Gaussian 09 GINC-KIMIK2065 CBGUSER 000219941 EM64L-G09RevD.01 27-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 268.17949999999985 0 1 AuxInfo=1/0/N:21,20,19,16,17,13,15,11,8,14,12,5,6,7,9,10,18,2,4,1,3/CRV:4.3,5.3,6.3,7.3,8.3,10.3,12.3,13.3,14.3,15.3,16.3,17.3,18.1,19.1/rA:39OO1OO1C3C3C3CC3C3C3CC3C3C3C3C3C3CCCHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;;s2s6s8;s1s7;s6;s8;s5;s10s11;s7;s13;s15s16;s3s4s12;s3;s1;s19;s8;s8;s11;s12;s12;s13;s14;s15;s16;s17;s19;s19;s20;s20;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-5169.inp" -scrdir="/scratch/" chk=000219941.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 000219941 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 16 16 16 16 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 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 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 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 (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 1 1 2 3 3 4 5 5 5 6 6 7 7 8 8 8 8 10 11 11 12 12 12 13 13 14 15 15 16 16 17 19 19 19 20 20 20 21 21 21 10 20 9 18 19 18 6 7 13 9 11 10 15 9 12 22 23 14 14 24 18 25 26 16 27 28 17 29 17 30 31 21 32 33 34 35 36 37 38 39 1.372 1.4506 1.2091 1.3758 1.4631 1.2088 1.4353 1.4196 1.4302 1.4955 1.3774 1.4435 1.4264 1.5169 1.525 1.1098 1.1175 1.3803 1.4171 1.0928 1.5026 1.1115 1.1197 1.3747 1.089 1.0842 1.3739 1.0926 1.4227 1.0906 1.0882 1.5142 1.1053 1.1045 1.0981 1.0939 1.094 1.0962 1.1006 1.0977 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 18 6 6 7 5 5 9 5 5 10 9 9 9 12 12 22 2 2 6 1 1 7 6 6 14 8 8 8 18 18 25 5 5 16 10 10 11 7 7 17 13 13 17 15 15 16 3 3 4 3 3 3 21 21 32 1 1 1 34 34 35 19 19 19 37 37 38 1 3 5 5 5 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 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 20 19 7 13 13 9 11 11 10 15 15 12 22 23 22 23 23 6 8 8 7 14 14 14 24 24 18 25 26 25 26 26 16 27 27 11 28 28 17 29 29 17 30 30 16 31 31 4 12 12 21 32 33 32 33 33 34 35 36 35 36 36 37 38 39 38 39 39 117.9766 118.2339 119.0109 122.6086 118.3786 120.1133 120.7323 119.1504 118.1206 119.9566 121.921 112.008 110.7102 108.4371 110.9924 110.2705 104.1054 122.9743 122.7013 114.2905 112.2369 125.6794 122.0837 121.2712 120.5096 118.2186 111.2001 111.3111 110.2095 110.7514 108.9655 104.1593 120.584 119.1704 120.2357 118.7448 122.3554 118.8995 120.3577 118.2104 121.4318 120.7596 120.5378 118.7022 119.9534 120.9738 119.0719 122.197 108.3965 129.4065 109.8559 100.7786 108.5001 113.3071 112.6711 110.9907 101.6583 110.2506 110.2479 111.0991 111.0748 112.0475 111.501 111.1695 111.5665 107.4422 107.7799 107.1623 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 20 20 10 10 10 19 19 18 18 18 7 7 13 13 6 6 13 13 6 6 7 7 5 5 11 11 5 5 9 9 5 5 15 15 5 5 10 10 12 12 22 22 23 23 9 9 9 22 22 22 23 23 23 1 1 7 7 6 6 24 24 8 8 25 25 26 26 5 5 27 27 7 7 29 29 13 13 30 30 3 3 3 32 32 32 33 33 33 1 1 1 1 1 3 3 3 3 3 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 10 10 10 10 11 11 11 11 12 12 12 12 12 12 13 13 13 13 15 15 15 15 16 16 16 16 19 19 19 19 19 19 19 19 19 10 10 20 20 20 18 18 19 19 19 6 6 6 6 7 7 7 7 13 13 13 13 9 9 9 9 11 11 11 11 10 10 10 10 15 15 15 15 9 9 9 9 9 9 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 14 14 18 18 18 18 18 18 16 16 16 16 17 17 17 17 17 17 17 17 21 21 21 21 21 21 21 21 21 7 14 34 35 36 4 12 21 32 33 9 11 9 11 10 15 10 15 16 27 16 27 2 8 2 8 14 24 14 24 1 14 1 14 17 29 17 29 2 6 2 6 2 6 18 25 26 18 25 26 18 25 26 11 28 11 28 10 28 10 28 3 4 3 4 3 4 17 30 17 30 16 31 16 31 15 31 15 31 37 38 39 37 38 39 37 38 39 179.3568 -0.6103 -179.7748 62.3268 -61.9055 2.9085 -177.0612 77.264 -162.9362 -46.3067 -178.4733 2.2541 2.0335 -177.2391 -1.0792 179.3915 178.4356 -1.0937 -179.584 1.5563 0.9197 -177.94 -104.5629 77.5037 74.7212 -103.2122 -2.0536 178.2352 178.6668 -1.0443 179.7444 -0.2872 -0.736 179.2324 0.4454 -179.6839 -179.0655 0.8051 13.2552 -168.805 137.7205 -44.3397 -108.6589 69.2809 -157.3985 78.5981 -36.4516 78.2932 -45.7101 -160.7599 -36.54 -160.5434 84.4069 -179.5037 0.7155 0.5322 -179.2486 0.6488 -179.5627 -179.6336 0.1549 -154.5739 25.4592 -30.2534 149.7797 83.7515 -96.2154 -0.088 -179.8389 178.7595 -0.9914 0.4036 -179.9434 -179.4628 0.1902 -0.5886 179.7518 179.1668 -0.4928 171.2554 -68.8748 50.6842 59.4114 179.2812 -61.1598 -67.6495 52.2203 171.7793 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 206 234 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 39 39 39 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= 13203 NPrTT= 67656 LenC2= 10826 LenP2D= 34178. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 246 RedAO= T EigKep= 2.73D-04 NBF= 246 NBsUse= 246 1.00D-06 EigRej= -1.00D+00 NBFU= 246 Using GEDIIS/GDIIS optimizer. local minimum Step number 15 out of a maximum of 206 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00093 0.00413 0.00489 0.00584 0.00813 0.00960 0.00986 0.01644 0.01668 0.01721 0.01835 0.01871 0.01958 0.01973 0.01992 0.02040 0.02068 0.02106 0.02107 0.02142 0.02181 0.02239 0.02258 0.02726 0.03777 0.03887 0.04072 0.04623 0.05070 0.05440 0.05469 0.05628 0.05640 0.05830 0.09277 0.09571 0.09979 0.10611 0.11652 0.13017 0.13094 0.13785 0.15307 0.15827 0.15935 0.15996 0.15998 0.16001 0.16012 0.16015 0.16036 0.16049 0.16091 0.16353 0.21223 0.21911 0.21997 0.22030 0.22477 0.22627 0.23583 0.24216 0.24543 0.24599 0.24763 0.24892 0.25113 0.25530 0.27182 0.27915 0.29762 0.30287 0.30783 0.31022 0.31632 0.31776 0.32177 0.32426 0.32806 0.33100 0.33221 0.33601 0.33900 0.33974 0.34099 0.34333 0.34361 0.34410 0.34513 0.34563 0.34776 0.35038 0.35181 0.35551 0.35612 0.37565 0.38599 0.39183 0.39535 0.40807 0.41587 0.43142 0.46720 0.47200 0.47965 0.48290 0.49144 0.50283 0.50555 0.84946 1.00186 RFO step: Lambda=-1.36060844D-08. 1 2 0.00082837 0.00000055 0.00000014 0.00000001 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 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 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 2.63829 2.77238 2.39969 2.64111 2.82922 2.36921 2.74107 2.73824 2.71401 2.83363 2.65492 2.73180 2.70422 2.90205 2.91394 2.08015 2.09718 2.64918 2.68279 2.06920 2.86824 2.08685 2.09546 2.64088 2.06698 2.06568 2.63948 2.06591 2.69728 2.07029 2.06951 2.89349 2.08199 2.08687 2.07757 2.09107 2.09093 2.08994 2.08415 2.08560 2.05808 2.03398 2.07917 2.15264 2.04944 2.18198 2.07728 2.02365 2.07956 2.09687 2.10642 1.95559 1.96269 1.84911 1.95735 1.88124 1.84926 2.10265 2.07633 2.09668 2.00647 2.16820 2.10841 2.13524 2.06000 2.08758 1.95882 1.96414 1.88606 1.90590 1.88637 1.85813 2.11952 2.08558 2.07731 2.08366 2.11877 2.08062 2.10539 2.06568 2.11201 2.10297 2.09043 2.08970 2.09048 2.09908 2.09340 2.15285 1.92815 2.20209 1.93233 1.80690 1.89370 1.95684 1.94341 1.92526 1.83352 1.93807 1.93829 1.91795 1.91782 1.91671 1.91521 1.93348 1.93576 1.88755 1.88896 1.90167 3.12335 -0.00339 3.13890 1.06635 -1.07179 0.05188 -3.07547 1.48585 -2.69713 -0.65177 -3.03939 0.07580 0.17090 -2.99710 -0.02312 -3.13687 3.05382 -0.05993 3.12621 0.02727 0.05222 -3.04672 -2.49987 0.77461 0.66740 -2.34131 -0.07362 3.09699 3.04392 -0.06865 3.12093 -0.03495 -0.04866 3.07864 0.02495 -3.13208 -3.08837 0.03779 0.78141 -2.49108 3.00508 -0.26741 -1.26568 1.74502 -2.79232 1.33258 -0.71404 1.26434 -0.89395 -2.94056 -0.76457 -2.92286 1.31371 -3.11767 0.00593 0.03959 -3.12000 0.01574 -3.10825 3.12787 0.00388 -2.74237 0.41397 -0.55187 2.60447 1.46272 -1.66413 -0.00879 -3.13645 3.09035 -0.03731 0.02009 3.13878 -3.10565 0.01304 -0.02858 3.13584 3.09908 -0.01968 3.06262 -1.13761 0.97647 1.05436 3.13731 -1.03178 -1.11219 0.97076 3.08485 -0.00001 0.00000 -0.00003 -0.00002 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 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-0.00001 0.00000 0.00002 0.00003 0.00003 0.00002 0.00003 0.00002 -0.00003 -0.00003 -0.00004 -0.00004 0.00018 0.00015 0.00008 0.00016 0.00013 0.00006 0.00008 0.00006 -0.00001 2.63827 2.77236 2.39963 2.64097 2.82929 2.36920 2.74108 2.73821 2.71404 2.83366 2.65491 2.73182 2.70423 2.90201 2.91394 2.08014 2.09719 2.64918 2.68279 2.06920 2.86830 2.08687 2.09543 2.64088 2.06698 2.06569 2.63948 2.06591 2.69728 2.07029 2.06952 2.89342 2.08198 2.08686 2.07757 2.09108 2.09095 2.08993 2.08418 2.08561 2.05805 2.03400 2.07917 2.15264 2.04944 2.18189 2.07729 2.02373 2.07956 2.09688 2.10641 1.95560 1.96275 1.84913 1.95731 1.88120 1.84924 2.10269 2.07638 2.09658 2.00648 2.16820 2.10841 2.13523 2.06002 2.08758 1.95880 1.96408 1.88617 1.90589 1.88637 1.85812 2.11951 2.08556 2.07734 2.08366 2.11878 2.08060 2.10538 2.06567 2.11203 2.10297 2.09046 2.08967 2.09049 2.09911 2.09336 2.15292 1.92816 2.20201 1.93218 1.80695 1.89369 1.95691 1.94345 1.92526 1.83353 1.93808 1.93829 1.91796 1.91780 1.91672 1.91530 1.93346 1.93579 1.88749 1.88899 1.90161 3.12394 -0.00264 3.13819 1.06564 -1.07251 0.05163 -3.07571 1.48627 -2.69667 -0.65130 -3.03942 0.07590 0.17090 -2.99697 -0.02319 -3.13690 3.05372 -0.05999 3.12623 0.02726 0.05227 -3.04670 -2.49987 0.77472 0.66727 -2.34133 -0.07370 3.09695 3.04396 -0.06857 3.12111 -0.03493 -0.04852 3.07862 0.02497 -3.13206 -3.08831 0.03785 0.78238 -2.49021 3.00606 -0.26653 -1.26468 1.74592 -2.79290 1.33208 -0.71457 1.26369 -0.89451 -2.94116 -0.76515 -2.92336 1.31318 -3.11784 0.00583 0.03959 -3.11992 0.01577 -3.10829 3.12786 0.00379 -2.74348 0.41286 -0.55309 2.60325 1.46149 -1.66536 -0.00879 -3.13645 3.09037 -0.03728 0.02012 3.13880 -3.10562 0.01306 -0.02862 3.13581 3.09904 -0.01972 3.06279 -1.13746 0.97655 1.05452 3.13745 -1.03172 -1.11211 0.97082 3.08484 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000033 0.000005 0.003514 0.000829 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.585537e-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 1 1 2 3 3 4 5 5 5 6 6 7 7 8 8 8 8 10 11 11 12 12 12 13 13 14 15 15 16 16 17 19 19 19 20 20 20 21 21 21 10 20 9 18 19 18 6 7 13 9 11 10 15 9 12 22 23 14 14 24 18 25 26 16 27 28 17 29 17 30 31 21 32 33 34 35 36 37 38 39 1.3961 1.4671 1.2699 1.3976 1.4972 1.2537 1.4505 1.449 1.4362 1.4995 1.4049 1.4456 1.431 1.5357 1.542 1.1008 1.1098 1.4019 1.4197 1.095 1.5178 1.1043 1.1089 1.3975 1.0938 1.0931 1.3968 1.0932 1.4273 1.0956 1.0951 1.5312 1.1017 1.1043 1.0994 1.1065 1.1065 1.106 1.1029 1.1037 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 10 18 6 6 7 5 5 9 5 5 10 9 9 9 12 12 22 2 2 6 1 1 7 6 6 14 8 8 8 18 18 25 5 5 16 10 10 11 7 7 17 13 13 17 15 15 16 3 3 4 3 3 3 21 21 32 1 1 1 34 34 35 19 19 19 37 37 38 1 3 5 5 5 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 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 20 19 7 13 13 9 11 11 10 15 15 12 22 23 22 23 23 6 8 8 7 14 14 14 24 24 18 25 26 25 26 26 16 27 27 11 28 28 17 29 29 17 30 30 16 31 31 4 12 12 21 32 33 32 33 33 34 35 36 35 36 36 37 38 39 38 39 39 117.9194 116.5385 119.1278 123.337 117.4241 125.0181 119.0194 115.9466 119.15 120.1416 120.6889 112.0472 112.4538 105.946 112.1476 107.7872 105.955 120.4727 118.965 120.131 114.9625 124.2289 120.8032 122.3404 118.0295 119.6094 112.2322 112.537 108.0634 109.2001 108.081 106.4627 121.4395 119.4951 119.0212 119.3848 121.3965 119.2107 120.6302 118.3546 121.0092 120.4915 119.7728 119.7309 119.7756 120.2686 119.9428 123.3493 110.4747 126.1703 110.7141 103.5275 108.5013 112.1189 111.3493 110.3092 105.053 111.0435 111.056 109.8903 109.883 109.8194 109.7337 110.78 110.9111 108.1485 108.2297 108.9575 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 20 20 10 10 10 19 19 18 18 18 7 7 13 13 6 6 13 13 6 6 7 7 5 5 11 11 5 5 9 9 5 5 15 15 5 5 10 10 12 12 22 22 23 23 9 9 9 22 22 22 23 23 23 1 1 7 7 6 6 24 24 8 8 25 25 26 26 5 5 27 27 7 7 29 29 13 13 30 30 3 3 3 32 32 32 33 33 1 1 1 1 1 3 3 3 3 3 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 10 10 10 10 11 11 11 11 12 12 12 12 12 12 13 13 13 13 15 15 15 15 16 16 16 16 19 19 19 19 19 19 19 19 10 10 20 20 20 18 18 19 19 19 6 6 6 6 7 7 7 7 13 13 13 13 9 9 9 9 11 11 11 11 10 10 10 10 15 15 15 15 9 9 9 9 9 9 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 14 14 18 18 18 18 18 18 16 16 16 16 17 17 17 17 17 17 17 17 21 21 21 21 21 21 21 21 7 14 34 35 36 4 12 21 32 33 9 11 9 11 10 15 10 15 16 27 16 27 2 8 2 8 14 24 14 24 1 14 1 14 17 29 17 29 2 6 2 6 2 6 18 25 26 18 25 26 18 25 26 11 28 11 28 10 28 10 28 3 4 3 4 3 4 17 30 17 30 16 31 16 31 15 31 15 31 37 38 39 37 38 39 37 38 178.955 -0.1945 179.8454 61.0975 -61.4089 2.9725 -176.2112 85.1332 -154.5344 -37.3438 -174.1441 4.3429 9.7918 -171.7212 -1.3246 -179.7293 174.9712 -3.4336 179.1187 1.5624 2.992 -174.5643 -143.2323 44.3817 38.2391 -134.1469 -4.2181 177.4445 174.4039 -3.9334 178.8163 -2.0025 -2.788 176.3933 1.4294 -179.4549 -176.9505 2.1652 44.7715 -142.7283 172.1784 -15.3214 -72.518 99.9822 -159.988 76.3513 -40.9113 72.4414 -51.2193 -168.4819 -43.8068 -167.4675 75.2699 -178.6295 0.3396 2.2683 -178.7627 0.902 -178.0898 179.2139 0.2221 -157.126 23.7187 -31.6197 149.225 83.8076 -95.3477 -0.5035 -179.7052 177.0641 -2.1376 1.1512 179.839 -177.9408 0.7469 -1.6376 179.6703 177.5645 -1.1276 175.475 -65.1805 55.9478 60.4104 179.7548 -59.1168 -63.7237 55.6207 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 268.17949999999985 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AuxInfo=1/0/N:21,20,19,16,17,13,15,11,8,14,12,5,6,7,9,10,18,2,4,1,3/CRV:4.3,5.3,6.3,7.3,8.3,10.3,12.3,13.3,14.3,15.3,16.3,17.3,18.1,19.1/rA:39OO1OO1C3C3C3CC3C3C3CC3C3C3C3C3C3CCCHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;;s2s6s8;s1s7;s6;s8;s5;s10s11;s7;s13;s15s16;s3s4s12;s3;s1;s19;s8;s8;s11;s12;s12;s13;s14;s15;s16;s17;s19;s19;s20;s20;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.474150 0.000000 10.174724 5.206590 0.000000 9.314677 4.747590 2.334895 0.000000 3.730586 3.680698 6.517843 6.014943 0.000000 4.252702 2.406723 6.197124 5.511340 1.450510 0.000000 2.396339 4.874865 7.926385 7.311351 1.449016 2.499956 0.000000 6.640763 2.420685 3.728833 2.913552 3.247605 2.630349 4.609582 0.000000 5.744767 1.269860 4.944358 4.330408 2.616997 1.499492 3.911634 1.535700 0.000000 1.396125 5.091901 8.865590 8.038784 2.496013 2.859371 1.445606 5.300185 4.350953 0.000000 3.746192 2.868688 7.378510 6.490402 2.460680 1.404924 2.839187 3.744477 2.462878 2.435947 0.000000 7.980916 2.910767 2.396061 2.474220 4.396148 3.859486 5.832688 1.541993 2.552234 6.626648 5.001001 0.000000 4.860447 4.212607 5.806155 5.684719 1.436191 2.540931 2.465614 3.228414 3.107291 3.787842 3.794812 4.018057 0.000000 2.473115 4.276366 8.634236 7.694674 2.870291 2.474514 2.476011 4.962626 3.798796 1.401884 1.419672 6.287725 4.301181 0.000000 2.766049 6.138402 8.565967 8.102368 2.495972 3.811918 1.431013 5.582355 5.109542 2.499837 4.269548 6.692683 2.830300 3.781057 0.000000 5.033527 5.603045 6.657318 6.670134 2.471721 3.815060 2.834790 4.499051 4.502947 4.278964 4.927863 5.182173 1.397495 5.135400 2.443016 0.000000 4.162483 6.443132 8.018262 7.824671 2.870880 4.320675 2.456716 5.540180 5.348883 3.777687 5.125502 6.427085 2.452459 4.930560 1.396755 1.427340 0.000000 9.121907 4.234068 1.397615 1.253734 5.589385 5.136961 6.978189 2.540189 3.874144 7.804671 6.243850 1.517808 5.104825 7.499337 7.742593 6.107831 7.372797 0.000000 11.445926 6.554149 1.497157 2.771895 7.843675 7.542842 9.217420 4.977691 6.295908 10.160912 8.694229 3.789913 7.109321 9.937331 9.804099 7.862350 9.205052 2.462644 0.000000 1.467082 7.142406 11.256171 10.261465 4.948133 5.158290 3.748104 7.609644 6.592899 2.453482 4.293752 8.984347 6.194587 2.874896 4.231739 6.475368 5.627468 10.135896 12.525440 0.000000 12.335967 6.899370 2.491510 3.351677 8.790443 8.270621 10.194363 5.709417 6.892896 11.004980 9.285877 4.483793 8.216520 10.606917 10.922005 9.105582 10.438521 3.225413 1.531169 13.310459 0.000000 6.285925 3.334559 4.012648 3.204306 2.859407 2.740392 4.144073 1.100768 2.204850 5.033417 3.977727 2.206635 2.599149 4.978960 4.915862 3.704707 4.740992 2.925134 5.178275 7.384506 6.139524 0.000000 6.986391 2.773171 4.007607 2.538825 3.953624 3.166315 5.179664 1.109782 2.127542 5.677598 3.988494 2.157519 4.142906 5.195265 6.220494 5.375396 6.302551 2.641244 5.040501 7.827552 5.599856 1.764910 0.000000 4.644115 2.551781 7.446215 6.483100 3.445776 2.149095 3.934138 3.938790 2.604884 3.426182 1.094974 5.078637 4.678376 2.179576 5.364380 5.901435 6.194096 6.284858 8.729895 4.947712 9.145138 4.425679 3.998609 0.000000 8.035551 3.392785 2.468326 3.285561 4.329565 4.070126 5.764536 2.214176 2.973472 6.717159 5.335166 1.104312 3.658642 6.542285 6.464554 4.684016 6.023878 2.150744 3.950747 9.138658 4.830588 2.538242 3.093709 5.556150 0.000000 8.337245 2.467079 2.837983 3.017320 4.893736 4.093416 6.319007 2.160482 2.632907 6.948932 5.041104 1.108867 4.714838 6.416092 7.308787 5.964900 7.165259 2.139635 4.180624 9.223701 4.525968 3.090453 2.571272 4.905695 1.772890 0.000000 5.845804 3.802112 4.785861 4.920566 2.192236 2.784168 3.461110 2.638133 2.783455 4.676135 4.167970 3.090441 1.093796 4.956218 3.922614 2.152325 3.436915 4.192038 6.129085 7.120460 7.224746 2.141890 3.678995 4.869993 2.599681 3.823989 0.000000 2.765540 4.916369 9.526975 8.486208 3.963004 3.449411 3.475899 5.842315 4.633562 2.181013 2.173717 7.162535 5.393664 1.093111 4.676425 6.205142 5.910164 8.354438 10.811430 2.568214 11.392224 5.943656 5.952703 2.494149 7.487244 7.192557 6.029528 0.000000 2.381603 7.035611 9.645233 9.103386 3.475284 4.672811 2.174613 6.590412 6.053610 2.702993 4.882682 7.753336 3.923259 4.099361 1.093235 3.443171 2.172421 8.795161 10.868042 3.760344 11.984852 5.933068 7.160812 5.960672 7.551530 8.346519 5.015262 4.813523 0.000000 6.098772 6.217440 6.451318 6.750694 3.460580 4.699934 3.930023 4.926339 5.152288 5.373568 5.904922 5.336826 2.161879 6.204554 3.431892 1.095550 2.188267 6.113676 7.575854 7.548773 8.906491 4.101984 5.845090 6.828148 4.682680 6.185910 2.472402 7.280839 4.346800 0.000000 4.802280 7.516916 8.762457 8.657850 3.965939 5.415810 3.451242 6.530247 6.420555 4.663152 6.193541 7.343788 3.440210 5.903392 2.166171 2.190220 1.095140 8.207894 9.884801 6.235262 11.187654 5.673811 7.291594 7.269933 6.871709 8.126527 4.333079 6.833531 2.512018 2.517347 0.000000 11.976984 7.259863 2.055963 3.759274 8.315694 8.153336 9.676385 5.685099 6.967700 10.717063 9.378253 4.432253 7.426877 10.590587 10.143924 8.038264 9.414068 3.284878 1.101742 13.124922 2.197428 5.782963 5.898817 9.485902 4.332251 4.863509 6.423286 11.511146 11.213991 7.609151 10.008090 0.000000 11.281343 6.813841 2.123748 2.448275 7.797221 7.558127 9.104331 4.962328 6.406022 10.043756 8.695046 4.053125 7.091608 9.872324 9.648731 7.787193 9.062254 2.586325 1.104322 12.361978 2.189785 5.012312 4.885925 8.777535 4.336310 4.613584 6.204957 10.743699 10.680216 7.524646 9.714609 1.810510 0.000000 2.049097 8.196752 12.161375 11.178789 5.764944 6.136502 4.444524 8.555639 7.597986 3.325471 5.357817 9.932520 6.906660 3.944875 4.616070 6.998264 5.976692 11.061509 13.416844 1.099401 14.258373 8.247267 8.792025 6.043101 10.040249 10.223988 7.893228 3.662411 3.907130 8.033631 6.415352 13.983863 13.221869 0.000000 2.131343 7.065788 11.191730 9.991172 5.174038 5.189820 4.122038 7.485372 6.534424 2.774496 4.208994 8.928329 6.492316 2.859779 4.773724 6.900024 6.154702 9.991000 12.399317 1.106548 13.119163 7.301980 7.546071 4.728420 9.212186 9.152465 7.361514 2.361871 4.410857 7.986124 6.824658 13.071454 12.178323 1.805801 0.000000 2.131442 6.978249 11.411834 10.532075 5.176599 5.220295 4.113085 7.785063 6.603163 2.776838 4.227637 9.077507 6.456140 2.866654 4.733668 6.841697 6.097935 10.323201 12.738287 1.106474 13.453735 7.689843 8.047269 4.752208 9.210839 9.197369 7.311423 2.368598 4.363418 7.910995 6.755495 13.336993 12.663926 1.805659 1.810799 0.000000 13.309803 7.980232 3.446199 4.157293 9.781583 9.300623 11.166916 6.708286 7.944817 11.996467 10.317490 5.536868 9.170600 11.621864 11.849987 9.995049 11.323268 4.202094 2.170518 14.293806 1.105950 7.068706 6.541904 10.180425 5.863292 5.624080 8.191814 12.405417 12.905975 9.741654 12.029380 2.540843 2.552269 15.228231 14.076945 14.472564 0.000000 11.956432 6.433762 2.797207 2.888023 8.544068 7.888980 9.926937 5.342451 6.487377 10.619953 8.790517 4.286210 8.139833 10.121267 10.758420 9.133384 10.407191 3.040585 2.181529 12.845288 1.102884 5.873895 5.046333 8.562440 4.869583 4.231211 7.205285 10.839895 11.797474 9.062543 11.220730 3.110110 2.515278 13.817358 12.578292 12.985988 1.788666 0.000000 12.582992 6.856785 2.726230 4.034537 8.989678 8.423836 10.425113 5.985129 7.001969 11.225351 9.425923 4.610044 8.409899 10.784278 11.181336 9.331231 10.697108 3.624156 2.183763 13.545904 1.103651 6.517303 5.996254 9.242023 4.835915 4.455661 7.370373 11.559945 12.259430 9.121234 11.461826 2.549437 3.107023 14.514817 13.408864 13.605078 1.790205 1.795899 0.000000 0.6929043 0.1190463 0.1062838 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= 235 236 236 236 236 MxSgAt= 39 MxSgA2= 39. 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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= 13203 NPrTT= 67656 LenC2= 10780 LenP2D= 33998. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 246 RedAO= T EigKep= 2.76D-04 NBF= 246 NBsUse= 246 1.00D-06 EigRej= -1.00D+00 NBFU= 246 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= 235 235 235 235 235 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 0 1 -957.880172936847 -957.893942592078 -0.013769655231 -958.143801854745 -0.249859262667 -958.147593434265 -0.003791579521 -958.249964700521 -0.102371266256 -958.263930913076 -0.013966212555 -958.265149334722 -0.001218421646 -958.265341380584 -0.000192045862 -958.265355061700 -0.000013681116 -958.265364499221 -0.000009437521 -958.265365461993 -0.000000962772 -958.265364756153 0.000000705840 -958.265367444274 -0.000002688121 -958.265367483451 -0.000000039177 -958.265367486958 -0.000000003507 -958.265367487004 -0.000000000046 -958.265367487055 -0.000000000051 -958.265367487061 -0.000000000006 -958.265367487 18 9.547160292749e+02 -5.361171178227e+03 1.885989591205e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 203128 IEndB= 203128 NGot= 402653184 MDV= 402527459 LenX= 402527459 LenY= 402466502 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. 5.36775904e-01 -1.15168650e-01 -7.68281155e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 8 8 8 8 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 0.010787497 0.002284030 -0.004058762 -0.020964066 -0.010880312 0.074461611 -0.000370682 0.015182205 0.014418536 0.008163832 -0.048657203 -0.049236721 -0.009381209 0.000355859 0.000832509 -0.002979142 0.007610566 0.004304283 0.005472678 -0.005457119 -0.001329490 -0.003929414 -0.000388603 -0.008008356 0.018546857 0.009170053 -0.067329874 -0.000294726 0.018156323 -0.002175410 0.001712543 -0.012014670 0.001670167 0.003358985 0.000411260 0.010054502 -0.008039963 -0.010761196 0.003551121 -0.002678342 -0.007161618 0.001992334 0.012417243 -0.014803310 -0.003221323 0.003646119 0.015831322 -0.002583640 -0.004838001 0.013765895 0.000576053 -0.002512865 0.040720498 0.041482772 -0.004081969 0.009004672 -0.002300718 0.007566401 0.010912937 -0.003850066 -0.003697671 -0.010103413 0.000275416 0.001350498 -0.001954380 0.002093752 0.000351229 0.002577596 0.003663925 -0.002252713 -0.000664205 0.000837582 -0.002153581 -0.004691568 -0.003538715 0.002213304 0.001298609 -0.006457711 -0.004096990 0.001261926 0.001885216 0.003514329 -0.005090932 -0.000944783 0.000274758 0.000163992 0.000027010 -0.002270849 0.002869005 0.000759729 0.003169043 0.003426340 -0.001406422 -0.004374425 -0.003553371 -0.005045632 -0.002917296 -0.000504104 -0.001219397 0.003751698 -0.007434321 -0.000619894 -0.001595871 -0.007596461 -0.003933752 0.001803001 -0.006571805 0.005250295 -0.005269690 0.000979968 -0.003271307 0.001572067 -0.000770621 -0.001839827 -0.000972616 0.003076155 0.004234987 0.074461611 0.013994383 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -958.284397372136 -958.284419585805 -0.000022213669 -958.284418930959 0.000000654846 -958.284419732562 -0.000000801603 -958.284419746515 -0.000000013953 -958.284419753215 -0.000000006701 -958.284419753825 -0.000000000610 -958.284419753891 -0.000000000066 -958.284419753901 -0.000000000010 -958.284419754 9 9.536320074608e+02 -5.323904008047e+03 1.868033622802e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 203128 IEndB= 203128 NGot= 402653184 MDV= 402527459 LenX= 402527459 LenY= 402466502 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 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 -18.811329 -18.801606 -18.757791 -18.749203 -10.026029 -9.986500 -9.981858 -9.964369 -9.954275 -9.932387 -9.927128 -9.919371 -9.918090 -9.916657 -9.915115 -9.913638 -9.913270 -9.912701 -9.911330 -9.905223 -9.892359 -1.002469 -0.987845 -0.943842 -0.925977 -0.804213 -0.756399 -0.730893 -0.718219 -0.695002 -0.685488 -0.669533 -0.654457 -0.625213 -0.580625 -0.571788 -0.566743 -0.546764 -0.500478 -0.490042 -0.487091 -0.467359 -0.459915 -0.452563 -0.438386 -0.427930 -0.424010 -0.420365 -0.403010 -0.400490 -0.394076 -0.387998 -0.383003 -0.377579 -0.374093 -0.368523 -0.359839 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0.609739 0.618754 0.629074 0.644078 0.657890 0.692817 0.703751 0.715096 0.729963 0.744976 0.756007 0.781373 0.789011 0.799954 0.802022 0.807637 0.817703 0.849298 0.851613 0.861282 0.872641 0.882808 0.905195 0.926913 0.927503 0.952433 0.955733 0.969296 0.982925 0.998414 1.003693 1.009278 1.023280 1.036196 1.050376 1.065760 1.078125 1.079876 1.088091 1.106443 1.115273 1.128187 1.137044 1.164236 1.177679 1.197496 1.204208 1.223021 1.265465 1.276863 1.290889 1.311445 1.375857 1.419423 1.427099 1.501339 1.663886 1.689178 1.731571 1.777057 22.270893 22.408674 22.472696 22.488017 22.499202 22.547629 22.571168 22.586794 22.600930 22.614368 22.624347 22.664254 22.673846 22.712106 22.718263 22.769504 22.793222 41.509592 41.542336 41.547811 41.558130 29.116256 29.115820 29.117127 29.117022 15.957461 15.955720 15.955205 15.958203 15.959718 15.953724 15.952695 15.953787 15.952837 15.953764 15.955302 15.953922 15.955557 15.955428 15.954271 15.955346 15.956909 2.485405 2.541893 2.604864 2.813365 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105.841501 105.843485 9.536320074608D+02 PT6388.500S 2017-11-27T15:12:53.000+01:00 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 O O O O 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 -0.263291 -0.153895 -0.255230 -0.216194 0.257827 0.264871 0.141673 -0.533446 0.010749 0.186430 -0.416260 -0.519161 -0.385320 -0.419162 -0.380982 -0.263318 -0.238949 0.243512 -0.260958 -0.533813 -0.685955 0.271609 0.283061 0.248604 0.252140 0.277242 0.244417 0.250478 0.276127 0.230805 0.235430 0.219686 0.224430 0.244845 0.226484 0.227357 0.221813 0.256286 0.230059 0.00000 -9.98650 -9.98186 -9.96437 -9.95427 -9.93239 -9.92713 -9.91937 -9.91809 -9.91666 -9.91512 -9.91364 -9.91327 -9.91270 -9.91133 -9.90522 -9.89236 -1.00247 -0.98785 -0.94384 -0.92598 -0.80421 -0.75640 -0.73089 -0.71822 -0.69500 -0.68549 -0.66953 -0.65446 -0.62521 -0.58062 -0.57179 -0.56674 -0.54676 -0.50048 -0.49004 -0.48709 -0.46736 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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 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 -18.81133 -18.80161 -18.75779 -18.74920 -10.02603 -9.98650 -9.98186 -9.96437 -9.95427 -9.93239 -9.92713 -9.91937 -9.91809 -9.91666 -9.91512 -9.91364 -9.91327 -9.91270 -9.91133 -9.90522 -9.89236 -1.00247 -0.98785 -0.94384 -0.92598 -0.80421 -0.75640 -0.73089 -0.71822 -0.69500 -0.68549 -0.66953 -0.65446 -0.62521 -0.58062 -0.57179 -0.56674 -0.54676 -0.50048 -0.49004 -0.48709 -0.46736 -0.45992 -0.45256 -0.43839 -0.42793 -0.42401 -0.42036 -0.40301 -0.40049 -0.39408 -0.38800 -0.38300 -0.37758 -0.37409 -0.36852 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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 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 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1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S 1.13231 0.85938 0.94412 0.89811 1.00154 1.14835 1.28337 0.19943 0.33402 0.46205 1.13254 0.85915 0.97474 0.87541 1.31579 1.00357 1.04463 0.42667 0.30087 0.28707 1.13243 0.85926 0.95270 0.89857 1.02009 1.18684 1.20266 0.21269 0.38868 0.41315 1.13253 0.85916 0.97574 0.85637 1.25993 1.07057 1.04692 0.43683 0.35811 0.25213 1.17436 0.81373 0.75036 0.50253 0.90293 0.91750 0.77780 -0.20633 -0.06593 0.17189 1.17430 0.81381 0.74787 0.46188 0.89723 0.90702 0.81526 -0.08271 -0.16298 0.19232 1.17430 0.81378 0.74903 0.47401 0.90593 0.90761 0.80822 -0.17153 -0.04668 0.20224 1.17424 0.81414 0.72344 0.67094 0.86375 0.93047 0.89417 0.09886 0.22520 0.14699 1.17464 0.81373 0.78510 0.43164 0.92750 0.74051 0.78326 0.06328 0.13495 0.08561 1.17446 0.81378 0.77505 0.35759 0.76405 0.95981 0.80197 -0.02986 0.04198 0.17764 1.17441 0.81394 0.75395 0.58186 0.90920 0.94423 0.74804 0.10405 0.15901 0.21471 1.17422 0.81417 0.72441 0.65633 0.84281 0.94845 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0.27634 0.50840 0.24134 0.50856 0.26312 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 O O O O 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 -0.262674 -0.220423 -0.267069 -0.248293 0.261161 0.235993 0.183098 -0.542201 0.059780 0.163541 -0.403387 -0.512261 -0.380612 -0.396348 -0.393971 -0.263478 -0.235866 0.256327 -0.262696 -0.531746 -0.663941 0.264224 0.275725 0.267984 0.244320 0.286272 0.246445 0.246671 0.275256 0.230301 0.232493 0.222891 0.233466 0.247967 0.227723 0.228185 0.216568 0.250258 0.228316 0.00000 1.02270850e+00 4.83432011e-01 -3.78701590e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.5995 1.2288 -0.9626 3.0321 -84.5677 -114.1014 -134.7333 -18.2985 -2.0743 0.4345 26.5664 -2.9672 -23.5991 -18.2985 -2.0743 0.4345 33.7889 -9.3584 -23.0082 52.6736 -37.6460 -14.7982 19.1220 -0.8082 -19.7844 3.5572 -8377.8293 -1569.1899 -495.9804 -413.0985 -43.8277 137.1716 124.5058 -75.6332 165.6370 -1885.3363 -1938.3859 -402.1324 -41.5324 -25.7125 20.7971 0 -958.2844198 7.567E-9 1.047E-5 19.7514545,-2.2060649,-17.5453896,-13.6044807,-1.5421897,0.3230653 C01 [X(C17H18O4)] 1.0227085 0.483432 -0.3787016 @ -0.000009632 0.000006052 0.000021106 0.000012868 0.000015879 -0.000027418 0.000015766 -0.000031299 0.000010323 0.000009079 -0.000002018 -0.000002966 0.000013896 -0.000001203 -0.000002989 -0.000004083 -0.000011067 -0.000015107 -0.000021825 -0.000005829 0.000002755 0.000006974 0.000015681 -0.000007725 -0.000021960 -0.000017773 0.000046288 0.000023682 0.000007551 -0.000021656 0.000015695 0.000002500 0.000002799 0.000019363 -0.000017843 0.000010674 -0.000001229 0.000018130 0.000002237 -0.000014525 0.000000193 0.000005812 0.000004144 0.000005832 -0.000000080 -0.000006596 -0.000003112 0.000001818 0.000002490 -0.000003927 0.000001360 -0.000031542 0.000018821 -0.000005038 -0.000012590 0.000002078 -0.000007370 -0.000000150 0.000001913 -0.000008620 0.000006660 0.000011239 -0.000001614 -0.000002714 -0.000006988 0.000000272 -0.000001511 -0.000002847 0.000000037 0.000000567 -0.000000590 0.000000535 0.000005081 0.000004845 -0.000006247 -0.000005168 0.000004594 -0.000004047 -0.000003891 -0.000004130 0.000002456 0.000001962 -0.000000388 0.000001728 -0.000000791 0.000001340 0.000001389 0.000001304 0.000002658 0.000001268 -0.000004122 0.000004343 0.000000379 -0.000002653 -0.000001512 -0.000006425 -0.000000708 -0.000000286 -0.000000133 0.000000335 0.000003121 0.000000271 -0.000001604 0.000000889 0.000000948 0.000002674 0.000002765 0.000003854 0.000002839 -0.000005255 -0.000001756 0.000001577 -0.000008664 -0.000001853 0.000000338 -0.000005691 0.000002730 268.17949999999985 AuxInfo=1/0/N:21,20,19,16,17,13,15,11,8,14,12,5,6,7,9,10,18,2,4,1,3/CRV:4.3,5.3,6.3,7.3,8.3,10.3,12.3,13.3,14.3,15.3,16.3,17.3,18.1,19.1/rA:39OO1OO1C3C3C3CC3C3C3CC3C3C3C3C3C3CCCHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;;s2s6s8;s1s7;s6;s8;s5;s10s11;s7;s13;s15s16;s3s4s12;s3;s1;s19;s8;s8;s11;s12;s12;s13;s14;s15;s16;s17;s19;s19;s20;s20;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2065 CBGUSER 000219941 EM64L-G09RevD.01 27-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 111 C1[X(C17H18O4)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 268.17949999999985 0 1 AuxInfo=1/0/N:21,20,19,16,17,13,15,11,8,14,12,5,6,7,9,10,18,2,4,1,3/CRV:4.3,5.3,6.3,7.3,8.3,10.3,12.3,13.3,14.3,15.3,16.3,17.3,18.1,19.1/rA:39OO1OO1C3C3C3CC3C3C3CC3C3C3C3C3C3CCCHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;;s2s6s8;s1s7;s6;s8;s5;s10s11;s7;s13;s15s16;s3s4s12;s3;s1;s19;s8;s8;s11;s12;s12;s13;s14;s15;s16;s17;s19;s19;s20;s20;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-6028.inp" -scrdir="/scratch/" chk=000219941-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 000219941 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 16 16 16 16 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 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 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 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 (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| 0.000168 0.000041 0.077395 0.027667 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.100450e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1543.9539627464 246 576 246 76 76 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 39 39 39 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 0 268.17949999999985 AuxInfo=1/0/N:21,20,19,16,17,13,15,11,8,14,12,5,6,7,9,10,18,2,4,1,3/CRV:4.3,5.3,6.3,7.3,8.3,10.3,12.3,13.3,14.3,15.3,16.3,17.3,18.1,19.1/rA:39OO1OO1C3C3C3CC3C3C3CC3C3C3C3C3C3CCCHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;;s2s6s8;s1s7;s6;s8;s5;s10s11;s7;s13;s15s16;s3s4s12;s3;s1;s19;s8;s8;s11;s12;s12;s13;s14;s15;s16;s17;s19;s19;s20;s20;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.474150 0.000000 10.174724 5.206590 0.000000 9.314677 4.747590 2.334896 0.000000 3.730586 3.680697 6.517844 6.014944 0.000000 4.252702 2.406722 6.197124 5.511341 1.450510 0.000000 2.396339 4.874865 7.926385 7.311351 1.449016 2.499956 0.000000 6.640763 2.420685 3.728833 2.913552 3.247605 2.630349 4.609582 0.000000 5.744766 1.269860 4.944359 4.330408 2.616996 1.499492 3.911634 1.535700 0.000000 1.396124 5.091901 8.865591 8.038784 2.496013 2.859371 1.445607 5.300186 4.350953 0.000000 3.746193 2.868687 7.378509 6.490401 2.460680 1.404924 2.839187 3.744477 2.462877 2.435947 0.000000 7.980916 2.910766 2.396062 2.474220 4.396148 3.859485 5.832687 1.541992 2.552233 6.626648 5.000999 0.000000 4.860447 4.212606 5.806155 5.684719 1.436191 2.540931 2.465614 3.228414 3.107290 3.787843 3.794812 4.018056 0.000000 2.473114 4.276366 8.634236 7.694673 2.870290 2.474514 2.476011 4.962626 3.798796 1.401883 1.419672 6.287724 4.301181 0.000000 2.766049 6.138401 8.565967 8.102368 2.495972 3.811918 1.431013 5.582355 5.109542 2.499837 4.269548 6.692683 2.830300 3.781056 0.000000 5.033527 5.603044 6.657319 6.670134 2.471721 3.815060 2.834790 4.499051 4.502947 4.278965 4.927863 5.182173 1.397495 5.135400 2.443016 0.000000 4.162482 6.443131 8.018262 7.824671 2.870880 4.320674 2.456715 5.540180 5.348883 3.777688 5.125502 6.427084 2.452459 4.930560 1.396755 1.427340 0.000000 9.121907 4.234068 1.397615 1.253735 5.589385 5.136961 6.978189 2.540188 3.874144 7.804671 6.243849 1.517809 5.104824 7.499337 7.742593 6.107831 7.372796 0.000000 11.445926 6.554150 1.497157 2.771895 7.843674 7.542843 9.217420 4.977691 6.295908 10.160912 8.694229 3.789914 7.109320 9.937331 9.804099 7.862350 9.205052 2.462644 0.000000 1.467081 7.142406 11.256172 10.261465 4.948133 5.158290 3.748104 7.609645 6.592899 2.453482 4.293753 8.984346 6.194588 2.874897 4.231738 6.475368 5.627468 10.135896 12.525440 0.000000 12.335966 6.899370 2.491510 3.351677 8.790442 8.270621 10.194362 5.709417 6.892896 11.004980 9.285876 4.483793 8.216519 10.606916 10.922006 9.105582 10.438520 3.225413 1.531169 13.310459 0.000000 6.285925 3.334559 4.012648 3.204306 2.859407 2.740393 4.144073 1.100768 2.204850 5.033418 3.977726 2.206634 2.599150 4.978960 4.915863 3.704707 4.740992 2.925134 5.178275 7.384506 6.139523 0.000000 6.986391 2.773171 4.007608 2.538825 3.953623 3.166316 5.179664 1.109783 2.127542 5.677598 3.988494 2.157520 4.142906 5.195264 6.220494 5.375396 6.302550 2.641244 5.040502 7.827551 5.599856 1.764910 0.000000 4.644115 2.551780 7.446215 6.483100 3.445775 2.149094 3.934138 3.938790 2.604883 3.426182 1.094973 5.078636 4.678376 2.179575 5.364379 5.901434 6.194095 6.284858 8.729894 4.947713 9.145138 4.425678 3.998608 0.000000 8.035551 3.392785 2.468326 3.285561 4.329566 4.070126 5.764536 2.214175 2.973472 6.717160 5.335165 1.104312 3.658641 6.542285 6.464555 4.684016 6.023878 2.150744 3.950747 9.138658 4.830587 2.538242 3.093709 5.556149 0.000000 8.337245 2.467080 2.837983 3.017320 4.893736 4.093416 6.319007 2.160482 2.632908 6.948933 5.041104 1.108868 4.714838 6.416092 7.308788 5.964900 7.165259 2.139635 4.180624 9.223701 4.525967 3.090453 2.571273 4.905695 1.772890 0.000000 5.845803 3.802112 4.785862 4.920567 2.192235 2.784168 3.461109 2.638133 2.783455 4.676135 4.167969 3.090441 1.093795 4.956217 3.922614 2.152325 3.436915 4.192038 6.129086 7.120459 7.224746 2.141891 3.678996 4.869992 2.599682 3.823990 0.000000 2.765540 4.916368 9.526975 8.486208 3.963004 3.449411 3.475900 5.842315 4.633562 2.181012 2.173718 7.162534 5.393664 1.093111 4.676425 6.205143 5.910164 8.354438 10.811430 2.568215 11.392224 5.943656 5.952702 2.494149 7.487245 7.192557 6.029527 0.000000 2.381603 7.035610 9.645233 9.103386 3.475284 4.672811 2.174613 6.590412 6.053610 2.702993 4.882682 7.753336 3.923259 4.099361 1.093234 3.443171 2.172421 8.795161 10.868042 3.760344 11.984852 5.933068 7.160811 5.960671 7.551531 8.346519 5.015261 4.813523 0.000000 6.098772 6.217440 6.451319 6.750696 3.460580 4.699934 3.930023 4.926340 5.152288 5.373568 5.904923 5.336826 2.161880 6.204554 3.431893 1.095550 2.188267 6.113676 7.575854 7.548772 8.906492 4.101985 5.845091 6.828147 4.682681 6.185911 2.472403 7.280840 4.346800 0.000000 4.802280 7.516915 8.762457 8.657850 3.965939 5.415809 3.451242 6.530247 6.420555 4.663152 6.193541 7.343788 3.440211 5.903391 2.166171 2.190220 1.095140 8.207894 9.884801 6.235261 11.187653 5.673811 7.291594 7.269933 6.871709 8.126527 4.333078 6.833531 2.512017 2.517346 0.000000 11.976984 7.259863 2.055963 3.759274 8.315694 8.153337 9.676386 5.685099 6.967701 10.717064 9.378254 4.432254 7.426877 10.590587 10.143925 8.038264 9.414068 3.284878 1.101742 13.124923 2.197428 5.782963 5.898818 9.485902 4.332251 4.863509 6.423287 11.511147 11.213991 7.609152 10.008090 0.000000 11.281343 6.813841 2.123748 2.448275 7.797221 7.558128 9.104331 4.962328 6.406022 10.043757 8.695046 4.053125 7.091608 9.872324 9.648731 7.787193 9.062254 2.586325 1.104322 12.361978 2.189785 5.012312 4.885926 8.777535 4.336310 4.613584 6.204958 10.743700 10.680216 7.524647 9.714609 1.810509 0.000000 2.049097 8.196752 12.161376 11.178790 5.764944 6.136503 4.444524 8.555639 7.597986 3.325471 5.357818 9.932520 6.906660 3.944876 4.616070 6.998264 5.976692 11.061509 13.416844 1.099401 14.258373 8.247267 8.792025 6.043101 10.040250 10.223988 7.893228 3.662412 3.907131 8.033631 6.415352 13.983864 13.221869 0.000000 2.131343 7.065787 11.191730 9.991171 5.174038 5.189820 4.122038 7.485372 6.534424 2.774495 4.208995 8.928328 6.492315 2.859779 4.773723 6.900023 6.154701 9.991000 12.399317 1.106548 13.119163 7.301980 7.546071 4.728420 9.212186 9.152466 7.361513 2.361871 4.410857 7.986123 6.824657 13.071454 12.178323 1.805801 0.000000 2.131442 6.978248 11.411834 10.532075 5.176599 5.220295 4.113086 7.785063 6.603163 2.776838 4.227637 9.077507 6.456140 2.866654 4.733667 6.841697 6.097935 10.323201 12.738287 1.106475 13.453734 7.689844 8.047269 4.752208 9.210840 9.197369 7.311423 2.368598 4.363418 7.910996 6.755496 13.336994 12.663926 1.805660 1.810799 0.000000 13.309803 7.980232 3.446198 4.157293 9.781583 9.300623 11.166916 6.708285 7.944817 11.996467 10.317490 5.536869 9.170599 11.621863 11.849988 9.995049 11.323267 4.202095 2.170518 14.293807 1.105951 7.068706 6.541904 10.180425 5.863292 5.624080 8.191815 12.405417 12.905975 9.741654 12.029379 2.540843 2.552269 15.228231 14.076945 14.472564 0.000000 11.956432 6.433763 2.797207 2.888023 8.544068 7.888980 9.926937 5.342451 6.487377 10.619954 8.790517 4.286210 8.139833 10.121267 10.758420 9.133384 10.407190 3.040586 2.181530 12.845289 1.102884 5.873895 5.046334 8.562440 4.869582 4.231212 7.205285 10.839895 11.797474 9.062544 11.220730 3.110110 2.515278 13.817358 12.578291 12.985988 1.788666 0.000000 12.582991 6.856785 2.726230 4.034538 8.989677 8.423836 10.425112 5.985129 7.001969 11.225352 9.425923 4.610045 8.409899 10.784277 11.181336 9.331230 10.697108 3.624156 2.183763 13.545904 1.103651 6.517302 5.996255 9.242023 4.835914 4.455660 7.370373 11.559944 12.259429 9.121235 11.461826 2.549437 3.107023 14.514818 13.408864 13.605078 1.790205 1.795900 0.000000 C17H18O4 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 0 268.17949999999985 AuxInfo=1/0/N:21,20,19,16,17,13,15,11,8,14,12,5,6,7,9,10,18,2,4,1,3/CRV:4.3,5.3,6.3,7.3,8.3,10.3,12.3,13.3,14.3,15.3,16.3,17.3,18.1,19.1/rA:39OO1OO1C3C3C3CC3C3C3CC3C3C3C3C3C3CCCHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;;s2s6s8;s1s7;s6;s8;s5;s10s11;s7;s13;s15s16;s3s4s12;s3;s1;s19;s8;s8;s11;s12;s12;s13;s14;s15;s16;s17;s19;s19;s20;s20;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6929044 0.1190463 0.1062838 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= 13203 NPrTT= 67656 LenC2= 10780 LenP2D= 33998. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 246 RedAO= T EigKep= 2.76D-04 NBF= 246 NBsUse= 246 1.00D-06 EigRej= -1.00D+00 NBFU= 246 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= 233 234 234 234 234 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 0 1 -957.902847382378 -958.017624260821 -0.114776878444 -958.093435945155 -0.075811684334 -957.608574189912 0.484861755242 -958.248564556211 -0.639990366299 -958.281412592558 -0.032848036347 -958.284183683694 -0.002771091136 -958.284386021849 -0.000202338155 -958.284405879073 -0.000019857224 -958.284412659139 -0.000006780066 -958.284486168824 -0.000073509685 -958.284490302477 -0.000004133653 -958.284487408558 0.000002893919 -958.284490755425 -0.000003346868 -958.284490883194 -0.000000127768 -958.284490883417 -0.000000000223 -958.284490883500 -0.000000000083 -958.284490883513 -0.000000000013 -958.284490883533 -0.000000000020 -958.284490884 19 9.536314666952e+02 -5.323902761272e+03 1.868032840947e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 203536 IEndB= 203536 NGot= 402653184 MDV= 402527051 LenX= 402527051 LenY= 402466094 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= 39. Will process 40 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111 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= 402652544 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= 700000000 NMat= 120 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= 120 NMatS0= 120 NMatT0= 0 NMatD0= 120 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 120 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 117 vectors produced by pass 0 Test12= 1.29D-14 1.00D-09 XBig12= 6.63D+02 1.80D+01. AX will form 117 AO Fock derivatives at one time. 117 vectors produced by pass 1 Test12= 1.29D-14 1.00D-09 XBig12= 2.90D+02 3.53D+00. 117 vectors produced by pass 2 Test12= 1.29D-14 1.00D-09 XBig12= 9.51D-01 8.89D-02. 117 vectors produced by pass 3 Test12= 1.29D-14 1.00D-09 XBig12= 3.85D-04 1.59D-03. 83 vectors produced by pass 4 Test12= 1.29D-14 1.00D-09 XBig12= 7.05D-08 2.04D-05. 9 vectors produced by pass 5 Test12= 1.29D-14 1.00D-09 XBig12= 7.27D-12 2.27D-07. 2 vectors produced by pass 6 Test12= 1.29D-14 1.00D-09 XBig12= 2.28D-15 2.82D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 562 with 120 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 210.06 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 292.141 5.055 220.249 -21.044 0.092 117.796 492.594 -6.115 468.585 -68.344 5.704 225.254 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3894.700S 2017-11-27T15:29:16.000+01:00 -18.81133 -18.80161 -18.75780 -18.74922 -10.02603 -9.98651 -9.98186 -9.96437 -9.95427 -9.93240 -9.92714 -9.91938 -9.91810 -9.91666 -9.91514 -9.91366 -9.91327 -9.91272 -9.91135 -9.90522 -9.89236 -1.00247 -0.98785 -0.94385 -0.92598 -0.80423 -0.75641 -0.73089 -0.71822 -0.69500 -0.68549 -0.66954 -0.65446 -0.62521 -0.58063 -0.57179 -0.56675 -0.54677 -0.50048 -0.49004 -0.48710 -0.46736 -0.45992 -0.45257 -0.43839 -0.42794 -0.42401 -0.42037 -0.40301 -0.40049 -0.39408 -0.38800 -0.38301 -0.37758 -0.37410 -0.36853 -0.35984 -0.35614 -0.34999 -0.34205 -0.34043 -0.32123 -0.32002 -0.31524 -0.31341 -0.30582 -0.29851 -0.29026 -0.28939 -0.28079 -0.25353 -0.24067 -0.23267 -0.22619 -0.20251 -0.19176 -0.09222 -0.05898 -0.05112 -0.04057 0.00316 0.02877 0.04109 0.05601 0.07879 0.08342 0.09537 0.09935 0.10516 0.11327 0.11537 0.12732 0.12918 0.13620 0.14447 0.14884 0.15235 0.15594 0.15686 0.15934 0.16288 0.16816 0.17114 0.17810 0.18329 0.19178 0.19770 0.19947 0.20424 0.20746 0.21393 0.21821 0.22208 0.24150 0.24436 0.24733 0.25381 0.25612 0.26254 0.26567 0.26940 0.27974 0.28203 0.28506 0.29793 0.30111 0.30508 0.31280 0.31917 0.32410 0.33229 0.33648 0.34087 0.34458 0.34896 0.35359 0.35586 0.36655 0.37522 0.38538 0.38783 0.39421 0.40536 0.40947 0.41348 0.41701 0.42425 0.42562 0.42832 0.43396 0.44335 0.45060 0.46515 0.47416 0.47544 0.49083 0.50590 0.51182 0.52001 0.53184 0.55206 0.56111 0.58296 0.58417 0.58882 0.60971 0.61877 0.62907 0.64410 0.65789 0.69283 0.70373 0.71510 0.72996 0.74497 0.75601 0.78140 0.78900 0.79995 0.80202 0.80765 0.81770 0.84928 0.85161 0.86127 0.87265 0.88281 0.90520 0.92692 0.92752 0.95241 0.95573 0.96925 0.98289 0.99840 1.00368 1.00929 1.02324 1.03620 1.05036 1.06575 1.07810 1.07988 1.08810 1.10642 1.11527 1.12819 1.13697 1.16423 1.17769 1.19750 1.20417 1.22302 1.26546 1.27687 1.29088 1.31141 1.37584 1.41942 1.42710 1.50132 1.66390 1.68918 1.73158 1.77708 22.27088 22.40867 22.47268 22.48802 22.49920 22.54762 22.57115 22.58678 22.60093 22.61437 22.62434 22.66425 22.67384 22.71209 22.71825 22.76949 22.79321 41.50958 41.54233 41.54780 41.55812 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 O O O O 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 -0.262638 -0.220386 -0.267087 -0.248315 0.261070 0.235724 0.183103 -0.542315 0.059852 0.163509 -0.403323 -0.512225 -0.380643 -0.396293 -0.393885 -0.263408 -0.235832 0.256351 -0.262614 -0.531777 -0.663966 0.264272 0.275730 0.267999 0.244313 0.286257 0.246491 0.246648 0.275238 0.230288 0.232493 0.222867 0.233452 0.247975 0.227731 0.228196 0.216568 0.250263 0.228315 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 O O O O C C C C C C C C C C C C C C C C C -0.262638 -0.220386 -0.267087 -0.248315 0.261070 0.235724 0.183103 -0.002313 0.059852 0.163509 -0.135324 0.018345 -0.134152 -0.149645 -0.118647 -0.033119 -0.003338 0.256351 0.193705 0.172126 0.031180 0.00000 -9.97197079e-01 5.95995467e-01 2.71790974e-01 2.92140843e+02 5.05532700e+00 2.20249464e+02 -2.10436708e+01 9.20746420e-02 1.17796031e+02 -0.0006 -0.0005 0.0006 0.6334 4.5407 9.9874 13.8914 23.3376 28.7855 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 13.6517 23.2686 28.7452 58.1314 65.5593 83.6278 93.2049 112.5869 129.7041 141.8965 167.3141 189.6974 198.0507 211.9339 216.8629 237.1211 278.5214 312.5618 323.9070 341.0622 358.7740 400.4685 426.3858 456.9886 464.7783 472.8585 510.3739 545.4897 570.9104 590.5797 624.8325 639.6327 649.2615 665.4121 697.9661 743.1975 777.2281 784.6371 784.9687 802.1950 811.7891 819.0261 828.9629 886.5335 908.2267 921.7188 952.8625 971.4126 974.1091 998.5563 1006.8751 1010.9861 1033.1646 1057.2410 1073.3826 1085.6363 1095.3091 1114.7443 1126.1613 1150.3038 1156.0760 1157.5874 1170.0421 1179.8396 1199.0116 1238.8623 1244.5481 1245.9508 1278.4077 1281.3434 1316.4142 1346.4599 1358.9134 1363.7273 1385.3378 1390.6926 1415.0356 1434.0038 1439.2188 1443.0720 1456.8538 1458.0425 1463.5326 1465.8230 1468.7756 1474.0863 1484.5769 1520.3483 1554.1561 1579.1300 1594.2817 1626.2683 1638.0051 2969.6767 2985.7721 2990.9364 2992.8457 3028.5341 3058.8160 3062.0395 3088.0914 3089.6602 3092.3817 3118.4948 3131.8288 3131.9482 3149.0739 3149.1047 3165.3129 3172.6569 3177.6979 4.8293 5.0153 4.1559 4.0197 3.7492 5.1429 3.5864 3.2473 3.2607 3.9070 4.4304 3.4017 3.6579 3.3365 1.4458 1.2819 2.5454 4.1548 4.6425 4.7493 3.7284 4.2489 3.2585 3.8275 5.5069 3.4128 5.2417 3.8624 3.3242 4.0689 4.2242 3.5775 4.1352 3.7448 5.5968 3.4469 1.6008 3.3148 1.5219 2.4409 2.1709 2.3340 1.5005 1.5949 3.8071 4.0940 1.8463 1.9503 2.0713 1.3554 2.0921 3.0025 2.5438 3.7299 3.1913 2.7276 2.1913 1.2587 2.4251 1.4438 1.6816 1.5434 1.4215 1.1097 1.4536 1.3168 2.1008 2.0342 1.1199 1.6938 1.5426 1.6562 1.8692 2.5436 2.2333 1.2324 9.3264 1.6654 1.7107 1.0930 1.0926 2.1031 1.0443 1.1119 1.0496 1.1046 1.0510 3.9302 7.9213 6.0986 7.4793 6.6490 8.9144 1.0324 1.0654 1.0647 1.0363 1.0595 1.0948 1.1043 1.0974 1.0940 1.1033 1.1059 1.0940 1.0921 1.0899 1.0888 1.0953 1.0945 1.0978 0.0005 0.0016 0.0020 0.0080 0.0095 0.0212 0.0184 0.0243 0.0323 0.0463 0.0731 0.0721 0.0845 0.0883 0.0401 0.0425 0.1163 0.2391 0.2870 0.3255 0.2828 0.4015 0.3490 0.4710 0.7009 0.4496 0.8044 0.6772 0.6384 0.8362 0.9717 0.8624 1.0270 0.9769 1.6064 1.1217 0.5697 1.2024 0.5525 0.9255 0.8429 0.9225 0.6075 0.7386 1.8503 2.0493 0.9877 1.0843 1.1580 0.7963 1.2496 1.8081 1.5998 2.4564 2.1664 1.8941 1.5489 0.9215 1.8121 1.1256 1.3242 1.2185 1.1466 0.9101 1.2312 1.1908 1.9172 1.8606 1.0784 1.6385 1.5750 1.7691 2.0337 2.7871 2.5253 1.4044 11.0027 2.0178 2.0877 1.3411 1.3663 2.6342 1.3179 1.4076 1.3341 1.4142 1.3648 5.3524 11.2729 8.9601 11.2006 10.3607 14.0920 5.3644 5.5960 5.6116 5.4688 5.7254 6.0353 6.1006 6.1657 6.1532 6.2162 6.3366 6.3224 6.3114 6.3680 6.3614 6.4660 6.4910 6.5315 0.9026 1.4980 0.2917 0.5731 0.6349 2.6022 4.8344 4.7370 4.4718 3.6884 0.9154 2.1154 8.8717 1.6295 5.0313 1.7010 4.2076 22.7199 6.2908 4.0215 2.8419 5.7782 3.5700 2.1792 8.7220 0.1954 3.0152 31.2928 7.9800 16.8517 2.9057 2.8592 3.8409 8.9660 12.3888 4.1716 66.2341 20.0117 18.7865 1.7408 1.9227 11.4182 41.2089 0.4905 6.4644 9.1881 12.6338 3.0455 5.9357 0.3247 13.4506 79.8528 11.1156 15.3790 157.8113 14.7069 50.2203 0.1145 303.4726 8.9503 21.9560 12.7937 79.3287 0.2356 17.5963 37.7875 88.8319 269.2354 2.7024 4.3826 198.7141 4.9588 41.3162 13.2748 10.7034 23.3270 5.1425 15.7235 7.3027 21.1493 12.3158 27.3511 13.6287 43.7286 15.1898 36.6335 13.2092 82.0386 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