Gaussian 09 GINC-KIMIK2063 CBGUSER 000288769 EM64L-G09RevD.01 14-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 244.20269999999988 0 1 AuxInfo=1/0/N:7,8,20,18,19,15,14,16,17,12,11,10,4,13,5,6,3,9,2,1/E:(1,2)(4,5)(8,9)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.3,14.3,15.3,16.3,17.3,18.3,20.1/rA:38O1CC3C3C3C3CCC3CC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;s2;s2;s4;s3;s2;s2;s1s5s6;s5;s3;s6;s10;s11;s12s14;s13;s13;s16;s17;s18s19;s4;s7;s7;s7;s8;s8;s8;s10;s10;s11;s12;s14;s15;s16;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-31434.inp" -scrdir="/scratch/" chk=000288769.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 000288769 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 16 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 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 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 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 (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 2 2 2 2 3 3 4 4 5 5 6 6 7 7 7 8 8 8 10 10 10 11 11 12 12 13 13 14 14 15 16 16 17 17 18 18 19 19 20 9 3 4 7 8 6 11 5 21 9 10 9 12 22 23 24 25 26 27 13 28 29 14 30 15 31 16 17 15 32 33 18 34 19 35 20 36 20 37 38 1.2173 1.5262 1.515 1.5414 1.5415 1.4042 1.4057 1.3383 1.0931 1.4947 1.5045 1.4894 1.4068 1.0951 1.0978 1.0953 1.0955 1.0953 1.097 1.5077 1.1086 1.1173 1.3951 1.089 1.3929 1.095 1.4018 1.4043 1.4005 1.0901 1.0881 1.3987 1.0869 1.3956 1.0932 1.3975 1.0883 1.3999 1.0888 1.0873 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 3 3 4 4 7 2 2 6 2 2 5 4 4 9 3 3 9 2 2 2 22 22 23 2 2 2 25 25 26 1 1 5 5 5 5 13 13 28 3 3 14 6 6 15 10 10 16 11 11 15 12 12 14 13 13 18 13 13 19 16 16 20 17 17 20 18 18 19 2 2 2 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 4 7 8 7 8 8 6 11 11 5 21 21 9 10 10 9 12 12 22 23 24 23 24 24 25 26 27 26 27 27 5 6 6 13 28 29 28 29 29 14 30 30 15 31 31 16 17 17 15 32 32 14 33 33 18 34 34 19 35 35 20 36 36 20 37 37 19 38 38 113.2165 108.8314 109.0272 107.363 107.5148 110.8927 121.5948 119.552 118.8529 125.1662 114.0631 120.7686 121.5126 122.5999 115.8809 121.9561 120.2023 117.8415 111.8104 111.0286 111.6554 107.3815 107.2688 107.4609 111.7451 111.6329 111.1048 107.127 107.3533 107.6443 121.8344 121.6369 116.5284 110.7368 110.6886 109.5793 111.1957 109.349 105.1304 120.671 119.8496 119.4794 120.4732 118.7325 120.7943 120.609 119.6188 119.7721 120.3384 119.8545 119.8071 119.4621 120.308 120.2299 119.923 120.2848 119.7921 120.0225 119.4663 120.511 120.2671 119.7737 119.9591 120.1984 119.847 119.9546 119.8166 120.139 120.0444 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 4 4 7 7 8 8 3 3 7 7 8 8 3 3 3 4 4 4 8 8 8 3 3 3 4 4 4 7 7 7 2 2 11 11 2 2 6 6 2 2 21 21 4 4 10 10 4 4 4 9 9 9 3 3 12 12 3 3 9 9 5 5 28 28 29 29 3 3 30 30 6 6 31 31 10 10 17 17 10 10 16 16 11 11 32 32 13 13 34 34 13 13 35 35 16 16 36 36 17 17 37 37 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 3 3 3 3 3 3 4 4 4 4 4 4 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 6 6 6 6 11 11 11 11 5 5 5 5 9 9 9 9 10 10 10 10 10 10 9 9 9 9 12 12 12 12 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 15 15 15 15 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 20 6 11 6 11 6 11 5 21 5 21 5 21 22 23 24 22 23 24 22 23 24 25 26 27 25 26 27 25 26 27 9 12 9 12 14 30 14 30 9 10 9 10 1 6 1 6 13 28 29 13 28 29 1 5 1 5 15 31 15 31 16 17 16 17 16 17 15 32 15 32 14 33 14 33 18 34 18 34 19 35 19 35 12 33 12 33 20 36 20 36 20 37 20 37 19 38 19 38 18 38 18 38 1.2262 -178.9666 -118.0729 61.7343 120.8512 -59.3416 -1.0253 179.499 119.1145 -60.3612 -121.5132 59.0111 -59.4812 60.4241 -179.6742 177.6294 -62.4653 57.4365 60.4445 -179.6502 -59.7485 60.4171 -179.6319 -59.4604 -176.4835 -56.5325 63.639 -59.3916 60.5594 -179.2691 -0.1245 179.8025 -179.933 -0.0059 -179.8488 0.1131 -0.0363 179.9256 -0.3261 -179.3516 179.1168 0.0912 -178.6796 1.4828 0.4079 -179.4297 86.3582 -37.4369 -152.933 -92.7184 143.4865 27.9903 178.9154 -1.2467 -1.0134 178.8246 0.0533 -179.9173 179.9833 0.0127 -104.2826 75.8001 19.2209 -160.6964 134.872 -45.0453 0.0319 -179.9949 -179.9301 0.043 -0.0578 179.9865 179.9121 -0.0435 -179.7457 0.1552 0.1714 -179.9277 179.8039 -0.3336 -0.1141 179.7484 0.0155 179.9711 -179.9577 -0.002 -0.1105 179.8441 179.9881 -0.0572 -0.0048 -179.9489 -179.8659 0.19 -0.0085 179.9361 -179.9631 -0.0185 0.0663 -179.8783 -179.9897 0.0657 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 221 228 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 38 38 38 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= 12246 NPrTT= 62602 LenC2= 11040 LenP2D= 35853. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 236 RedAO= T EigKep= 2.99D-04 NBF= 236 NBsUse= 236 1.00D-06 EigRej= -1.00D+00 NBFU= 236 Using GEDIIS/GDIIS optimizer. local minimum Step number 8 out of a maximum of 221 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00229 0.00230 0.00301 0.00601 0.00713 0.01145 0.01245 0.01419 0.01553 0.01577 0.01737 0.01875 0.02039 0.02064 0.02073 0.02086 0.02090 0.02102 0.02105 0.02106 0.02115 0.02116 0.02117 0.02122 0.02128 0.02145 0.04249 0.05261 0.05363 0.05456 0.05461 0.05534 0.05539 0.05714 0.06429 0.07530 0.09912 0.13252 0.13441 0.15042 0.15960 0.15997 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16001 0.16004 0.16004 0.16029 0.16082 0.17368 0.21874 0.21984 0.22012 0.22034 0.22580 0.22842 0.23593 0.24221 0.24524 0.24755 0.25109 0.26499 0.27695 0.28420 0.29312 0.30248 0.30909 0.31500 0.31904 0.32692 0.32919 0.33603 0.33965 0.34082 0.34092 0.34195 0.34204 0.34221 0.34245 0.34473 0.34737 0.34815 0.34922 0.34963 0.35022 0.35039 0.35106 0.35179 0.40395 0.41374 0.41661 0.41857 0.44358 0.45240 0.45329 0.45769 0.45831 0.45974 0.46398 0.49040 0.56432 0.75094 RFO step: Lambda=-1.61449697D-08. 1 2 0.00149720 0.00000085 0.00000049 0.00000006 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 A69 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 2.41355 2.89695 2.86273 2.96142 2.95922 2.69189 2.68119 2.58255 2.08062 2.81273 2.88592 2.82434 2.68719 2.08706 2.08554 2.08915 2.08667 2.08940 2.08599 2.89369 2.08848 2.08790 2.66328 2.07073 2.65399 2.06893 2.67977 2.68315 2.67954 2.07082 2.06953 2.67256 2.07440 2.66947 2.07104 2.67134 2.07170 2.67411 2.07150 2.07115 1.96545 1.92009 1.92193 1.87484 1.87995 1.89974 2.12112 2.09721 2.06486 2.21069 1.99998 2.07245 2.09003 2.13898 2.05412 2.12333 2.09961 2.06024 1.93310 1.93485 1.92462 1.89240 1.88509 1.89242 1.93431 1.92419 1.93558 1.88423 1.89053 1.89358 2.11077 2.11679 2.05562 1.96884 1.90448 1.88240 1.90947 1.90867 1.88822 2.11526 2.09151 2.07641 2.10609 2.05267 2.12442 2.10493 2.10634 2.07187 2.09757 2.09079 2.09482 2.08298 2.10189 2.09831 2.10906 2.08558 2.08852 2.10358 2.07593 2.10367 2.09539 2.09276 2.09502 2.10086 2.08904 2.09329 2.08560 2.09821 2.09936 0.00460 -3.13759 -2.08617 1.05483 2.10313 -1.03906 -0.01670 3.13813 2.10006 -1.02830 -2.13924 1.01559 -1.06718 1.03435 3.13032 3.07103 -1.11063 0.98534 1.04012 -3.14154 -1.04557 1.06512 -3.13295 -1.03534 -3.06868 -0.98356 1.11405 -1.04105 1.04407 -3.14151 0.00597 -3.14017 -3.13503 0.00201 3.14072 -0.00066 -0.00145 3.14036 0.01684 -3.11344 -3.13847 0.01443 3.13307 -0.00429 -0.01929 3.12654 1.55773 -0.56838 -2.61571 -1.57277 2.58429 0.53697 3.13917 -0.00667 0.00203 3.13937 -0.00091 3.14111 3.13629 -0.00487 -1.80754 1.32440 0.31576 -2.83549 2.38096 -0.77029 -0.00022 -3.14132 3.14116 0.00006 -0.00079 3.14127 3.14036 -0.00077 3.12774 -0.02206 -0.00439 3.12899 -3.12733 0.01585 0.00479 -3.13522 0.00135 -3.14070 -3.14074 0.00040 0.00026 3.13573 -3.13310 0.00237 -0.00109 -3.13822 3.13889 0.00176 0.00350 3.13903 -3.13196 0.00357 -0.00310 -3.13862 3.13402 -0.00150 0.00001 0.00000 0.00001 -0.00001 -0.00002 -0.00003 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00002 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 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 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00002 -0.00001 0.00002 -0.00001 0.00001 0.00001 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00002 -0.00001 -0.00001 -0.00001 -0.00001 0.00002 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00003 0.00000 0.00001 0.00001 0.00002 0.00001 -0.00001 0.00002 0.00001 0.00000 -0.00003 0.00001 0.00000 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00004 0.00001 0.00001 0.00001 0.00000 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00001 0.00000 0.00001 0.00001 -0.00001 0.00001 0.00001 0.00000 0.00001 0.00001 -0.00001 0.00001 0.00001 -0.00002 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00002 -0.00001 -0.00001 -0.00001 -0.00005 0.00007 0.00001 0.00000 -0.00001 -0.00001 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0.00002 0.00000 -0.00002 -0.00002 -0.00001 0.00003 -0.00001 0.00000 0.00000 0.00002 -0.00002 0.00000 0.00002 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00006 0.00021 0.00013 0.00028 0.00010 0.00026 -0.00010 -0.00007 -0.00015 -0.00013 -0.00014 -0.00011 -0.00015 -0.00013 -0.00011 -0.00006 -0.00004 -0.00002 -0.00010 -0.00008 -0.00006 0.00000 -0.00004 -0.00002 -0.00002 -0.00006 -0.00004 -0.00003 -0.00007 -0.00005 -0.00001 0.00004 -0.00017 -0.00011 -0.00004 -0.00003 0.00011 0.00012 0.00008 0.00005 0.00006 0.00003 -0.00008 -0.00002 -0.00005 0.00001 0.00078 0.00074 0.00063 0.00075 0.00071 0.00060 0.00005 -0.00001 0.00000 -0.00006 0.00004 0.00001 0.00009 0.00006 0.00058 0.00061 0.00061 0.00064 0.00076 0.00079 -0.00003 -0.00002 -0.00004 -0.00003 0.00004 -0.00001 0.00008 0.00002 0.00003 0.00002 0.00000 -0.00001 -0.00004 -0.00010 -0.00002 -0.00007 -0.00005 0.00001 -0.00005 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00002 0.00000 0.00008 0.00006 0.00001 0.00001 0.00001 0.00001 -0.00002 -0.00002 0.00001 0.00001 0.00002 0.00000 0.00004 -0.00001 -0.00004 -0.00004 -0.00002 0.00001 0.00003 -0.00001 -0.00004 0.00005 -0.00001 0.00001 -0.00002 0.00001 0.00001 0.00001 -0.00002 0.00005 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00002 -0.00003 0.00000 -0.00001 0.00000 -0.00003 0.00001 0.00002 0.00000 0.00001 -0.00001 -0.00003 0.00000 0.00000 -0.00007 0.00001 0.00005 -0.00005 0.00004 0.00000 0.00002 0.00000 -0.00002 0.00008 0.00001 -0.00008 -0.00004 0.00003 0.00001 0.00004 0.00001 -0.00005 -0.00002 0.00002 -0.00002 0.00002 -0.00002 0.00002 -0.00001 -0.00004 0.00001 -0.00001 0.00003 0.00002 0.00002 0.00000 -0.00003 0.00013 -0.00008 -0.00003 -0.00010 -0.00006 0.00014 0.00003 -0.00003 0.00000 0.00000 0.00000 0.00000 -0.00007 0.00010 -0.00003 -0.00002 -0.00001 0.00003 -0.00001 0.00001 0.00001 0.00003 -0.00003 0.00000 0.00001 -0.00003 0.00002 -0.00001 0.00000 0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00014 0.00009 0.00024 0.00005 0.00019 -0.00020 -0.00014 -0.00026 -0.00020 -0.00026 -0.00019 -0.00016 -0.00013 -0.00011 -0.00005 -0.00003 0.00000 -0.00008 -0.00006 -0.00003 -0.00002 -0.00006 -0.00006 -0.00004 -0.00008 -0.00008 -0.00007 -0.00011 -0.00011 -0.00001 0.00006 -0.00015 -0.00008 -0.00005 -0.00004 0.00009 0.00010 0.00039 0.00006 0.00033 -0.00001 -0.00044 -0.00036 -0.00012 -0.00005 0.00157 0.00167 0.00156 0.00124 0.00134 0.00123 0.00026 0.00018 0.00020 0.00012 0.00002 -0.00002 0.00008 0.00005 0.00090 0.00104 0.00082 0.00096 0.00090 0.00103 -0.00003 -0.00002 -0.00004 -0.00003 0.00004 0.00000 0.00008 0.00004 0.00015 0.00014 0.00001 0.00000 -0.00015 -0.00023 -0.00001 -0.00009 -0.00004 0.00001 -0.00004 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00001 -0.00002 0.00009 0.00006 0.00000 0.00001 0.00001 0.00002 0.00000 -0.00002 0.00003 0.00002 2.41357 2.89695 2.86277 2.96141 2.95918 2.69185 2.68118 2.58256 2.08065 2.81271 2.88588 2.82439 2.68719 2.08707 2.08552 2.08916 2.08668 2.08941 2.08598 2.89374 2.08847 2.08790 2.66328 2.07074 2.65400 2.06893 2.67979 2.68312 2.67953 2.07082 2.06953 2.67253 2.07441 2.66949 2.07104 2.67135 2.07169 2.67408 2.07150 2.07115 1.96538 1.92010 1.92198 1.87479 1.88000 1.89975 2.12114 2.09721 2.06484 2.21076 1.99999 2.07237 2.08999 2.13901 2.05413 2.12337 2.09962 2.06019 1.93308 1.93487 1.92460 1.89242 1.88506 1.89244 1.93430 1.92415 1.93559 1.88423 1.89056 1.89360 2.11079 2.11679 2.05559 1.96897 1.90440 1.88237 1.90937 1.90862 1.88836 2.11529 2.09148 2.07641 2.10609 2.05267 2.12442 2.10486 2.10645 2.07184 2.09755 2.09079 2.09484 2.08297 2.10190 2.09832 2.10909 2.08555 2.08851 2.10359 2.07591 2.10369 2.09538 2.09276 2.09503 2.10087 2.08902 2.09329 2.08559 2.09822 2.09936 0.00460 -3.13745 -2.08607 1.05507 2.10318 -1.03887 -0.01690 3.13799 2.09980 -1.02850 -2.13949 1.01539 -1.06733 1.03422 3.13022 3.07097 -1.11065 0.98534 1.04003 -3.14159 -1.04560 1.06510 -3.13301 -1.03540 -3.06872 -0.98364 1.11397 -1.04112 1.04396 3.14157 0.00596 -3.14011 -3.13518 0.00193 3.14067 -0.00069 -0.00137 3.14046 0.01724 -3.11338 -3.13814 0.01442 3.13262 -0.00466 -0.01942 3.12649 1.55930 -0.56672 -2.61416 -1.57153 2.58564 0.53820 3.13943 -0.00649 0.00223 3.13949 -0.00089 3.14109 3.13637 -0.00482 -1.80664 1.32544 0.31657 -2.83453 2.38185 -0.76926 -0.00024 -3.14134 3.14112 0.00002 -0.00074 3.14127 3.14044 -0.00074 3.12789 -0.02193 -0.00438 3.12899 -3.12748 0.01562 0.00477 -3.13531 0.00131 -3.14070 -3.14078 0.00040 0.00026 3.13572 -3.13309 0.00237 -0.00107 -3.13824 3.13898 0.00181 0.00350 3.13904 -3.13195 0.00359 -0.00310 -3.13864 3.13405 -0.00148 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000028 0.000006 0.006099 0.001497 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.220077e-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 2 2 2 2 3 3 4 4 5 5 6 6 7 7 7 8 8 8 10 10 10 11 11 12 12 13 13 14 14 15 16 16 17 17 18 18 19 19 20 9 3 4 7 8 6 11 5 21 9 10 9 12 22 23 24 25 26 27 13 28 29 14 30 15 31 16 17 15 32 33 18 34 19 35 20 36 20 37 38 1.2772 1.533 1.5149 1.5671 1.566 1.4245 1.4188 1.3666 1.101 1.4884 1.5272 1.4946 1.422 1.1044 1.1036 1.1055 1.1042 1.1057 1.1039 1.5313 1.1052 1.1049 1.4093 1.0958 1.4044 1.0948 1.4181 1.4199 1.4179 1.0958 1.0951 1.4143 1.0977 1.4126 1.0959 1.4136 1.0963 1.4151 1.0962 1.096 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 3 3 3 4 4 7 2 2 6 2 2 5 4 4 9 3 3 9 2 2 2 22 22 23 2 2 2 25 25 26 1 1 5 5 5 5 13 13 28 3 3 14 6 6 15 10 10 16 11 11 15 12 12 14 13 13 18 13 13 19 16 16 20 17 17 20 18 18 19 2 2 2 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 4 7 8 7 8 8 6 11 11 5 21 21 9 10 10 9 12 12 22 23 24 23 24 24 25 26 27 26 27 27 5 6 6 13 28 29 28 29 29 14 30 30 15 31 31 16 17 17 15 32 32 14 33 33 18 34 34 19 35 35 20 36 36 20 37 37 19 38 38 112.6119 110.0129 110.1182 107.4203 107.7132 108.8472 121.5312 120.1612 118.3076 126.663 114.5904 118.7424 119.7501 122.5543 117.6926 121.6581 120.2986 118.0428 110.7583 110.859 110.2727 108.4265 108.0075 108.4277 110.8278 110.2481 110.9004 107.9585 108.3192 108.4941 120.9383 121.283 117.7783 112.8064 109.1185 107.8534 109.4046 109.3589 108.1868 121.1955 119.8348 118.9697 120.6701 117.6094 121.7205 120.6037 120.6846 118.7095 120.182 119.7937 120.0243 119.3461 120.4295 120.2244 120.8401 119.495 119.6632 120.5262 118.9423 120.5315 120.0571 119.9062 120.0358 120.3702 119.6929 119.9364 119.4961 120.2185 120.2845 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 4 4 7 7 8 8 3 3 7 7 8 8 3 3 3 4 4 4 8 8 8 3 3 3 4 4 4 7 7 7 2 2 11 11 2 2 6 6 2 2 21 21 4 4 10 10 4 4 4 9 9 9 3 3 12 12 3 3 9 9 5 5 28 28 29 29 3 3 30 30 6 6 31 31 10 10 17 17 10 10 16 16 11 11 32 32 13 13 34 34 13 13 35 35 16 16 36 36 17 17 37 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 3 3 3 3 3 3 4 4 4 4 4 4 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 6 6 6 6 11 11 11 11 5 5 5 5 9 9 9 9 10 10 10 10 10 10 9 9 9 9 12 12 12 12 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 15 15 15 15 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 6 11 6 11 6 11 5 21 5 21 5 21 22 23 24 22 23 24 22 23 24 25 26 27 25 26 27 25 26 27 9 12 9 12 14 30 14 30 9 10 9 10 1 6 1 6 13 28 29 13 28 29 1 5 1 5 15 31 15 31 16 17 16 17 16 17 15 32 15 32 14 33 14 33 18 34 18 34 19 35 19 35 12 33 12 33 20 36 20 36 20 37 20 37 19 38 19 38 18 38 18 0.2635 -179.7707 -119.5285 60.4374 120.5002 -59.5339 -0.9567 179.8014 120.3244 -58.9175 -122.5693 58.1888 -61.1447 59.2641 179.3544 175.9569 -63.6342 56.4561 59.5944 -179.9967 -59.9065 61.0267 -179.5048 -59.3207 -175.8223 -56.3539 63.8303 -59.6477 59.8208 180.0049 0.3423 -179.9185 -179.6241 0.115 179.9497 -0.0376 -0.0833 179.9293 0.965 -178.3871 -179.8212 0.8266 179.5114 -0.246 -1.1053 179.1373 89.2514 -32.566 -149.8693 -90.1133 148.0692 30.7659 179.8612 -0.3823 0.1163 179.8729 -0.0522 179.9725 179.6962 -0.279 -103.5643 75.8826 18.0915 -162.4615 136.4187 -44.1343 -0.0124 -179.9842 179.9751 0.0033 -0.045 179.9814 179.9292 -0.0444 179.2064 -1.2642 -0.2513 179.2781 -179.183 0.9081 0.2743 -179.6347 0.0773 -179.9491 -179.951 0.0226 0.0151 179.6642 -179.5135 0.1356 -0.0622 -179.8068 179.8453 0.1007 0.2007 179.8531 -179.4479 0.2044 -0.1776 -179.8297 179.5664 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 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3.327250 5.449383 5.603629 4.289769 3.277844 4.833652 5.813223 6.744349 3.576643 2.565120 6.888887 5.612642 1.419860 7.449742 6.893712 2.441587 0.000000 5.856405 6.328425 7.054056 5.109803 4.732008 6.778349 6.197157 7.452127 5.674741 3.867036 8.318730 7.842409 2.463189 9.197680 8.988667 1.414258 2.825317 0.000000 4.603477 6.474817 6.663048 5.395797 4.553103 5.971290 6.558926 7.838646 4.852200 3.865071 7.867363 6.673672 2.459482 8.406462 7.873471 2.818710 1.412623 2.443476 0.000000 5.733083 6.867754 7.324051 5.747506 5.159318 6.856538 6.736107 8.157932 5.771725 4.380462 8.534315 7.720328 2.849258 9.234970 8.870944 2.449713 2.453415 1.413614 1.415077 0.000000 4.529616 2.212530 3.522059 1.101019 2.127682 3.967016 2.767094 2.766434 3.469620 2.736880 4.746274 5.388384 3.443077 5.976690 6.249477 3.594699 4.594060 4.804699 5.589498 5.683110 0.000000 6.091018 2.214150 2.805677 3.457151 4.551713 4.099238 1.104427 2.790520 4.863844 5.865931 2.827387 5.069383 6.248682 4.105321 5.080745 6.492308 6.813916 7.242245 7.529703 7.730285 3.775237 0.000000 5.068005 2.214830 2.791743 2.766639 3.565413 3.593847 1.103622 3.521011 3.955823 4.706822 3.418599 4.672645 4.766307 4.533516 5.070702 5.009631 5.196530 5.628257 5.792695 5.994127 3.146659 1.791168 0.000000 5.994868 2.208761 3.501773 2.699233 3.946127 4.556901 1.105532 2.786158 4.780129 4.939107 4.127746 5.815400 5.218162 5.478086 6.206037 5.168563 6.046462 5.947958 6.722963 6.682629 2.517370 1.787979 1.792077 0.000000 6.108303 2.213854 2.806677 3.460098 4.566887 4.106414 2.791617 1.104220 4.879226 5.894535 2.820689 5.074809 6.836324 4.100704 5.081193 7.257067 7.632854 8.353610 8.679817 9.010261 3.774997 2.578449 3.810883 3.133345 0.000000 6.012900 2.207519 3.502072 2.702870 3.963893 4.563342 2.784808 1.105663 4.796063 4.973502 4.122395 5.820168 5.906459 5.474102 6.206217 6.097654 6.952621 7.254592 7.984679 8.123048 2.516806 3.130775 3.802983 2.565122 1.787363 0.000000 5.104603 2.214509 2.793933 2.773601 3.599383 3.608716 3.521782 1.103861 3.989143 4.768378 3.409206 4.683569 5.984595 4.526608 5.072065 6.557525 6.866792 7.822120 8.080695 8.509359 3.146585 3.810315 4.388105 3.804761 1.789983 1.793126 0.000000 3.848124 4.195186 4.962346 2.697761 2.158523 4.669461 5.037358 4.782518 3.438618 1.105176 6.364107 5.899111 2.165809 7.305705 7.110808 2.650283 3.447491 4.055731 4.613533 4.861753 2.494870 6.084190 5.099047 4.937352 5.872461 4.675967 4.658477 0.000000 2.472749 4.683325 4.901564 3.360803 2.141862 4.111439 5.699865 5.494764 2.646209 1.104869 6.287351 5.037103 2.164992 6.921514 6.390007 3.358752 2.761506 4.553834 4.129219 4.865694 3.704498 6.686013 5.577506 5.919105 6.509952 5.721283 5.212314 1.790079 0.000000 5.836956 2.759795 2.181918 4.239620 5.005572 3.439115 2.954785 2.941977 4.724686 6.520283 1.095784 3.910434 7.230526 2.164025 3.436538 7.856832 7.626045 8.762256 8.553304 9.084987 4.947397 2.337249 3.482706 3.865343 2.321542 3.854703 3.464347 6.873937 7.037796 0.000000 2.453037 4.739702 3.442748 4.867452 4.134627 2.159573 5.707085 5.715236 2.655074 5.123540 3.909013 1.094830 5.752501 3.442762 2.188139 7.047791 5.399173 7.885062 6.449995 7.627445 5.952624 6.058061 5.461647 6.656422 6.065883 6.663772 5.477477 6.029673 4.871052 5.004770 0.000000 6.147213 4.731563 3.451818 5.978589 6.280420 3.920539 5.110544 5.103175 5.414269 7.772764 2.172989 3.430534 8.459978 1.095833 2.183210 9.354492 8.500536 10.190561 9.409795 10.217920 6.907675 4.594596 5.269187 6.149879 4.586615 6.143272 5.257334 8.359700 8.014204 2.484597 4.355678 0.000000 4.888772 5.485163 3.952282 6.239777 5.979506 3.450192 6.192864 6.192755 4.675080 7.255356 3.443230 2.174798 7.897066 2.184792 1.095147 9.053422 7.620519 9.851999 8.550461 9.626564 7.321899 6.083394 6.075335 7.273367 6.083411 7.273253 6.075969 8.053734 7.185901 4.338599 2.534765 2.517553 0.000000 5.443956 5.165825 6.176816 3.792706 3.670621 6.100485 5.306583 5.951767 4.995191 2.762109 7.508021 7.371878 2.179166 8.563565 8.508108 1.097724 3.437430 2.177558 3.916396 3.441814 3.185605 6.397052 5.119496 4.890657 6.947864 5.588952 6.223070 2.405328 3.653726 7.857602 7.564185 9.570251 9.479998 0.000000 2.517638 5.472426 5.343873 4.435525 3.238971 4.345763 6.024143 6.770067 3.088333 2.755039 6.580758 4.914721 2.173286 6.964547 6.238062 3.431722 1.095947 3.921240 2.183934 3.448911 4.959006 6.955828 5.430714 6.426216 7.618382 7.135301 6.778036 3.789281 2.606479 7.430728 4.542451 8.019008 6.874022 4.338695 0.000000 6.899365 6.955345 7.823318 5.778764 5.585537 7.682610 6.672899 7.982965 6.635613 4.740552 9.054063 8.801633 3.453117 10.011763 9.901876 2.178999 3.921583 1.096296 3.438938 2.179813 5.304589 7.689768 6.151088 6.264663 8.863444 7.653815 8.420739 4.740781 5.484884 9.399213 8.905409 10.975629 10.795306 2.504119 5.017486 0.000000 4.929467 7.191300 7.187972 6.224616 5.315326 6.381580 7.261683 8.616866 5.351403 4.739008 8.305460 6.877147 3.449250 8.686686 8.037367 3.914881 2.175142 3.437942 1.096191 2.179975 6.531225 8.165727 6.416239 7.530612 9.404877 8.853365 8.845278 5.576072 4.852013 9.050295 6.536025 9.656095 8.598536 5.012557 2.512390 4.346727 0.000000 6.710793 7.809796 8.249929 6.758563 6.220225 7.802382 7.541932 9.125608 6.780561 5.476466 9.401041 8.604824 3.945262 10.069475 9.708253 3.444114 3.446911 2.181532 2.183558 1.096006 6.670661 8.489771 6.734821 7.463890 9.939049 9.071415 9.530241 5.937059 5.941252 9.926041 8.494523 11.017504 10.424354 4.347827 4.355943 2.513977 2.514831 0.000000 0.6293733 0.2081924 0.1814041 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= 229 230 230 230 230 MxSgAt= 38 MxSgA2= 38. 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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= 12246 NPrTT= 62602 LenC2= 10997 LenP2D= 35580. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 236 RedAO= T EigKep= 3.12D-04 NBF= 236 NBsUse= 236 1.00D-06 EigRej= -1.00D+00 NBFU= 236 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= 229 229 229 229 229 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 0 1 -808.594308576669 -808.719410520811 -0.125101944142 -808.848801003796 -0.129390482985 -806.072263194944 2.776537808852 -808.598023609997 -2.525760415053 -808.925777315626 -0.327753705630 -808.941608817597 -0.015831501970 -808.943018268425 -0.001409450828 -808.943216413994 -0.000198145569 -808.943222225620 -0.000005811626 -808.943226060696 -0.000003835077 -808.943675596997 -0.000449536301 -808.943676491457 -0.000000894460 -808.943676445178 0.000000046279 -808.943676519898 -0.000000074720 -808.943676526244 -0.000000006346 -808.943676527390 -0.000000001146 -808.943676527611 -0.000000000222 -808.943676527646 -0.000000000035 -808.943676527644 0.000000000002 -808.943676528 20 8.056548585337e+02 -4.782516717135e+03 1.716892717341e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=397907015. IVT= 188546 IEndB= 188546 NGot= 402653184 MDV= 11402078 LenX= 11402078 LenY= 11345941 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. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 27966 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 8.87858334e-01 -1.26574336e+00 4.79229763e-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 8 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 -0.031909545 0.069334812 -0.023932575 -0.002941593 0.004653467 -0.001958154 -0.004334239 -0.009765100 -0.000512581 0.017823502 -0.015184353 0.009710462 -0.006014569 0.020535189 -0.011706295 -0.005190110 0.003296433 -0.002786029 -0.001751155 -0.002712642 0.007804729 0.004229720 -0.004928256 -0.004148648 0.029822781 -0.067087206 0.022056557 -0.004538472 0.003337902 -0.019546810 0.001644783 -0.005230815 0.001672595 -0.001715311 0.011617229 -0.002460682 0.001632916 -0.000485419 -0.009033294 0.010669385 -0.002504753 0.005134112 0.002168845 0.009643758 -0.000478100 -0.000431140 -0.003134399 -0.000244304 0.005074352 0.007795778 -0.000970629 -0.005815670 -0.008776501 0.002844581 -0.001528934 0.008245640 0.005497547 -0.006875785 0.001644035 0.007214218 -0.003518810 -0.003210376 -0.001561032 0.006069515 -0.001134091 0.001949075 -0.002387683 0.003284313 0.001756509 -0.003501992 -0.006125372 -0.001966140 0.004962716 -0.000795157 0.003351883 -0.004693587 -0.005670400 0.000155485 0.000244217 0.002560140 -0.004291210 0.000304444 -0.001280029 0.004501001 0.002526093 -0.003775880 0.006290458 0.002215260 -0.003341534 0.001501417 -0.001210960 -0.000851408 -0.000441952 0.003692068 -0.000316402 0.001647077 0.002593974 0.004029875 0.000488914 0.001048193 -0.005427267 -0.004068295 0.000375326 0.000934999 -0.001281613 -0.003559928 -0.004080540 0.001422870 -0.000807662 0.004437408 0.002313120 -0.004370946 0.000466921 0.004075732 0.069334812 0.011741766 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -808.954691170182 -808.954736883282 -0.000045713100 -808.954736560047 0.000000323236 -808.954737013661 -0.000000453615 -808.954737077095 -0.000000063434 -808.954737093078 -0.000000015983 -808.954737094269 -0.000000001191 -808.954737094276 -0.000000000006 -808.954737094301 -0.000000000025 -808.954737094 9 8.046561925715e+02 -4.741469650931e+03 1.696976955659e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=397907015. IVT= 188546 IEndB= 188546 NGot= 402653184 MDV= 11402078 LenX= 11402078 LenY= 11345941 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. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 27966 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (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 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 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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 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 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 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 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 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|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 1.13253 0.85915 0.97255 0.87198 1.23783 1.11644 1.01154 0.40263 0.27058 0.36266 1.17433 0.81384 0.72302 0.57352 0.86565 0.86611 0.85877 0.10177 -0.03241 0.03834 1.17441 0.81370 0.75497 0.44503 0.89072 0.90420 0.77987 -0.07228 -0.33928 0.12320 1.17447 0.81379 0.75388 0.56188 0.87602 0.94240 0.75163 0.13603 0.16393 0.19030 1.17443 0.81381 0.75540 0.42207 0.87567 0.90867 0.78940 -0.07759 -0.13676 0.16206 1.17434 0.81372 0.74863 0.50891 0.88539 0.91954 0.80697 -0.00742 -0.12168 0.17930 1.17428 0.81425 0.72602 0.71160 0.92723 0.91080 0.85647 0.22392 0.22443 0.13670 1.17428 0.81425 0.72597 0.71056 0.90133 0.88785 0.90538 0.18410 0.19399 0.21026 1.17457 0.81356 0.78242 0.44456 0.88634 0.87563 0.72358 0.11569 0.13356 0.16892 1.17420 0.81414 0.71597 0.76888 0.85186 0.95509 0.89315 0.08008 0.28606 0.16987 1.17435 0.81399 0.75080 0.54199 0.89479 0.93321 0.79688 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0.26230 0.51627 0.25997 0.51625 0.25839 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 O 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 -0.237868 0.017062 0.525463 -0.364329 0.312843 0.092308 -0.705703 -0.707977 -0.118823 -0.709283 -0.423065 -0.375552 0.478216 -0.254630 -0.245009 -0.422264 -0.380771 -0.226402 -0.232751 -0.244626 0.236640 0.225262 0.244363 0.215101 0.226644 0.214874 0.239413 0.207054 0.253788 0.240438 0.287287 0.229434 0.236304 0.219832 0.276494 0.221125 0.223753 0.225357 0.00000 9.53785479e-01 -1.38719055e+00 5.36561908e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.4243 -3.5259 1.3638 4.4910 -107.5210 -110.1446 -119.4787 2.0309 0.4843 4.8655 4.8604 2.2368 -7.0973 2.0309 0.4843 4.8655 46.4678 11.2241 -2.4823 5.3312 6.7312 51.3349 -9.6817 0.9941 10.5960 -7.4331 -5870.5708 -1649.8742 -762.1572 85.7366 -36.1676 33.9819 37.4287 5.7824 8.9675 -1174.3637 -1113.1584 -427.7184 28.8347 4.5300 -24.5541 0 -808.9547371 8.058E-9 1.227E-5 3.613614,1.6630215,-5.2766356,1.5098938,0.360066,3.6173741 C01 [X(C19H18O1)] 0.9537855 -1.3871906 0.5365619 @ -0.000001768 0.000017434 0.000004956 0.000033879 -0.000035528 -0.000002108 -0.000020530 0.000019764 -0.000002601 0.000024247 0.000039299 -0.000003172 -0.000018595 -0.000025644 0.000003954 0.000034461 -0.000035139 0.000027858 -0.000015616 0.000012607 -0.000000686 -0.000003600 0.000016546 -0.000010400 -0.000011443 0.000001095 -0.000012544 -0.000005386 0.000005487 -0.000031480 -0.000007002 0.000015295 -0.000008057 -0.000009150 -0.000001466 0.000003620 0.000004282 0.000014103 -0.000002558 0.000005205 -0.000003791 0.000005652 0.000002682 -0.000004153 0.000008187 -0.000010331 0.000013154 0.000021284 -0.000010943 -0.000013202 -0.000002813 0.000006005 -0.000005833 -0.000011232 -0.000008055 -0.000006351 0.000006171 0.000007134 0.000008420 -0.000003399 -0.000012746 -0.000002696 -0.000013040 0.000002671 -0.000008793 -0.000007364 0.000003012 -0.000010582 -0.000008029 -0.000000290 -0.000006423 -0.000009880 -0.000000940 -0.000001739 -0.000001789 -0.000004304 -0.000000193 -0.000003896 -0.000002608 0.000001569 0.000002057 -0.000001545 0.000001022 0.000018266 0.000013835 0.000019243 0.000019093 -0.000001356 -0.000008867 -0.000003025 0.000001787 -0.000000496 0.000008576 -0.000002474 -0.000008474 0.000003471 0.000000577 -0.000004579 0.000009516 0.000001155 0.000000554 -0.000009945 0.000002946 0.000002670 0.000006315 0.000001566 0.000001757 -0.000006983 0.000001876 -0.000003426 0.000004875 0.000001364 -0.000002642 0.000001150 244.20269999999988 AuxInfo=1/0/N:7,8,20,18,19,15,14,16,17,12,11,10,4,13,5,6,3,9,2,1/E:(1,2)(4,5)(8,9)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.3,14.3,15.3,16.3,17.3,18.3,20.1/rA:38O1CC3C3C3C3CCC3CC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;s2;s2;s4;s3;s2;s2;s1s5s6;s5;s3;s6;s10;s11;s12s14;s13;s13;s16;s17;s18s19;s4;s7;s7;s7;s8;s8;s8;s10;s10;s11;s12;s14;s15;s16;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2063 CBGUSER 000288769 EM64L-G09RevD.01 14-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 108 C1[X(C19H18O)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 244.20269999999988 0 1 AuxInfo=1/0/N:7,8,20,18,19,15,14,16,17,12,11,10,4,13,5,6,3,9,2,1/E:(1,2)(4,5)(8,9)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.3,14.3,15.3,16.3,17.3,18.3,20.1/rA:38O1CC3C3C3C3CCC3CC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;s2;s2;s4;s3;s2;s2;s1s5s6;s5;s3;s6;s10;s11;s12s14;s13;s13;s16;s17;s18s19;s4;s7;s7;s7;s8;s8;s8;s10;s10;s11;s12;s14;s15;s16;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-32056.inp" -scrdir="/scratch/" chk=000288769-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 000288769 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 16 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 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 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 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 (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| 0.000076 0.000023 0.016951 0.006430 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -5.245516e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1430.8817461767 236 552 236 70 70 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 38 38 38 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 0 244.20269999999988 AuxInfo=1/0/N:7,8,20,18,19,15,14,16,17,12,11,10,4,13,5,6,3,9,2,1/E:(1,2)(4,5)(8,9)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.3,14.3,15.3,16.3,17.3,18.3,20.1/rA:38O1CC3C3C3C3CCC3CC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;s2;s2;s4;s3;s2;s2;s1s5s6;s5;s3;s6;s10;s11;s12s14;s13;s13;s16;s17;s18s19;s4;s7;s7;s7;s8;s8;s8;s10;s10;s11;s12;s14;s15;s16;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.288008 0.000000 3.708097 1.533003 0.000000 3.630122 1.514894 2.535906 0.000000 2.408594 2.575838 2.937770 1.366626 0.000000 2.418139 2.581337 1.424488 2.866351 2.553962 0.000000 5.341651 1.567114 2.539742 2.484393 3.596269 3.650323 0.000000 5.361109 1.565953 2.540419 2.488101 3.615092 3.658097 2.548250 0.000000 1.277193 3.010826 2.549066 2.470191 1.488432 1.494577 4.113415 4.131284 0.000000 2.866390 3.978331 4.464118 2.538896 1.527165 3.941092 4.826590 4.860866 2.580773 0.000000 4.859147 2.559066 1.418825 3.858885 4.356341 2.441119 3.103423 3.096969 3.829022 5.882225 0.000000 2.831035 3.884343 2.468833 4.287475 3.843981 1.422001 4.820237 4.825754 2.500835 5.081530 2.814794 0.000000 3.532581 4.744258 5.238329 3.381447 2.547537 4.715536 5.173593 5.862176 3.412712 1.531276 6.612153 5.773391 0.000000 5.074615 3.863533 2.463893 4.998170 5.211604 2.824728 4.414353 4.409835 4.318459 6.692432 1.409349 2.436169 7.395994 0.000000 4.235391 4.390047 2.857139 5.176075 5.009554 2.455997 5.136714 5.136986 3.802316 6.358105 2.450758 1.404429 7.037889 1.417949 0.000000 4.912717 5.271281 6.059893 3.920017 3.517463 5.797417 5.398915 6.288057 4.627285 2.562559 7.397050 6.958238 1.418074 8.329156 8.140844 0.000000 3.327250 5.449383 5.603629 4.289769 3.277843 4.833651 5.813223 6.744349 3.576643 2.565119 6.888887 5.612641 1.419860 7.449742 6.893712 2.441587 0.000000 5.856405 6.328425 7.054056 5.109803 4.732008 6.778349 6.197157 7.452128 5.674742 3.867036 8.318730 7.842410 2.463189 9.197681 8.988667 1.414258 2.825318 0.000000 4.603477 6.474817 6.663048 5.395797 4.553103 5.971289 6.558926 7.838646 4.852200 3.865071 7.867363 6.673671 2.459482 8.406462 7.873471 2.818710 1.412623 2.443476 0.000000 5.733083 6.867753 7.324051 5.747506 5.159318 6.856538 6.736107 8.157932 5.771725 4.380462 8.534315 7.720328 2.849258 9.234970 8.870944 2.449713 2.453415 1.413615 1.415077 0.000000 4.529615 2.212529 3.522059 1.101018 2.127682 3.967015 2.767094 2.766433 3.469620 2.736880 4.746274 5.388384 3.443077 5.976690 6.249476 3.594699 4.594060 4.804699 5.589499 5.683110 0.000000 6.091018 2.214150 2.805677 3.457152 4.551713 4.099238 1.104427 2.790520 4.863844 5.865932 2.827387 5.069383 6.248682 4.105321 5.080745 6.492309 6.813916 7.242246 7.529704 7.730286 3.775237 0.000000 5.068006 2.214830 2.791743 2.766639 3.565413 3.593847 1.103622 3.521011 3.955824 4.706822 3.418600 4.672646 4.766307 4.533517 5.070702 5.009631 5.196530 5.628257 5.792695 5.994127 3.146658 1.791168 0.000000 5.994868 2.208761 3.501773 2.699233 3.946127 4.556902 1.105532 2.786158 4.780129 4.939107 4.127746 5.815401 5.218162 5.478086 6.206038 5.168564 6.046462 5.947959 6.722964 6.682629 2.517370 1.787979 1.792078 0.000000 6.108303 2.213855 2.806678 3.460099 4.566888 4.106415 2.791617 1.104221 4.879226 5.894536 2.820690 5.074809 6.836324 4.100704 5.081193 7.257068 7.632855 8.353611 8.679817 9.010261 3.774997 2.578449 3.810883 3.133345 0.000000 6.012899 2.207519 3.502072 2.702869 3.963892 4.563341 2.784808 1.105664 4.796062 4.973502 4.122396 5.820168 5.906459 5.474102 6.206216 6.097653 6.952620 7.254591 7.984679 8.123048 2.516806 3.130775 3.802982 2.565121 1.787364 0.000000 5.104603 2.214509 2.793933 2.773601 3.599383 3.608716 3.521782 1.103860 3.989143 4.768378 3.409206 4.683570 5.984595 4.526609 5.072064 6.557526 6.866792 7.822120 8.080695 8.509359 3.146586 3.810315 4.388105 3.804761 1.789983 1.793126 0.000000 3.848124 4.195185 4.962346 2.697761 2.158523 4.669461 5.037358 4.782519 3.438618 1.105176 6.364108 5.899111 2.165808 7.305705 7.110808 2.650282 3.447490 4.055730 4.613532 4.861752 2.494871 6.084190 5.099047 4.937352 5.872462 4.675967 4.658478 0.000000 2.472748 4.683325 4.901564 3.360802 2.141862 4.111438 5.699865 5.494764 2.646209 1.104869 6.287351 5.037103 2.164993 6.921514 6.390006 3.358752 2.761506 4.553834 4.129218 4.865694 3.704498 6.686013 5.577506 5.919105 6.509952 5.721282 5.212315 1.790079 0.000000 5.836956 2.759796 2.181918 4.239621 5.005572 3.439115 2.954784 2.941977 4.724686 6.520284 1.095784 3.910435 7.230527 2.164025 3.436538 7.856832 7.626045 8.762256 8.553304 9.084987 4.947397 2.337249 3.482706 3.865343 2.321542 3.854703 3.464347 6.873938 7.037796 0.000000 2.453038 4.739702 3.442747 4.867453 4.134628 2.159573 5.707085 5.715236 2.655074 5.123540 3.909013 1.094829 5.752502 3.442762 2.188139 7.047792 5.399173 7.885063 6.449995 7.627445 5.952624 6.058062 5.461648 6.656422 6.065883 6.663772 5.477477 6.029674 4.871052 5.004770 0.000000 6.147214 4.731563 3.451818 5.978589 6.280420 3.920539 5.110543 5.103174 5.414269 7.772764 2.172989 3.430535 8.459979 1.095833 2.183210 9.354492 8.500536 10.190561 9.409795 10.217919 6.907674 4.594595 5.269187 6.149879 4.586614 6.143272 5.257334 8.359700 8.014204 2.484597 4.355677 0.000000 4.888772 5.485163 3.952281 6.239778 5.979505 3.450192 6.192863 6.192754 4.675080 7.255356 3.443230 2.174798 7.897067 2.184791 1.095147 9.053422 7.620518 9.851999 8.550460 9.626563 7.321898 6.083394 6.075336 7.273367 6.083410 7.273252 6.075969 8.053734 7.185900 4.338599 2.534765 2.517553 0.000000 5.443956 5.165825 6.176816 3.792706 3.670621 6.100484 5.306584 5.951768 4.995191 2.762110 7.508021 7.371878 2.179165 8.563565 8.508108 1.097724 3.437430 2.177557 3.916396 3.441814 3.185606 6.397053 5.119496 4.890657 6.947865 5.588951 6.223070 2.405327 3.653727 7.857603 7.564185 9.570250 9.479998 0.000000 2.517638 5.472426 5.343873 4.435525 3.238972 4.345763 6.024143 6.770068 3.088333 2.755038 6.580758 4.914721 2.173287 6.964548 6.238062 3.431722 1.095947 3.921241 2.183934 3.448911 4.959007 6.955829 5.430715 6.426217 7.618383 7.135301 6.778036 3.789281 2.606478 7.430729 4.542452 8.019008 6.874022 4.338695 0.000000 6.899364 6.955344 7.823318 5.778764 5.585536 7.682610 6.672900 7.982965 6.635613 4.740551 9.054064 8.801633 3.453116 10.011763 9.901876 2.178999 3.921582 1.096295 3.438938 2.179813 5.304589 7.689769 6.151088 6.264664 8.863445 7.653815 8.420739 4.740781 5.484884 9.399213 8.905409 10.975629 10.795306 2.504118 5.017486 0.000000 4.929466 7.191299 7.187972 6.224616 5.315326 6.381580 7.261682 8.616865 5.351403 4.739007 8.305459 6.877146 3.449250 8.686685 8.037367 3.914881 2.175142 3.437942 1.096191 2.179975 6.531225 8.165728 6.416238 7.530612 9.404877 8.853364 8.845278 5.576071 4.852012 9.050295 6.536025 9.656094 8.598535 5.012556 2.512389 4.346727 0.000000 6.710793 7.809795 8.249929 6.758562 6.220225 7.802382 7.541932 9.125608 6.780562 5.476466 9.401041 8.604824 3.945261 10.069475 9.708253 3.444114 3.446911 2.181532 2.183558 1.096005 6.670661 8.489772 6.734821 7.463891 9.939049 9.071414 9.530241 5.937059 5.941252 9.926041 8.494523 11.017503 10.424354 4.347827 4.355943 2.513976 2.514831 0.000000 C19H18O 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 0 244.20269999999988 AuxInfo=1/0/N:7,8,20,18,19,15,14,16,17,12,11,10,4,13,5,6,3,9,2,1/E:(1,2)(4,5)(8,9)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.3,14.3,15.3,16.3,17.3,18.3,20.1/rA:38O1CC3C3C3C3CCC3CC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;s2;s2;s4;s3;s2;s2;s1s5s6;s5;s3;s6;s10;s11;s12s14;s13;s13;s16;s17;s18s19;s4;s7;s7;s7;s8;s8;s8;s10;s10;s11;s12;s14;s15;s16;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6293733 0.2081924 0.1814041 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= 12246 NPrTT= 62602 LenC2= 10997 LenP2D= 35580. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 236 RedAO= T EigKep= 3.12D-04 NBF= 236 NBsUse= 236 1.00D-06 EigRej= -1.00D+00 NBFU= 236 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= 229 229 229 229 229 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 0 1 -808.624504936499 -808.737365310987 -0.112860374488 -808.800941715610 -0.063576404623 -807.795212038190 1.005729677419 -808.845812510056 -1.050600471866 -808.949807663099 -0.103995153042 -808.953281176610 -0.003473513511 -808.954160578602 -0.000879401992 -808.954320793265 -0.000160214663 -808.954326233457 -0.000005440191 -808.954747684143 -0.000421450687 -808.954746821656 0.000000862487 -808.954748179787 -0.000001358131 -808.954748470036 -0.000000290249 -808.954748508771 -0.000000038735 -808.954748510750 -0.000000001979 -808.954748511074 -0.000000000324 -808.954748511063 0.000000000011 -808.954748511 18 8.046561305028e+02 -4.741469451294e+03 1.696976826103e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=397907407. IVT= 188938 IEndB= 188938 NGot= 402653184 MDV= 11401686 LenX= 11401686 LenY= 11345549 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. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 27966 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 38. Will process 39 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111 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= 402652564 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=397729693. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 27966 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. CalDSu: requested number of processors reduced to: 1 ShMem 1 Linda. There are 117 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 114 vectors produced by pass 0 Test12= 1.16D-14 1.00D-09 XBig12= 5.72D+02 1.21D+01. AX will form 114 AO Fock derivatives at one time. CalDSu: requested number of processors reduced to: 1 ShMem 1 Linda. 114 vectors produced by pass 1 Test12= 1.16D-14 1.00D-09 XBig12= 1.80D+02 2.26D+00. CalDSu: requested number of processors reduced to: 1 ShMem 1 Linda. 114 vectors produced by pass 2 Test12= 1.16D-14 1.00D-09 XBig12= 5.46D-01 5.59D-02. CalDSu: requested number of processors reduced to: 1 ShMem 1 Linda. 114 vectors produced by pass 3 Test12= 1.16D-14 1.00D-09 XBig12= 2.73D-04 1.05D-03. CalDSu: requested number of processors reduced to: 1 ShMem 1 Linda. 74 vectors produced by pass 4 Test12= 1.16D-14 1.00D-09 XBig12= 4.33D-08 1.39D-05. CalDSu: requested number of processors reduced to: 2 ShMem 1 Linda. 9 vectors produced by pass 5 Test12= 1.16D-14 1.00D-09 XBig12= 3.48D-12 1.34D-07. 3 vectors produced by pass 6 Test12= 1.16D-14 1.00D-09 XBig12= 1.90D-15 3.61D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 542 with 117 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 200.60 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 243.343 -6.474 219.155 -3.164 1.736 139.299 402.057 10.532 506.938 -19.983 -19.013 257.696 (Enter /mnt/data/applications/G09/g09/l716.exe) PT4569.200S 2018-04-14T06:16:17.000+02:00 -18.74470 -9.98142 -9.94211 -9.92947 -9.92286 -9.92151 -9.92021 -9.91936 -9.91469 -9.91381 -9.91075 -9.90926 -9.90183 -9.90076 -9.90015 -9.89980 -9.89819 -9.89796 -9.89730 -9.89091 -0.93721 -0.80242 -0.77215 -0.76191 -0.72640 -0.69774 -0.67867 -0.67303 -0.66467 -0.63108 -0.61658 -0.59193 -0.56697 -0.55165 -0.53660 -0.52078 -0.51217 -0.47155 -0.45841 -0.44987 -0.43186 -0.41712 -0.40202 -0.39968 -0.39659 -0.39366 -0.38571 -0.38112 -0.37348 -0.36574 -0.36381 -0.35952 -0.35051 -0.34716 -0.34428 -0.33014 -0.32318 -0.31940 -0.31407 -0.31215 -0.30005 -0.29268 -0.29051 -0.28604 -0.23393 -0.23367 -0.22969 -0.21744 -0.21113 -0.19811 -0.10159 -0.04775 -0.04444 -0.03004 -0.02620 0.03097 0.07072 0.09293 0.09498 0.09732 0.10125 0.10757 0.10907 0.11823 0.12933 0.13117 0.13346 0.13657 0.14167 0.14607 0.14966 0.15433 0.15640 0.16588 0.17018 0.17335 0.17703 0.18081 0.19192 0.19629 0.19967 0.20855 0.21212 0.22110 0.22621 0.23102 0.23754 0.24382 0.24787 0.26660 0.26992 0.27604 0.28122 0.28883 0.29047 0.29941 0.30027 0.30552 0.31361 0.31612 0.32784 0.33264 0.33996 0.34346 0.34952 0.35431 0.35691 0.36210 0.37131 0.37495 0.37672 0.37913 0.38134 0.38754 0.39779 0.40040 0.40676 0.41297 0.41562 0.42046 0.42156 0.42754 0.43364 0.44058 0.44768 0.45924 0.47288 0.48111 0.48565 0.49140 0.49680 0.50511 0.51767 0.54041 0.55020 0.55299 0.56098 0.58097 0.58990 0.59187 0.60886 0.62024 0.62404 0.62592 0.63397 0.65568 0.66167 0.67647 0.68351 0.69555 0.72056 0.74250 0.75610 0.79143 0.80674 0.81830 0.82503 0.85018 0.87893 0.89702 0.90350 0.92514 0.92692 0.93348 0.94651 0.95848 0.97104 0.99110 1.00587 1.02289 1.02798 1.04970 1.06095 1.06506 1.09486 1.10951 1.11775 1.12182 1.12975 1.15185 1.16121 1.17753 1.18757 1.18995 1.23180 1.23863 1.25263 1.28194 1.28995 1.32636 1.35254 1.39148 1.48139 1.48582 1.51752 1.74794 22.28226 22.36328 22.48267 22.55155 22.56319 22.57173 22.57746 22.58285 22.61493 22.64403 22.64983 22.67579 22.68395 22.69426 22.71113 22.71775 22.76393 22.78777 22.80580 41.58162 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 O 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 -0.237861 0.017168 0.525345 -0.364305 0.312876 0.092292 -0.705712 -0.707961 -0.118876 -0.709244 -0.423031 -0.375580 0.478142 -0.254620 -0.245007 -0.422245 -0.380729 -0.226386 -0.232755 -0.244634 0.236635 0.225252 0.244362 0.215098 0.226634 0.214864 0.239407 0.207049 0.253784 0.240436 0.287303 0.229438 0.236307 0.219828 0.276491 0.221116 0.223756 0.225362 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 O C C C C C C C C C C C C C C C C C C C -0.237861 0.017168 0.525345 -0.127670 0.312876 0.092292 -0.020999 -0.027057 -0.118876 -0.248411 -0.182594 -0.088277 0.478142 -0.025182 -0.008700 -0.202417 -0.104237 -0.005270 -0.008999 -0.019272 0.00000 9.42965168e-01 1.40433517e+00 -5.10522540e-01 2.43343376e+02 -6.47381803e+00 2.19155167e+02 -3.16422643e+00 1.73580613e+00 1.39298986e+02 -8.3129 -0.0006 -0.0005 0.0005 6.1974 16.8207 22.6996 34.0476 38.5528 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 22.2435 33.9492 38.5111 65.1554 106.1282 112.7480 167.1189 193.3461 203.1032 217.7522 244.2074 259.3550 297.7538 311.5154 322.9932 346.2856 364.1436 404.6398 413.2922 434.9988 466.2194 474.3347 488.1969 519.4202 553.9338 576.0161 598.6657 617.7481 646.1373 697.2520 704.6812 722.5060 752.7422 766.3006 773.9904 792.8070 833.6710 855.7443 885.7390 896.2149 906.2617 907.7812 930.1659 932.0007 950.2094 976.6391 978.2163 979.1821 989.4575 997.6900 1005.3071 1010.0210 1027.2782 1036.7029 1074.6548 1083.5639 1110.4542 1114.0447 1147.0416 1170.2814 1174.9812 1181.1289 1188.0993 1197.0080 1205.6190 1260.2781 1266.5042 1302.0882 1310.5652 1328.8445 1372.4556 1375.3036 1382.5899 1386.7054 1399.0179 1439.3418 1440.8314 1459.8544 1461.9494 1463.0279 1470.0313 1477.7124 1481.7666 1488.3029 1538.0508 1579.4403 1592.2353 1611.2884 1614.5423 1650.8953 2981.2172 2982.8696 3005.5826 3066.0182 3076.5941 3077.4181 3082.4149 3091.6242 3095.0071 3109.7622 3122.4377 3122.9975 3135.0749 3137.5696 3146.4267 3151.1122 3161.0889 3166.0690 3.9990 5.7855 3.9409 4.2634 4.7154 3.6243 2.6440 4.2044 4.5138 1.2109 1.2184 2.2345 2.9176 3.2675 3.5000 5.4838 2.6589 2.8407 3.4923 3.5413 6.7171 2.9964 3.8296 4.2705 3.2174 3.8558 4.2243 6.3347 4.9796 5.7212 1.9558 2.7647 3.1312 2.9229 1.6030 3.0041 3.5040 1.2560 2.0296 1.5135 1.7347 1.9870 1.5343 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