Gaussian 09 GINC-KIMIK2025 CBGUSER 000182346 EM64L-G09RevD.01 17-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 280.19019999999983 0 1 AuxInfo=1/0/N:21,22,20,18,19,16,17,14,12,8,15,10,7,11,5,9,13,6,4,2,3,1/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.1/rA:40OOOO1C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCCHHHHHHHHHHHHHHHHHH/rB:;;;;s1s5;;s5;s4s5;s6;s2s10;s8s11;s3s7;s7;s9s14;s7;s13;s16;s17s18;s1;s2;s3;s8;s10;s12;s14;s15;s16;s17;s18;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-4820.inp" -scrdir="/scratch/" chk=000182346.chk nprocshared=4 mem=7GB #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 000182346 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 16 16 16 16 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 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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 1 1 2 2 3 3 4 5 5 5 6 7 7 7 8 8 9 10 10 11 12 13 14 14 15 16 16 17 17 18 18 19 20 20 20 21 21 21 22 22 22 6 20 11 21 13 22 9 6 8 9 10 13 14 16 12 23 15 11 24 12 25 17 15 26 27 18 28 19 29 19 30 31 32 33 34 35 36 37 38 39 40 1.3854 1.4536 1.3706 1.4498 1.3918 1.4501 1.2167 1.4109 1.4024 1.4919 1.3967 1.4119 1.4654 1.4055 1.3938 1.0929 1.4834 1.4052 1.0882 1.406 1.0836 1.4011 1.3421 1.1034 1.0892 1.3966 1.0914 1.3954 1.0886 1.4 1.0888 1.09 1.093 1.0986 1.096 1.0936 1.0937 1.0985 1.0933 1.0935 1.0976 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 11 13 6 6 8 1 1 5 13 13 14 5 5 12 4 4 5 6 6 11 2 2 10 8 8 11 3 3 7 7 7 15 9 9 14 7 7 18 13 13 19 16 16 19 17 17 18 1 1 1 32 32 33 2 2 2 35 35 36 3 3 3 38 38 39 1 2 3 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 20 21 22 8 9 9 5 10 10 14 16 16 12 23 23 5 15 15 11 24 24 10 12 12 11 25 25 7 17 17 15 26 26 14 27 27 18 28 28 19 29 29 19 30 30 18 31 31 32 33 34 33 34 34 35 36 37 36 37 37 38 39 40 39 40 40 115.7661 118.1596 115.1728 118.259 122.8479 118.8862 122.5572 115.4468 121.6658 120.5929 117.628 121.7344 121.7075 119.1894 119.103 122.423 122.3891 115.1731 118.2143 120.8047 120.9795 112.8995 125.4479 121.6521 118.4923 120.0345 121.4731 121.6623 116.1102 122.0316 124.4572 114.8756 120.6669 121.0888 116.2114 122.69 120.8611 119.3791 119.7517 118.9364 119.456 121.6011 120.3612 119.7822 119.8556 120.1785 119.8281 119.9932 108.708 111.442 101.9423 111.5921 111.6045 111.1496 110.3073 110.322 101.6355 112.1069 110.9997 111.0009 111.226 109.5571 101.905 111.5409 110.9676 111.2601 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 20 20 6 6 6 21 21 11 11 11 22 22 13 13 13 8 8 9 9 6 6 9 9 6 6 8 8 1 1 5 5 14 14 16 16 13 13 16 16 13 13 14 14 5 5 23 23 4 4 5 5 6 6 24 24 2 2 10 10 3 3 7 7 7 7 26 26 7 7 28 28 13 13 29 29 16 16 30 30 1 1 1 1 1 2 2 2 2 2 3 3 3 3 3 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 13 13 13 13 14 14 14 14 16 16 16 16 17 17 17 17 18 18 18 18 6 6 20 20 20 11 11 21 21 21 13 13 22 22 22 6 6 6 6 8 8 8 8 9 9 9 9 10 10 10 10 13 13 13 13 14 14 14 14 16 16 16 16 12 12 12 12 15 15 15 15 11 11 11 11 12 12 12 12 17 17 17 17 15 15 15 15 18 18 18 18 19 19 19 19 19 19 19 19 5 10 32 33 34 10 12 35 36 37 7 17 38 39 40 1 10 1 10 12 23 12 23 4 15 4 15 11 24 11 24 3 17 3 17 15 26 15 26 18 28 18 28 11 25 11 25 14 27 14 27 2 12 2 12 8 25 8 25 19 29 19 29 9 27 9 27 19 30 19 30 18 31 18 31 17 31 17 31 74.5702 -111.9319 71.1833 -52.2119 -170.85 179.3986 -0.3431 62.3559 -62.0437 -179.8477 -73.3007 111.6887 59.0251 -64.7529 177.3326 173.9628 0.863 -5.0696 -178.1694 -0.1695 179.7344 178.9021 -1.194 -65.9076 115.4623 115.0658 -63.5643 -174.2601 5.2982 -0.6988 178.8595 2.8478 177.5622 -174.7647 -0.0503 147.5753 -32.2358 -34.9118 145.277 0.2128 179.1715 -177.3707 1.5879 -0.6489 179.4769 179.4471 -0.4271 5.6394 -175.4721 -175.73 3.1586 -179.9127 -0.1599 0.5297 -179.7175 -179.4583 0.414 0.8211 -179.3065 174.5975 -4.4828 -0.3931 -179.4734 179.2857 0.4706 -0.9135 -179.7286 0.0703 179.6939 -178.8846 0.7391 0.6773 -179.433 179.7371 -0.3732 -0.5256 179.5849 179.851 -0.0385 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 196 240 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 40 40 40 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= 14196 NPrTT= 72906 LenC2= 11670 LenP2D= 36466. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 256 RedAO= T EigKep= 4.67D-04 NBF= 256 NBsUse= 256 1.00D-06 EigRej= -1.00D+00 NBFU= 256 Using GEDIIS/GDIIS optimizer. local minimum Step number 13 out of a maximum of 196 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00202 0.00452 0.00797 0.01021 0.01036 0.01100 0.01428 0.01720 0.01780 0.01954 0.01976 0.01990 0.02029 0.02040 0.02057 0.02072 0.02079 0.02081 0.02086 0.02091 0.02105 0.02112 0.02114 0.02123 0.02141 0.02172 0.02235 0.02769 0.02958 0.03824 0.04833 0.09847 0.09933 0.10057 0.10595 0.10602 0.10611 0.15302 0.15656 0.15857 0.15934 0.15994 0.15997 0.15997 0.15998 0.16000 0.16000 0.16002 0.16009 0.16024 0.16069 0.16132 0.16203 0.16228 0.17055 0.21607 0.21995 0.22017 0.22358 0.22505 0.23462 0.24149 0.24481 0.24699 0.24784 0.24944 0.25021 0.25219 0.25675 0.26006 0.29163 0.29775 0.33325 0.33380 0.33749 0.33872 0.33962 0.34119 0.34173 0.34395 0.34402 0.34411 0.34434 0.34550 0.34705 0.34708 0.34824 0.34962 0.34975 0.35021 0.35400 0.35897 0.36320 0.37529 0.38634 0.38974 0.39310 0.41530 0.41731 0.41942 0.44257 0.44989 0.45341 0.45373 0.45875 0.45957 0.46353 0.47151 0.47513 0.48822 0.51330 0.56427 0.60868 0.87149 RFO step: Lambda=-5.19195929D-08. 1 2 3 0.00214087 0.00000173 0.00000000 0.00000118 0.00000006 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 R41 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 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 2.65744 2.79749 2.64282 2.77146 2.67520 2.79080 2.41207 2.71418 2.68430 2.83257 2.65943 2.70616 2.77062 2.69567 2.66181 2.07052 2.81572 2.67476 2.06632 2.68037 2.06603 2.66630 2.59051 2.07695 2.07108 2.65894 2.07021 2.66742 2.06860 2.67840 2.06960 2.07013 2.09452 2.08411 2.07983 2.09194 2.09203 2.07783 2.09217 2.09289 2.07921 2.03218 2.05527 2.01036 2.04795 2.13802 2.09687 2.12916 2.04480 2.10349 2.08684 2.04928 2.14651 2.14155 2.07585 2.06501 2.12111 2.11261 2.04944 2.10587 2.08853 2.08841 2.01181 2.17662 2.09473 2.07239 2.08937 2.12143 2.10279 2.06159 2.11775 2.21488 2.03391 2.03428 2.10890 2.05558 2.11820 2.11972 2.07937 2.08356 2.09347 2.06962 2.12002 2.09466 2.09389 2.09450 2.09142 2.09352 2.09823 1.92663 1.91107 1.83398 1.94205 1.91857 1.92866 1.94139 1.94174 1.83346 1.91520 1.91524 1.91527 1.94291 1.92970 1.84220 1.91124 1.91600 1.92090 1.61079 -1.64514 0.99125 -1.15255 3.05893 -3.13381 -0.00014 1.07293 -1.06805 -3.13926 -1.43123 1.75894 1.04104 -1.08748 3.11895 3.01606 -0.00743 -0.15405 3.10565 0.02745 3.12625 -3.08633 0.01246 -0.60038 2.54998 2.51193 -0.62090 -3.04216 0.07035 -0.01312 3.09938 0.00493 3.09636 -3.10200 -0.01057 2.93931 -0.21919 -0.23897 2.88572 0.00269 3.10909 -3.10296 0.00344 -0.02617 3.11629 -3.12522 0.01725 -0.04198 3.06581 3.09089 -0.08450 -3.13437 0.01475 0.03631 -3.09776 -3.12884 0.01186 0.00447 -3.13801 3.10125 -0.02709 0.00867 -3.11967 3.09801 -0.00857 -0.02668 -3.13325 0.00706 3.13094 -3.09927 0.02461 0.00137 -3.13421 3.12931 -0.00627 -0.00914 3.12643 -3.13301 0.00255 -0.00002 -0.00002 -0.00003 0.00000 -0.00004 0.00000 0.00005 0.00002 -0.00003 -0.00004 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 0.00003 0.00000 0.00002 -0.00001 0.00000 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00002 0.00000 0.00000 -0.00001 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00002 0.00002 -0.00001 0.00001 0.00000 -0.00002 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00002 0.00001 -0.00003 0.00000 0.00000 0.00000 0.00000 0.00002 -0.00002 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00002 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00003 -0.00002 0.00002 0.00000 0.00003 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 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 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 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 0.00004 0.00003 0.00006 -0.00005 -0.00003 0.00004 0.00012 0.00007 -0.00002 -0.00011 0.00005 0.00003 -0.00006 0.00003 -0.00001 0.00003 -0.00009 -0.00002 0.00000 -0.00001 0.00000 0.00002 0.00004 0.00001 0.00002 -0.00001 0.00001 0.00001 0.00000 0.00003 0.00000 0.00001 -0.00005 0.00001 0.00003 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00007 -0.00009 0.00009 -0.00005 -0.00003 0.00008 0.00006 -0.00006 0.00000 0.00001 -0.00002 0.00000 0.00006 -0.00005 0.00000 -0.00007 0.00001 0.00006 -0.00002 0.00001 0.00000 0.00002 -0.00005 0.00003 -0.00003 0.00003 0.00000 0.00007 -0.00006 -0.00001 0.00009 0.00002 -0.00011 -0.00002 0.00008 -0.00006 0.00003 -0.00002 0.00000 0.00001 -0.00001 0.00000 -0.00002 0.00000 0.00001 0.00001 -0.00001 0.00000 -0.00007 0.00007 -0.00003 0.00021 0.00010 -0.00029 0.00004 0.00001 -0.00001 0.00001 -0.00004 -0.00001 0.00000 -0.00001 -0.00004 0.00006 -0.00001 0.00000 -0.00008 -0.00006 0.00218 0.00193 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-0.00034 0.00000 0.00004 0.00001 0.00004 -0.00005 -0.00004 -0.00006 0.00005 -0.00006 0.00008 0.00000 -0.00001 -0.00042 -0.00045 0.00296 0.00266 0.00305 -0.00014 0.00003 0.00011 0.00003 0.00005 -0.00083 -0.00079 0.00074 0.00065 0.00068 -0.00035 -0.00031 -0.00020 -0.00016 0.00021 0.00028 0.00007 0.00014 -0.00001 0.00004 0.00014 0.00019 0.00027 0.00020 0.00023 0.00017 0.00036 0.00031 0.00013 0.00008 0.00110 0.00108 0.00134 0.00132 0.00003 0.00023 -0.00020 0.00000 -0.00004 0.00004 -0.00011 -0.00003 0.00053 0.00062 0.00048 0.00057 0.00011 -0.00005 0.00018 0.00002 -0.00023 -0.00031 -0.00005 -0.00013 -0.00016 -0.00013 -0.00011 -0.00008 0.00047 0.00038 0.00050 0.00041 -0.00010 0.00000 -0.00030 -0.00020 0.00004 0.00009 0.00000 0.00005 0.00007 0.00002 -0.00003 -0.00008 2.65744 2.79747 2.64281 2.77145 2.67513 2.79083 2.41217 2.71428 2.68425 2.83245 2.65944 2.70617 2.77059 2.69569 2.66180 2.07055 2.81569 2.67477 2.06632 2.68041 2.06603 2.66636 2.59051 2.07694 2.07111 2.65893 2.07023 2.66740 2.06860 2.67845 2.06960 2.07013 2.09448 2.08412 2.07985 2.09195 2.09203 2.07783 2.09217 2.09289 2.07921 2.03214 2.05536 2.01046 2.04788 2.13808 2.09688 2.12916 2.04478 2.10351 2.08678 2.04928 2.14658 2.14162 2.07580 2.06500 2.12112 2.11264 2.04940 2.10590 2.08853 2.08839 2.01182 2.17666 2.09468 2.07240 2.08935 2.12143 2.10281 2.06159 2.11773 2.21497 2.03388 2.03422 2.10894 2.05557 2.11818 2.11974 2.07938 2.08354 2.09349 2.06959 2.12003 2.09465 2.09390 2.09450 2.09141 2.09353 2.09823 1.92657 1.91119 1.83391 1.94227 1.91871 1.92832 1.94139 1.94178 1.83346 1.91524 1.91519 1.91523 1.94285 1.92975 1.84214 1.91132 1.91601 1.92088 1.61037 -1.64559 0.99422 -1.14989 3.06198 -3.13395 -0.00011 1.07304 -1.06802 -3.13921 -1.43207 1.75815 1.04177 -1.08683 3.11963 3.01571 -0.00774 -0.15425 3.10549 0.02767 3.12653 -3.08626 0.01260 -0.60039 2.55002 2.51207 -0.62071 -3.04189 0.07055 -0.01289 3.09955 0.00528 3.09666 -3.10188 -0.01050 2.94041 -0.21811 -0.23763 2.88704 0.00272 3.10932 -3.10316 0.00344 -0.02621 3.11633 -3.12532 0.01722 -0.04146 3.06643 3.09137 -0.08393 -3.13426 0.01470 0.03649 -3.09774 -3.12907 0.01155 0.00442 -3.13814 3.10108 -0.02722 0.00855 -3.11975 3.09848 -0.00818 -0.02618 -3.13285 0.00695 3.13093 -3.09957 0.02441 0.00141 -3.13412 3.12932 -0.00621 -0.00907 3.12645 -3.13304 0.00247 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000053 0.000011 0.009186 0.002141 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.371454e-07 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 1 1 2 2 3 3 4 5 5 5 6 7 7 7 8 8 9 10 10 11 12 13 14 14 15 16 16 17 17 18 18 19 20 20 20 21 21 21 22 22 22 6 20 11 21 13 22 9 6 8 9 10 13 14 16 12 23 15 11 24 12 25 17 15 26 27 18 28 19 29 19 30 31 32 33 34 35 36 37 38 39 40 1.4063 1.4804 1.3985 1.4666 1.4157 1.4768 1.2764 1.4363 1.4205 1.4989 1.4073 1.432 1.4661 1.4265 1.4086 1.0957 1.49 1.4154 1.0934 1.4184 1.0933 1.4109 1.3708 1.0991 1.096 1.4071 1.0955 1.4115 1.0947 1.4173 1.0952 1.0955 1.1084 1.1029 1.1006 1.107 1.1071 1.0995 1.1071 1.1075 1.1003 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 6 11 13 6 6 8 1 1 5 13 13 14 5 5 12 4 4 5 6 6 11 2 2 10 8 8 11 3 3 7 7 7 15 9 9 14 7 7 18 13 13 19 16 16 19 17 17 18 1 1 1 32 32 33 2 2 2 35 35 36 3 3 3 38 38 39 1 2 3 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 20 21 22 8 9 9 5 10 10 14 16 16 12 23 23 5 15 15 11 24 24 10 12 12 11 25 25 7 17 17 15 26 26 14 27 27 18 28 28 19 29 29 19 30 30 18 31 31 32 33 34 33 34 34 35 36 37 36 37 37 38 39 40 39 40 40 116.4351 117.7586 115.1851 117.3388 122.4994 120.1416 121.9919 117.1586 120.5212 119.5669 117.4153 122.9862 122.7019 118.9376 118.3166 121.5306 121.0434 117.4241 120.6577 119.6641 119.6573 115.268 124.7114 120.019 118.739 119.7119 121.5491 120.4812 118.1206 121.3381 126.9033 116.5344 116.5558 120.8311 117.7759 121.3639 121.4511 119.1393 119.3792 119.9469 118.5807 121.4679 120.0152 119.9711 120.0059 119.8294 119.9498 120.2199 110.388 109.4965 105.0794 111.2716 109.9261 110.5039 111.2332 111.2535 105.0493 109.7329 109.7351 109.737 111.3207 110.5637 105.5502 109.5061 109.7788 110.0593 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 20 20 6 6 6 21 21 11 11 11 22 22 13 13 13 8 8 9 9 6 6 9 9 6 6 8 8 1 1 5 5 14 14 16 16 13 13 16 16 13 13 14 14 5 5 23 23 4 4 5 5 6 6 24 24 2 2 10 10 3 3 7 7 7 7 26 26 7 7 28 28 13 13 29 29 16 16 30 1 1 1 1 1 2 2 2 2 2 3 3 3 3 3 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 13 13 13 13 14 14 14 14 16 16 16 16 17 17 17 17 18 18 18 6 6 20 20 20 11 11 21 21 21 13 13 22 22 22 6 6 6 6 8 8 8 8 9 9 9 9 10 10 10 10 13 13 13 13 14 14 14 14 16 16 16 16 12 12 12 12 15 15 15 15 11 11 11 11 12 12 12 12 17 17 17 17 15 15 15 15 18 18 18 18 19 19 19 19 19 19 19 5 10 32 33 34 10 12 35 36 37 7 17 38 39 40 1 10 1 10 12 23 12 23 4 15 4 15 11 24 11 24 3 17 3 17 15 26 15 26 18 28 18 28 11 25 11 25 14 27 14 27 2 12 2 12 8 25 8 25 19 29 19 29 9 27 9 27 19 30 19 30 18 31 18 31 17 31 17 92.2912 -94.2597 56.7947 -66.0362 175.264 -179.5539 -0.0079 61.4743 -61.1946 -179.8665 -82.0037 100.7796 59.647 -62.3079 178.7028 172.8072 -0.4256 -8.8264 177.9407 1.573 179.1208 -176.8338 0.7141 -34.3992 146.1029 143.9227 -35.5752 -174.3027 4.0308 -0.7519 177.5816 0.2822 177.4082 -177.7318 -0.6059 168.4099 -12.5585 -13.6919 165.3397 0.154 178.1379 -177.7867 0.1972 -1.4995 178.5505 -179.0618 0.9882 -2.4056 175.6581 177.0949 -4.8414 -179.5861 0.8449 2.0802 -177.4887 -179.2695 0.6796 0.2563 -179.7946 177.6883 -1.5521 0.4966 -178.7438 177.5027 -0.4908 -1.5287 -179.5222 0.4042 179.3894 -177.5749 1.4103 0.0784 -179.5771 179.2964 -0.3591 -0.5234 179.1311 -179.5083 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 280.19019999999983 AuxInfo=1/0/N:21,22,20,18,19,16,17,14,12,8,15,10,7,11,5,9,13,6,4,2,3,1/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.1/rA:40OOOO1C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCCHHHHHHHHHHHHHHHHHH/rB:;;;;s1s5;;s5;s4s5;s6;s2s10;s8s11;s3s7;s7;s9s14;s7;s13;s16;s17s18;s1;s2;s3;s8;s10;s12;s14;s15;s16;s17;s18;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.662108 0.000000 7.614840 10.472312 0.000000 3.261487 6.408136 4.973240 0.000000 2.452262 4.167447 6.450837 2.377510 0.000000 1.385355 3.601506 7.547174 3.151389 1.410909 0.000000 6.113200 8.742836 2.448154 4.297757 4.993818 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 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 1.13226 0.85947 0.93732 0.90100 1.35392 1.03449 1.06866 0.47313 0.23941 0.28923 1.13228 0.85938 0.94412 0.88962 1.09044 1.09487 1.26712 0.27874 0.26119 0.43630 1.13227 0.85946 0.93821 0.90323 1.30343 1.14814 1.00159 0.44093 0.35926 0.19830 1.13244 0.85922 0.97121 0.85288 1.34246 0.99173 1.07373 0.43461 0.32307 0.22087 1.17423 0.81381 0.74744 0.42812 0.89549 0.91706 0.84029 -0.03740 -0.14880 0.19413 1.17442 0.81379 0.77016 0.34063 0.92349 0.78939 0.83300 -0.00190 -0.01241 0.16240 1.17429 0.81385 0.75455 0.40806 0.90968 0.79974 0.92556 -0.11134 0.20305 -0.16325 1.17436 0.81397 0.75078 0.54849 0.91671 0.92839 0.78154 0.11740 0.06916 0.23074 1.17451 0.81371 0.78853 0.36239 0.94711 0.71579 0.85256 0.09909 0.16115 0.04366 1.17429 0.81399 0.74697 0.56104 0.91082 0.92104 0.82255 0.18257 0.14640 0.23740 1.17444 0.81397 0.78051 0.29138 0.78412 0.96507 0.79953 -0.00962 -0.13131 0.16293 1.17425 0.81411 0.74235 0.52631 0.90307 0.93006 0.83249 0.07032 0.15763 0.26256 1.17441 0.81382 0.77079 0.33226 0.95039 0.82180 0.77539 0.01357 0.19487 -0.01720 1.17441 0.81387 0.75918 0.55999 0.93611 0.75329 0.91345 0.00360 0.18023 0.16163 1.17436 0.81390 0.75556 0.52390 0.92226 0.81140 0.89997 0.01443 0.23634 0.15181 1.17437 0.81397 0.75392 0.54843 0.93846 0.76810 0.91648 0.17183 0.23347 0.05512 1.17435 0.81402 0.75247 0.54154 0.92893 0.77936 0.92814 0.17615 0.24316 0.03319 1.17436 0.81411 0.75283 0.52207 0.90822 0.77415 0.94541 -0.01995 0.22904 0.15950 1.17440 0.81411 0.75760 0.51564 0.93079 0.75708 0.92878 0.08431 0.22505 0.01704 1.17434 0.81423 0.74868 0.69732 0.97991 0.93702 0.73159 0.19546 0.18328 0.08221 1.17432 0.81428 0.75175 0.68154 0.94633 0.74388 0.96175 0.20598 0.07710 0.18215 1.17434 0.81427 0.75044 0.68444 0.93591 0.81486 0.89614 0.16967 0.11746 0.16919 0.51741 0.24073 0.50878 0.20702 0.51922 0.23248 0.50538 0.20061 0.51680 0.22052 0.51768 0.23095 0.51392 0.22695 0.51847 0.24718 0.51815 0.24662 0.51974 0.26813 0.50830 0.21306 0.51652 0.25834 0.51699 0.25911 0.51681 0.25867 0.51372 0.23977 0.51809 0.23997 0.51857 0.26166 0.51473 0.24647 0.2853 -4.5884 -1.7325 4.9129 -112.3330 -121.0270 -125.5218 -4.6251 1.9806 2.0825 7.2942 -1.3997 -5.8945 -4.6251 1.9806 2.0825 23.4275 -1.8638 -21.2242 38.4226 -103.0370 -42.9296 -26.8988 -5.7987 17.0889 37.7405 -9786.0023 -1253.1620 -1410.7116 -281.7630 0.9141 -154.2460 -147.2306 -19.5240 -208.7944 -1809.5241 -1878.2075 -452.0970 32.9825 -65.1078 -2.0799 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 280.19019999999983 AuxInfo=1/0/N:21,22,20,18,19,16,17,14,12,8,15,10,7,11,5,9,13,6,4,2,3,1/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.1/rA:40OOOO1C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCCHHHHHHHHHHHHHHHHHH/rB:;;;;s1s5;;s5;s4s5;s6;s2s10;s8s11;s3s7;s7;s9s14;s7;s13;s16;s17s18;s1;s2;s3;s8;s10;s12;s14;s15;s16;s17;s18;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.773384 0.000000 7.638563 10.714887 0.000000 2.934972 6.495362 4.881680 0.000000 2.486083 4.253532 6.528372 2.424274 0.000000 1.406255 3.685094 7.621615 3.018081 1.436281 0.000000 6.630138 9.032780 2.472147 4.314467 5.092422 6.327073 0.000000 3.745732 3.748383 7.075867 3.625696 1.420470 2.440198 5.376429 0.000000 2.993503 5.751752 5.080833 1.276411 1.498931 2.573548 3.885627 2.530381 0.000000 2.400989 2.376800 8.936550 4.389361 2.469104 1.407309 7.499987 2.803799 3.856313 0.000000 3.709175 1.398520 9.321480 5.141329 2.858582 2.452618 7.680339 2.432522 4.356497 1.415420 0.000000 4.243446 2.495365 8.480426 4.838423 2.482694 2.842733 6.726316 1.408568 3.842219 2.454389 1.418392 0.000000 7.685009 10.355034 1.415655 5.128570 6.309512 7.507457 1.432040 6.666618 4.979644 8.744152 8.985680 8.040087 0.000000 5.263410 7.945187 2.874130 2.852431 3.820396 5.004633 1.466147 4.334553 2.488577 6.246277 6.559052 5.733311 2.504467 0.000000 4.317684 6.590325 4.226733 2.410583 2.554262 3.823533 2.538205 3.002739 1.490015 4.975484 5.211413 4.389634 3.795211 1.370839 0.000000 7.184321 9.031662 3.749422 5.268124 5.480734 6.733881 1.426489 5.504191 4.557764 7.752491 7.758172 6.722941 2.442695 2.542003 3.079692 0.000000 8.991443 11.479433 2.424401 6.518843 7.556723 8.781520 2.478549 7.794616 6.293774 9.975634 10.137383 9.124883 1.410945 3.807494 5.006715 2.823354 0.000000 8.564320 10.294132 4.235584 6.626034 6.873983 8.125181 2.471680 6.819184 5.960842 9.113193 9.059989 7.980399 2.820903 3.828618 4.483156 1.407051 2.447782 0.000000 9.383186 11.455144 3.721634 7.164865 7.802015 9.055271 2.860385 7.863333 6.709458 10.142534 10.173507 9.101692 2.443688 4.325466 5.286075 2.446196 1.411539 1.417350 0.000000 1.480367 5.567608 7.808250 3.039951 3.370123 2.454095 7.235540 4.633519 3.596216 3.301976 4.592220 5.147863 8.109634 5.793157 5.045910 8.010687 9.482539 9.395275 10.061290 0.000000 6.110338 1.466593 11.372612 7.500594 5.166292 4.903708 9.564154 4.299165 6.629763 3.722672 2.453019 2.892282 10.903085 8.612863 7.257384 9.417167 11.937246 10.588852 11.798042 6.916787 0.000000 7.857989 10.657619 1.476828 4.944320 6.584807 7.722256 3.244386 7.024879 5.205727 8.985021 9.286130 8.393129 2.442222 3.356507 4.524951 4.519165 3.360959 5.073384 4.603619 7.857304 11.250064 0.000000 4.646687 4.642169 6.544680 3.883476 2.173558 3.436140 4.757266 1.095672 2.724298 3.899320 3.419002 2.156083 6.029640 3.906926 2.687415 4.804111 7.075742 6.056427 7.090085 5.468052 4.947380 6.436881 0.000000 2.608928 2.573037 9.786327 5.098631 3.457429 2.167789 8.430470 3.896612 4.738328 1.093447 2.175009 3.442506 9.650998 7.150276 5.924976 8.705428 10.897836 10.064952 11.086573 3.341002 4.036499 9.868002 4.992218 0.000000 5.336522 2.795351 9.010953 5.751096 3.462176 3.935831 7.162393 2.169312 4.698730 3.454842 2.197706 1.093298 8.474390 6.322311 5.020564 7.015532 9.464523 8.174846 9.334843 6.217550 2.598776 8.862012 2.470274 4.359025 0.000000 5.181005 8.367440 2.481973 2.475361 4.126136 5.148462 2.190272 4.877803 2.642683 6.483354 6.968944 6.278958 2.687570 1.099074 2.105782 3.485490 4.089416 4.650999 4.893734 5.452266 9.149434 2.895719 4.587094 7.309587 6.961826 0.000000 4.746797 6.259383 4.936197 3.364705 2.716892 4.026412 2.831547 2.703259 2.223354 4.957841 4.946810 3.974956 4.229146 2.155054 1.095969 2.840226 5.245644 4.199606 5.236368 5.679869 6.765969 5.264123 2.217206 5.955613 4.451159 3.098376 0.000000 6.676378 8.159623 4.643820 5.138146 4.892793 6.114680 2.181034 4.789719 4.223647 7.014988 6.937778 5.909670 3.438563 2.771631 2.792308 1.095509 3.918407 2.166184 3.435052 7.650086 8.506216 5.329466 4.135031 7.967605 6.172721 3.835354 2.209380 0.000000 9.801568 12.461091 2.617844 7.224157 8.464120 9.664325 3.456910 8.757006 7.138671 10.897754 11.104850 10.106557 2.160278 4.663634 5.936172 3.917652 1.094656 3.450317 2.191783 10.184469 12.941227 3.450419 8.044134 11.804021 10.459700 4.751429 6.264310 5.012579 0.000000 9.118438 10.477488 5.330567 7.417113 7.377396 8.604579 3.460007 7.183552 6.631813 9.480737 9.321917 8.223367 3.916065 4.711486 5.157093 2.172295 3.440248 1.095187 2.181938 10.062970 10.668530 6.142210 6.412528 10.427662 8.319532 5.612986 4.672254 2.491726 4.359600 0.000000 10.451150 12.433318 4.598594 8.257824 8.865193 10.118981 3.955808 8.877182 7.797946 11.182897 11.175970 10.080196 3.436104 5.420670 6.364968 3.439381 2.176333 2.184465 1.095464 11.146838 12.722178 5.444259 8.076443 12.127819 10.259324 5.967388 6.260307 4.339222 2.529927 2.516411 0.000000 2.136165 5.145396 8.702080 3.877141 3.800101 2.728529 8.096874 4.856356 4.315676 3.135619 4.368151 5.108223 9.001194 6.643064 5.799095 8.836112 10.382565 10.236232 10.942743 1.108373 6.500401 8.626442 5.763639 2.983617 6.129682 6.344784 6.347890 8.422609 11.095980 10.875090 12.033729 0.000000 2.120748 6.073922 6.947297 2.279904 3.236198 2.779589 6.588496 4.512356 3.099384 3.847097 4.966487 5.248495 7.355895 5.128991 4.533137 7.496712 8.753817 8.869614 9.432064 1.102861 7.317057 6.887610 5.179378 4.130099 6.276744 4.670425 5.306954 7.256301 9.402006 9.616208 10.522690 1.825302 0.000000 2.061687 6.405082 8.134582 3.644916 4.274623 3.332771 7.710481 5.596952 4.333971 4.136524 5.500526 6.125623 8.504833 6.308296 5.697711 8.517740 9.857687 9.867235 10.476020 1.100601 7.804261 8.301981 6.419660 3.990705 7.209491 5.875124 6.378242 8.202215 10.511323 10.550692 11.545158 1.808673 1.810512 0.000000 6.379534 2.133621 11.201297 7.632904 5.221581 5.137769 9.227498 4.226753 6.631981 4.091297 2.778733 2.881627 10.603707 8.406049 7.054465 8.925110 11.548967 10.021164 11.288826 7.359504 1.107009 11.168002 4.745771 4.522909 2.400397 9.054391 6.419600 7.958074 12.584768 10.003601 12.166082 7.089945 7.732257 8.226779 0.000000 6.417187 2.133906 11.192789 7.459881 5.218927 5.136888 9.483017 4.229980 6.614448 4.094791 2.777094 2.878152 10.767426 8.537585 7.224045 9.397319 11.805721 10.561949 11.715661 7.077906 1.107054 10.933494 4.741694 4.543602 2.387649 9.052332 6.769499 8.551166 12.779117 10.685806 12.640743 6.623739 7.337430 8.047357 1.810689 0.000000 6.818751 2.048729 12.438157 8.442588 6.142109 5.719373 10.637514 5.362866 7.625832 4.425116 3.326228 3.963400 11.981620 9.669489 8.308982 10.480456 13.020151 11.645215 12.869734 7.571312 1.099539 12.317931 6.042875 4.498614 3.692822 10.182651 7.829452 9.552223 14.026993 11.697854 13.788057 7.055131 8.064988 8.400126 1.804573 1.804631 0.000000 7.113810 9.656373 2.143760 4.210409 5.676330 6.853932 3.045898 6.043255 4.379083 8.064054 8.300741 7.386340 2.743868 2.829355 3.780868 4.302433 3.861302 5.084811 4.908140 7.133179 10.218936 1.107127 5.449587 8.976080 7.838599 2.462782 4.518960 4.938168 4.202207 6.106300 5.842392 7.832431 6.164462 7.689495 10.168078 9.868498 11.284773 0.000000 8.839716 11.351031 2.134618 5.937647 7.391509 8.604335 3.714236 7.671901 6.079159 9.815962 10.001120 9.007784 2.752099 4.127512 5.266942 4.781643 3.249667 5.082314 4.437694 8.876815 11.834030 1.107509 6.967475 10.742204 9.368205 3.864505 5.861559 5.667041 3.161912 6.102571 5.131172 9.609824 7.904805 9.364737 11.708646 11.460866 12.915297 1.808631 0.000000 8.022792 11.117428 2.064663 5.111186 7.023271 8.033138 4.154341 7.605733 5.618697 9.330125 9.748778 8.964184 3.334191 4.051906 5.180963 5.497660 4.226566 6.079972 5.549778 7.831422 11.797066 1.100270 7.125811 10.144538 9.505729 3.334920 6.038923 6.281718 4.142484 7.162959 6.351583 8.593215 6.814120 8.191836 11.798511 11.474055 12.840798 1.805751 1.809166 0.000000 0.5195872 0.1097452 0.0962687 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= 246 246 246 246 246 MxSgAt= 40 MxSgA2= 40. 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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= 14196 NPrTT= 72906 LenC2= 11475 LenP2D= 35756. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 256 RedAO= T EigKep= 4.52D-04 NBF= 256 NBsUse= 256 1.00D-06 EigRej= -1.00D+00 NBFU= 256 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= 246 246 246 246 246 MxSgAt= 40 MxSgA2= 40. 1 Closed 1 0 1 -995.924103498054 -996.034979002074 -0.110875504021 -996.139737764657 -0.104758762582 -993.844774129198 2.294963635459 -995.987917580503 -2.143143451305 -996.230781236038 -0.242863655535 -996.240145155163 -0.009363919125 -996.242676610788 -0.002531455624 -996.242947632096 -0.000271021308 -996.242952256602 -0.000004624506 -996.243017252268 -0.000064995666 -996.243016475554 0.000000776713 -996.243017718345 -0.000001242791 -996.243017774012 -0.000000055667 -996.243017800706 -0.000000026694 -996.243017803121 -0.000000002416 -996.243017803243 -0.000000000122 -996.243017803230 0.000000000013 -996.243017803250 -0.000000000020 -996.243017803 19 9.926410058622e+02 -5.637231205945e+03 1.992373865200e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=549795334. IVT= 218310 IEndB= 218310 NGot= 939524096 MDV= 398215931 LenX= 398215931 LenY= 398149954 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= 32896 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.12252563e-01 -1.80521205e+00 -6.81612834e-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 8 8 8 8 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 -0.007392058 0.005073722 -0.009812999 0.013189785 0.001703375 -0.005244708 -0.002615015 0.009413005 0.003370131 -0.014326883 0.032191254 0.071757488 -0.000376245 -0.003699797 0.000518703 0.008284363 0.002648126 -0.005569137 0.006386696 0.001479019 0.004141528 -0.008889832 -0.004357209 0.000302324 0.006546090 -0.027051747 -0.060949387 -0.006084163 -0.005057548 0.002827579 0.000472425 0.008205098 0.001554142 0.005742817 -0.004520876 -0.001820250 -0.011074639 0.005441176 -0.000257500 -0.029006694 0.004396074 0.006129119 0.022323445 -0.002631355 -0.002448164 0.006845946 -0.002081294 -0.008369665 -0.001879839 -0.000397914 0.000980931 0.003542290 0.000707799 -0.010916206 -0.010214519 -0.003132405 -0.007600179 -0.006150890 0.010442642 0.000939399 0.009740399 0.009746582 -0.003081162 -0.004725426 0.005732269 0.012659789 -0.001947121 -0.001729178 0.000205566 0.001259468 0.001440788 -0.001115878 0.001722466 -0.006378220 -0.001101788 0.005246454 -0.002700119 0.000290844 -0.001153768 -0.002678272 -0.004365445 0.002286198 0.001826850 -0.000867705 -0.002451942 -0.000238135 0.002794327 0.000291362 0.000790351 -0.004379519 -0.003033826 -0.000501870 -0.002440729 0.007040948 0.002417946 0.007085241 0.000153720 0.000715952 0.003332777 0.000007259 0.005314902 0.007734165 -0.003058527 -0.007060004 -0.004926585 0.000649827 -0.007812580 0.004630659 0.002036323 -0.007893471 -0.001463118 0.007973406 -0.003390291 0.000717474 -0.001040338 -0.009431063 -0.000278568 0.003680035 -0.006943583 0.005036507 0.071757488 0.011280299 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -996.263909088165 -996.264023651967 -0.000114563802 -996.264021359458 0.000002292509 -996.264024449798 -0.000003090340 -996.264086451502 -0.000062001704 -996.264085838151 0.000000613350 -996.264086759949 -0.000000921798 -996.264086813065 -0.000000053116 -996.264086867055 -0.000000053990 -996.264086868292 -0.000000001236 -996.264086868348 -0.000000000056 -996.264086868343 0.000000000005 -996.264086868 12 9.914047193291e+02 -5.575554612650e+03 1.962444128579e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=549795334. IVT= 218310 IEndB= 218310 NGot= 939524096 MDV= 398215931 LenX= 398215931 LenY= 398149954 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= 32896 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.803740 -18.780846 -18.764433 -18.737750 -9.979387 -9.977518 -9.968551 -9.967211 -9.959419 -9.946704 -9.928638 -9.923416 -9.921614 -9.920718 -9.919753 -9.919162 -9.916425 -9.916284 -9.915437 -9.914928 -9.908635 -9.906325 -0.979719 -0.957081 -0.943905 -0.928045 -0.788610 -0.783352 -0.732318 -0.706297 -0.688678 -0.685907 -0.676314 -0.649756 -0.629010 -0.615796 -0.592567 -0.566010 -0.553734 -0.539514 -0.520814 -0.489888 -0.479575 -0.474076 -0.451194 -0.445891 -0.434694 -0.428476 -0.424638 -0.422184 -0.406094 -0.400350 -0.392861 -0.391539 -0.390128 -0.387796 -0.384351 -0.377654 -0.362405 -0.355954 -0.350760 -0.344426 -0.343295 -0.333562 -0.330251 -0.320955 -0.314665 -0.295906 -0.292638 -0.288870 -0.274996 -0.269415 -0.231524 -0.223392 -0.221226 -0.211110 -0.206926 -0.203135 -0.191909 -0.108442 -0.054090 -0.045337 -0.043289 -0.013250 0.031158 0.034770 0.044537 0.060808 0.082611 0.084728 0.090270 0.098770 0.103989 0.110849 0.113460 0.125955 0.127816 0.134683 0.142026 0.145366 0.148167 0.154684 0.159370 0.160800 0.165772 0.171188 0.180335 0.182635 0.186411 0.190775 0.196042 0.206166 0.211311 0.212256 0.218369 0.223171 0.230765 0.235953 0.239366 0.244372 0.254508 0.261667 0.266204 0.270820 0.271948 0.278705 0.286407 0.287394 0.292734 0.299383 0.303253 0.307950 0.310735 0.321980 0.329000 0.338122 0.343212 0.344621 0.351041 0.357197 0.363652 0.366390 0.370171 0.374970 0.382888 0.386671 0.387834 0.394399 0.402873 0.409422 0.410517 0.415938 0.422379 0.429389 0.433123 0.440934 0.442921 0.452014 0.455903 0.467493 0.475072 0.478840 0.485738 0.521061 0.530062 0.537835 0.542203 0.550145 0.570671 0.582593 0.589629 0.602958 0.606143 0.606929 0.618463 0.633003 0.645955 0.669735 0.681913 0.705368 0.722626 0.735201 0.739646 0.773285 0.785829 0.796830 0.817410 0.831938 0.847886 0.860036 0.863119 0.869601 0.882833 0.897913 0.901923 0.916258 0.919446 0.927249 0.935861 0.953275 0.977084 0.984827 1.000310 1.007044 1.018371 1.023245 1.029818 1.046653 1.069464 1.074249 1.087641 1.091801 1.100161 1.111198 1.125010 1.140434 1.153213 1.159384 1.169771 1.182251 1.191361 1.207333 1.223892 1.260434 1.267039 1.333483 1.365515 1.425873 1.452949 1.474060 1.670440 1.723012 1.742778 1.794417 22.252226 22.373197 22.494272 22.503218 22.514074 22.521818 22.544031 22.551729 22.569989 22.572715 22.613286 22.656531 22.678141 22.697326 22.706722 22.753682 22.783044 22.784000 41.541616 41.552490 41.554078 41.588028 29.116370 29.117479 29.117340 29.117213 15.955756 15.956810 15.955784 15.956300 15.958267 15.958714 15.953747 15.958493 15.954272 15.955961 15.953560 15.954411 15.955586 15.952726 15.954155 15.954170 15.953170 15.952751 2.543191 2.505367 2.486718 2.630349 1.548902 1.595486 1.595304 1.678565 1.680385 1.707397 1.674699 1.636029 1.646639 1.630507 1.606536 1.589139 1.476593 1.608166 1.625635 1.317121 1.630515 1.364714 1.396641 1.440323 1.478616 1.562165 1.385017 1.169354 1.259725 1.386175 1.311958 1.352534 1.312825 1.188708 1.333749 1.461948 1.284672 1.457560 1.339537 1.351018 1.222703 1.597786 1.456001 1.459344 1.559472 1.784074 1.808021 1.905575 1.461480 1.474769 1.635124 1.952540 1.541852 1.805222 2.090656 1.695251 2.338972 1.651716 1.567780 1.497738 1.560963 1.650906 1.778842 1.924827 1.928931 1.953037 1.223252 1.397984 1.503209 1.476718 1.610178 1.413381 1.520999 1.198974 1.346226 1.252110 1.329485 1.373787 1.357423 1.376813 1.187203 1.203065 1.763347 1.590996 1.381588 1.269179 1.564368 1.517661 1.546773 1.595026 1.596360 1.415143 1.314459 1.143081 1.348564 1.547204 1.361815 1.280479 1.649357 1.443295 1.448063 1.346612 1.338397 1.489664 1.713479 1.538925 1.742845 1.643594 1.521978 2.002238 1.745575 2.117374 1.745944 1.421229 1.697430 1.650288 1.816402 1.942465 1.640014 1.745114 1.717253 1.802295 1.901614 1.792012 1.917225 1.836017 1.912912 1.811729 1.959932 2.027913 1.744532 1.967609 2.045736 1.944773 1.955465 2.038992 1.847010 2.015410 1.903349 1.934385 2.286325 2.081972 1.950846 1.821567 2.020551 1.988223 2.230044 2.339351 2.415710 2.593832 2.442602 2.481856 3.133939 2.511539 2.174445 2.178822 2.529348 2.347309 2.562974 2.417233 2.555298 2.647956 2.519197 2.507371 2.433691 2.721836 2.609788 2.779780 2.827467 2.823836 2.672239 2.839320 2.700335 2.940917 2.757108 2.779281 2.797437 2.924921 2.865812 2.896875 2.921377 2.855285 2.888108 2.910052 2.690688 2.691529 2.727437 2.678601 2.690752 2.782147 2.733230 2.809628 2.749234 2.785060 2.734566 2.779980 2.676044 2.856015 2.752297 2.685210 2.834357 2.753048 2.762784 2.743284 2.813250 2.881798 2.959158 2.905098 5.170282 5.406678 5.380773 5.418991 57.410627 57.407043 57.406434 57.391282 57.396769 57.402978 57.392789 57.406188 57.403545 57.405334 57.402417 57.397426 57.400656 57.391046 57.398761 57.394740 57.385918 57.383004 105.842509 105.842454 105.844250 105.840719 9.914047193291D+02 PT4779.500S 2017-10-17T08:17:08.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 O O O O 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 -0.288878 -0.254048 -0.284825 -0.202221 0.175624 0.207018 0.285814 -0.331536 0.041506 -0.517073 0.368980 -0.413138 0.169912 -0.255773 -0.303941 -0.374137 -0.371305 -0.259763 -0.204815 -0.544036 -0.539086 -0.526730 0.241860 0.284206 0.248302 0.294018 0.262678 0.251362 0.259124 0.234344 0.235229 0.212130 0.278638 0.225140 0.223898 0.224514 0.246509 0.241934 0.219766 0.238798 0.00000 -9.97752 -9.96855 -9.96721 -9.95942 -9.94670 -9.92864 -9.92342 -9.92161 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6PX 6PY 6PZ 4 O 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 1.13230 0.85946 0.93915 0.90970 1.37124 1.05077 1.01255 0.47681 0.29545 0.24324 1.13234 0.85935 0.94652 0.90049 1.06982 1.10986 1.24855 0.28214 0.28709 0.42152 1.13232 0.85944 0.94006 0.91342 1.35500 1.12426 0.95073 0.47689 0.38294 0.16127 1.13253 0.85917 0.97249 0.87798 1.33177 1.00143 1.03259 0.45436 0.32117 0.26647 1.17432 0.81381 0.74759 0.48174 0.89834 0.89194 0.82701 -0.06719 -0.15138 0.16188 1.17448 0.81382 0.76918 0.37030 0.93597 0.77536 0.80364 0.01148 -0.01656 0.15809 1.17434 0.81385 0.75363 0.44268 0.90615 0.80056 0.90483 -0.12711 0.19045 -0.18800 1.17439 0.81395 0.75138 0.57451 0.92993 0.90274 0.77409 0.11527 0.09611 0.21524 1.17458 0.81375 0.78526 0.37649 0.92730 0.74028 0.81166 0.06157 0.15868 0.06637 1.17431 0.81401 0.74628 0.56913 0.92716 0.90015 0.81567 0.16764 0.16143 0.22687 1.17449 0.81397 0.77947 0.31515 0.77729 0.93284 0.81220 -0.02260 -0.08589 0.14221 1.17429 0.81410 0.74224 0.54565 0.90165 0.91057 0.83277 0.04606 0.16609 0.26887 1.17447 0.81384 0.76918 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0.26508 0.51262 0.23860 0.51260 0.25288 0.51281 0.26796 0.51306 0.24547 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 O O O O 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 -0.290658 -0.257677 -0.296324 -0.249951 0.221938 0.204246 0.328598 -0.347615 0.084056 -0.502637 0.360850 -0.402284 0.179276 -0.258856 -0.319014 -0.372725 -0.365882 -0.256500 -0.208831 -0.519852 -0.535736 -0.522155 0.242183 0.274415 0.243385 0.296601 0.230111 0.233354 0.252417 0.230443 0.232660 0.203091 0.270472 0.227309 0.223962 0.223331 0.248777 0.234522 0.219231 0.241467 0.00000 1.70609155e-01 -2.28896741e+00 -6.89925272e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.4336 -5.8180 -1.7536 6.0920 -105.2127 -127.7173 -117.6224 -2.8780 -1.7325 6.1321 11.6381 -10.8665 -0.7716 -2.8780 -1.7325 6.1321 -6.9243 -10.7127 14.6556 39.7630 -115.1123 -33.4337 -20.2091 -12.3243 9.1036 40.2364 -10351.5898 -1219.9311 -1485.7224 -421.0013 -203.9368 -348.2027 -363.0146 -89.6518 -352.3777 -1977.2691 -1924.7117 -428.9174 48.0217 -52.0946 -12.7755 0 -996.2640869 5.691E-9 1.845E-5 8.6526604,-8.0789691,-0.5736913,-2.1397065,-1.2880589,4.5590453 C01 [X(C18H18O4)] 0.1706092 -2.2889674 -0.6899253 @ 0.000043610 0.000003655 0.000010395 -0.000034296 0.000000354 0.000016067 0.000006463 -0.000016379 -0.000036582 -0.000014899 0.000028002 0.000043413 -0.000070084 -0.000037315 0.000000162 0.000016839 0.000020170 0.000001049 -0.000013640 -0.000002105 -0.000015388 0.000014125 0.000029544 0.000015252 0.000055633 -0.000035978 -0.000021673 -0.000019491 -0.000000896 0.000008731 0.000072145 0.000010971 -0.000027573 -0.000029329 -0.000009102 0.000016012 0.000019369 0.000031585 0.000046770 0.000014101 -0.000010657 0.000003819 -0.000014574 0.000011271 0.000009092 -0.000006625 0.000002599 0.000004153 -0.000011681 -0.000010689 -0.000034842 0.000025568 0.000002618 -0.000013894 -0.000018863 0.000005994 0.000019485 0.000015191 -0.000030898 -0.000003754 0.000002212 -0.000002308 0.000006173 -0.000005219 -0.000011723 0.000000753 -0.000012866 -0.000000454 -0.000007302 0.000003955 0.000000818 0.000008220 -0.000004053 0.000004928 -0.000006991 -0.000002088 -0.000000014 -0.000002817 0.000007251 0.000002572 -0.000016516 0.000007043 -0.000002640 -0.000004430 0.000000259 -0.000001515 0.000003912 0.000001467 0.000008758 -0.000005936 -0.000000307 0.000004944 -0.000007836 -0.000001385 0.000002445 -0.000006207 -0.000019408 -0.000004560 0.000011645 -0.000026687 -0.000002205 0.000001748 0.000003012 0.000006423 -0.000005041 0.000003409 -0.000001386 0.000002221 0.000001517 0.000001383 0.000001964 0.000005379 0.000003232 -0.000005948 -0.000007768 -0.000003035 -0.000002700 -0.000005285 0.000001593 -0.000005604 280.19019999999983 AuxInfo=1/0/N:21,22,20,18,19,16,17,14,12,8,15,10,7,11,5,9,13,6,4,2,3,1/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.1/rA:40OOOO1C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCCHHHHHHHHHHHHHHHHHH/rB:;;;;s1s5;;s5;s4s5;s6;s2s10;s8s11;s3s7;s7;s9s14;s7;s13;s16;s17s18;s1;s2;s3;s8;s10;s12;s14;s15;s16;s17;s18;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2025 CBGUSER 000182346 EM64L-G09RevD.01 17-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 114 C1[X(C18H18O4)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 280.19019999999983 0 1 AuxInfo=1/0/N:21,22,20,18,19,16,17,14,12,8,15,10,7,11,5,9,13,6,4,2,3,1/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.1/rA:40OOOO1C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCCHHHHHHHHHHHHHHHHHH/rB:;;;;s1s5;;s5;s4s5;s6;s2s10;s8s11;s3s7;s7;s9s14;s7;s13;s16;s17s18;s1;s2;s3;s8;s10;s12;s14;s15;s16;s17;s18;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-5635.inp" -scrdir="/scratch/" chk=000182346-Freq.chk nprocshared=4 mem=7GB #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 000182346 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 16 16 16 16 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 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000128 0.000038 0.084814 0.027412 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -7.827110e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1625.4416698526 256 600 256 79 79 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 40 40 40 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 0 280.19019999999983 AuxInfo=1/0/N:21,22,20,18,19,16,17,14,12,8,15,10,7,11,5,9,13,6,4,2,3,1/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.1/rA:40OOOO1C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCCHHHHHHHHHHHHHHHHHH/rB:;;;;s1s5;;s5;s4s5;s6;s2s10;s8s11;s3s7;s7;s9s14;s7;s13;s16;s17s18;s1;s2;s3;s8;s10;s12;s14;s15;s16;s17;s18;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.773383 0.000000 7.638564 10.714887 0.000000 2.934972 6.495362 4.881681 0.000000 2.486083 4.253532 6.528372 2.424273 0.000000 1.406254 3.685094 7.621615 3.018080 1.436281 0.000000 6.630138 9.032780 2.472147 4.314467 5.092422 6.327074 0.000000 3.745731 3.748384 7.075866 3.625696 1.420471 2.440198 5.376428 0.000000 2.993503 5.751752 5.080834 1.276410 1.498931 2.573548 3.885627 2.530381 0.000000 2.400989 2.376800 8.936551 4.389361 2.469105 1.407309 7.499987 2.803800 3.856313 0.000000 3.709174 1.398520 9.321480 5.141328 2.858582 2.452618 7.680340 2.432523 4.356498 1.415420 0.000000 4.243445 2.495366 8.480426 4.838423 2.482694 2.842733 6.726316 1.408568 3.842219 2.454390 1.418393 0.000000 7.685010 10.355035 1.415655 5.128570 6.309512 7.507457 1.432040 6.666617 4.979644 8.744152 8.985680 8.040087 0.000000 5.263410 7.945187 2.874131 2.852431 3.820395 5.004632 1.466148 4.334552 2.488576 6.246277 6.559052 5.733310 2.504468 0.000000 4.317684 6.590326 4.226733 2.410583 2.554263 3.823533 2.538205 3.002739 1.490015 4.975484 5.211414 4.389634 3.795210 1.370839 0.000000 7.184321 9.031662 3.749421 5.268124 5.480734 6.733881 1.426489 5.504190 4.557763 7.752491 7.758172 6.722941 2.442694 2.542002 3.079691 0.000000 8.991443 11.479434 2.424401 6.518843 7.556724 8.781520 2.478549 7.794615 6.293774 9.975634 10.137383 9.124882 1.410945 3.807494 5.006714 2.823354 0.000000 8.564320 10.294132 4.235584 6.626034 6.873983 8.125181 2.471680 6.819183 5.960842 9.113193 9.059990 7.980399 2.820903 3.828618 4.483155 1.407051 2.447782 0.000000 9.383186 11.455144 3.721633 7.164865 7.802015 9.055270 2.860385 7.863332 6.709458 10.142534 10.173507 9.101692 2.443688 4.325466 5.286074 2.446196 1.411539 1.417349 0.000000 1.480367 5.567609 7.808251 3.039951 3.370122 2.454095 7.235540 4.633519 3.596216 3.301977 4.592220 5.147863 8.109634 5.793156 5.045910 8.010687 9.482539 9.395275 10.061290 0.000000 6.110337 1.466593 11.372612 7.500594 5.166292 4.903708 9.564154 4.299165 6.629763 3.722672 2.453019 2.892282 10.903085 8.612863 7.257385 9.417167 11.937246 10.588853 11.798042 6.916787 0.000000 7.857989 10.657620 1.476828 4.944321 6.584807 7.722256 3.244386 7.024879 5.205728 8.985021 9.286130 8.393129 2.442223 3.356507 4.524951 4.519165 3.360959 5.073384 4.603619 7.857304 11.250064 0.000000 4.646686 4.642170 6.544680 3.883475 2.173558 3.436140 4.757265 1.095672 2.724297 3.899321 3.419003 2.156083 6.029639 3.906925 2.687414 4.804111 7.075742 6.056427 7.090085 5.468051 4.947381 6.436881 0.000000 2.608927 2.573037 9.786328 5.098631 3.457429 2.167789 8.430470 3.896613 4.738328 1.093446 2.175009 3.442506 9.650998 7.150276 5.924977 8.705428 10.897836 10.064951 11.086573 3.341003 4.036499 9.868002 4.992218 0.000000 5.336522 2.795351 9.010953 5.751096 3.462177 3.935832 7.162394 2.169313 4.698731 3.454842 2.197706 1.093299 8.474390 6.322311 5.020565 7.015532 9.464523 8.174846 9.334843 6.217550 2.598776 8.862013 2.470274 4.359025 0.000000 5.181005 8.367440 2.481973 2.475362 4.126136 5.148462 2.190272 4.877802 2.642683 6.483355 6.968945 6.278957 2.687571 1.099073 2.105781 3.485490 4.089416 4.650999 4.893735 5.452265 9.149434 2.895719 4.587093 7.309587 6.961826 0.000000 4.746798 6.259383 4.936197 3.364706 2.716893 4.026413 2.831547 2.703259 2.223354 4.957842 4.946811 3.974957 4.229146 2.155054 1.095969 2.840226 5.245644 4.199605 5.236368 5.679869 6.765970 5.264123 2.217206 5.955613 4.451160 3.098376 0.000000 6.676379 8.159624 4.643819 5.138147 4.892793 6.114681 2.181034 4.789719 4.223647 7.014989 6.937779 5.909671 3.438563 2.771631 2.792308 1.095509 3.918406 2.166183 3.435051 7.650087 8.506217 5.329466 4.135032 7.967606 6.172722 3.835354 2.209380 0.000000 9.801568 12.461091 2.617843 7.224157 8.464119 9.664325 3.456910 8.757005 7.138671 10.897754 11.104850 10.106556 2.160278 4.663634 5.936172 3.917652 1.094655 3.450316 2.191783 10.184469 12.941227 3.450419 8.044134 11.804020 10.459700 4.751429 6.264309 5.012578 0.000000 9.118438 10.477489 5.330566 7.417113 7.377396 8.604579 3.460007 7.183551 6.631813 9.480738 9.321918 8.223367 3.916064 4.711486 5.157093 2.172295 3.440248 1.095187 2.181937 10.062970 10.668530 6.142210 6.412528 10.427662 8.319532 5.612986 4.672253 2.491726 4.359600 0.000000 10.451151 12.433319 4.598593 8.257825 8.865194 10.118982 3.955809 8.877182 7.797946 11.182898 11.175971 10.080196 3.436104 5.420670 6.364969 3.439382 2.176333 2.184465 1.095464 11.146838 12.722179 5.444260 8.076444 12.127820 10.259325 5.967388 6.260307 4.339222 2.529927 2.516411 0.000000 2.136165 5.145396 8.702080 3.877140 3.800100 2.728528 8.096873 4.856356 4.315676 3.135619 4.368150 5.108223 9.001194 6.643063 5.799095 8.836111 10.382565 10.236232 10.942743 1.108372 6.500400 8.626442 5.763638 2.983617 6.129682 6.344783 6.347890 8.422609 11.095980 10.875089 12.033729 0.000000 2.120749 6.073922 6.947297 2.279904 3.236197 2.779590 6.588497 4.512357 3.099384 3.847097 4.966487 5.248495 7.355895 5.128991 4.533138 7.496712 8.753817 8.869614 9.432064 1.102861 7.317058 6.887610 5.179378 4.130099 6.276744 4.670425 5.306955 7.256302 9.402006 9.616208 10.522690 1.825301 0.000000 2.061688 6.405083 8.134583 3.644916 4.274623 3.332772 7.710482 5.596953 4.333971 4.136525 5.500526 6.125624 8.504833 6.308296 5.697711 8.517740 9.857687 9.867234 10.476020 1.100602 7.804262 8.301981 6.419660 3.990705 7.209492 5.875124 6.378243 8.202216 10.511322 10.550693 11.545158 1.808674 1.810512 0.000000 6.379534 2.133621 11.201297 7.632904 5.221582 5.137770 9.227498 4.226754 6.631981 4.091297 2.778733 2.881628 10.603707 8.406049 7.054465 8.925109 11.548967 10.021164 11.288826 7.359505 1.107010 11.168002 4.745771 4.522910 2.400397 9.054390 6.419600 7.958074 12.584767 10.003600 12.166083 7.089946 7.732258 8.226780 0.000000 6.417187 2.133907 11.192789 7.459881 5.218928 5.136889 9.483017 4.229981 6.614449 4.094792 2.777095 2.878152 10.767427 8.537585 7.224045 9.397319 11.805721 10.561949 11.715661 7.077907 1.107054 10.933494 4.741695 4.543602 2.387649 9.052333 6.769500 8.551167 12.779117 10.685806 12.640744 6.623739 7.337431 8.047358 1.810690 0.000000 6.818750 2.048728 12.438158 8.442587 6.142110 5.719373 10.637514 5.362866 7.625832 4.425116 3.326228 3.963400 11.981619 9.669488 8.308982 10.480455 13.020151 11.645215 12.869733 7.571312 1.099539 12.317931 6.042875 4.498614 3.692821 10.182651 7.829452 9.552223 14.026992 11.697854 13.788057 7.055131 8.064988 8.400126 1.804573 1.804631 0.000000 7.113810 9.656373 2.143761 4.210409 5.676330 6.853932 3.045899 6.043255 4.379083 8.064054 8.300741 7.386339 2.743868 2.829356 3.780868 4.302433 3.861302 5.084811 4.908141 7.133179 10.218935 1.107128 5.449587 8.976080 7.838599 2.462782 4.518960 4.938168 4.202207 6.106300 5.842393 7.832430 6.164461 7.689495 10.168077 9.868498 11.284773 0.000000 8.839716 11.351031 2.134619 5.937647 7.391509 8.604335 3.714236 7.671901 6.079159 9.815963 10.001121 9.007784 2.752100 4.127512 5.266942 4.781643 3.249668 5.082314 4.437695 8.876815 11.834030 1.107509 6.967475 10.742204 9.368205 3.864505 5.861559 5.667041 3.161913 6.102571 5.131172 9.609823 7.904805 9.364737 11.708646 11.460866 12.915297 1.808631 0.000000 8.022792 11.117429 2.064663 5.111186 7.023271 8.033138 4.154341 7.605733 5.618697 9.330126 9.748778 8.964184 3.334191 4.051907 5.180964 5.497659 4.226566 6.079972 5.549778 7.831422 11.797067 1.100270 7.125811 10.144538 9.505730 3.334920 6.038923 6.281718 4.142484 7.162958 6.351583 8.593215 6.814120 8.191836 11.798512 11.474056 12.840798 1.805752 1.809166 0.000000 C18H18O4 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 0 280.19019999999983 AuxInfo=1/0/N:21,22,20,18,19,16,17,14,12,8,15,10,7,11,5,9,13,6,4,2,3,1/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.1/rA:40OOOO1C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCCHHHHHHHHHHHHHHHHHH/rB:;;;;s1s5;;s5;s4s5;s6;s2s10;s8s11;s3s7;s7;s9s14;s7;s13;s16;s17s18;s1;s2;s3;s8;s10;s12;s14;s15;s16;s17;s18;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5195872 0.1097452 0.0962687 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= 14196 NPrTT= 72906 LenC2= 11475 LenP2D= 35756. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 256 RedAO= T EigKep= 4.52D-04 NBF= 256 NBsUse= 256 1.00D-06 EigRej= -1.00D+00 NBFU= 256 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= 246 246 246 246 246 MxSgAt= 40 MxSgA2= 40. 1 Closed 1 0 1 -995.954552667908 -996.050675107943 -0.096122440035 -996.087485956794 -0.036810848851 -993.987611950701 2.099874006093 -996.061770919183 -2.074158968482 -996.243797371534 -0.182026452350 -996.258270667037 -0.014473295503 -996.263267345711 -0.004996678674 -996.263982545800 -0.000715200089 -996.264017472175 -0.000034926375 -996.264124184292 -0.000106712117 -996.264121070604 0.000003113688 -996.264125449613 -0.000004379010 -996.264125428206 0.000000021408 -996.264125499547 -0.000000071342 -996.264125514539 -0.000000014991 -996.264125515377 -0.000000000839 -996.264125515428 -0.000000000051 -996.264125515449 -0.000000000021 -996.264125515 19 9.914044786703e+02 -5.575554017572e+03 1.962443743534e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=549795758. IVT= 218734 IEndB= 218734 NGot= 939524096 MDV= 398215507 LenX= 398215507 LenY= 398149530 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= 32896 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= 40. Will process 41 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111 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= 939523436 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=549588961. 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= 32896 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 123 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 120 vectors produced by pass 0 Test12= 1.40D-14 1.00D-09 XBig12= 1.20D+03 2.51D+01. AX will form 120 AO Fock derivatives at one time. 120 vectors produced by pass 1 Test12= 1.40D-14 1.00D-09 XBig12= 2.20D+02 2.47D+00. 120 vectors produced by pass 2 Test12= 1.40D-14 1.00D-09 XBig12= 9.85D-01 7.63D-02. 120 vectors produced by pass 3 Test12= 1.40D-14 1.00D-09 XBig12= 5.46D-04 1.77D-03. 85 vectors produced by pass 4 Test12= 1.40D-14 1.00D-09 XBig12= 8.62D-08 1.91D-05. 13 vectors produced by pass 5 Test12= 1.40D-14 1.00D-09 XBig12= 1.14D-11 2.33D-07. 3 vectors produced by pass 6 Test12= 1.40D-14 1.00D-09 XBig12= 2.33D-15 3.15D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 581 with 123 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 250.12 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 399.581 0.735 228.341 3.973 3.743 122.441 699.869 -4.935 466.955 -0.204 3.371 204.469 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3367.700S 2017-10-17T08:31:21.000+02:00 -18.80374 -18.78085 -18.76444 -18.73776 -9.97939 -9.97752 -9.96855 -9.96722 -9.95942 -9.94670 -9.92863 -9.92341 -9.92162 -9.92072 -9.91977 -9.91917 -9.91643 -9.91630 -9.91544 -9.91493 -9.90865 -9.90632 -0.97972 -0.95708 -0.94391 -0.92805 -0.78861 -0.78335 -0.73232 -0.70630 -0.68868 -0.68591 -0.67632 -0.64976 -0.62901 -0.61579 -0.59257 -0.56601 -0.55374 -0.53951 -0.52082 -0.48989 -0.47958 -0.47408 -0.45120 -0.44589 -0.43469 -0.42848 -0.42464 -0.42218 -0.40609 -0.40035 -0.39286 -0.39154 -0.39013 -0.38779 -0.38435 -0.37766 -0.36240 -0.35596 -0.35076 -0.34443 -0.34330 -0.33357 -0.33026 -0.32096 -0.31467 -0.29591 -0.29264 -0.28887 -0.27500 -0.26942 -0.23153 -0.22340 -0.22122 -0.21111 -0.20693 -0.20314 -0.19192 -0.10844 -0.05409 -0.04534 -0.04329 -0.01326 0.03116 0.03477 0.04454 0.06080 0.08260 0.08472 0.09027 0.09877 0.10398 0.11085 0.11345 0.12595 0.12781 0.13469 0.14202 0.14536 0.14817 0.15469 0.15937 0.16080 0.16577 0.17119 0.18034 0.18264 0.18641 0.19078 0.19604 0.20617 0.21131 0.21226 0.21838 0.22316 0.23076 0.23596 0.23938 0.24440 0.25450 0.26164 0.26621 0.27081 0.27193 0.27871 0.28640 0.28739 0.29273 0.29938 0.30321 0.30792 0.31071 0.32197 0.32898 0.33811 0.34320 0.34459 0.35104 0.35717 0.36366 0.36638 0.37016 0.37495 0.38285 0.38666 0.38780 0.39438 0.40284 0.40941 0.41053 0.41595 0.42233 0.42940 0.43310 0.44093 0.44290 0.45202 0.45590 0.46750 0.47507 0.47883 0.48573 0.52104 0.53005 0.53782 0.54220 0.55011 0.57068 0.58260 0.58962 0.60293 0.60612 0.60693 0.61846 0.63300 0.64586 0.66975 0.68191 0.70537 0.72262 0.73520 0.73963 0.77327 0.78583 0.79683 0.81740 0.83194 0.84790 0.86003 0.86312 0.86960 0.88283 0.89791 0.90192 0.91625 0.91946 0.92725 0.93586 0.95327 0.97711 0.98481 1.00030 1.00707 1.01836 1.02324 1.02982 1.04666 1.06944 1.07424 1.08764 1.09179 1.10013 1.11113 1.12502 1.14039 1.15319 1.15935 1.16977 1.18226 1.19134 1.20734 1.22388 1.26043 1.26707 1.33347 1.36553 1.42586 1.45295 1.47405 1.67043 1.72301 1.74277 1.79439 22.25222 22.37319 22.49426 22.50321 22.51408 22.52182 22.54404 22.55172 22.56999 22.57271 22.61328 22.65653 22.67814 22.69732 22.70672 22.75367 22.78304 22.78399 41.54161 41.55249 41.55407 41.58802 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 O O O O 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 -0.290653 -0.257682 -0.296324 -0.249873 0.221972 0.204243 0.328684 -0.347653 0.083846 -0.502680 0.360824 -0.402147 0.179024 -0.258916 -0.318912 -0.372601 -0.365757 -0.256535 -0.208800 -0.519760 -0.535667 -0.522082 0.242176 0.274400 0.243331 0.296593 0.230093 0.233301 0.252404 0.230461 0.232676 0.203061 0.270472 0.227284 0.223933 0.223323 0.248762 0.234503 0.219221 0.241453 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 O O O O C C C C C C C C C C C C C C C C C C -0.290653 -0.257682 -0.296324 -0.249873 0.221972 0.204243 0.328684 -0.105477 0.083846 -0.228280 0.360824 -0.158816 0.179024 0.037677 -0.088819 -0.139300 -0.113352 -0.026073 0.023876 0.181057 0.160350 0.173095 0.00000 4.61072435e-02 -1.96853595e+00 1.36653284e+00 3.99581302e+02 7.34684090e-01 2.28340592e+02 3.97250360e+00 3.74311863e+00 1.22441482e+02 -2.5082 -0.0005 -0.0003 0.0002 2.5138 4.3848 13.8190 29.8439 34.6036 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 13.6776 29.8432 34.5991 50.3896 73.8106 81.5657 91.3833 106.7856 114.3380 139.9987 151.4630 159.9888 166.2438 172.4055 185.1545 211.2205 231.5905 261.7609 274.7999 290.6549 298.1437 331.3897 339.8840 354.7004 427.1730 467.8407 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