Gaussian 09 GINC-KIMIK2069 CBGUSER 000226958 EM64L-G09RevD.01 8-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 222.1772999999999 0 1 AuxInfo=1/0/N:11,12,18,7,8,5,6,16,17,14,3,4,13,15,10,9,2,1/E:(1,2)(4,5)(6,7)(11,12)/CRV:8.3,9.3,10.3,13.3,14.3,15.3,16.3,18.1/rA:43O1NCCCCCCC3C3CCC3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s3;s4;s5;s6;s1s2;s9;s7;s8;s10;s10;s13;s14;s15s16;s15;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s11;s11;s11;s12;s12;s12;s13;s14;s16;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-30553.inp" -scrdir="/scratch/" chk=000226958.chk nprocshared=4 mem=3800MB #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 000226958 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 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 10 10 11 11 11 12 12 12 13 13 14 14 15 15 16 16 17 18 18 18 9 3 4 9 5 19 20 6 21 22 7 23 24 8 25 26 11 27 28 12 29 30 10 13 14 31 32 33 34 35 36 15 37 16 38 17 18 17 39 40 41 42 43 1.2305 1.4698 1.4368 1.4084 1.5251 1.0965 1.0939 1.525 1.0963 1.0967 1.5303 1.0973 1.094 1.5304 1.097 1.0976 1.5208 1.0962 1.0961 1.5207 1.0961 1.0962 1.4715 1.3863 1.3863 1.0947 1.0945 1.0946 1.0947 1.0945 1.0946 1.3949 1.0871 1.3948 1.0864 1.3948 1.4916 1.3949 1.086 1.0868 1.0953 1.0954 1.0945 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 3 3 4 2 2 2 5 5 19 2 2 2 6 6 21 3 3 3 7 7 23 4 4 4 8 8 25 5 5 5 11 11 27 6 6 6 12 12 29 1 1 2 9 9 13 7 7 7 31 31 32 8 8 8 34 34 35 10 10 15 10 10 16 13 13 17 14 14 17 15 15 16 15 15 15 41 41 42 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 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 18 18 18 4 9 9 5 19 20 19 20 20 6 21 22 21 22 22 7 23 24 23 24 24 8 25 26 25 26 26 11 27 28 27 28 28 12 29 30 29 30 30 2 10 10 13 14 14 31 32 33 32 33 33 34 35 36 35 36 36 15 37 37 16 38 38 17 18 18 17 39 39 16 40 40 41 42 43 42 43 43 116.3415 123.6073 120.0512 112.4283 108.556 109.5236 110.3697 109.5056 106.2646 112.4314 109.3658 108.7372 110.6701 108.8455 106.601 112.5946 109.394 110.3646 109.1507 109.1844 105.9276 112.5949 109.7324 109.3313 109.3529 109.3493 106.2817 111.4136 109.7655 109.8004 109.0517 109.4099 107.3054 111.4112 109.8203 109.7688 109.0914 109.3759 107.278 124.7225 116.2629 119.0094 119.4282 119.3334 121.2384 110.988 110.253 111.007 108.0964 108.3201 108.0708 110.9874 110.2496 111.0203 108.0869 108.3102 108.0805 119.3863 120.4518 120.161 119.3759 121.0588 119.5652 119.9952 120.0058 119.999 120.0039 119.9935 120.0026 120.0003 120.7206 119.279 111.2933 111.0002 110.0449 107.0116 108.6182 108.7729 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 4 4 4 9 9 9 3 3 3 9 9 9 3 3 4 4 2 2 2 19 19 19 20 20 20 2 2 2 21 21 21 22 22 22 3 3 3 23 23 23 24 24 24 4 4 4 25 25 25 26 26 26 5 5 5 27 27 27 28 28 28 6 6 6 29 29 29 30 30 30 1 1 2 2 9 9 14 14 9 9 13 13 10 10 37 37 10 10 38 38 13 13 18 18 13 13 13 17 17 17 14 14 39 39 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 15 15 16 16 16 16 3 3 3 3 3 3 4 4 4 4 4 4 9 9 9 9 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 10 10 10 10 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 18 18 17 17 17 17 5 19 20 5 19 20 6 21 22 6 21 22 1 10 1 10 7 23 24 7 23 24 7 23 24 8 25 26 8 25 26 8 25 26 11 27 28 11 27 28 11 27 28 12 29 30 12 29 30 12 29 30 31 32 33 31 32 33 31 32 33 34 35 36 34 35 36 34 35 36 13 14 13 14 15 37 15 37 16 38 16 38 17 18 17 18 17 39 17 39 16 40 16 40 41 42 43 41 42 43 15 40 15 40 -90.0668 32.3288 147.9539 89.9948 -147.6096 -31.9845 -89.94 33.4188 149.4598 90.0007 -146.6404 -30.5995 179.9376 -0.9255 0.0014 179.1382 -178.8701 59.5826 -56.5852 59.7648 -61.7826 -177.9503 -56.8807 -178.428 65.4042 -178.8696 59.0846 -57.1136 58.5035 -63.5423 -179.7405 -58.3319 179.6223 63.4241 177.5362 56.6391 -61.0921 -60.7783 178.3246 60.5935 54.5882 -66.3089 175.96 177.5356 56.5532 -61.1584 -60.2042 178.8133 61.1017 55.7898 -65.1926 177.0958 60.1206 179.8671 -60.4063 -178.5655 -58.819 60.9076 -61.4783 58.2682 177.9948 60.1332 179.8652 -60.3896 -178.459 -58.7271 61.0181 -61.4014 58.3306 178.0758 89.2329 -90.7971 -89.976 89.994 179.9704 -0.3745 0.001 179.6561 -179.9809 -0.0147 -0.0115 179.9547 0.0121 -179.9455 -179.644 0.3983 0.0088 179.9573 -179.9579 -0.0095 -0.0147 -179.8738 179.943 0.0838 -153.3251 -34.2501 86.2141 26.7173 145.7923 -93.7435 0.0041 179.8653 -179.9443 -0.0831 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 235 258 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 43 43 43 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= 12561 NPrTT= 62581 LenC2= 11184 LenP2D= 35208. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 230 RedAO= T EigKep= 8.15D-04 NBF= 230 NBsUse= 230 1.00D-06 EigRej= -1.00D+00 NBFU= 230 Using GEDIIS/GDIIS optimizer. local minimum Step number 24 out of a maximum of 235 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00191 0.00312 0.00329 0.00386 0.00401 0.00452 0.00492 0.00575 0.00805 0.00897 0.01184 0.01640 0.01987 0.02140 0.02149 0.02157 0.02187 0.02189 0.02251 0.02253 0.02371 0.03565 0.03581 0.03620 0.03647 0.04108 0.04446 0.04709 0.04846 0.04875 0.04880 0.04984 0.05283 0.05491 0.05549 0.05550 0.05615 0.05654 0.07177 0.07263 0.08210 0.08241 0.08352 0.08380 0.09669 0.09724 0.11775 0.12160 0.12214 0.12255 0.13042 0.13156 0.15697 0.15810 0.15959 0.15991 0.16000 0.16000 0.16000 0.16002 0.16004 0.16011 0.16020 0.16054 0.16163 0.20412 0.21381 0.21905 0.21966 0.22011 0.22168 0.22470 0.22789 0.23352 0.23638 0.24345 0.24853 0.25118 0.27520 0.29320 0.29523 0.29757 0.30047 0.30286 0.30809 0.33189 0.33200 0.33864 0.33960 0.33996 0.34046 0.34103 0.34107 0.34116 0.34119 0.34191 0.34200 0.34208 0.34239 0.34271 0.34275 0.34283 0.34287 0.34296 0.34303 0.34307 0.34495 0.34730 0.35178 0.35206 0.35256 0.35290 0.36036 0.37311 0.41804 0.42608 0.43919 0.46397 0.46718 0.47571 0.48250 0.49869 0.86270 RFO step: Lambda=-5.28762504D-09. 1 2 0.00074025 0.00000032 0.00000032 0.00000020 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 2.41428 2.79901 2.80725 2.63660 2.92356 2.09882 2.08379 2.92375 2.09113 2.08582 2.92176 2.09439 2.09299 2.91977 2.09703 2.08956 2.91752 2.09615 2.09619 2.91768 2.09536 2.09751 2.85585 2.67795 2.68068 2.09043 2.08864 2.09043 2.09103 2.08916 2.09000 2.68008 2.07210 2.66359 2.06850 2.67899 2.87216 2.67309 2.07056 2.07287 2.08589 2.08770 2.09294 2.03384 2.18567 2.03596 1.99854 1.88687 1.89947 1.89539 1.91547 1.86322 1.97449 1.88683 1.88186 1.92378 1.90276 1.89207 1.95199 1.91976 1.91461 1.90544 1.91371 1.85583 1.95596 1.91883 1.89047 1.90805 1.91515 1.87351 1.96586 1.90871 1.90751 1.91233 1.91114 1.85498 1.96502 1.90414 1.91301 1.90978 1.91120 1.85759 2.10878 2.08617 2.08820 2.14994 2.04816 2.08029 1.93761 1.94501 1.93740 1.88136 1.87808 1.88163 1.93837 1.94570 1.93467 1.88180 1.87864 1.88199 2.11972 2.08717 2.07569 2.09383 2.07454 2.11458 2.06607 2.10474 2.11234 2.09946 2.09196 2.09167 2.10659 2.08489 2.09159 1.94534 1.94560 1.94106 1.88375 1.87315 1.87140 -1.33530 0.77984 2.79733 2.06643 -2.10161 -0.08413 -1.47306 0.66246 2.70463 1.43123 -2.71644 -0.67427 2.85776 -0.29185 -0.02341 3.11016 3.08906 0.96865 -1.06678 0.97861 -1.14180 3.10596 -1.05220 3.11057 1.07514 3.11503 0.98927 -1.05294 1.00026 -1.12550 3.11548 -1.07457 3.08285 1.04064 3.13967 1.00891 -1.01511 -1.01486 3.13756 1.11354 1.01181 -1.11895 3.14022 3.13111 1.00739 -1.02026 -1.02016 3.13931 1.11166 1.03018 -1.09354 -3.12119 1.04772 -3.13806 -1.04047 -3.10674 -1.00934 1.08826 -1.07863 1.01877 3.11637 1.04430 -3.13994 -1.04328 -3.11838 -1.01943 1.07723 -1.08854 1.01040 3.10706 2.30485 -0.73059 -0.82883 2.41891 -3.05219 0.05198 -0.01861 3.08557 3.07107 -0.04776 0.03122 -3.08760 -0.00373 -3.13683 -3.10814 0.04195 -0.02170 3.13493 3.09659 -0.02996 0.01365 3.13939 -3.13647 -0.01073 -2.76505 -0.65892 1.42858 0.38526 2.49139 -1.70429 -0.00106 -3.12673 3.12549 -0.00018 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 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 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 0.00000 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 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-0.00002 -0.00005 -0.00003 -0.00004 0.00035 0.00034 0.00036 0.00031 0.00031 0.00032 0.00033 0.00033 0.00034 0.00013 0.00012 0.00014 0.00012 0.00011 0.00013 0.00012 0.00011 0.00013 0.00016 0.00016 0.00015 0.00015 0.00015 0.00014 0.00014 0.00015 0.00014 0.00005 0.00005 0.00005 0.00005 0.00005 0.00005 0.00005 0.00005 0.00005 -0.00023 -0.00028 -0.00022 -0.00026 -0.00002 0.00002 0.00003 0.00007 -0.00005 0.00001 -0.00009 -0.00003 0.00004 0.00002 0.00000 -0.00002 0.00007 0.00004 0.00001 -0.00002 -0.00006 -0.00002 -0.00004 0.00000 0.00011 0.00011 0.00010 0.00009 0.00009 0.00008 0.00000 -0.00004 0.00003 -0.00001 -0.00001 0.00002 0.00004 -0.00002 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00004 0.00000 -0.00002 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00003 -0.00002 0.00002 0.00004 -0.00002 -0.00004 -0.00004 0.00005 0.00002 0.00002 -0.00002 -0.00004 0.00001 0.00001 0.00003 -0.00007 0.00000 0.00005 0.00001 -0.00001 0.00003 -0.00002 0.00001 0.00001 -0.00001 0.00001 0.00000 0.00001 -0.00002 0.00001 0.00001 0.00000 -0.00001 0.00002 -0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00003 -0.00002 -0.00001 -0.00008 0.00006 0.00001 0.00001 0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00003 0.00002 -0.00001 0.00002 -0.00001 -0.00001 0.00001 0.00001 0.00000 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00039 0.00034 0.00033 0.00055 0.00050 0.00049 0.00051 0.00052 0.00052 0.00036 0.00037 0.00037 -0.00009 -0.00012 0.00007 0.00004 0.00039 0.00043 0.00036 0.00043 0.00046 0.00040 0.00040 0.00044 0.00037 -0.00014 -0.00012 -0.00013 -0.00014 -0.00012 -0.00013 -0.00018 -0.00016 -0.00017 0.00054 0.00053 0.00055 0.00050 0.00049 0.00051 0.00053 0.00052 0.00054 0.00010 0.00009 0.00011 0.00010 0.00008 0.00010 0.00010 0.00008 0.00010 0.00029 0.00029 0.00029 0.00028 0.00028 0.00028 0.00027 0.00028 0.00027 0.00011 0.00011 0.00011 0.00011 0.00012 0.00011 0.00011 0.00012 0.00011 0.00013 0.00016 0.00016 0.00019 0.00006 0.00009 0.00003 0.00007 -0.00009 -0.00004 -0.00005 0.00000 0.00002 0.00001 -0.00002 -0.00003 0.00003 0.00001 -0.00002 -0.00004 -0.00004 -0.00001 -0.00003 0.00000 0.00009 0.00010 0.00009 0.00007 0.00009 0.00008 0.00001 -0.00001 0.00004 0.00001 2.41428 2.79903 2.80729 2.63658 2.92356 2.09882 2.08378 2.92376 2.09113 2.08582 2.92176 2.09439 2.09298 2.91977 2.09702 2.08956 2.91750 2.09615 2.09620 2.91767 2.09536 2.09751 2.85589 2.67795 2.68067 2.09043 2.08864 2.09044 2.09103 2.08916 2.09000 2.68008 2.07209 2.66360 2.06850 2.67900 2.87215 2.67308 2.07056 2.07287 2.08589 2.08770 2.09294 2.03381 2.18565 2.03598 1.99857 1.88684 1.89943 1.89535 1.91552 1.86324 1.97451 1.88682 1.88181 1.92379 1.90277 1.89210 1.95192 1.91975 1.91466 1.90545 1.91370 1.85586 1.95594 1.91884 1.89048 1.90804 1.91517 1.87350 1.96587 1.90869 1.90752 1.91234 1.91114 1.85497 1.96503 1.90413 1.91300 1.90979 1.91120 1.85758 2.10881 2.08616 2.08819 2.14986 2.04822 2.08030 1.93763 1.94501 1.93741 1.88136 1.87807 1.88162 1.93838 1.94570 1.93467 1.88180 1.87863 1.88198 2.11973 2.08715 2.07572 2.09382 2.07456 2.11457 2.06606 2.10475 2.11235 2.09946 2.09197 2.09166 2.10660 2.08489 2.09159 1.94535 1.94560 1.94105 1.88376 1.87315 1.87139 -1.33491 0.78019 2.79766 2.06698 -2.10111 -0.08364 -1.47255 0.66298 2.70515 1.43159 -2.71607 -0.67390 2.85767 -0.29197 -0.02334 3.11020 3.08945 0.96907 -1.06642 0.97904 -1.14134 3.10636 -1.05180 3.11101 1.07552 3.11489 0.98914 -1.05307 1.00012 -1.12562 3.11535 -1.07476 3.08268 1.04047 3.14021 1.00944 -1.01456 -1.01437 3.13805 1.11405 1.01234 -1.11843 3.14076 3.13121 1.00748 -1.02016 -1.02006 3.13940 1.11176 1.03027 -1.09346 -3.12109 1.04801 -3.13777 -1.04018 -3.10647 -1.00906 1.08853 -1.07836 1.01905 3.11664 1.04441 -3.13983 -1.04317 -3.11826 -1.01932 1.07734 -1.08843 1.01052 3.10718 2.30498 -0.73043 -0.82867 2.41910 -3.05214 0.05207 -0.01858 3.08563 3.07098 -0.04780 0.03117 -3.08761 -0.00371 -3.13682 -3.10816 0.04191 -0.02167 3.13494 3.09657 -0.03000 0.01362 3.13938 -3.13649 -0.01073 -2.76497 -0.65882 1.42867 0.38533 2.49148 -1.70422 -0.00105 -3.12675 3.12553 -0.00017 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000013 0.000003 0.003735 0.000740 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.535876e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 10 10 11 11 11 12 12 12 13 13 14 14 15 15 16 16 17 18 18 18 9 3 4 9 5 19 20 6 21 22 7 23 24 8 25 26 11 27 28 12 29 30 10 13 14 31 32 33 34 35 36 15 37 16 38 17 18 17 39 40 41 42 43 1.2776 1.4812 1.4855 1.3952 1.5471 1.1106 1.1027 1.5472 1.1066 1.1038 1.5461 1.1083 1.1076 1.5451 1.1097 1.1057 1.5439 1.1092 1.1093 1.544 1.1088 1.11 1.5113 1.4171 1.4186 1.1062 1.1053 1.1062 1.1065 1.1055 1.106 1.4182 1.0965 1.4095 1.0946 1.4177 1.5199 1.4145 1.0957 1.0969 1.1038 1.1048 1.1075 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 3 3 4 2 2 2 5 5 19 2 2 2 6 6 21 3 3 3 7 7 23 4 4 4 8 8 25 5 5 5 11 11 27 6 6 6 12 12 29 1 1 2 9 9 13 7 7 7 31 31 32 8 8 8 34 34 35 10 10 15 10 10 16 13 13 17 14 14 17 15 15 16 15 15 15 41 41 42 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 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 18 18 18 4 9 9 5 19 20 19 20 20 6 21 22 21 22 22 7 23 24 23 24 24 8 25 26 25 26 26 11 27 28 27 28 28 12 29 30 29 30 30 2 10 10 13 14 14 31 32 33 32 33 33 34 35 36 35 36 36 15 37 37 16 38 38 17 18 18 17 39 39 16 40 40 41 42 43 42 43 43 116.5307 125.2298 116.6519 114.5076 108.1096 108.8314 108.5978 109.7485 106.7545 113.1297 108.1075 107.8225 110.2245 109.0204 108.4079 111.8409 109.9939 109.6994 109.1739 109.6478 106.3311 112.0683 109.9407 108.316 109.3235 109.7302 107.3441 112.6355 109.3611 109.2925 109.5683 109.5005 106.2824 112.5871 109.0989 109.6075 109.4221 109.5035 106.432 120.8245 119.5289 119.645 123.1823 117.351 119.1917 111.0171 111.4409 111.0048 107.7941 107.6062 107.8094 111.0607 111.4805 110.8483 107.8192 107.6379 107.8298 121.4513 119.5863 118.9285 119.9677 118.8625 121.1566 118.3773 120.5925 121.0283 120.2901 119.8604 119.8438 120.6989 119.4554 119.8395 111.4599 111.4747 111.2147 107.9311 107.3237 107.2231 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 4 4 4 9 9 9 3 3 3 9 9 9 3 3 4 4 2 2 2 19 19 19 20 20 20 2 2 2 21 21 21 22 22 22 3 3 3 23 23 23 24 24 24 4 4 4 25 25 25 26 26 26 5 5 5 27 27 27 28 28 28 6 6 6 29 29 29 30 30 30 1 1 2 2 9 9 14 14 9 9 13 13 10 10 37 37 10 10 38 38 13 13 18 18 13 13 13 17 17 17 14 14 39 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 15 15 16 16 16 3 3 3 3 3 3 4 4 4 4 4 4 9 9 9 9 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 10 10 10 10 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 18 18 17 17 17 5 19 20 5 19 20 6 21 22 6 21 22 1 10 1 10 7 23 24 7 23 24 7 23 24 8 25 26 8 25 26 8 25 26 11 27 28 11 27 28 11 27 28 12 29 30 12 29 30 12 29 30 31 32 33 31 32 33 31 32 33 34 35 36 34 35 36 34 35 36 13 14 13 14 15 37 15 37 16 38 16 38 17 18 17 18 17 39 17 39 16 40 16 40 41 42 43 41 42 43 15 40 15 -76.5069 44.6818 160.2751 118.3978 -120.4135 -4.8202 -84.4001 37.956 154.9637 82.0035 -155.6403 -38.6326 163.7377 -16.7218 -1.3415 178.1991 176.9901 55.4994 -61.1221 56.0703 -65.4203 177.9582 -60.2868 178.2226 61.6011 178.4782 56.6809 -60.3288 57.3107 -64.4867 178.5036 -61.5686 176.6341 59.6244 179.8901 57.8062 -58.1614 -58.1474 179.7687 63.8011 57.9726 -64.1113 179.9211 179.3992 57.7194 -58.4567 -58.4507 179.8694 63.6934 59.0248 -62.6551 -178.8311 60.0299 -179.7978 -59.6144 -178.0033 -57.831 62.3524 -61.8009 58.3714 178.5548 59.834 -179.9054 -59.7756 -178.6697 -58.4092 61.7207 -62.3688 57.8917 178.0216 132.0582 -41.86 -47.4884 138.5935 -174.8778 2.9782 -1.066 176.7899 175.9591 -2.7364 1.7888 -176.9067 -0.2134 -179.727 -178.0832 2.4033 -1.2435 179.6183 177.4215 -1.7167 0.7823 179.8738 -179.7063 -0.6148 -158.4259 -37.7533 81.8517 22.0736 142.7462 -97.6488 -0.0607 -179.1487 179.0776 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 222.1772999999999 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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 H 1S|2S|20 H 1S|2S|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|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S 1.13245 0.85922 0.97043 0.84983 1.26760 1.09252 1.04321 0.40368 0.29389 0.32037 1.15918 0.83108 0.82079 0.67849 0.98747 1.00789 1.09295 0.10007 0.12531 0.29099 1.17428 0.81413 0.73300 0.64460 0.94179 0.83980 0.87331 0.18983 0.07657 0.12999 1.17423 0.81419 0.73352 0.62926 0.79247 0.95009 0.93122 0.02556 0.18734 0.17158 1.17426 0.81418 0.72793 0.59462 0.91336 0.87985 0.88783 0.13834 0.05468 0.14399 1.17427 0.81420 0.72843 0.58900 0.86748 0.92112 0.88892 0.03729 0.18510 0.13734 1.17425 0.81428 0.72532 0.59208 0.90965 0.87845 0.89004 0.15897 0.08171 0.13645 1.17425 0.81428 0.72529 0.59269 0.86363 0.91276 0.90091 0.05912 0.16790 0.14542 1.17442 0.81385 0.78842 0.26232 0.90370 0.82939 0.80114 0.14237 0.10468 0.15246 1.17426 0.81377 0.76161 0.35797 0.92433 0.82608 0.89979 -0.11187 0.08785 -0.09827 1.17422 0.81434 0.72666 0.67171 0.91359 0.90129 0.90845 0.20855 0.18183 0.19806 1.17422 0.81433 0.72666 0.67154 0.90545 0.91453 0.90317 0.19031 0.21281 0.18850 1.17431 0.81389 0.74926 0.55165 0.92292 0.81947 0.90869 0.09686 0.26095 0.28250 1.17432 0.81400 0.75018 0.53863 0.93697 0.81647 0.89206 0.14845 0.21130 0.14253 1.17437 0.81397 0.76047 0.34150 0.92033 0.79443 0.88713 -0.16751 0.11965 -0.11859 1.17438 0.81410 0.75682 0.49705 0.92382 0.79777 0.90224 -0.04296 0.21676 0.17373 1.17435 0.81403 0.75135 0.54322 0.93832 0.81047 0.88915 0.20114 0.19476 0.11129 1.17415 0.81429 0.72561 0.71687 0.90801 0.92638 0.92205 0.19097 0.22190 0.21834 0.51934 0.26341 0.51824 0.23849 0.52027 0.26960 0.51384 0.23736 0.51836 0.28422 0.52013 0.25540 0.51925 0.29358 0.51623 0.25231 0.51867 0.27417 0.51925 0.28235 0.51843 0.27277 0.51966 0.28509 0.51543 0.27082 0.51582 0.26347 0.51531 0.27113 0.51571 0.27413 0.51604 0.26511 0.51508 0.26595 0.51988 0.21743 0.51961 0.22760 0.52110 0.24666 0.52065 0.23912 0.51400 0.25966 0.51364 0.25614 0.51242 0.25382 -0.5498 3.7388 -2.0101 4.2803 -99.7197 -116.5975 -110.1893 3.2447 -1.0309 7.1537 9.1158 -7.7620 -1.3538 3.2447 -1.0309 7.1537 -55.1996 -12.2020 -1.7474 -6.0025 -12.2517 5.3191 -18.2272 -10.7355 -20.5050 -3.6578 -5570.3936 -2439.5960 -613.5274 112.7595 90.1311 65.2656 9.5875 37.3125 9.4370 -1371.1211 -1050.9473 -501.0277 6.6763 26.4048 47.5350 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 222.1772999999999 AuxInfo=1/0/N:11,12,18,7,8,5,6,16,17,14,3,4,13,15,10,9,2,1/E:(1,2)(4,5)(6,7)(11,12)/CRV:8.3,9.3,10.3,13.3,14.3,15.3,16.3,18.1/rA:43O1NCCCCCCC3C3CCC3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s3;s4;s5;s6;s1s2;s9;s7;s8;s10;s10;s13;s14;s15s16;s15;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s11;s11;s11;s12;s12;s12;s13;s14;s16;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.325003 0.000000 3.694724 1.481171 0.000000 2.726153 1.485533 2.523162 0.000000 4.770418 2.547238 1.547083 3.261821 0.000000 3.250403 2.531059 3.316927 1.547182 4.352337 0.000000 6.148866 3.902383 2.561985 4.612617 1.546130 5.451568 0.000000 4.398172 3.895916 4.660949 2.564628 5.431835 1.545076 6.493090 0.000000 1.277584 1.395227 2.554361 2.452127 3.657643 3.237202 4.967468 4.613917 0.000000 2.412321 2.513247 3.021268 3.855497 4.008681 4.609784 5.068359 6.059967 1.511252 0.000000 7.322951 5.116750 3.944782 5.678298 2.571281 6.658291 1.543885 7.526612 6.180647 6.266378 0.000000 5.389807 5.100276 5.749068 3.945993 6.670976 2.569750 7.573438 1.543969 5.689638 7.053981 8.688842 0.000000 3.593724 3.129803 3.193820 4.549206 3.676683 5.558370 4.568126 6.979193 2.576103 1.417109 5.550959 8.098074 0.000000 2.921633 3.672878 4.176895 4.888252 5.319709 5.321557 6.247567 6.770555 2.503212 1.418556 7.517027 7.544647 2.445696 0.000000 4.778913 4.515180 4.410284 5.954725 4.792989 6.893502 5.392983 8.347630 3.875240 2.473241 6.261539 9.404308 1.418240 2.849219 0.000000 4.277982 4.890730 5.150454 6.202751 6.134667 6.684866 6.864115 8.156925 3.807620 2.448783 8.050833 8.912541 2.814102 1.409511 2.461347 0.000000 5.038794 5.227903 5.244829 6.648712 5.914176 7.362705 6.493333 8.852358 4.339287 2.831694 7.497692 9.750509 2.435638 2.449265 1.417662 1.414537 0.000000 6.087467 5.537107 5.208522 6.942609 5.169734 8.021568 5.512619 9.431947 5.127056 3.863699 6.047847 10.574704 2.552547 4.369080 1.519881 3.858668 2.557560 0.000000 4.230668 2.109524 1.110648 2.661868 2.173245 2.968386 2.759402 4.235350 3.248813 3.855203 4.205362 5.135552 4.202755 4.821961 5.354456 5.834439 6.059421 6.178572 0.000000 3.886203 2.112863 1.102692 3.423525 2.182259 4.080894 2.807966 5.532907 2.645286 2.542312 4.243302 6.501085 2.600317 3.546445 3.615869 4.326980 4.353554 4.468495 1.776390 0.000000 3.756636 2.110250 2.621028 1.106580 2.858543 2.191352 4.126512 2.797091 3.328564 4.591833 5.002236 4.243682 5.023972 5.754658 6.422424 6.996486 7.278685 7.221379 2.669293 3.686912 0.000000 2.414782 2.104479 3.399815 1.103769 3.997779 2.173752 5.459281 2.811336 2.571119 4.037042 6.400500 4.238691 4.764342 5.025227 6.165083 6.356448 6.835851 7.167307 3.716866 4.206933 1.792824 0.000000 4.975903 2.786547 2.189597 2.971178 1.108302 4.110707 2.178177 4.921295 4.050166 4.715014 2.797067 6.241440 4.520920 6.055736 5.729148 6.995401 6.856743 6.111117 2.545635 3.099402 2.237236 3.649233 0.000000 4.733606 2.823417 2.185257 3.706757 1.107564 4.998883 2.183755 6.101413 3.624530 3.748060 2.802824 7.426516 3.111657 5.121712 4.161375 5.813352 5.418240 4.376285 3.092451 2.528427 3.419585 4.198047 1.773515 0.000000 3.936506 2.772158 3.054916 2.190045 4.156448 1.109699 4.988964 2.180228 3.638485 4.800915 6.281657 2.800554 5.672268 5.478637 6.937707 6.759352 7.393944 8.024574 2.371295 3.752242 2.561447 3.094083 4.025510 4.976240 0.000000 2.708004 2.773077 3.755584 2.166033 4.995570 1.105745 6.131789 2.182534 2.983555 4.303483 7.424632 2.809853 5.458461 4.756709 6.720851 6.142878 6.993931 7.986652 3.530531 4.290844 3.089505 2.483005 4.923182 5.522189 1.784850 0.000000 6.278479 4.189595 2.784466 5.166041 2.181296 5.945747 1.109236 7.143732 5.025736 4.809931 2.182004 8.153387 4.190569 5.853718 4.780151 6.278780 5.808536 4.836366 3.071837 2.574746 4.877808 6.006682 3.093654 2.541059 5.434834 6.473488 0.000000 6.457682 4.160334 2.786236 4.660588 2.180422 5.216233 1.109256 6.160790 5.336395 5.593511 2.181144 7.086121 5.319503 6.683999 6.192653 7.385572 7.168769 6.448996 2.520348 3.137777 4.129811 5.630059 2.531256 3.096709 4.576980 5.965838 1.775051 0.000000 4.239714 4.178101 5.190741 2.782984 5.891906 2.176660 7.108193 1.108815 4.699255 6.202009 8.065537 2.179876 7.138487 6.905375 8.519802 8.310353 9.023242 9.613310 4.968275 6.060509 3.103910 2.574393 5.335047 6.402213 3.092711 2.526463 7.770220 6.910848 0.000000 5.109007 4.175733 4.710194 2.797275 5.197461 2.184090 6.150540 1.109953 5.137880 6.555879 7.025965 2.181775 7.300753 7.422026 8.690047 8.776933 9.336519 9.641912 4.229738 5.694660 2.572018 3.158363 4.515514 5.933093 2.537606 3.098489 6.930967 5.758728 1.777007 0.000000 7.499725 5.280224 4.273694 5.557345 2.839037 6.539534 2.198251 7.202009 6.460679 6.776478 1.106207 8.395279 6.176542 8.089224 7.032821 8.755690 8.289819 6.893291 4.440175 4.811158 4.715629 6.231388 2.611900 3.165586 6.228255 7.413377 3.108353 2.545487 7.705839 6.570548 0.000000 8.273275 6.044536 4.759540 6.631368 3.535193 7.490880 2.202883 8.354445 7.095810 7.084949 1.105259 9.419888 6.337185 8.256528 6.902779 8.692839 8.084768 6.581090 4.883025 4.931266 5.960106 7.415519 3.813930 3.818902 6.997215 8.258344 2.526955 2.529323 8.970715 7.825352 1.786775 0.000000 7.340730 5.299575 4.270208 5.985632 2.835592 7.135368 2.198096 8.060334 6.201128 6.138626 1.106208 9.316430 5.226384 7.411573 5.817489 7.837396 7.137457 5.402521 4.775765 4.461138 5.381795 6.570243 3.157618 2.614689 6.885205 7.827197 2.549923 3.107738 8.485151 7.621194 1.785401 1.786950 0.000000 5.865437 5.265607 5.644886 4.276248 6.584924 2.836790 7.286635 2.199117 5.967752 7.222586 8.440048 1.106525 8.219848 7.697125 9.480415 9.009929 9.817125 10.620917 4.857557 6.343965 4.480030 4.808387 6.222178 7.451692 2.614009 3.175205 7.829682 6.666767 3.107477 2.550492 8.188184 9.067736 9.163889 0.000000 6.281497 6.033730 6.696912 4.762621 7.492056 3.534339 8.387042 2.203665 6.650266 8.058967 9.398966 1.105536 9.077423 8.579841 10.410050 9.960806 10.791908 11.552602 6.088133 7.509324 4.926234 4.932972 6.946347 8.242896 3.816964 3.824692 9.044111 7.875441 2.528952 2.527505 9.000657 10.127501 10.042300 1.787542 0.000000 5.123963 5.268593 6.055432 4.265888 7.148256 2.832842 8.115687 2.196016 5.594806 6.904523 9.326606 1.105982 8.077527 7.202589 9.326678 8.558942 9.522388 10.596885 5.518372 6.679091 4.804223 4.442282 6.841403 7.831536 3.162186 2.621734 8.586798 7.689701 2.540992 3.106766 9.126798 10.077226 9.896382 1.785837 1.787223 0.000000 3.878219 2.939877 2.877690 4.255324 2.925134 5.470161 3.895614 6.793713 2.803527 2.178284 4.700435 8.039376 1.096507 3.438791 2.172142 3.910120 3.427331 2.744789 3.973944 2.560603 4.513088 4.478543 3.708673 2.157803 5.602923 5.574263 3.687040 4.761352 6.943518 6.962253 5.259270 5.564768 4.300056 8.172891 8.960447 8.157703 0.000000 2.682025 3.884847 4.585971 4.862809 5.887249 5.020629 6.876039 6.394204 2.669533 2.170143 8.218212 7.006149 3.431835 1.094605 3.943119 2.186633 3.447838 5.462831 5.058323 4.098170 5.846616 4.944846 6.512117 5.823324 5.236213 4.269639 6.567751 7.182757 6.498037 7.172258 8.712381 8.973472 8.207500 7.200578 8.030626 6.531632 4.334629 0.000000 4.969351 5.808399 6.100639 7.051466 7.165909 7.376103 7.853612 8.822338 4.675702 3.441440 9.076961 9.444982 3.909767 2.173739 3.450704 1.095695 2.178081 4.734161 6.691170 5.264132 7.906596 7.183883 8.022428 6.891257 7.437527 6.720885 7.230260 8.314488 8.969481 9.520405 9.797734 9.679831 8.889406 9.532898 10.495293 8.986028 5.005673 2.521564 0.000000 6.104270 6.308292 6.242504 7.738963 6.830790 8.443313 7.274692 9.940087 5.435639 3.928592 8.195949 10.813331 3.431582 3.440651 2.177698 2.179041 1.096914 2.762447 7.037431 5.303830 8.346752 7.926402 7.808635 6.296307 8.440467 8.061527 6.497758 7.972247 10.117285 10.421762 9.052544 8.697382 7.776350 10.854177 11.862675 10.565168 4.335075 4.353367 2.505589 0.000000 6.846443 6.530190 6.265128 7.939796 6.273281 8.988283 6.580577 10.411820 5.986257 4.634540 7.070410 11.527227 3.446294 4.884134 2.180819 4.094577 2.695230 1.103808 7.220044 5.480656 8.270593 8.109031 7.210944 5.470950 9.010652 8.876080 5.855478 7.507369 10.559221 10.669631 7.935890 7.544268 6.383609 11.588636 12.516124 11.488903 3.771075 5.958142 4.787290 2.468306 0.000000 6.108807 5.497353 5.253092 6.795294 4.965131 8.026553 5.419855 9.345441 5.186457 4.134740 5.749708 10.595977 2.750372 4.879112 2.181731 4.587114 3.401513 1.104763 6.294248 4.711970 6.973823 6.927140 5.784275 4.015895 8.121100 8.079558 4.919237 6.443750 9.450569 9.481070 6.495075 6.371773 4.972264 10.710889 11.517500 10.684621 2.558788 5.945356 5.526407 3.711148 1.785991 0.000000 6.618366 5.721967 5.105509 7.139288 4.957115 8.162999 4.990218 9.586529 5.529637 4.325745 5.473492 10.692261 3.030121 4.882273 2.180583 4.404335 3.147323 1.107537 5.977382 4.308847 7.315331 7.515373 5.966066 4.277781 8.023154 8.218954 4.182432 5.900238 9.882567 9.718818 6.419703 5.857500 4.876763 10.630130 11.680852 10.783149 3.092022 5.962919 5.258704 3.293301 1.781314 1.780932 0.000000 0.4459308 0.2380634 0.1652219 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= 222 222 223 223 223 MxSgAt= 43 MxSgA2= 43. 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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= 12561 NPrTT= 62581 LenC2= 11115 LenP2D= 34769. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 230 RedAO= T EigKep= 8.59D-04 NBF= 230 NBsUse= 230 1.00D-06 EigRej= -1.00D+00 NBFU= 230 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= 222 223 223 223 223 MxSgAt= 43 MxSgA2= 43. 1 Closed 1 0 1 -753.179781306546 -753.206314543279 -0.026533236733 -753.462525016325 -0.256210473047 -752.248004375915 1.214520640410 -753.538365406287 -1.290361030372 -753.644706394186 -0.106340987899 -753.651007564343 -0.006301170157 -753.651878655226 -0.000871090883 -753.651961466949 -0.000082811723 -753.651969731451 -0.000008264502 -753.651999277370 -0.000029545919 -753.651999257613 0.000000019757 -753.651999556888 -0.000000299275 -753.651999678502 -0.000000121614 -753.651999715476 -0.000000036974 -753.651999716300 -0.000000000823 -753.651999716407 -0.000000000107 -753.651999716412 -0.000000000005 -753.651999716 18 7.508569666530e+02 -4.403888502107e+03 1.573466324684e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=359206071. IVT= 180096 IEndB= 180096 NGot= 498073600 MDV= 145030610 LenX= 145030610 LenY= 144977269 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= 26565 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -2.16304875e-01 1.47094829e+00 -7.90832898e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.035303980 -0.039385297 0.038579330 -0.024433270 -0.012450727 -0.003080115 -0.006683286 -0.006361843 0.000940756 0.013014954 -0.004797300 0.011869955 0.002067659 0.005786571 -0.001884471 0.004382820 -0.000853073 0.000333260 0.001112128 -0.002870653 0.002661796 -0.003854164 -0.000717827 -0.002230669 -0.000400461 0.040195091 -0.023890556 0.010541264 0.015797344 -0.006277969 -0.001941695 0.005124654 -0.001702360 0.005755008 -0.000197613 0.000172049 -0.004953135 0.003539178 0.005191902 0.000285633 -0.008950192 -0.016050982 -0.011104246 0.001627413 0.009006619 -0.001729920 -0.005966205 -0.009898237 -0.005175846 -0.003472577 -0.009041452 -0.006427648 -0.000231912 0.005874307 0.005836914 0.002790374 -0.002755396 -0.005395106 -0.002705763 -0.004585986 0.001812729 0.007311162 0.000008959 0.000432476 -0.003900051 0.005585141 0.005372456 0.003219976 0.005238192 -0.005951014 -0.005079040 0.002565303 -0.000228662 0.003825113 -0.007588309 -0.002474765 -0.005760993 0.000770560 -0.003646027 -0.003784250 -0.006237408 0.005825596 0.002534178 -0.005462084 -0.000630050 -0.001935105 0.007716997 0.001692027 0.008027806 0.002265408 0.003523808 0.003464057 0.005431510 -0.003520360 0.006644064 -0.002273674 -0.005511576 -0.002048434 0.004152083 0.000401209 0.002002296 -0.007210872 0.007928797 -0.000764852 0.000515380 -0.001129404 -0.006817796 -0.001303558 0.001113434 0.002212517 0.005577110 0.005912474 -0.001967108 -0.001972770 -0.001186632 -0.003379683 -0.005805618 -0.006783412 0.000296320 -0.000373753 -0.005879854 -0.000408544 -0.001792329 0.000543236 0.002388066 0.006042946 -0.003818068 0.008020657 0.000919006 0.040195091 0.009047330 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -753.669975853079 -753.669985368006 -0.000009514927 -753.669985318954 0.000000049052 -753.669985400577 -0.000000081623 -753.669985407775 -0.000000007199 -753.669985409695 -0.000000001920 -753.669985409918 -0.000000000223 -753.669985409945 -0.000000000026 -753.669985410 8 7.496338006554e+02 -4.351238362961e+03 1.547908550306e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=359206071. IVT= 180096 IEndB= 180096 NGot= 498073600 MDV= 145030610 LenX= 145030610 LenY= 144977269 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= 26565 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 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 -18.718631 -14.024764 -9.987567 -9.934316 -9.921953 -9.919137 -9.916192 -9.906876 -9.906339 -9.905787 -9.903101 -9.901188 -9.900467 -9.896032 -9.889527 -9.888782 -9.885882 -9.878547 -0.932301 -0.844245 -0.780701 -0.726466 -0.713505 -0.702868 -0.684212 -0.663314 -0.644511 -0.621555 -0.586504 -0.583317 -0.552735 -0.532554 -0.527491 -0.516156 -0.480662 -0.465785 -0.439631 -0.433125 -0.418997 -0.411008 -0.404906 -0.400129 -0.383317 -0.377157 -0.375746 -0.370848 -0.363084 -0.357004 -0.353699 -0.344447 -0.343436 -0.338451 -0.328490 -0.316482 -0.312244 -0.306289 -0.304155 -0.302176 -0.299258 -0.297337 -0.291399 -0.287419 -0.284724 -0.274969 -0.227354 -0.219809 -0.197591 -0.185919 -0.057444 -0.037153 0.005742 0.067818 0.076058 0.080499 0.090447 0.091928 0.095811 0.098433 0.102635 0.105628 0.123829 0.127526 0.135999 0.139454 0.140101 0.146277 0.150065 0.152535 0.156712 0.159132 0.160696 0.167151 0.169003 0.174235 0.177593 0.181250 0.183301 0.183662 0.191196 0.196430 0.202248 0.208754 0.215319 0.217569 0.224263 0.230231 0.232833 0.241716 0.243793 0.248605 0.257923 0.264260 0.268187 0.274150 0.278438 0.280641 0.291048 0.293416 0.300510 0.306333 0.310609 0.316799 0.320344 0.325210 0.337224 0.338440 0.342880 0.357379 0.363316 0.368304 0.374398 0.380380 0.385277 0.394713 0.401517 0.408550 0.414659 0.418972 0.421499 0.430039 0.434510 0.441461 0.449952 0.468580 0.476095 0.478649 0.481331 0.486424 0.494345 0.511399 0.523826 0.535768 0.552089 0.565775 0.584877 0.599020 0.611849 0.627497 0.647676 0.662165 0.691657 0.710880 0.723083 0.728418 0.770857 0.793544 0.826787 0.853579 0.865140 0.867731 0.883239 0.888622 0.912875 0.923425 0.945324 0.949304 0.953446 0.970704 0.977854 0.986929 1.000323 1.014129 1.030080 1.033390 1.043528 1.063161 1.074182 1.077202 1.083632 1.087255 1.094474 1.104467 1.125670 1.130112 1.145848 1.164572 1.178031 1.182068 1.192777 1.204113 1.219922 1.227171 1.249709 1.270149 1.280419 1.317364 1.365297 1.412818 1.483103 1.526929 1.553759 1.734166 22.313406 22.484420 22.511559 22.525454 22.553906 22.580590 22.606935 22.616043 22.628410 22.639805 22.651161 22.665919 22.674468 22.682591 22.706898 22.795263 31.527004 41.587161 29.117568 22.046452 15.956439 15.957986 15.957954 15.956283 15.953570 15.953306 15.955529 15.955287 15.954491 15.959074 15.957559 15.956097 15.959008 15.957681 15.957713 15.957713 2.389598 2.069627 1.496367 1.368897 1.414984 1.516833 1.581150 1.463013 1.517555 1.487656 1.583904 1.435261 1.478081 1.366124 1.338498 1.281091 1.434042 1.168974 1.178118 1.165203 1.199651 0.946768 1.274165 1.120212 1.252495 1.028482 0.987291 1.128693 1.266667 1.090312 1.177323 1.194681 1.753823 1.173078 1.392946 1.211247 1.149216 1.402492 1.170158 1.350574 1.386740 1.305712 1.277199 1.157645 1.325752 1.083633 1.291342 1.232009 1.993821 2.288088 1.634409 1.399989 1.985847 1.033172 1.032255 1.379625 1.080227 1.243142 1.141886 1.290995 1.399460 1.083197 1.216913 1.175570 1.079303 1.147338 1.147014 1.218915 1.285733 1.078352 1.210582 1.173370 1.156222 1.063009 1.257161 1.043212 1.171293 0.985018 1.012806 1.266595 1.239932 1.200851 1.215523 1.325446 1.156790 1.376605 1.315832 1.271619 1.510638 1.439094 1.416618 1.386030 1.481862 1.704027 1.527848 1.265034 1.225424 1.342616 1.610658 1.585585 1.485748 1.477169 1.695549 1.413051 1.386381 1.636536 1.525480 1.359796 1.698508 1.662756 1.671571 1.466512 1.915991 1.842495 1.800257 1.844144 1.633825 2.133020 1.889663 2.263803 2.055447 2.117165 2.232261 2.278128 2.219594 2.224800 2.410224 2.511188 2.147002 1.962286 2.287598 2.089723 1.811255 1.751368 1.852428 2.585265 2.000580 2.038743 2.191873 3.053477 2.468424 1.989382 1.967097 2.306994 2.210568 2.425758 2.525271 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-0.55398 0.02145 0.00495 -0.16230 0.10506 0.01127 0.04047 0.00809 -0.06078 -0.00428 0.01204 0.01370 0.06104 0.00341 0.00125 0.01704 -0.10605 -0.00656 0.00311 -0.00898 -0.01621 -0.00031 -0.00183 0.02613 -0.00383 0.00408 1 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 N 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 H 1S 2S 20 H 1S 2S 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 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 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 H 1S|2S|20 H 1S|2S|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|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S 1.13252 0.85919 0.96958 0.87475 1.22191 1.11272 1.04052 0.37843 0.31104 0.37925 1.15923 0.83104 0.82034 0.71390 0.98230 0.97543 1.10746 0.14229 0.06465 0.33078 1.17431 0.81417 0.73088 0.66240 0.94150 0.82312 0.87046 0.19210 0.06084 0.12651 1.17432 0.81418 0.73323 0.64636 0.76558 0.95369 0.91343 0.03120 0.17937 0.15848 1.17431 0.81422 0.72677 0.60581 0.91271 0.86231 0.88023 0.18216 0.04555 0.13595 1.17430 0.81424 0.72606 0.60662 0.85471 0.92799 0.87531 0.03739 0.20741 0.12777 1.17430 0.81431 0.72378 0.60897 0.91199 0.85861 0.88159 0.17436 0.05293 0.13673 1.17430 0.81430 0.72361 0.61142 0.85263 0.91117 0.88738 0.05687 0.17416 0.13643 1.17451 0.81396 0.78581 0.28592 0.89459 0.83357 0.76636 0.09877 0.06595 0.18527 1.17436 0.81387 0.75458 0.44005 0.89530 0.88898 0.81843 -0.08931 -0.06606 0.09524 1.17426 0.81436 0.72472 0.68677 0.91545 0.88445 0.90051 0.22666 0.16769 0.19870 1.17426 0.81436 0.72491 0.68606 0.89530 0.91420 0.88976 0.18831 0.22863 0.18182 1.17436 0.81388 0.74868 0.57713 0.91329 0.88161 0.82379 0.05668 0.23808 0.25655 1.17440 0.81400 0.75321 0.57232 0.93395 0.87434 0.79959 0.11762 0.15549 0.19842 1.17443 0.81402 0.75740 0.38544 0.90594 0.86330 0.80127 -0.17166 -0.05186 0.07997 1.17441 0.81413 0.75558 0.51880 0.91382 0.88444 0.80769 -0.03418 0.16398 0.21610 1.17441 0.81406 0.75302 0.55762 0.93268 0.86910 0.80477 0.19881 0.10768 0.19315 1.17420 0.81432 0.72332 0.73271 0.90048 0.90950 0.92067 0.19852 0.21382 0.22799 0.51410 0.27198 0.51366 0.24005 0.51644 0.29071 0.50947 0.24267 0.51406 0.29018 0.51466 0.28841 0.51417 0.30522 0.51108 0.24610 0.51362 0.28726 0.51362 0.29181 0.51338 0.28231 0.51430 0.29837 0.51071 0.27713 0.51108 0.26966 0.51072 0.27738 0.51107 0.28112 0.51138 0.27274 0.51054 0.27159 0.51732 0.24505 0.51252 0.22347 0.51595 0.25645 0.51618 0.25076 0.51045 0.26305 0.50964 0.26142 0.50731 0.26004 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 O N C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H -0.279913 -0.127425 -0.396297 -0.369842 -0.340015 -0.351786 -0.337557 -0.342261 0.095296 0.274575 -0.693572 -0.697620 -0.484057 -0.393326 0.441755 -0.214771 -0.405311 -0.815520 0.213922 0.246288 0.192847 0.247857 0.195768 0.196922 0.180614 0.242820 0.199120 0.194570 0.204306 0.187329 0.212161 0.219260 0.211896 0.207810 0.215883 0.217873 0.237637 0.264015 0.227604 0.233063 0.226502 0.228938 0.232644 0.00000 -5.12365926e-01 1.56042684e+00 -5.63814527e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.3023 3.9662 -1.4331 4.4137 -99.8449 -113.8538 -112.7490 4.7870 0.0978 6.6916 8.9710 -5.0379 -3.9331 4.7870 0.0978 6.6916 -60.6732 0.7301 12.6534 -21.4307 -7.1006 4.0725 -6.5992 -1.1143 -23.5504 -6.3382 -5525.8363 -3021.4823 -442.7052 -88.9956 66.7064 -90.8211 -52.9137 2.7998 -120.0224 -1448.6453 -1047.8583 -570.9627 -5.6840 35.5406 -41.6072 0 -753.6699854 7.118E-9 5.225E-6 6.6697004,-3.7455653,-2.9241351,3.5590062,0.0727321,4.9750627 C01 [X(C16H25N1O1)] -0.5123659 1.5604268 -0.5638145 @ -0.000002381 0.000001400 -0.000000110 -0.000016397 -0.000014077 -0.000005452 -0.000004862 0.000007263 0.000005668 0.000009084 0.000005879 0.000003664 0.000000698 -0.000007672 0.000008023 0.000001577 0.000003588 0.000000699 -0.000004249 0.000003354 -0.000002448 0.000002050 0.000002963 0.000000301 0.000017200 0.000017013 0.000012736 -0.000009187 -0.000022530 -0.000019542 -0.000000047 -0.000003938 -0.000005186 0.000001038 0.000005458 0.000004040 0.000004882 0.000002067 0.000003143 0.000006502 0.000009143 0.000003395 -0.000001688 0.000000818 -0.000001745 0.000000864 -0.000003619 -0.000000643 0.000002854 -0.000005753 -0.000002930 -0.000000692 -0.000003410 -0.000003473 0.000002870 0.000001277 0.000001817 -0.000000125 -0.000003862 0.000000026 -0.000002591 0.000002070 0.000000905 -0.000001379 -0.000000404 0.000000389 -0.000001534 0.000001712 0.000000911 0.000000228 0.000005489 -0.000005366 0.000001448 0.000000565 0.000002321 0.000001596 0.000002485 0.000001795 -0.000002066 -0.000001759 -0.000000703 -0.000001388 -0.000000889 -0.000001862 -0.000000889 0.000003303 0.000003328 -0.000001193 0.000004529 0.000004017 -0.000003879 0.000000912 -0.000000640 -0.000005015 -0.000001849 -0.000001079 -0.000003952 -0.000000367 -0.000000020 0.000001559 0.000003157 0.000003908 0.000000806 0.000004219 0.000004605 0.000002554 0.000004017 0.000003062 -0.000000731 -0.000003187 -0.000002520 0.000001754 -0.000002104 -0.000000436 0.000002881 -0.000002321 -0.000001742 0.000002182 -0.000004187 -0.000003947 0.000000128 -0.000003901 -0.000002566 -0.000000599 -0.000002565 -0.000003038 0.000000087 -0.000004287 -0.000003306 222.1772999999999 AuxInfo=1/0/N:11,12,18,7,8,5,6,16,17,14,3,4,13,15,10,9,2,1/E:(1,2)(4,5)(6,7)(11,12)/CRV:8.3,9.3,10.3,13.3,14.3,15.3,16.3,18.1/rA:43O1NCCCCCCC3C3CCC3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s3;s4;s5;s6;s1s2;s9;s7;s8;s10;s10;s13;s14;s15s16;s15;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s11;s11;s11;s12;s12;s12;s13;s14;s16;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2069 CBGUSER 000226958 EM64L-G09RevD.01 8-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 123 C1[X(C16H25NO)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 222.1772999999999 0 1 AuxInfo=1/0/N:11,12,18,7,8,5,6,16,17,14,3,4,13,15,10,9,2,1/E:(1,2)(4,5)(6,7)(11,12)/CRV:8.3,9.3,10.3,13.3,14.3,15.3,16.3,18.1/rA:43O1NCCCCCCC3C3CCC3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s3;s4;s5;s6;s1s2;s9;s7;s8;s10;s10;s13;s14;s15s16;s15;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s11;s11;s11;s12;s12;s12;s13;s14;s16;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-31755.inp" -scrdir="/scratch/" chk=000226958-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 000226958 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 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000379 0.000064 0.097615 0.026403 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.304161e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1300.0259981775 230 532 230 68 68 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 43 43 43 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 222.1772999999999 AuxInfo=1/0/N:11,12,18,7,8,5,6,16,17,14,3,4,13,15,10,9,2,1/E:(1,2)(4,5)(6,7)(11,12)/CRV:8.3,9.3,10.3,13.3,14.3,15.3,16.3,18.1/rA:43O1NCCCCCCC3C3CCC3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s3;s4;s5;s6;s1s2;s9;s7;s8;s10;s10;s13;s14;s15s16;s15;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s11;s11;s11;s12;s12;s12;s13;s14;s16;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.325003 0.000000 3.694724 1.481171 0.000000 2.726154 1.485533 2.523162 0.000000 4.770418 2.547239 1.547084 3.261821 0.000000 3.250403 2.531059 3.316926 1.547182 4.352337 0.000000 6.148866 3.902383 2.561986 4.612617 1.546130 5.451567 0.000000 4.398173 3.895915 4.660948 2.564628 5.431835 1.545076 6.493090 0.000000 1.277584 1.395227 2.554361 2.452127 3.657643 3.237202 4.967468 4.613917 0.000000 2.412321 2.513247 3.021267 3.855498 4.008681 4.609784 5.068359 6.059967 1.511251 0.000000 7.322951 5.116750 3.944782 5.678298 2.571281 6.658290 1.543884 7.526611 6.180647 6.266377 0.000000 5.389807 5.100276 5.749068 3.945992 6.670977 2.569751 7.573438 1.543969 5.689638 7.053982 8.688842 0.000000 3.593724 3.129803 3.193820 4.549207 3.676683 5.558370 4.568126 6.979194 2.576104 1.417110 5.550959 8.098074 0.000000 2.921633 3.672878 4.176896 4.888253 5.319710 5.321557 6.247567 6.770556 2.503213 1.418557 7.517028 7.544647 2.445697 0.000000 4.778912 4.515180 4.410284 5.954725 4.792989 6.893502 5.392983 8.347629 3.875240 2.473241 6.261539 9.404307 1.418239 2.849219 0.000000 4.277982 4.890730 5.150454 6.202752 6.134667 6.684865 6.864116 8.156925 3.807620 2.448784 8.050834 8.912541 2.814103 1.409510 2.461347 0.000000 5.038794 5.227904 5.244830 6.648712 5.914177 7.362705 6.493333 8.852358 4.339287 2.831694 7.497693 9.750509 2.435639 2.449265 1.417662 1.414537 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2.541059 5.434835 6.473488 0.000000 6.457682 4.160335 2.786236 4.660588 2.180423 5.216232 1.109257 6.160789 5.336395 5.593511 2.181144 7.086120 5.319504 6.684000 6.192654 7.385573 7.168770 6.448996 2.520348 3.137778 4.129811 5.630060 2.531256 3.096709 4.576980 5.965838 1.775052 0.000000 4.239715 4.178101 5.190741 2.782984 5.891906 2.176661 7.108193 1.108815 4.699256 6.202009 8.065537 2.179876 7.138488 6.905376 8.519802 8.310353 9.023243 9.613310 4.968276 6.060509 3.103911 2.574393 5.335047 6.402214 3.092711 2.526464 7.770220 6.910848 0.000000 5.109007 4.175733 4.710194 2.797275 5.197462 2.184091 6.150541 1.109952 5.137880 6.555879 7.025965 2.181775 7.300753 7.422027 8.690047 8.776933 9.336519 9.641912 4.229739 5.694661 2.572019 3.158362 4.515514 5.933093 2.537606 3.098489 6.930968 5.758728 1.777006 0.000000 7.499725 5.280224 4.273695 5.557346 2.839037 6.539534 2.198251 7.202009 6.460680 6.776478 1.106207 8.395280 6.176542 8.089225 7.032821 8.755691 8.289819 6.893291 4.440175 4.811159 4.715629 6.231389 2.611901 3.165586 6.228255 7.413378 3.108353 2.545487 7.705839 6.570549 0.000000 8.273275 6.044536 4.759540 6.631368 3.535193 7.490880 2.202883 8.354444 7.095810 7.084949 1.105259 9.419888 6.337184 8.256529 6.902779 8.692839 8.084768 6.581089 4.883024 4.931266 5.960105 7.415519 3.813930 3.818902 6.997215 8.258345 2.526954 2.529324 8.970715 7.825352 1.786775 0.000000 7.340730 5.299575 4.270209 5.985632 2.835593 7.135367 2.198096 8.060334 6.201128 6.138626 1.106208 9.316430 5.226384 7.411573 5.817489 7.837396 7.137457 5.402520 4.775766 4.461139 5.381795 6.570244 3.157618 2.614689 6.885205 7.827198 2.549923 3.107739 8.485151 7.621194 1.785402 1.786950 0.000000 5.865437 5.265607 5.644886 4.276248 6.584924 2.836791 7.286635 2.199117 5.967753 7.222586 8.440048 1.106525 8.219849 7.697126 9.480415 9.009929 9.817125 10.620917 4.857558 6.343965 4.480030 4.808386 6.222178 7.451693 2.614009 3.175205 7.829683 6.666767 3.107477 2.550492 8.188185 9.067736 9.163889 0.000000 6.281497 6.033730 6.696912 4.762621 7.492056 3.534339 8.387042 2.203665 6.650267 8.058967 9.398966 1.105536 9.077424 8.579842 10.410050 9.960806 10.791909 11.552602 6.088134 7.509325 4.926235 4.932972 6.946347 8.242896 3.816964 3.824692 9.044111 7.875441 2.528952 2.527505 9.000657 10.127501 10.042300 1.787541 0.000000 5.123963 5.268593 6.055431 4.265888 7.148256 2.832843 8.115687 2.196016 5.594806 6.904523 9.326605 1.105981 8.077527 7.202590 9.326678 8.558941 9.522389 10.596885 5.518372 6.679091 4.804223 4.442281 6.841403 7.831536 3.162186 2.621734 8.586798 7.689700 2.540992 3.106766 9.126798 10.077226 9.896382 1.785837 1.787223 0.000000 3.878220 2.939878 2.877690 4.255324 2.925134 5.470161 3.895614 6.793713 2.803527 2.178285 4.700434 8.039377 1.096507 3.438792 2.172142 3.910121 3.427332 2.744788 3.973944 2.560603 4.513088 4.478544 3.708673 2.157803 5.602924 5.574264 3.687040 4.761353 6.943519 6.962254 5.259270 5.564768 4.300056 8.172892 8.960447 8.157703 0.000000 2.682024 3.884846 4.585970 4.862808 5.887249 5.020628 6.876039 6.394203 2.669532 2.170143 8.218212 7.006149 3.431836 1.094604 3.943119 2.186632 3.447838 5.462830 5.058323 4.098169 5.846615 4.944846 6.512117 5.823323 5.236212 4.269639 6.567751 7.182756 6.498037 7.172258 8.712381 8.973472 8.207500 7.200578 8.030626 6.531631 4.334629 0.000000 4.969351 5.808399 6.100639 7.051466 7.165910 7.376102 7.853613 8.822337 4.675702 3.441440 9.076961 9.444982 3.909768 2.173738 3.450704 1.095695 2.178082 4.734162 6.691170 5.264132 7.906596 7.183883 8.022428 6.891257 7.437527 6.720885 7.230260 8.314488 8.969482 9.520405 9.797734 9.679832 8.889407 9.532898 10.495293 8.986027 5.005674 2.521564 0.000000 6.104270 6.308292 6.242504 7.738964 6.830791 8.443313 7.274692 9.940086 5.435639 3.928592 8.195949 10.813332 3.431582 3.440651 2.177697 2.179042 1.096913 2.762448 7.037431 5.303829 8.346751 7.926403 7.808635 6.296307 8.440467 8.061527 6.497758 7.972247 10.117285 10.421762 9.052544 8.697381 7.776350 10.854177 11.862676 10.565168 4.335075 4.353367 2.505590 0.000000 6.846442 6.530189 6.265128 7.939796 6.273281 8.988282 6.580577 10.411819 5.986256 4.634539 7.070409 11.527226 3.446293 4.884134 2.180819 4.094576 2.695230 1.103808 7.220043 5.480656 8.270592 8.109031 7.210944 5.470950 9.010651 8.876080 5.855478 7.507370 10.559221 10.669631 7.935889 7.544267 6.383608 11.588636 12.516123 11.488902 3.771074 5.958141 4.787290 2.468306 0.000000 6.108807 5.497353 5.253093 6.795295 4.965131 8.026553 5.419856 9.345441 5.186457 4.134740 5.749709 10.595977 2.750371 4.879112 2.181732 4.587114 3.401513 1.104763 6.294248 4.711970 6.973823 6.927141 5.784276 4.015895 8.121100 8.079558 4.919237 6.443751 9.450570 9.481070 6.495075 6.371773 4.972265 10.710890 11.517500 10.684621 2.558788 5.945356 5.526407 3.711148 1.785991 0.000000 6.618366 5.721968 5.105510 7.139288 4.957115 8.162999 4.990218 9.586529 5.529637 4.325745 5.473492 10.692262 3.030121 4.882273 2.180583 4.404336 3.147323 1.107536 5.977382 4.308847 7.315331 7.515374 5.966067 4.277781 8.023154 8.218955 4.182432 5.900238 9.882568 9.718819 6.419703 5.857500 4.876764 10.630130 11.680852 10.783150 3.092021 5.962919 5.258705 3.293301 1.781314 1.780932 0.000000 C16H25NO C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 222.1772999999999 AuxInfo=1/0/N:11,12,18,7,8,5,6,16,17,14,3,4,13,15,10,9,2,1/E:(1,2)(4,5)(6,7)(11,12)/CRV:8.3,9.3,10.3,13.3,14.3,15.3,16.3,18.1/rA:43O1NCCCCCCC3C3CCC3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s3;s4;s5;s6;s1s2;s9;s7;s8;s10;s10;s13;s14;s15s16;s15;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s11;s11;s11;s12;s12;s12;s13;s14;s16;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4459308 0.2380634 0.1652219 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= 12561 NPrTT= 62581 LenC2= 11115 LenP2D= 34769. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 230 RedAO= T EigKep= 8.59D-04 NBF= 230 NBsUse= 230 1.00D-06 EigRej= -1.00D+00 NBFU= 230 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= 222 223 223 223 223 MxSgAt= 43 MxSgA2= 43. 1 Closed 1 0 1 -753.226551691034 -753.178130877533 0.048420813500 -753.449209542973 -0.271078665440 -752.531213048710 0.917996494263 -753.600595023605 -1.069381974895 -753.660369314004 -0.059774290399 -753.669463205337 -0.009093891333 -753.669823430245 -0.000360224908 -753.669962021935 -0.000138591690 -753.669976704664 -0.000014682729 -753.669987596601 -0.000010891938 -753.669987200950 0.000000395651 -753.669987817836 -0.000000616886 -753.669987888860 -0.000000071024 -753.669987923244 -0.000000034385 -753.669987923837 -0.000000000593 -753.669987923943 -0.000000000106 -753.669987923950 -0.000000000007 -753.669987924 18 7.496338009907e+02 -4.351238422891e+03 1.547908635799e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=359206459. IVT= 180484 IEndB= 180484 NGot= 402653184 MDV= 49609806 LenX= 49609806 LenY= 49556465 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= 26565 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= 43. Will process 44 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111111 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= 402652520 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=359038467. 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= 26565 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 132 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 129 vectors produced by pass 0 Test12= 1.10D-14 1.00D-09 XBig12= 3.09D+02 8.83D+00. AX will form 129 AO Fock derivatives at one time. 129 vectors produced by pass 1 Test12= 1.10D-14 1.00D-09 XBig12= 1.27D+02 2.02D+00. 129 vectors produced by pass 2 Test12= 1.10D-14 1.00D-09 XBig12= 2.13D-01 4.16D-02. 129 vectors produced by pass 3 Test12= 1.10D-14 1.00D-09 XBig12= 4.04D-05 4.89D-04. 59 vectors produced by pass 4 Test12= 1.10D-14 1.00D-09 XBig12= 4.73D-09 9.79D-06. 3 vectors produced by pass 5 Test12= 1.10D-14 1.00D-09 XBig12= 1.17D-12 1.03D-07. 1 vectors produced by pass 6 Test12= 1.10D-14 1.00D-09 XBig12= 5.76D-16 1.47D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 579 with 132 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 184.65 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 230.276 0.651 195.151 7.913 -11.960 128.515 356.351 7.040 348.018 25.059 -23.341 226.145 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3200.200S Mon Jan 8 15:43:00 2018 -18.71862 -14.02478 -9.98757 -9.93432 -9.92196 -9.91913 -9.91618 -9.90686 -9.90633 -9.90578 -9.90309 -9.90119 -9.90047 -9.89603 -9.88953 -9.88878 -9.88588 -9.87855 -0.93230 -0.84425 -0.78070 -0.72646 -0.71351 -0.70287 -0.68421 -0.66331 -0.64451 -0.62155 -0.58650 -0.58332 -0.55273 -0.53255 -0.52749 -0.51616 -0.48066 -0.46578 -0.43963 -0.43313 -0.41900 -0.41101 -0.40491 -0.40013 -0.38332 -0.37716 -0.37574 -0.37085 -0.36308 -0.35700 -0.35370 -0.34445 -0.34344 -0.33845 -0.32849 -0.31648 -0.31224 -0.30628 -0.30415 -0.30217 -0.29926 -0.29733 -0.29140 -0.28742 -0.28472 -0.27497 -0.22735 -0.21981 -0.19760 -0.18592 -0.05744 -0.03715 0.00574 0.06781 0.07603 0.08050 0.09045 0.09193 0.09582 0.09842 0.10264 0.10561 0.12383 0.12751 0.13600 0.13945 0.14009 0.14627 0.15006 0.15252 0.15672 0.15913 0.16069 0.16715 0.16899 0.17423 0.17758 0.18124 0.18329 0.18365 0.19119 0.19643 0.20225 0.20875 0.21525 0.21756 0.22426 0.23023 0.23283 0.24171 0.24379 0.24860 0.25791 0.26425 0.26819 0.27415 0.27844 0.28064 0.29104 0.29345 0.30058 0.30641 0.31061 0.31680 0.32034 0.32523 0.33723 0.33842 0.34288 0.35737 0.36332 0.36830 0.37441 0.38038 0.38531 0.39474 0.40155 0.40856 0.41466 0.41895 0.42153 0.43002 0.43451 0.44146 0.44995 0.46858 0.47609 0.47865 0.48132 0.48642 0.49434 0.51142 0.52386 0.53578 0.55210 0.56578 0.58486 0.59901 0.61184 0.62749 0.64768 0.66216 0.69159 0.71091 0.72309 0.72841 0.77083 0.79351 0.82679 0.85357 0.86514 0.86773 0.88325 0.88862 0.91287 0.92344 0.94533 0.94930 0.95345 0.97074 0.97786 0.98693 1.00032 1.01413 1.03009 1.03340 1.04352 1.06315 1.07418 1.07719 1.08364 1.08725 1.09447 1.10446 1.12566 1.13012 1.14591 1.16457 1.17805 1.18207 1.19277 1.20411 1.21992 1.22717 1.24971 1.27016 1.28041 1.31736 1.36530 1.41282 1.48312 1.52689 1.55377 1.73415 22.31341 22.48441 22.51155 22.52546 22.55391 22.58058 22.60693 22.61605 22.62842 22.63980 22.65116 22.66591 22.67447 22.68259 22.70691 22.79527 31.52699 41.58717 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 O N C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H -0.279961 -0.127396 -0.396657 -0.369926 -0.339960 -0.351785 -0.337609 -0.342224 0.095476 0.274596 -0.693576 -0.697658 -0.484020 -0.393516 0.441892 -0.214729 -0.405381 -0.815556 0.213969 0.246353 0.192867 0.247869 0.195765 0.196951 0.180655 0.242807 0.199132 0.194600 0.204298 0.187321 0.212167 0.219266 0.211904 0.207821 0.215889 0.217884 0.237654 0.264086 0.227581 0.233086 0.226499 0.228933 0.232632 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 O N C C C C C C C C C C C C C C C C -0.279961 -0.127396 0.063666 0.070810 0.052756 0.071678 0.056123 0.049394 0.095476 0.274596 -0.050239 -0.056064 -0.246366 -0.129430 0.441892 0.012852 -0.172296 -0.127492 0.00000 3.71075189e-01 1.54524348e+00 6.99639487e-01 2.30275989e+02 6.51369733e-01 1.95150867e+02 7.91291934e+00 -1.19598167e+01 1.28515149e+02 -17.6064 -6.5967 -5.3140 -0.0005 -0.0004 0.0003 9.4764 22.5713 32.1481 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -17.1769 22.3726 32.1079 36.4459 43.3602 58.6845 62.5951 81.4920 100.6778 122.8124 144.1306 151.6506 181.0460 208.4777 227.6978 233.7121 234.1844 257.0063 288.8788 309.7101 337.7293 374.8245 389.6089 403.9003 432.7921 471.5690 491.4761 517.7466 584.8511 650.2948 694.1346 703.3064 724.7152 726.9178 734.8086 784.6517 790.1946 808.6903 844.2244 897.4394 901.1213 902.9062 915.3542 921.6960 928.7068 954.6379 986.7171 989.4199 997.3604 1012.0391 1021.6069 1048.3854 1069.3246 1072.6598 1084.4529 1097.2248 1108.3490 1111.1148 1115.5296 1173.1970 1181.7007 1197.0237 1211.9229 1237.5415 1252.6094 1264.6173 1265.3725 1284.6533 1285.5365 1293.4344 1305.5419 1307.9983 1340.1454 1344.8081 1359.6842 1364.6820 1376.7277 1389.6816 1393.0920 1395.6067 1403.9173 1419.8777 1446.9136 1465.1753 1467.1667 1467.7362 1470.6881 1472.7807 1474.8137 1477.3047 1478.2695 1479.6888 1482.8600 1486.7119 1489.2363 1546.1069 1595.8684 1611.5986 2960.8908 2962.3812 2966.6104 2971.4888 2973.6202 2974.0923 2975.2397 2981.4091 3001.2366 3007.3525 3010.9653 3037.2443 3046.1639 3055.0998 3068.8694 3069.9044 3073.0279 3074.3284 3075.0468 3079.8338 3085.1791 3120.9682 3129.9635 3143.3159 3165.3069 1.0211 3.6334 3.6321 3.2718 4.2641 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