927 2.173517 13.968871 4.243170 14.437496 2.893922 14.800611 4.481195 12.113581 3.281462 12.574407 4.879363 13.083843 1.105300 14.643467 5.335634 15.548094 6.274403 9.898127 7.605519 8.544294 3.532232 11.944906 5.956032 12.873744 1.772802 0.000000 4.204379 15.541838 4.952678 9.904465 5.603862 9.332800 2.167680 12.889233 4.669934 13.537564 3.473510 13.790199 4.037078 11.194983 2.635493 11.531982 4.872974 12.239694 1.102412 13.468150 6.026515 14.715416 5.630005 8.969563 6.757131 7.745918 2.385075 10.846667 5.942824 12.137551 1.791337 1.790781 0.000000 15.541938 4.204377 9.904628 4.952674 9.332863 5.604147 12.889312 2.167680 13.537721 4.669936 13.790313 3.473510 11.195113 4.037075 11.532071 2.635493 12.239867 4.872979 13.468181 1.102412 14.715602 6.026516 8.969672 5.630120 7.746060 6.757215 10.846731 2.385081 12.137767 5.942828 14.295184 13.968177 12.754195 0.000000 16.872010 3.000578 11.178451 5.666072 10.449068 6.614866 14.295694 2.174737 14.753901 4.243809 15.109794 2.892967 12.487938 4.484787 12.935883 3.284734 13.431571 4.881574 14.955750 1.105330 15.842476 5.335665 10.156538 6.590012 8.908762 7.792652 12.325068 3.534635 13.227155 5.957471 15.814987 15.418423 14.295164 1.791336 0.000000 16.594963 3.005880 10.746512 5.686347 10.393984 5.971983 13.968907 2.173517 14.437609 4.243171 14.800682 2.893927 12.113660 4.481184 12.574450 3.281459 13.083967 4.879363 14.643460 1.105300 15.548237 5.335633 9.898204 6.274488 8.544396 7.605584 11.944923 3.532226 12.873908 5.956027 15.418406 15.219292 13.968141 1.790782 1.772802 0.000000 4.204378 15.545067 4.952721 9.905871 5.603302 9.334196 4.669934 13.539279 2.167681 12.892884 3.473509 13.793038 4.037079 11.196993 4.872973 12.240910 2.635493 11.535304 6.026515 14.716452 1.102412 13.472907 5.629770 8.970687 6.757566 7.746556 5.942823 12.137756 2.385073 10.850712 6.284097 6.283892 6.836766 14.473483 15.514984 15.214524 0.000000 3.000649 16.874222 5.666082 11.179295 6.614312 10.449943 4.243834 14.754659 2.174742 14.298510 2.893002 15.111700 4.484784 12.489231 4.881578 13.431935 3.284713 12.938468 5.335699 15.842439 1.105331 14.959691 6.589778 10.157214 7.792871 8.909088 5.957471 13.226490 3.534585 12.328445 5.306766 5.595036 6.284117 15.514118 16.683484 16.308259 1.791336 0.000000 3.005812 16.597294 5.686394 10.747459 5.971401 10.394930 4.243144 14.438332 2.173512 13.972005 2.893890 14.802709 4.481201 12.115070 4.879350 13.084276 3.281479 12.577334 5.335599 15.548028 1.105299 14.647835 6.274273 9.898956 7.605851 8.544785 5.956019 12.873049 3.532262 11.948764 5.594950 5.306644 6.283872 15.213368 16.308097 16.120186 1.790782 1.772804 0.000000 15.544972 4.204378 9.905719 4.952736 9.334243 5.603074 13.539129 4.669937 12.892815 2.167681 13.792932 3.473510 11.196852 4.037076 12.240746 4.872978 11.535226 2.635493 14.716275 6.026517 13.472886 1.102412 8.970597 5.629665 7.746429 6.757512 12.137565 5.942826 10.850675 2.385076 15.514810 15.214358 14.473274 6.836768 6.284094 6.283896 12.759513 14.299744 13.973287 0.000000 16.597192 3.005847 10.747317 5.686393 10.394960 5.971224 14.438182 4.243151 13.971930 2.173512 14.802600 2.893904 12.114932 4.481184 13.084115 4.879349 12.577254 3.281467 15.547850 5.335609 14.647801 1.105300 9.898874 6.274186 8.544676 7.605803 12.872861 5.956014 11.948719 3.532239 16.307916 16.120021 15.213161 6.283880 5.594963 5.306652 13.973274 15.422643 15.223916 1.790781 0.000000 16.874168 3.000613 11.179198 5.666107 10.450011 6.614169 14.754558 4.243829 14.298486 2.174741 15.111640 2.892988 12.489142 4.484787 13.431821 4.881585 12.938438 3.284725 15.842308 5.335689 14.959712 1.105331 10.157165 6.589710 8.909008 7.792845 13.226352 5.957482 12.328456 3.534612 16.683351 16.308142 15.513955 6.284110 5.306755 5.595020 14.299782 15.818838 15.422700 1.791336 1.772803 0.000000 8.504435 9.331731 2.476785 4.078973 3.380518 2.686625 6.137139 7.102979 6.137420 7.102983 6.674259 7.606520 3.914024 5.143859 4.755024 5.855739 4.755379 5.855745 7.229458 8.101620 7.229948 8.101621 2.218803 2.714180 1.094988 2.144321 4.576049 5.674397 4.576703 5.674410 7.895340 7.950340 6.955940 7.824307 9.038722 8.460913 6.956621 7.895777 7.950823 7.824294 8.460929 9.038716 0.000000 9.331733 8.504453 4.079011 2.476803 2.686673 3.380523 7.102909 6.137151 7.103087 6.137450 7.606532 6.674278 5.143879 3.914057 5.855661 4.755034 5.855874 4.755412 8.101479 7.229463 8.101794 7.229984 2.714189 2.218810 2.144326 1.094989 5.674252 4.576046 5.674641 4.576745 9.038593 8.460772 7.824105 6.955940 7.895343 7.950348 7.824515 9.038870 8.461117 6.956663 7.950847 7.895824 3.121017 0.000000 0.7099379 0.0364825 0.0353058 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= 267 267 267 267 267 MxSgAt= 44 MxSgA2= 44. 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 44 44 44 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 44 44 44 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 44 44 44 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= 20100 NPrTT= 101174 LenC2= 13170 LenP2D= 39802. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 312 RedAO= T EigKep= 4.66D-04 NBF= 312 NBsUse= 312 1.00D-06 EigRej= -1.00D+00 NBFU= 312 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= 266 266 266 266 266 MxSgAt= 44 MxSgA2= 44. 1 Closed 1 0 1 -1991.81770724424 -1991.77944499049 0.038262253751 -1992.15649823378 -0.377053243289 -1992.05610973899 0.100388494794 -1992.33674148439 -0.280631745402 -1992.37880204506 -0.042060560670 -1992.38084743347 -0.002045388406 -1992.38125697991 -0.000409546448 -1992.38128257611 -0.000025596193 -1992.38114871418 0.000133861928 -1992.38115225669 -0.000003542508 -1992.38115176229 0.000000494395 -1992.38115287501 -0.000001112716 -1992.38115292946 -0.000000054448 -1992.38115293322 -0.000000003765 -1992.38115293337 -0.000000000149 -1992.38115293338 -0.000000000011 -1992.38115293336 0.000000000020 -1992.38115293 18 1.986217781529e+03 -9.242839116019e+03 2.986738939794e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 314414 IEndB= 314414 NGot= 402653184 MDV= 402453067 LenX= 402453067 LenY= 402355282 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. -1.94759376e-03 -1.00088070e-03 3.03784761e-04 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 17 17 8 8 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.049243569 -0.000014200 0.007286003 -0.049234587 -0.000017290 -0.007323640 -0.000293001 -0.000015756 -0.021063407 0.000164016 -0.000011418 0.021089350 0.008553345 0.000057122 0.072401714 -0.008549479 0.000053720 -0.072340022 -0.001380100 -0.003668266 0.000753380 0.001402208 -0.003666881 -0.000743655 -0.001375406 0.003669555 0.000747282 0.001396858 0.003667708 -0.000738553 -0.037005981 0.000010994 -0.005778659 0.036990859 0.000013932 0.005802334 -0.004595608 -0.000001978 -0.002715288 0.004701050 -0.000001075 0.002752253 0.001958783 0.003753800 0.000313474 -0.001995499 0.003752623 -0.000321116 0.001955342 -0.003753113 0.000320730 -0.001991711 -0.003752623 -0.000327711 0.007280644 -0.013612042 0.001369594 -0.007286555 -0.013622639 -0.001378375 0.007292319 0.013609856 0.001343483 -0.007300106 0.013618215 -0.001356625 -0.019594544 -0.000038596 -0.056636326 0.019685189 -0.000040653 0.056513628 0.022129205 0.000005110 -0.009806332 -0.022166380 0.000015605 0.009793344 -0.001983297 -0.003632457 -0.000864947 0.001986567 -0.003629470 0.000859463 -0.001979769 0.003632140 -0.000871797 0.001982610 0.003629879 0.000865402 0.002454018 -0.000230490 -0.001112268 0.001938465 -0.000233021 0.001622357 -0.004258783 -0.000861649 -0.000690733 0.004257647 -0.000860056 0.000695300 -0.002454087 -0.000230168 0.001111277 -0.001935119 -0.000232017 -0.001620682 -0.004257455 0.000863490 -0.000692428 0.002453869 0.000225948 -0.001113070 0.001938600 0.000233609 0.001622541 0.004256898 0.000863403 0.000696829 -0.001935056 0.000232143 -0.001620524 -0.002454156 0.000225695 0.001112125 -0.003183819 -0.000002571 0.003734420 0.003188434 -0.000006117 -0.003690129 0.072401714 0.014828311 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1992.40640836485 -1992.40673984879 -0.000331483940 -1992.40662443608 0.000115412711 -1992.40676019627 -0.000135760194 -1992.40676705342 -0.000006857148 -1992.40667311108 0.000093942340 -1992.40667796263 -0.000004851553 -1992.40667691028 0.000001052353 -1992.40667812312 -0.000001212844 -1992.40667817547 -0.000000052349 -1992.40667817674 -0.000000001266 -1992.40667817695 -0.000000000211 -1992.40667817697 -0.000000000018 -1992.40667818 13 1.984609147908e+03 -9.164806137465e+03 2.948691172726e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 314414 IEndB= 314414 NGot= 402653184 MDV= 402453067 LenX= 402453067 LenY= 402355282 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -100.708682 -100.708680 -18.828941 -18.828936 -18.782436 -18.782431 -10.053311 -10.053297 -9.980347 -9.980343 -9.969755 -9.969752 -9.955559 -9.955061 -9.941542 -9.941539 -9.941522 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15.954420 15.955610 15.955605 15.956080 15.956089 21.398104 21.398104 20.479444 20.479444 20.497125 20.497125 20.497356 20.497356 2.495744 2.504564 2.802572 2.807393 1.818229 1.820237 2.112717 2.351110 1.955494 1.525107 1.525105 1.989214 1.974213 1.602718 1.529370 1.502441 1.502464 1.792298 2.008450 1.847975 1.486788 1.486974 1.678848 1.637766 1.271263 1.301646 1.302533 1.636289 1.670231 1.733643 2.167838 2.266568 1.463522 1.626588 1.169423 1.068141 1.241939 1.416240 1.255202 1.257003 1.685252 0.946160 0.946230 1.704418 1.334071 1.613826 1.820425 1.286765 1.299874 1.614105 1.404307 1.421929 1.580887 1.508646 1.591585 1.929300 1.924618 1.999940 2.399980 1.918349 2.369521 2.368408 2.360111 2.466207 1.196916 1.198312 1.733069 1.728385 1.922042 1.649004 1.642398 1.509433 1.457943 2.299550 2.674651 2.676516 1.974037 2.561358 2.252927 1.706876 1.785020 1.505594 1.049575 1.049969 1.440075 1.688566 1.296677 1.369513 1.648834 1.139386 1.138402 1.248819 1.286407 1.299841 1.303659 1.307881 0.994636 1.003133 1.186164 0.888750 0.888737 1.322530 0.899560 2.170474 1.407481 2.520421 1.857314 1.597462 1.788021 1.377723 1.153703 1.282866 1.186595 1.497764 1.109969 1.368149 1.399602 1.350008 1.206698 1.212412 1.096378 1.798808 1.844591 1.333100 1.198243 1.495108 1.405835 1.831752 1.633715 1.845945 1.972313 2.055877 1.728605 1.866271 1.964673 1.831659 1.705846 1.784859 1.889716 1.798006 2.357212 1.793217 1.580168 1.890047 1.963496 2.117041 1.843422 2.379664 1.906235 2.225925 1.646355 2.513145 2.118501 1.483366 1.760081 2.097373 2.528290 2.207740 2.067373 2.038184 2.006726 2.723692 1.616405 1.810728 1.539525 2.424859 2.411661 2.652547 2.268801 2.983214 2.933238 2.586478 1.981582 3.156877 3.326852 2.185608 2.125356 2.528120 2.568042 2.320104 2.466042 3.121019 3.139466 2.360636 2.662669 2.772148 2.383040 2.778076 2.785476 2.274510 2.562364 2.438209 2.604978 2.785082 2.652355 2.693225 2.936649 2.919989 2.869275 3.058638 3.085500 3.150723 3.153547 2.644700 2.638779 2.783411 2.980856 2.989862 2.897960 2.954917 2.860067 3.032504 2.765806 3.020404 2.877477 2.803615 2.516918 2.517037 2.591342 2.577154 2.847300 2.846601 2.745319 2.805308 2.933392 3.121438 2.765464 2.764443 3.319504 3.272066 3.153483 3.120912 2.635869 2.638875 2.898360 2.673248 2.672382 2.956148 2.970824 3.011791 5.150268 5.114348 5.436029 5.455207 16.518708 16.518703 16.578806 16.578972 16.509755 16.509754 34.880773 34.880803 57.409912 57.407607 57.409397 57.406630 57.405786 57.407765 57.386094 57.415945 57.415979 57.396138 57.395803 57.390861 57.390932 57.397282 57.397221 57.390044 57.390389 57.394666 57.385499 57.385802 105.845486 105.846819 105.841390 105.839093 561.966848 561.967109 1.984609147908D+03 PT2255.900S 2018-04-11T18:54:48.000+02:00 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 Cl Cl O O O O C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H 0.019858 0.019867 -0.318769 -0.318675 -0.165915 -0.166022 0.626108 0.626065 0.626105 0.626057 -0.599911 -0.599899 0.480464 0.480484 -0.604486 -0.604436 -0.604482 -0.604419 -0.824390 -0.824393 -0.824390 -0.824394 0.173334 0.173392 -0.251580 -0.251791 0.265166 0.265190 0.265169 0.265192 0.246526 0.248293 0.230827 0.230832 0.246533 0.248300 0.230829 0.246527 0.248293 0.230834 0.248300 0.246534 0.286447 0.286427 0.00000 -18.78243 -10.05331 -10.05330 -9.98035 -9.98034 -9.96976 -9.96975 -9.95556 -9.95506 -9.94154 -9.94154 -9.94152 -9.94152 -9.92391 -9.92391 -9.92390 -9.92389 -9.90311 -9.90310 -9.90310 -9.90310 -9.18774 -9.18773 -7.01321 -7.01321 -7.00006 -7.00006 -6.99943 -6.99943 -1.02874 -1.02815 -0.95767 -0.95754 -0.82199 -0.82190 -0.77438 -0.77027 -0.75936 -0.73161 -0.73161 -0.70555 -0.69383 -0.65625 -0.64017 -0.63701 -0.63700 -0.63022 -0.59574 -0.55118 -0.54580 -0.54579 -0.51271 -0.49933 -0.49726 -0.46371 -0.46328 -0.45536 -0.45219 -0.44259 -0.43259 -0.42036 -0.41062 -0.39908 -0.39717 -0.39650 -0.39313 -0.39201 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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 H 1S 2S 28 H 1S 2S 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 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 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|27 H 1S|2S|28 H 1S|2S|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 0.74383 1.22402 0.97468 1.01001 1.08836 0.92561 1.78287 1.80338 1.80132 0.22893 0.22692 0.22797 0.66931 0.93479 0.89906 0.59620 0.94241 0.96367 0.74383 1.22402 0.97468 1.01001 1.08836 0.92561 1.78287 1.80338 1.80132 0.22893 0.22692 0.22797 0.66931 0.93479 0.89906 0.59620 0.94241 0.96367 1.13237 0.85928 0.94686 0.91666 0.99060 1.26578 1.16863 0.19316 0.47997 0.36803 1.13237 0.85928 0.94686 0.91666 0.99060 1.26577 1.16865 0.19315 0.47996 0.36802 1.13256 0.85910 0.98125 0.85240 1.29850 1.00965 1.05971 0.42340 0.36619 0.21477 1.13256 0.85910 0.98125 0.85240 1.29851 1.00965 1.05970 0.42341 0.36620 0.21477 1.17441 0.81397 0.75911 0.35196 0.90418 0.90289 0.76944 -0.21353 -0.23724 0.18228 1.17441 0.81397 0.75911 0.35196 0.90418 0.90289 0.76944 -0.21352 -0.23723 0.18227 1.17441 0.81397 0.75911 0.35197 0.90420 0.90288 0.76944 -0.21331 -0.23747 0.18230 1.17441 0.81397 0.75911 0.35197 0.90420 0.90288 0.76944 -0.21332 -0.23747 0.18231 1.17447 0.81376 0.73513 0.80211 0.73445 0.95150 0.85147 0.02286 0.17965 0.25549 1.17447 0.81376 0.73513 0.80211 0.73445 0.95150 0.85147 0.02286 0.17965 0.25549 1.17443 0.81397 0.77314 0.30495 0.73509 0.96510 0.83533 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0.81401 0.76537 0.53827 0.89692 0.72558 0.97091 0.01469 0.21586 0.12551 0.51142 0.23031 0.51142 0.23031 0.51142 0.23031 0.51142 0.23031 0.50551 0.24736 0.50534 0.24541 0.51191 0.26200 0.51191 0.26200 0.50551 0.24736 0.50534 0.24541 0.51191 0.26200 0.50551 0.24736 0.50534 0.24541 0.51191 0.26200 0.50534 0.24541 0.50551 0.24736 0.50411 0.20726 0.50411 0.20727 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 Cl Cl O O O O C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H -0.043358 -0.043356 -0.321344 -0.321334 -0.197531 -0.197549 0.592524 0.592522 0.592517 0.592513 -0.520888 -0.520889 0.456319 0.456335 -0.578412 -0.578423 -0.578382 -0.578372 -0.802459 -0.802458 -0.802460 -0.802460 0.194908 0.194908 -0.241548 -0.241558 0.258267 0.258271 0.258266 0.258267 0.247129 0.249255 0.226093 0.226094 0.247130 0.249255 0.226095 0.247129 0.249255 0.226096 0.249256 0.247129 0.288627 0.288622 0.00000 -1.82515412e-04 -1.62692969e-04 3.83450274e-05 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.0005 -0.0004 0.0001 0.0006 -166.3266 -143.5231 -176.6947 0.0003 -7.7108 -0.0018 -4.1451 18.6584 -14.5133 0.0003 -7.7108 -0.0018 -0.8835 0.1133 -0.2636 -0.2505 0.1789 -0.1122 -0.3141 0.0359 -0.0718 0.0333 -35885.9696 -1736.5071 -485.1193 -0.1393 -323.2935 -0.1298 0.0523 -179.3004 0.0639 -5290.0090 -5961.2498 -391.6384 -0.0433 -64.4786 -0.0487 0 -1992.4066782 7.213E-9 3.937E-4 -3.0818056,13.8720523,-10.7902467,0.0002423,-5.7327934,-0.0013081 C01 [X(C20H18Cl2O4)] -0.0001825 -0.0001627 0.0000383 @ 0.000646473 -0.000000339 0.000103858 -0.000646310 -0.000000365 -0.000104046 -0.000597427 0.000005522 0.000506005 0.000583408 0.000002536 -0.000496529 -0.000220266 0.000014309 -0.001179152 0.000220750 0.000011438 0.001186346 0.000936624 -0.000192348 0.000191209 -0.000936440 -0.000192503 -0.000190917 0.000936893 0.000191931 0.000192159 -0.000936422 0.000192154 -0.000191819 -0.001683959 0.000000631 -0.000312722 0.001683617 0.000000557 0.000312576 0.000915855 0.000004601 0.000306360 -0.000906491 0.000005142 -0.000304755 -0.000560408 -0.000129143 -0.000211171 0.000558709 -0.000128890 0.000209855 -0.000557869 0.000128416 -0.000209334 0.000556233 0.000128006 0.000207512 -0.000337735 0.000369257 -0.000092708 0.000337745 0.000369375 0.000092747 -0.000338186 -0.000369290 -0.000093193 0.000338207 -0.000369343 0.000093390 0.000476868 -0.000037904 0.000540159 -0.000466948 -0.000030231 -0.000558386 -0.000048546 0.000014061 0.000313617 0.000045768 0.000011480 -0.000312522 0.000003232 0.000144287 0.000063568 -0.000003309 0.000144131 -0.000062451 0.000003373 -0.000143950 0.000063480 -0.000003534 -0.000143776 -0.000062398 -0.000039035 -0.000010034 0.000025107 -0.000025304 -0.000010979 -0.000028551 0.000139937 0.000024202 0.000032295 -0.000139886 0.000024164 -0.000032358 0.000038948 -0.000010156 -0.000025036 0.000025281 -0.000010924 0.000028548 0.000139920 -0.000024152 0.000032299 -0.000038944 0.000009983 0.000025334 -0.000025324 0.000011134 -0.000028729 -0.000139886 -0.000024175 -0.000032357 0.000025290 0.000011087 0.000028709 0.000038850 0.000010041 -0.000025276 -0.000017000 -0.000000011 -0.000091961 0.000017245 0.000000067 0.000091238 375.1175999999997 AuxInfo=1/0/N:19,21,20,22,25,26,15,17,16,18,7,9,8,10,13,14,23,24,11,12,1,2,5,6,3,4/E:(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)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,23.1,24.1/rA:44ClClOOO1O1C3C3C3C3C3C3C3C3C3C3C3C3CCCCC3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;s1s7s9;s2s8s10;s3;s4;s7s13;s8s14;s9s13;s10s14;s7;s8;s9;s10;s3s5;s4s6;s23;s24s25;s15;s16;s17;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2068 CBGUSER 000291007 EM64L-G09RevD.01 11-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 126 C1[X(C20H18Cl2O4)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 375.1175999999997 0 1 AuxInfo=1/0/N:19,21,20,22,25,26,15,17,16,18,7,9,8,10,13,14,23,24,11,12,1,2,5,6,3,4/E:(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)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,23.1,24.1/rA:44ClClOOO1O1C3C3C3C3C3C3C3C3C3C3C3C3CCCCC3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;s1s7s9;s2s8s10;s3;s4;s7s13;s8s14;s9s13;s10s14;s7;s8;s9;s10;s3s5;s4s6;s23;s24s25;s15;s16;s17;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-386.inp" -scrdir="/scratch/" chk=000291007-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 000291007 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 35 35 16 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 (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| 0.001684 0.000397 0.007494 0.002692 0.000450 0.000300 0.001800 0.001200 NO NO NO NO -1.836311e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2239.0991681189 312 720 312 102 102 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 44 44 44 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 0 375.1175999999997 AuxInfo=1/0/N:19,21,20,22,25,26,15,17,16,18,7,9,8,10,13,14,23,24,11,12,1,2,5,6,3,4/E:(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)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,23.1,24.1/rA:44ClClOOO1O1C3C3C3C3C3C3C3C3C3C3C3C3CCCCC3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;s1s7s9;s2s8s10;s3;s4;s7s13;s8s14;s9s13;s10s14;s7;s8;s9;s10;s3s5;s4s6;s23;s24s25;s15;s16;s17;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 17.580466 0.000000 6.031224 11.664608 0.000000 11.664604 6.031227 5.983696 0.000000 6.663119 11.131720 2.358003 5.110583 0.000000 11.131665 6.663165 5.110532 2.357985 5.248929 0.000000 2.793765 15.164473 3.748715 9.332339 4.571454 8.724765 0.000000 15.164509 2.793764 9.332402 3.748717 8.724824 4.571599 12.657377 0.000000 2.793764 15.165690 3.748736 9.332895 4.571219 8.725313 2.502564 12.903408 0.000000 15.165651 2.793763 9.332832 3.748746 8.725365 4.571129 12.903320 2.502567 12.659333 0.000000 1.831362 15.770773 4.200095 9.889197 4.980001 9.301036 1.417730 13.370112 1.417728 13.371105 0.000000 15.770770 1.831362 9.889197 4.200098 9.301090 4.980035 13.370068 1.417729 13.371147 1.417729 13.966726 0.000000 4.595457 13.050933 1.437450 7.262553 2.815558 6.538847 2.442442 10.685706 2.442443 10.686379 2.764094 11.260690 0.000000 13.050941 4.595444 7.262562 1.437466 6.538913 2.815568 10.685663 2.442435 10.686442 2.442435 11.260700 2.764082 8.591707 0.000000 4.102644 13.773822 2.448419 7.995869 3.489825 7.322855 1.416644 11.273956 2.855951 11.544221 2.418349 11.987647 1.404815 9.325164 0.000000 13.773859 4.102644 7.995938 2.448417 7.322913 3.489987 11.273953 1.416645 11.544317 2.855955 11.987693 2.418349 9.325212 1.404812 9.899823 0.000000 4.102645 13.775137 2.448449 7.996506 3.489523 7.323495 2.855952 11.544569 1.416645 11.275853 2.418350 11.988828 1.404816 9.326040 2.457310 10.201184 0.000000 13.775094 4.102645 7.996433 2.448462 7.323546 3.489385 11.544471 2.855956 11.275854 1.416646 11.988781 2.418350 9.325970 1.404813 10.201076 2.457315 9.901659 0.000000 3.105352 16.058959 4.994657 10.294644 5.669139 9.729492 1.515086 13.457272 3.891655 13.927477 2.568649 14.280825 3.834578 11.628526 2.547319 12.080023 4.371038 12.592481 0.000000 16.059029 3.105350 10.294760 4.994656 9.729553 5.669360 13.457316 1.515086 13.927601 3.891657 14.280907 2.568648 11.628614 3.834572 12.080074 2.547320 12.592616 4.371042 14.129706 0.000000 3.105352 16.061313 4.994688 10.295673 5.668742 9.730498 3.891655 13.928414 1.515086 13.460243 2.568647 14.282893 3.834578 11.629989 4.371037 12.593026 2.547319 12.082782 5.134530 15.035684 0.000000 16.061239 3.105350 10.295555 4.994701 9.730548 5.668575 13.928289 3.891656 13.460199 1.515086 14.282812 2.568648 11.629878 3.834572 12.592890 4.371040 12.082732 2.547320 15.035530 5.134530 14.133775 0.000000 6.869785 10.712704 1.418800 4.827926 1.248710 4.431221 4.598193 8.337984 4.598096 8.338352 5.072108 8.901012 2.455261 6.188701 3.312759 6.962338 3.312627 6.962772 5.757970 9.343168 5.757807 9.343839 0.000000 10.712694 6.869794 4.827930 1.418762 4.431254 1.248720 8.337938 4.598244 8.338386 4.598046 8.901006 5.072111 6.188689 2.455256 6.962289 3.312819 6.962815 3.312551 9.343088 5.758055 9.343905 5.757726 3.852148 0.000000 8.260787 9.339300 2.358180 3.642527 2.452301 2.947631 5.912984 7.014950 5.913171 7.015105 6.440152 7.548899 3.712392 4.904444 4.549328 5.679761 4.549565 5.679950 7.010375 8.050568 7.010696 8.050840 1.485317 2.477923 0.000000 9.339290 8.260803 3.642542 2.358174 2.947658 2.452297 7.014892 5.913027 7.015158 5.913154 7.548895 6.440164 4.904440 3.712409 5.679698 4.549373 5.680021 4.549536 8.050465 7.010439 8.050937 7.010657 2.477920 1.485324 1.361432 0.000000 4.974782 13.342718 2.666741 7.684647 3.612183 6.999505 2.181621 10.765025 3.950299 11.258155 3.420582 11.579356 2.170035 8.969808 1.094544 9.403829 3.441991 9.954693 2.760182 11.462816 5.465361 12.396699 3.355425 6.665364 4.398485 5.463244 0.000000 13.342781 4.974783 7.684764 2.666731 6.999561 3.612424 10.765054 2.181623 11.258282 3.950301 11.579431 3.420583 8.969896 2.170034 9.403865 1.094543 9.954837 3.441994 11.462792 2.760187 12.396864 5.465363 6.665443 3.355523 5.463350 4.398552 8.816758 0.000000 4.974782 13.345115 2.666792 7.685817 3.611669 7.000689 3.950300 11.259487 2.181621 10.767800 3.420582 11.581513 2.170038 8.971415 3.441992 9.955668 1.094544 9.406416 5.465362 12.397513 2.760181 11.466351 3.355197 6.666336 4.398922 5.463838 4.333712 9.825782 0.000000 13.345033 4.974782 7.685673 2.666808 7.000733 3.611397 11.259342 3.950303 10.767755 2.181622 11.581421 3.420583 8.971287 2.170038 9.955507 3.441995 9.406363 1.094543 12.397335 5.465365 11.466360 2.760183 6.666245 3.355057 5.463700 4.398853 9.825585 4.333714 8.819908 0.000000 3.000595 16.871935 5.666070 11.178338 6.614668 10.449004 2.174738 14.295644 4.243808 14.753776 2.892973 15.109708 4.484791 12.487847 3.284730 12.935826 4.881570 13.431436 1.105330 14.955740 5.335665 15.842321 6.589939 10.156462 7.792594 8.908667 3.534619 12.325033 5.957462 13.226978 0.000000 3.005868 16.594900 5.686350 10.746405 5.971762 10.393926 2.173517 13.968871 4.243170 14.437496 2.893922 14.800610 4.481194 12.113581 3.281462 12.574406 4.879362 13.083843 1.105300 14.643466 5.335634 15.548093 6.274403 9.898126 7.605519 8.544294 3.532232 11.944906 5.956031 12.873744 1.772802 0.000000 4.204379 15.541838 4.952677 9.904465 5.603861 9.332800 2.167681 12.889233 4.669934 13.537563 3.473510 13.790198 4.037078 11.194982 2.635492 11.531981 4.872974 12.239694 1.102412 13.468149 6.026515 14.715415 5.630005 8.969562 6.757131 7.745917 2.385075 10.846667 5.942824 12.137551 1.791337 1.790782 0.000000 15.541939 4.204377 9.904628 4.952675 9.332864 5.604148 12.889312 2.167680 13.537722 4.669937 13.790314 3.473510 11.195113 4.037076 11.532072 2.635494 12.239868 4.872979 13.468182 1.102411 14.715603 6.026516 8.969672 5.630121 7.746060 6.757216 10.846732 2.385081 12.137768 5.942828 14.295184 13.968177 12.754195 0.000000 16.872010 3.000577 11.178452 5.666072 10.449068 6.614865 14.295694 2.174737 14.753901 4.243808 15.109794 2.892967 12.487938 4.484787 12.935884 3.284734 13.431571 4.881574 14.955750 1.105330 15.842476 5.335664 10.156538 6.590012 8.908762 7.792652 12.325067 3.534635 13.227155 5.957470 15.814987 15.418423 14.295163 1.791336 0.000000 16.594964 3.005880 10.746513 5.686347 10.393984 5.971983 13.968907 2.173516 14.437609 4.243172 14.800683 2.893926 12.113660 4.481185 12.574450 3.281460 13.083968 4.879363 14.643460 1.105300 15.548237 5.335632 9.898204 6.274489 8.544396 7.605584 11.944923 3.532226 12.873908 5.956027 15.418406 15.219292 13.968141 1.790781 1.772801 0.000000 4.204379 15.545067 4.952721 9.905871 5.603301 9.334196 4.669934 13.539279 2.167681 12.892884 3.473509 13.793038 4.037079 11.196992 4.872974 12.240910 2.635493 11.535304 6.026516 14.716452 1.102412 13.472907 5.629771 8.970686 6.757567 7.746557 5.942823 12.137756 2.385073 10.850712 6.284098 6.283892 6.836766 14.473484 15.514984 15.214524 0.000000 3.000650 16.874221 5.666081 11.179294 6.614311 10.449943 4.243834 14.754659 2.174741 14.298510 2.893002 15.111699 4.484784 12.489230 4.881578 13.431934 3.284713 12.938467 5.335699 15.842438 1.105331 14.959690 6.589778 10.157214 7.792871 8.909088 5.957471 13.226490 3.534584 12.328445 5.306767 5.595036 6.284117 15.514118 16.683483 16.308259 1.791335 0.000000 3.005813 16.597293 5.686393 10.747459 5.971400 10.394930 4.243144 14.438332 2.173512 13.972005 2.893890 14.802709 4.481201 12.115069 4.879350 13.084275 3.281478 12.577334 5.335600 15.548027 1.105299 14.647834 6.274273 9.898956 7.605851 8.544785 5.956019 12.873049 3.532262 11.948763 5.594951 5.306644 6.283872 15.213368 16.308096 16.120186 1.790781 1.772804 0.000000 15.544972 4.204377 9.905719 4.952737 9.334243 5.603073 13.539129 4.669937 12.892816 2.167681 13.792933 3.473510 11.196852 4.037076 12.240746 4.872978 11.535227 2.635493 14.716275 6.026517 13.472886 1.102412 8.970597 5.629665 7.746429 6.757512 12.137565 5.942826 10.850675 2.385076 15.514810 15.214358 14.473274 6.836768 6.284094 6.283896 12.759514 14.299743 13.973286 0.000000 16.597192 3.005846 10.747318 5.686393 10.394960 5.971224 14.438182 4.243151 13.971930 2.173512 14.802601 2.893905 12.114932 4.481184 13.084115 4.879349 12.577254 3.281467 15.547850 5.335609 14.647801 1.105300 9.898873 6.274186 8.544676 7.605803 12.872861 5.956013 11.948719 3.532239 16.307916 16.120021 15.213160 6.283880 5.594963 5.306652 13.973275 15.422643 15.223916 1.790781 0.000000 16.874168 3.000613 11.179198 5.666107 10.450011 6.614169 14.754557 4.243830 14.298486 2.174741 15.111640 2.892989 12.489142 4.484787 13.431821 4.881585 12.938438 3.284725 15.842308 5.335689 14.959711 1.105331 10.157164 6.589710 8.909008 7.792845 13.226351 5.957481 12.328456 3.534612 16.683351 16.308142 15.513954 6.284110 5.306755 5.595020 14.299782 15.818837 15.422699 1.791335 1.772804 0.000000 8.504436 9.331730 2.476786 4.078973 3.380519 2.686625 6.137139 7.102978 6.137421 7.102982 6.674260 7.606519 3.914024 5.143858 4.755024 5.855738 4.755380 5.855745 7.229458 8.101620 7.229948 8.101620 2.218803 2.714180 1.094988 2.144321 4.576048 5.674397 4.576704 5.674410 7.895340 7.950339 6.955939 7.824307 9.038721 8.460913 6.956622 7.895778 7.950823 7.824294 8.460929 9.038716 0.000000 9.331734 8.504453 4.079011 2.476802 2.686673 3.380523 7.102909 6.137151 7.103087 6.137449 7.606533 6.674278 5.143879 3.914056 5.855661 4.755034 5.855874 4.755412 8.101479 7.229463 8.101793 7.229984 2.714189 2.218810 2.144327 1.094989 5.674252 4.576046 5.674641 4.576745 9.038593 8.460772 7.824105 6.955940 7.895343 7.950348 7.824515 9.038870 8.461116 6.956663 7.950848 7.895824 3.121018 0.000000 C20H18Cl2O4 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 0 375.1175999999997 AuxInfo=1/0/N:19,21,20,22,25,26,15,17,16,18,7,9,8,10,13,14,23,24,11,12,1,2,5,6,3,4/E:(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)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,23.1,24.1/rA:44ClClOOO1O1C3C3C3C3C3C3C3C3C3C3C3C3CCCCC3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;s1s7s9;s2s8s10;s3;s4;s7s13;s8s14;s9s13;s10s14;s7;s8;s9;s10;s3s5;s4s6;s23;s24s25;s15;s16;s17;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.7099379 0.0364825 0.0353058 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= 20100 NPrTT= 101174 LenC2= 13170 LenP2D= 39802. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 312 RedAO= T EigKep= 4.66D-04 NBF= 312 NBsUse= 312 1.00D-06 EigRej= -1.00D+00 NBFU= 312 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= 266 266 266 266 266 MxSgAt= 44 MxSgA2= 44. 1 Closed 1 0 1 -1991.86746667249 -1991.71152918596 0.155937486535 -1992.13455192931 -0.423022743358 -1992.06464716370 0.069904765610 -1992.34851043977 -0.283863276069 -1992.40348762035 -0.054977180579 -1992.40595707508 -0.002469454725 -1992.40675428055 -0.000797205478 -1992.40679770510 -0.000043424548 -1992.40668224040 0.000115464705 -1992.40668598942 -0.000003749024 -1992.40668404742 0.000001942000 -1992.40668726497 -0.000003217550 -1992.40668782366 -0.000000558689 -1992.40668782937 -0.000000005714 -1992.40668782968 -0.000000000306 -1992.40668782969 -0.000000000013 -1992.40668782972 -0.000000000031 -1992.40668783 18 1.984609081622e+03 -9.164806018318e+03 2.948691080747e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 314926 IEndB= 314926 NGot= 402653184 MDV= 402452555 LenX= 402452555 LenY= 402354770 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= 44. Will process 45 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111 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= 402652428 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= 540000000 NMat= 135 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= 135 NMatS0= 135 NMatT0= 0 NMatD0= 135 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 135 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 132 vectors produced by pass 0 Test12= 2.14D-14 1.00D-09 XBig12= 6.99D+02 1.15D+01. AX will form 132 AO Fock derivatives at one time. 132 vectors produced by pass 1 Test12= 2.14D-14 1.00D-09 XBig12= 1.99D+02 3.60D+00. 132 vectors produced by pass 2 Test12= 2.14D-14 1.00D-09 XBig12= 8.92D-01 1.20D-01. 132 vectors produced by pass 3 Test12= 2.14D-14 1.00D-09 XBig12= 7.81D-04 4.93D-03. 101 vectors produced by pass 4 Test12= 2.14D-14 1.00D-09 XBig12= 2.39D-07 7.29D-05. 23 vectors produced by pass 5 Test12= 2.14D-14 1.00D-09 XBig12= 5.25D-11 6.50D-07. 3 vectors produced by pass 6 Test12= 2.14D-14 1.00D-09 XBig12= 8.89D-15 6.62D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 655 with 135 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 269.93 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 430.564 0.000 233.009 -12.189 0.001 146.227 647.524 -0.001 423.997 -36.999 0.009 299.042 (Enter /mnt/data/applications/G09/g09/l716.exe) PT5165.400S 2018-04-11T19:16:27.000+02:00 -100.70868 -100.70868 -18.82894 -18.82894 -18.78243 -18.78243 -10.05331 -10.05329 -9.98035 -9.98035 -9.96976 -9.96975 -9.95556 -9.95506 -9.94154 -9.94154 -9.94152 -9.94152 -9.92392 -9.92391 -9.92390 -9.92390 -9.90311 -9.90311 -9.90310 -9.90310 -9.18774 -9.18773 -7.01321 -7.01321 -7.00006 -7.00006 -6.99944 -6.99943 -1.02873 -1.02815 -0.95767 -0.95754 -0.82199 -0.82190 -0.77438 -0.77027 -0.75936 -0.73161 -0.73161 -0.70555 -0.69383 -0.65625 -0.64017 -0.63701 -0.63700 -0.63022 -0.59574 -0.55118 -0.54580 -0.54579 -0.51271 -0.49933 -0.49726 -0.46371 -0.46328 -0.45536 -0.45219 -0.44259 -0.43259 -0.42036 -0.41061 -0.39908 -0.39717 -0.39650 -0.39313 -0.39201 -0.38289 -0.38284 -0.38016 -0.37669 -0.37668 -0.37203 -0.36982 -0.36603 -0.35665 -0.35012 -0.34836 -0.33315 -0.33195 -0.33153 -0.33135 -0.32099 -0.32025 -0.29281 -0.29267 -0.28351 -0.28094 -0.27696 -0.27305 -0.27303 -0.25465 -0.25024 -0.23417 -0.23414 -0.22199 -0.22161 -0.13960 -0.05381 -0.05283 -0.05208 -0.05148 -0.04042 -0.02017 -0.02014 0.02010 0.04959 0.06190 0.07061 0.07339 0.09497 0.09730 0.09731 0.09988 0.10250 0.10443 0.11182 0.12350 0.12536 0.12549 0.13604 0.14048 0.15084 0.15140 0.15557 0.15940 0.15956 0.16133 0.16671 0.16672 0.16689 0.17112 0.17428 0.18005 0.18263 0.21228 0.21423 0.22528 0.22532 0.23105 0.23138 0.23548 0.24072 0.24447 0.24620 0.24832 0.24860 0.25198 0.25209 0.26806 0.27200 0.27250 0.28590 0.29230 0.29268 0.29839 0.30608 0.31763 0.31985 0.32297 0.32398 0.33381 0.34096 0.34102 0.34314 0.35680 0.35772 0.36505 0.36537 0.36985 0.37167 0.37273 0.37382 0.38176 0.38990 0.39178 0.39377 0.41224 0.41509 0.41812 0.42422 0.42446 0.43448 0.44066 0.44102 0.44594 0.45140 0.46858 0.47131 0.48090 0.48418 0.49579 0.50938 0.51138 0.52714 0.53066 0.54215 0.55584 0.56492 0.56504 0.56846 0.58115 0.59820 0.60680 0.64395 0.64455 0.65646 0.66381 0.67265 0.69146 0.69316 0.69332 0.70112 0.70529 0.70714 0.70720 0.71244 0.71253 0.75059 0.75223 0.76391 0.77996 0.80301 0.80593 0.81971 0.83795 0.83910 0.87071 0.87408 0.88661 0.88671 0.88812 0.91652 0.92138 0.93713 0.94306 0.94574 0.95800 0.96785 0.98139 1.00048 1.00259 1.00299 1.01044 1.01721 1.05148 1.05216 1.07240 1.07552 1.09332 1.09359 1.12063 1.12450 1.13340 1.14313 1.14390 1.14393 1.15883 1.18086 1.26768 1.26916 1.27116 1.27313 1.30471 1.30477 1.30479 1.37775 1.39805 1.40466 1.66388 1.68326 1.74835 1.74933 5.87715 5.87715 5.91265 5.91269 5.95219 5.95220 8.83978 8.84003 22.25269 22.28334 22.29405 22.41094 22.50026 22.50342 22.52810 22.56930 22.56935 22.62234 22.62285 22.62495 22.62503 22.65618 22.65700 22.67718 22.67888 22.68518 22.78147 22.78255 41.51458 41.51655 41.53504 41.53799 217.74622 217.74646 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 Cl Cl O O O O C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H -0.043359 -0.043357 -0.321333 -0.321324 -0.197532 -0.197548 0.592516 0.592514 0.592509 0.592506 -0.520887 -0.520887 0.456233 0.456249 -0.578376 -0.578387 -0.578346 -0.578336 -0.802456 -0.802455 -0.802458 -0.802457 0.194920 0.194920 -0.241553 -0.241564 0.258267 0.258271 0.258265 0.258267 0.247129 0.249255 0.226095 0.226095 0.247130 0.249256 0.226097 0.247128 0.249255 0.226098 0.249256 0.247129 0.288631 0.288626 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 Cl Cl O O O O C C C C C C C C C C C C C C C C C C C C -0.043359 -0.043357 -0.321333 -0.321324 -0.197532 -0.197548 0.592516 0.592514 0.592509 0.592506 -0.520887 -0.520887 0.456233 0.456249 -0.320110 -0.320116 -0.320080 -0.320069 -0.079977 -0.079975 -0.079978 -0.079975 0.194920 0.194920 0.047078 0.047062 0.00000 1.86329672e-04 1.61980798e-04 3.69641692e-05 4.30563685e+02 3.67207577e-04 2.33009370e+02 -1.21886376e+01 9.41094561e-04 1.46226753e+02 -31.8189 -15.2913 -3.6539 -0.0027 -0.0026 -0.0023 2.8580 8.6699 12.8288 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -31.8181 -15.2913 8.6699 20.3861 35.7098 38.7035 43.9419 83.0607 102.4689 125.6308 134.1567 138.5401 138.5493 139.6606 140.1764 161.0492 170.6953 198.4462 208.3176 225.5464 225.5523 232.8537 232.9592 267.4783 274.9042 275.0347 315.2628 317.4394 324.2307 334.1421 345.2555 404.0285 455.6461 502.2588 504.1285 518.2730 518.3577 536.3248 539.4932 553.7177 555.5843 571.6507 572.4074 600.0922 610.9362 631.6477 696.9045 710.3952 714.3701 725.1961 731.2334 841.1908 872.2031 872.2566 891.1665 896.0755 919.5093 926.9544 951.5753 951.6085 957.6405 963.9175 1011.7238 1013.4537 1015.9921 1023.6837 1024.6398 1038.9332 1038.9357 1048.2659 1048.2742 1048.3714 1048.4489 1087.5804 1101.5135 1139.0089 1139.5892 1235.7877 1235.8385 1264.4562 1286.0539 1304.3447 1307.2453 1366.3214 1366.3340 1401.5367 1401.5507 1402.7143 1402.7500 1410.5171 1410.6283 1422.3076 1422.4025 1461.6795 1461.7116 1462.1137 1462.1296 1476.7098 1476.7259 1481.6435 1481.7029 1593.1409 1593.3813 1608.2469 1608.3207 1634.7844 1638.1055 1658.5669 2987.3329 2987.3414 2987.6888 2987.7131 3068.0313 3068.0395 3068.0509 3068.0535 3098.0987 3098.1144 3098.5446 3098.5507 3156.4730 3156.4846 3158.4798 3158.4909 3164.0096 3167.7187 6.5678 3.9855 7.3587 11.2525 9.0975 8.3042 10.8303 7.8796 5.3382 4.2109 2.9044 1.0359 1.0355 1.0764 1.3181 7.4085 2.5193 4.4539 4.9636 2.8821 2.8852 5.8945 5.9175 9.9559 3.0188 3.0837 7.3572 4.8937 5.8289 6.7962 6.8996 7.4558 5.3148 4.2978 4.5589 3.0862 3.0799 4.0779 4.0489 5.2994 4.8321 4.9904 4.9460 4.4458 6.8381 8.0993 6.4342 5.1733 10.8565 3.0014 3.2474 6.0558 1.3067 1.3066 1.6312 1.8015 2.1225 5.3476 3.0917 3.0898 3.4016 3.3513 1.0867 1.8070 1.7106 5.5933 7.6116 1.7529 1.7529 1.5157 1.5157 1.5612 1.5606 4.7737 2.6724 1.5185 1.5638 1.3383 1.3385 1.8388 1.5092 5.9912 5.8165 7.2397 7.2361 1.3116 1.3109 1.2575 1.2542 2.4263 2.4331 3.0201 3.0224 1.0449 1.0449 1.0444 1.0444 1.1620 1.1622 1.2223 1.2228 5.6066 5.6237 9.1698 9.1729 12.0245 11.3007 6.6717 1.0368 1.0368 1.0368 1.0368 1.0973 1.0973 1.0973 1.0973 1.1000 1.1000 1.0998 1.0998 1.0928 1.0928 1.0931 1.0931 1.0993 1.0868 0.0039 0.0005 0.0003 0.0028 0.0068 0.0073 0.0123 0.0320 0.0330 0.0392 0.0308 0.0117 0.0117 0.0124 0.0153 0.1132 0.0432 0.1033 0.1269 0.0864 0.0865 0.1883 0.1892 0.4197 0.1344 0.1374 0.4308 0.2905 0.3610 0.4471 0.4846 0.7171 0.6501 0.6388 0.6826 0.4884 0.4876 0.6911 0.6943 0.9573 0.8788 0.9608 0.9548 0.9433 1.5038 1.9039 1.8412 1.5382 3.2643 0.9300 1.0230 2.5247 0.5857 0.5857 0.7632 0.8523 1.0573 2.7072 1.6494 1.6485 1.8380 1.8346 0.6554 1.0935 1.0404 3.4534 4.7083 1.1148 1.1147 0.9813 0.9813 1.0110 1.0108 3.3268 1.9105 1.1607 1.1966 1.2042 1.2044 1.7322 1.4707 6.0055 5.8563 7.9630 7.9592 1.5180 1.5171 1.4578 1.4541 2.8442 2.8525 3.5997 3.6029 1.3153 1.3154 1.3155 1.3155 1.4930 1.4933 1.5810 1.5817 8.3841 8.4122 13.9738 13.9799 18.9338 17.8665 10.8131 5.4516 5.4516 5.4529 5.4529 6.0855 6.0856 6.0856 6.0856 6.2206 6.2206 6.2215 6.2215 6.4151 6.4152 6.4246 6.4247 6.4842 6.4256 0.0000 0.1043 0.0310 0.0328 0.0000 1.1417 0.0000 0.7525 0.0000 12.3687 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