Gaussian 09 GINC-KIMIK2159 CBGUSER 000115987 EM64L-G09RevD.01 29-Aug-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 254.18269999999984 0 1 AuxInfo=1/0/N:14,15,13,8,9,18,19,16,17,7,20,12,10,11,6,4,5,2,3,1/E:(1,2)(4,5)(6,7)(8,9)/CRV:6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,16.2,17.2,20.1/rA:39O1NNN2N2NC3CCC3C3C3CCCC3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;;s3s4;;s3;s2;s2;s4s7;s1s2s10;s3;s7;s8;s9;s12;s12;s16;s17;s6s18s19;s8;s8;s9;s9;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s17;s18;s19;s6;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-17388.inp" -scrdir="/scratch/" chk=000115987.chk nprocshared=12 mem=21GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-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=-1,14=-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=-1,14=-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 000115987 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 16 14 14 14 14 14 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 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 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 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 2 2 2 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 1 2 2 2 3 3 3 4 4 6 6 6 7 7 8 8 8 9 9 9 10 12 12 13 13 13 14 14 14 15 15 15 16 16 17 17 18 18 19 19 11 8 9 11 5 7 12 5 10 20 38 39 10 13 14 21 22 15 23 24 11 16 17 25 26 27 28 29 30 31 32 33 18 34 19 35 20 36 20 37 1.2465 1.4571 1.4621 1.42 1.3474 1.3663 1.3828 1.3285 1.3672 1.4106 1.0112 1.0114 1.3722 1.4738 1.5192 1.0957 1.0953 1.5193 1.0935 1.0958 1.4298 1.3947 1.395 1.0936 1.0937 1.0976 1.0949 1.0951 1.0943 1.0948 1.0941 1.0944 1.395 1.0811 1.3949 1.0872 1.3949 1.0871 1.3949 1.0871 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 8 9 5 5 7 5 3 20 20 38 3 3 10 2 2 2 14 14 21 2 2 2 15 15 23 4 4 7 1 1 2 3 3 16 7 7 7 25 25 26 8 8 8 28 28 29 9 9 9 31 31 32 12 12 18 12 12 19 16 16 20 17 17 20 6 6 18 2 2 2 3 3 3 4 5 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 9 11 11 7 12 12 10 4 38 39 39 10 13 13 14 21 22 21 22 22 15 23 24 23 24 24 7 11 11 2 10 10 16 17 17 25 26 27 26 27 27 28 29 30 29 30 30 31 32 33 32 33 33 18 34 34 19 35 35 20 36 36 20 37 37 18 19 19 115.4804 120.5415 123.972 111.0146 121.1779 127.8075 107.8952 107.5933 120.0366 120.027 119.9364 103.8604 123.893 132.2466 111.1885 109.0325 109.6877 108.894 110.7155 107.2207 111.1795 110.0606 109.1831 109.1887 110.4045 106.7243 109.6364 123.0476 127.3159 120.9774 120.4774 118.5449 119.9815 120.0166 120.0019 113.5032 111.8118 109.2386 111.2556 104.9377 105.5294 111.2325 111.1043 110.3327 107.6773 108.1713 108.2012 111.2211 111.5335 110.2235 107.5817 108.0315 108.1113 119.9984 124.0334 115.6354 120.0047 121.709 118.2833 120.0034 119.3733 120.6087 119.993 119.3233 120.6836 119.9801 120.0213 119.9986 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 9 9 11 11 11 8 8 8 11 11 11 8 8 9 9 7 12 5 5 12 12 5 5 7 7 10 5 5 38 38 39 39 3 3 13 13 3 3 3 10 10 10 2 2 2 21 21 21 22 22 22 2 2 2 23 23 23 24 24 24 4 4 7 7 3 3 17 17 3 3 16 16 12 12 34 34 12 12 35 35 16 16 36 36 17 17 37 37 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 4 4 4 6 6 6 6 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 12 12 12 12 12 12 12 12 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 8 8 8 8 8 8 9 9 9 9 9 9 11 11 11 11 5 5 7 7 7 7 12 12 12 12 5 10 10 20 20 20 20 10 10 10 10 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 11 11 11 11 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 20 14 21 22 14 21 22 15 23 24 15 23 24 1 10 1 10 4 4 10 13 10 13 16 17 16 17 3 7 11 18 19 18 19 4 11 4 11 25 26 27 25 26 27 28 29 30 28 29 30 28 29 30 31 32 33 31 32 33 31 32 33 1 2 1 2 18 34 18 34 19 35 19 35 20 36 20 36 20 37 20 37 6 19 6 19 6 18 6 18 90.8684 -149.0586 -31.9263 -89.9956 30.0774 147.2097 89.1009 -149.7848 -32.9508 -90.0018 31.1124 147.9465 -0.0042 179.7839 179.0553 -1.1566 -0.04 179.991 0.0395 -179.9885 -179.994 -0.022 149.9637 -30.0453 -29.9997 149.9914 0.0229 0.0017 -179.9415 179.9589 -0.0312 0.0485 -179.9416 -0.0247 179.9154 -179.9933 -0.0532 -41.1995 85.6598 -157.9101 138.7637 -94.3769 22.0531 -60.7825 59.161 179.1663 179.0625 -60.994 59.0113 61.4186 -178.638 -58.6327 -60.7508 59.3531 179.4529 177.6251 -62.2711 57.8287 60.5891 -179.3071 -59.2072 -90.2749 89.9358 89.7923 -89.9969 -179.9983 -6.9193 0.0106 173.0897 -179.9872 -0.6171 0.0039 179.374 -0.0202 178.5996 -173.661 4.9588 -0.0088 179.8585 -179.4003 0.467 -179.9748 0.0153 1.4227 -178.5872 179.9893 -0.0008 0.1239 -179.8662 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 207 234 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 12561 NPrTT= 64023 LenC2= 10817 LenP2D= 34552. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 238 RedAO= T EigKep= 4.59D-04 NBF= 238 NBsUse= 238 1.00D-06 EigRej= -1.00D+00 NBFU= 238 Using GEDIIS/GDIIS optimizer. local minimum Step number 17 out of a maximum of 207 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00140 0.00456 0.00509 0.00524 0.00861 0.00933 0.01055 0.01308 0.01551 0.01563 0.01678 0.01744 0.01932 0.01968 0.02054 0.02126 0.02155 0.02156 0.02156 0.02158 0.02161 0.02169 0.02240 0.02775 0.04354 0.04389 0.04992 0.05372 0.05509 0.05537 0.05596 0.05639 0.05779 0.05834 0.07165 0.07684 0.09523 0.09595 0.12872 0.13058 0.14836 0.15760 0.15911 0.15972 0.15995 0.16000 0.16000 0.16002 0.16005 0.16009 0.16033 0.16053 0.16144 0.16222 0.16529 0.20225 0.21839 0.21987 0.22362 0.22699 0.23804 0.24161 0.24914 0.24985 0.25012 0.25064 0.26191 0.28139 0.29181 0.30486 0.30746 0.32623 0.33498 0.34160 0.34179 0.34185 0.34226 0.34266 0.34292 0.34299 0.34341 0.34352 0.34436 0.34513 0.34825 0.35136 0.35149 0.35181 0.35499 0.35867 0.35958 0.36520 0.37053 0.39021 0.41908 0.42243 0.43028 0.44386 0.45746 0.45765 0.46418 0.46513 0.46635 0.47938 0.48157 0.49147 0.52486 0.53904 0.57880 0.65404 0.85777 RFO step: Lambda=-3.73591084D-08. 1 2 0.00117987 0.00000066 0.00000051 0.00000017 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 2.43104 2.80679 2.80492 2.62087 2.71032 2.61631 2.70887 2.52937 2.65008 2.63256 1.91943 1.91937 2.67851 2.83097 2.91784 2.08403 2.08981 2.91567 2.07879 2.09356 2.81620 2.67532 2.67717 2.08662 2.09002 2.07838 2.08960 2.08414 2.08957 2.08956 2.08299 2.08982 2.65693 2.06741 2.65275 2.06655 2.69465 2.07181 2.69686 2.07188 2.02787 2.03791 2.21656 1.93345 2.06769 2.28187 1.91930 1.84995 2.10920 2.11132 2.06251 1.82140 2.17835 2.28215 1.96281 1.88390 1.87822 1.90952 1.93131 1.89632 1.97345 1.90990 1.86689 1.90203 1.92379 1.88573 1.90067 2.20942 2.17220 2.10445 2.07084 2.10789 2.12020 2.07626 2.08604 1.94354 1.94456 1.89979 1.89079 1.93352 1.84966 1.94517 1.91783 1.92543 1.89729 1.88559 1.89133 1.94868 1.91530 1.92001 1.90457 1.88636 1.88769 2.09996 2.09877 2.08423 2.09953 2.07842 2.10519 2.10642 2.08621 2.09045 2.10781 2.08697 2.08841 2.10935 2.10747 2.06636 1.56404 -2.61110 -0.56740 -1.53635 0.57169 2.61539 1.49099 -2.66861 -0.62993 -1.69666 0.42691 2.46560 0.04653 -3.09327 -3.04877 0.09461 -0.00121 3.12238 -0.00065 3.09158 -3.12136 -0.02912 2.45487 -0.64678 -0.70894 2.47259 0.00262 -0.00314 3.09446 -3.12350 0.01465 -0.00111 3.13703 0.00223 -3.09653 -3.08586 0.09857 -0.55643 1.55672 -2.69301 2.52203 -1.64801 0.38545 -1.00850 1.09578 -3.10315 -3.10176 -0.99748 1.08678 1.09259 -3.08632 -1.00206 -0.95305 1.16099 -3.04734 -3.08105 -0.96702 1.10784 1.13548 -3.03367 -0.95881 -2.87084 0.26900 0.22028 -2.92307 -3.12611 -0.00781 -0.02468 3.09363 3.11897 -0.01231 0.01652 -3.11476 0.01500 3.14053 -3.10350 0.02203 0.00138 3.14090 3.13250 -0.01117 3.14109 0.00287 0.01559 -3.12263 3.13391 -0.01105 -0.00561 3.13262 -0.00004 -0.00002 0.00002 0.00002 -0.00001 0.00001 -0.00002 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00007 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 -0.00001 -0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00002 0.00002 -0.00002 -0.00001 0.00004 -0.00005 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00002 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00002 -0.00001 0.00003 -0.00002 0.00000 0.00002 0.00000 0.00000 0.00001 0.00001 -0.00002 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 -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 -0.00001 0.00000 0.00000 0.00000 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 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-0.00011 0.00020 -0.00011 0.00020 -0.00049 -0.00053 -0.00049 -0.00054 -0.00006 -0.00001 0.00012 -0.00009 -0.00010 0.00004 0.00003 0.00008 -0.00005 -0.00026 -0.00038 0.00073 0.00081 0.00076 0.00113 0.00121 0.00116 -0.00011 -0.00011 -0.00012 -0.00015 -0.00015 -0.00016 -0.00010 -0.00010 -0.00011 -0.00011 -0.00012 -0.00010 -0.00008 -0.00009 -0.00007 -0.00012 -0.00014 -0.00011 -0.00026 -0.00021 -0.00011 -0.00006 -0.00004 -0.00006 0.00001 -0.00001 0.00002 0.00000 -0.00002 -0.00004 0.00000 -0.00001 0.00002 0.00001 0.00002 0.00001 0.00005 0.00003 -0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00002 0.00002 0.00000 -0.00002 -0.00006 0.00005 0.00003 0.00011 -0.00002 -0.00003 -0.00005 0.00002 -0.00001 0.00000 0.00000 -0.00008 0.00003 0.00001 0.00000 0.00000 0.00002 -0.00003 -0.00001 0.00003 0.00000 -0.00002 -0.00002 0.00001 -0.00001 -0.00002 -0.00002 0.00000 -0.00001 -0.00001 -0.00002 -0.00002 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00002 0.00002 0.00005 -0.00001 -0.00004 0.00013 -0.00014 0.00003 0.00002 -0.00005 0.00002 -0.00009 0.00009 0.00007 0.00001 0.00002 -0.00006 -0.00001 -0.00003 -0.00012 0.00002 0.00002 0.00006 -0.00002 0.00004 -0.00005 0.00003 0.00005 -0.00006 -0.00005 0.00010 -0.00004 0.00000 0.00004 0.00003 -0.00013 0.00008 -0.00002 0.00002 0.00002 0.00003 -0.00003 -0.00008 0.00005 0.00002 0.00001 -0.00012 0.00004 0.00005 -0.00004 0.00005 0.00001 -0.00002 -0.00002 0.00004 -0.00003 0.00000 0.00003 0.00000 0.00003 -0.00003 0.00000 0.00003 -0.00003 -0.00001 0.00000 0.00001 -0.00012 -0.00015 -0.00017 0.00001 -0.00001 -0.00003 0.00046 0.00047 0.00055 0.00031 0.00032 0.00039 -0.00010 -0.00008 0.00005 0.00007 0.00013 0.00030 -0.00022 0.00026 -0.00042 0.00006 -0.00096 -0.00090 -0.00075 -0.00069 0.00002 -0.00017 0.00045 -0.00011 -0.00012 0.00002 0.00001 0.00023 -0.00036 -0.00028 -0.00087 0.00152 0.00142 0.00142 0.00213 0.00203 0.00203 -0.00019 -0.00012 -0.00018 -0.00020 -0.00014 -0.00019 -0.00013 -0.00006 -0.00012 -0.00009 -0.00018 -0.00011 -0.00008 -0.00017 -0.00010 -0.00015 -0.00025 -0.00017 -0.00114 -0.00116 -0.00044 -0.00046 0.00003 0.00005 -0.00004 -0.00001 -0.00004 -0.00004 0.00003 0.00003 0.00002 0.00000 0.00000 -0.00002 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00002 0.00000 -0.00001 0.00000 -0.00001 2.43102 2.80673 2.80497 2.62090 2.71043 2.61629 2.70884 2.52932 2.65010 2.63254 1.91944 1.91937 2.67843 2.83100 2.91785 2.08403 2.08981 2.91569 2.07876 2.09355 2.81624 2.67531 2.67715 2.08660 2.09004 2.07837 2.08958 2.08412 2.08957 2.08955 2.08298 2.08980 2.65692 2.06741 2.65275 2.06655 2.69464 2.07181 2.69685 2.07188 2.02787 2.03789 2.21658 1.93349 2.06769 2.28184 1.91943 1.84981 2.10923 2.11134 2.06246 1.82142 2.17826 2.28224 1.96287 1.88391 1.87824 1.90946 1.93130 1.89630 1.97334 1.90992 1.86691 1.90208 1.92377 1.88577 1.90062 2.20945 2.17225 2.10440 2.07079 2.10800 2.12016 2.07626 2.08608 1.94357 1.94443 1.89987 1.89077 1.93355 1.84968 1.94520 1.91780 1.92535 1.89734 1.88561 1.89134 1.94857 1.91534 1.92006 1.90453 1.88641 1.88770 2.09994 2.09875 2.08427 2.09951 2.07842 2.10521 2.10642 2.08624 2.09042 2.10781 2.08699 2.08838 2.10934 2.10746 2.06638 1.56392 -2.61125 -0.56757 -1.53634 0.57168 2.61536 1.49145 -2.66814 -0.62938 -1.69635 0.42724 2.46599 0.04643 -3.09336 -3.04871 0.09468 -0.00108 3.12268 -0.00088 3.09184 -3.12178 -0.02906 2.45391 -0.64768 -0.70969 2.47191 0.00264 -0.00331 3.09491 -3.12361 0.01452 -0.00109 3.13704 0.00246 -3.09689 -3.08614 0.09769 -0.55491 1.55815 -2.69159 2.52415 -1.64597 0.38748 -1.00869 1.09565 -3.10333 -3.10196 -0.99762 1.08659 1.09246 -3.08638 -1.00218 -0.95314 1.16080 -3.04745 -3.08114 -0.96719 1.10774 1.13533 -3.03391 -0.95898 -2.87198 0.26784 0.21983 -2.92353 -3.12608 -0.00775 -0.02471 3.09361 3.11893 -0.01235 0.01655 -3.11473 0.01502 3.14054 -3.10350 0.02202 0.00137 3.14089 3.13249 -0.01117 3.14107 0.00287 0.01559 -3.12262 3.13391 -0.01106 -0.00560 3.13261 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000067 0.000010 0.004066 0.001180 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -7.823574e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 1 2 2 2 3 3 3 4 4 6 6 6 7 7 8 8 8 9 9 9 10 12 12 13 13 13 14 14 14 15 15 15 16 16 17 17 18 18 19 19 11 8 9 11 5 7 12 5 10 20 38 39 10 13 14 21 22 15 23 24 11 16 17 25 26 27 28 29 30 31 32 33 18 34 19 35 20 36 20 37 1.2865 1.4853 1.4843 1.3869 1.4342 1.3845 1.4335 1.3385 1.4024 1.3931 1.0157 1.0157 1.4174 1.4981 1.5441 1.1028 1.1059 1.5429 1.1 1.1079 1.4903 1.4157 1.4167 1.1042 1.106 1.0998 1.1058 1.1029 1.1058 1.1057 1.1023 1.1059 1.406 1.094 1.4038 1.0936 1.4259 1.0964 1.4271 1.0964 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 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 8 8 9 5 5 7 5 3 20 20 38 3 3 10 2 2 2 14 14 21 2 2 2 15 15 23 4 4 7 1 1 2 3 3 16 7 7 7 25 25 26 8 8 8 28 28 29 9 9 9 31 31 32 12 12 18 12 12 19 16 16 20 17 17 20 6 6 18 2 2 2 3 3 3 4 5 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 9 11 11 7 12 12 10 4 38 39 39 10 13 13 14 21 22 21 22 22 15 23 24 23 24 24 7 11 11 2 10 10 16 17 17 25 26 27 26 27 27 28 29 30 29 30 30 31 32 33 32 33 33 18 34 34 19 35 35 20 36 36 20 37 37 18 19 19 116.1884 116.7634 126.9995 110.7783 118.47 130.7416 109.9681 105.9941 120.8482 120.9696 118.1734 104.3588 124.8103 130.7576 112.4605 107.9392 107.614 109.4076 110.6557 108.6513 113.0705 109.4292 106.9648 108.978 110.2253 108.0443 108.9004 126.5907 124.4578 120.5762 118.6503 120.7734 121.4786 118.9611 119.5211 111.3564 111.4151 108.8499 108.3341 110.7828 105.9778 111.4498 109.8834 110.3191 108.7066 108.0363 108.365 111.6514 109.7385 110.0085 109.1236 108.0803 108.1564 120.3189 120.2505 119.4173 120.2944 119.0847 120.6182 120.6889 119.5308 119.7739 120.7685 119.5744 119.657 120.8569 120.7489 118.3939 -DE/DX = 0.0|-DE/DX = 0.0|-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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 9 9 9 11 11 11 8 8 8 11 11 11 8 8 9 9 7 12 5 5 12 12 5 5 7 7 10 5 5 38 38 39 39 3 3 13 13 3 3 3 10 10 10 2 2 2 21 21 21 22 22 22 2 2 2 23 23 23 24 24 24 4 4 7 7 3 3 17 17 3 3 16 16 12 12 34 34 12 12 35 35 16 16 36 36 17 17 37 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 4 4 4 6 6 6 6 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 12 12 12 12 12 12 12 12 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 8 8 8 8 8 8 9 9 9 9 9 9 11 11 11 11 5 5 7 7 7 7 12 12 12 12 5 10 10 20 20 20 20 10 10 10 10 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 11 11 11 11 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 14 21 22 14 21 22 15 23 24 15 23 24 1 10 1 10 4 4 10 13 10 13 16 17 16 17 3 7 11 18 19 18 19 4 11 4 11 25 26 27 25 26 27 28 29 30 28 29 30 28 29 30 31 32 33 31 32 33 31 32 33 1 2 1 2 18 34 18 34 19 35 19 35 20 36 20 36 20 37 20 37 6 19 6 19 6 18 6 89.6129 -149.6051 -32.5098 -88.0266 32.7555 149.8507 85.4276 -152.9004 -36.0923 -97.2117 24.4604 141.2684 2.666 -177.2316 -174.6815 5.4209 -0.0693 178.8991 -0.0375 177.1347 -178.8406 -1.6684 140.6538 -37.0578 -40.6192 141.6692 0.15 -0.18 177.2994 -178.9632 0.8392 -0.0635 179.7389 0.1277 -177.4179 -176.807 5.6474 -31.8811 89.1936 -154.2978 144.5014 -94.4239 22.0847 -57.7827 62.7834 -177.7973 -177.7175 -57.1514 62.2679 62.6007 -176.8332 -57.4139 -54.6058 66.5196 -174.5998 -176.5314 -55.4059 63.4747 65.0583 -173.8163 -54.9356 -164.4868 15.4127 12.6208 -167.4797 -179.113 -0.4472 -1.4139 177.2519 178.7037 -0.7055 0.9464 -178.4628 0.8592 179.9394 -177.8177 1.2625 0.079 179.9601 179.479 -0.6398 179.9711 0.1642 0.8931 -178.9138 179.5598 -0.633 -0.3212 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 254.18269999999984 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1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S 1.13248 0.85921 0.97155 0.85957 1.26440 1.03169 1.09420 0.40637 0.33500 0.29233 1.15922 0.83106 0.82432 0.68135 0.96671 1.11450 0.99177 0.09014 0.34454 0.11365 1.15920 0.83076 0.84796 0.68876 1.03018 0.99746 1.07990 0.12066 0.13960 0.33019 1.15998 0.82995 0.90674 0.82530 0.91023 1.02941 0.92160 0.03887 0.20654 0.26459 1.16015 0.82984 0.92071 0.86323 0.94044 0.96046 0.90467 0.08452 0.18501 0.23986 1.15903 0.83142 0.80989 0.75843 0.95901 0.98254 1.21236 0.21876 0.21763 0.55482 1.17424 0.81397 0.75943 0.28629 0.85523 0.89626 0.87178 -0.00442 -0.01158 0.13683 1.17425 0.81429 0.73580 0.60710 0.78780 0.90209 0.97430 0.08428 0.08956 0.19530 1.17427 0.81424 0.73581 0.61845 0.95130 0.87066 0.83598 0.19460 0.07186 0.10276 1.17415 0.81377 0.76250 0.38079 0.94721 0.86548 0.86951 0.00792 0.06194 0.23247 1.17442 0.81390 0.79044 0.21625 0.90509 0.80059 0.82825 0.10797 0.14463 0.05064 1.17418 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0.19594 0.49745 0.19628 5.0460 -2.5508 -6.4662 8.5896 -80.1028 -115.6619 -129.3513 -5.8330 7.7484 -3.3697 28.2692 -7.2899 -20.9793 -5.8330 7.7484 -3.3697 234.9660 -11.5931 7.7833 49.5479 1.0490 -77.7994 14.7028 4.3182 -7.1023 -9.5977 -6125.7797 -1147.2312 -701.6651 -114.4579 -240.2833 -23.3930 -21.9389 12.3922 4.1459 -1420.3098 -1598.1652 -330.9200 9.7671 -19.2343 -17.8423 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 254.18269999999984 AuxInfo=1/0/N:14,15,13,8,9,18,19,16,17,7,20,12,10,11,6,4,5,2,3,1/E:(1,2)(4,5)(6,7)(8,9)/CRV:6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,16.2,17.2,20.1/rA:39O1NNN2N2NC3CCC3C3C3CCCC3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;;s3s4;;s3;s2;s2;s4s7;s1s2s10;s3;s7;s8;s9;s12;s12;s16;s17;s6s18s19;s8;s8;s9;s9;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s17;s18;s19;s6;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.322419 0.000000 4.231925 4.695500 0.000000 3.695048 3.052371 2.215060 0.000000 4.610859 4.352448 1.434240 1.338484 0.000000 9.493559 10.356891 5.674606 7.710879 6.458507 0.000000 2.920252 3.809985 1.384492 2.294211 2.320070 6.680058 0.000000 2.719525 1.485292 6.050703 4.522258 5.813607 11.670749 5.016082 0.000000 3.722660 1.484301 4.959962 2.914928 4.211857 10.547251 4.440269 2.520941 0.000000 2.390455 2.501880 2.213408 1.402363 2.245031 7.865054 1.417406 3.838345 3.046367 0.000000 1.286451 1.386904 3.658178 2.584392 3.684015 9.235034 2.572983 2.446389 2.569901 1.490270 0.000000 5.470756 6.121189 1.433474 3.559161 2.464148 4.241564 2.561680 7.457665 6.361478 3.631024 5.039752 0.000000 2.970400 4.601725 2.555211 3.764999 3.762962 6.734070 1.498084 5.520037 5.523171 2.650633 3.242093 3.178682 0.000000 3.328102 2.518440 6.749613 5.413441 6.639415 12.224002 5.645303 1.544054 3.352423 4.626325 3.276643 8.099327 5.929999 0.000000 4.606272 2.525578 5.488207 3.305959 4.513791 10.958979 5.173240 3.319868 1.542904 3.785942 3.490532 6.847568 6.384767 4.486288 0.000000 5.855641 6.929513 2.485663 4.646137 3.682521 3.735281 3.177917 8.145911 7.386608 4.449288 5.704124 1.415716 3.238335 8.804957 7.842017 0.000000 6.620496 6.954902 2.455313 4.172847 2.913665 3.733856 3.716927 8.365183 6.937563 4.572993 6.032461 1.416696 4.428380 8.940298 7.401469 2.447001 0.000000 7.227739 8.316924 3.767583 5.927227 4.838774 2.451882 4.552615 9.543492 8.720895 5.826618 7.099204 2.447590 4.490211 10.163939 9.155075 1.405989 2.823772 0.000000 7.860564 8.336429 3.745429 5.560117 4.277857 2.451590 4.943743 9.730242 8.341073 5.919988 7.364718 2.446225 5.414044 10.281633 8.776101 2.822550 1.403777 2.450588 0.000000 8.148388 8.965377 4.281557 6.333811 5.102187 1.393090 5.306549 10.284779 9.166974 6.473513 7.851990 2.848492 5.460497 10.860499 9.595410 2.461016 2.461088 1.425946 1.427115 0.000000 2.353140 2.105076 6.145998 4.864466 6.085097 11.659113 5.005931 1.102821 3.381748 3.993848 2.539493 7.508082 5.312102 2.175306 3.973031 8.017737 8.555961 9.416079 9.877589 10.287730 0.000000 3.721840 2.103128 6.748224 4.982627 6.314552 12.415686 5.838840 1.105881 2.577363 4.554677 3.298061 8.177054 6.484829 2.193570 2.960301 8.923879 9.022758 10.324144 10.407780 11.023338 1.794228 0.000000 3.972972 2.121209 4.274122 2.274424 3.441210 9.714408 3.963890 3.404849 1.100047 2.681704 2.723918 5.611759 5.166605 4.037044 2.166698 6.753014 6.040649 8.029792 7.437729 8.352035 4.207748 3.635878 0.000000 4.344042 2.095264 5.902674 3.925964 5.179637 11.436076 5.335274 2.585226 1.107863 3.988989 3.340985 7.284182 6.308751 3.005741 2.188558 8.338351 7.791584 9.660175 9.189962 10.064705 3.634716 2.464149 1.786744 0.000000 3.999276 5.521964 2.757442 4.384803 4.109141 5.988540 2.160623 6.482164 6.325783 3.462930 4.210185 2.915739 1.104193 6.758181 7.243565 2.846087 4.020975 3.893161 4.823323 4.788286 6.339999 7.460395 5.831432 7.070720 0.000000 3.193106 5.064703 3.093158 4.318011 4.297576 6.850703 2.162729 5.862984 6.094276 3.221321 3.679500 3.570526 1.105993 6.418529 6.781562 3.252728 4.942169 4.461532 5.811475 5.633930 5.461151 6.794931 5.862753 6.940857 1.791858 0.000000 2.365507 4.196882 3.390767 4.111775 4.405109 7.737000 2.125690 4.904327 5.277075 2.808341 2.903049 4.177335 1.099831 5.112161 6.303178 4.325900 5.340360 5.545714 6.371661 6.479496 4.683725 5.944704 5.047046 5.925827 1.814026 1.761395 0.000000 4.053584 2.786864 6.913768 5.448128 6.661650 12.359297 5.947018 2.203530 3.141809 4.868141 3.718268 8.255865 6.379280 1.105769 4.386355 9.103016 8.943108 10.435534 10.296382 11.001376 3.104687 2.572642 3.718132 2.493708 7.117898 7.004555 5.613560 0.000000 2.863744 2.800133 6.367697 5.369903 6.479574 11.646641 5.171741 2.181464 3.846783 4.380904 3.088391 7.637326 5.225903 1.102879 5.117454 8.253705 8.522579 9.577727 9.811617 10.310839 2.492237 3.101973 4.315329 3.677401 5.986514 5.746062 4.305789 1.794805 0.000000 4.099873 3.468617 7.785220 6.451750 7.694580 13.245458 6.637468 2.189186 4.274203 5.644217 4.231621 9.131722 6.818807 1.105753 5.230500 9.774152 10.013903 11.137046 11.348410 11.885527 2.533375 2.522691 5.055690 3.831620 7.665131 7.217529 5.947601 1.789570 1.790948 0.000000 4.771710 2.776505 6.301390 4.200288 5.437236 11.824912 5.839153 3.080275 2.205032 4.453965 3.857129 7.682386 6.921166 4.358421 1.105749 8.570491 8.344345 9.914163 9.714957 10.454697 3.619311 2.428658 3.098771 2.585120 7.862819 7.206239 6.749841 4.397613 5.126417 4.904087 0.000000 4.507906 2.836605 4.823117 2.725312 3.812639 10.168263 4.651825 3.847506 2.178142 3.368526 3.392517 6.127543 5.939462 5.139216 1.102271 7.068081 6.718171 8.357038 8.058021 8.819143 4.281285 3.667752 2.469646 3.095679 6.793818 6.241005 6.030930 5.173069 5.616779 5.934237 1.798966 0.000000 5.627970 3.469124 6.074724 3.863585 4.932815 11.354126 5.939924 4.227562 2.184303 4.588975 4.458188 7.365249 7.232615 5.219863 1.105887 8.464844 7.734081 9.719319 9.084779 10.020423 4.983849 3.758856 2.527931 2.495812 8.014486 7.698611 7.190775 4.919685 5.906869 5.940569 1.790162 1.788209 0.000000 5.297601 6.640264 2.729551 4.718625 3.998930 4.613318 2.985032 7.734181 7.287845 4.271055 5.340826 2.182130 2.760941 8.435565 7.729117 1.094027 3.441240 2.164421 3.916098 3.447042 7.470163 8.539083 6.798103 8.256250 2.586041 2.444843 3.837227 8.858357 7.861932 9.339555 8.341914 6.954041 8.466345 0.000000 6.684614 6.663581 2.659239 3.833877 2.625249 4.623160 3.914634 8.115236 6.434956 4.473456 5.922841 2.170052 4.857953 8.658123 6.897988 3.432980 1.093573 3.917199 2.174908 3.455111 8.441092 8.699328 5.457443 7.223157 4.561467 5.509209 5.643591 8.537398 8.328126 9.753862 7.907642 6.293823 7.102491 4.339012 0.000000 7.728713 9.025204 4.650209 6.799626 5.783242 2.696023 5.259942 10.171823 9.544550 6.576147 7.749862 3.437471 4.965321 10.798676 9.962332 2.167568 3.920053 1.096355 3.447889 2.188142 9.942239 10.978752 8.920133 10.497142 4.367002 4.733877 5.992216 11.152189 10.168665 11.725017 10.656259 9.142590 10.586577 2.483813 5.013401 0.000000 8.759448 9.058799 4.619873 6.226509 4.937846 2.693000 5.855037 10.483212 8.922466 6.724411 8.179964 3.436801 6.396749 10.995212 9.339703 3.918913 2.166082 3.447003 1.096393 2.187959 10.710707 11.120391 7.956736 9.718853 5.784951 6.861192 7.307180 10.919635 10.557235 12.080294 10.328594 8.656334 9.535569 5.012371 2.501931 4.359310 0.000000 10.206774 10.917467 6.251241 8.180410 6.890770 1.015721 7.339492 12.273183 10.993427 8.453662 9.861689 4.840890 7.497020 12.800751 11.395599 4.559479 4.062917 3.375042 2.667269 2.103213 12.333613 12.989020 10.102668 11.849577 6.737649 7.702365 8.477118 12.860828 12.249589 13.846484 12.310227 10.625866 11.705534 5.508041 4.783047 3.708536 2.475807 0.000000 9.869866 10.909227 6.263376 8.365281 7.153698 1.015686 7.158940 12.170504 11.203935 8.409822 9.724243 4.843892 7.049644 12.734411 11.610077 4.068094 4.560346 2.670567 3.375956 2.104406 12.076377 12.944193 10.422573 12.114929 6.293686 7.033846 8.052916 12.940833 12.117110 13.724536 12.427219 10.793944 12.067104 4.773716 5.518146 2.482475 3.705879 1.742836 0.000000 0.9819070 0.1372663 0.1252178 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= 230 230 230 230 231 MxSgAt= 39 MxSgA2= 39. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 12561 NPrTT= 64023 LenC2= 10527 LenP2D= 33426. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 238 RedAO= T EigKep= 5.16D-04 NBF= 238 NBsUse= 238 1.00D-06 EigRej= -1.00D+00 NBFU= 238 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= 227 227 227 227 227 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 0 1 -892.243307287240 -891.649522213126 0.593785074113 -892.292389050670 -0.642866837543 -892.550289151057 -0.257900100387 -892.587671562714 -0.037382411657 -892.654623922464 -0.066952359750 -892.658390320154 -0.003766397690 -892.659177622312 -0.000787302158 -892.659402734143 -0.000225111831 -892.659417317452 -0.000014583309 -892.659421608972 -0.000004291520 -892.659486534518 -0.000064925546 -892.659486599712 -0.000000065194 -892.659486785867 -0.000000186155 -892.659486968469 -0.000000182602 -892.659487017976 -0.000000049507 -892.659487019674 -0.000000001698 -892.659487019782 -0.000000000107 -892.659487019827 -0.000000000045 -892.659487019815 0.000000000012 -892.659487020 20 8.897656040286e+02 -5.147805270602e+03 1.831246000649e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=411478145. IVT= 192844 IEndB= 192844 NGot= 2818572288 MDV= 2413919984 LenX= 2413919984 LenY= 2413862899 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= 28441 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.98524296e+00 -1.00357863e+00 -2.54401619e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 8 7 7 7 7 7 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 -0.016480341 -0.021242761 0.028285679 0.019099430 -0.002864984 0.012400796 -0.004831326 -0.016872803 -0.003838431 -0.012715469 0.023693848 0.009795711 0.011177991 0.045182992 0.019830616 -0.014442012 0.002036658 0.003055326 0.008059612 -0.019932621 -0.009715249 -0.003453673 -0.004021324 0.011811308 0.007285424 0.002921622 0.002772727 0.005952110 0.004975502 -0.010436064 -0.044794114 0.003880537 -0.030867611 0.012561762 -0.001777110 -0.003669058 -0.018820290 -0.009383779 -0.010404071 -0.002241218 -0.007101584 -0.004251236 -0.001360903 0.009392752 -0.002570476 0.016157050 -0.012687588 0.005878044 0.008594618 0.013979665 -0.005080203 -0.007540260 -0.010695929 0.002422005 -0.007266103 0.015092070 0.000842049 0.041784925 -0.007111959 -0.010837685 -0.000435851 0.000547699 0.006238479 -0.002012873 0.005696786 -0.003690743 0.007282971 -0.002191965 -0.000794019 -0.003627913 -0.003475476 -0.004999306 0.007868846 -0.000377412 -0.000627853 0.004328660 -0.006014816 0.002000050 -0.006787865 -0.000934848 0.000294267 0.001551135 -0.000191512 -0.007537543 0.002350175 -0.002804018 0.004402510 -0.006915470 -0.003204160 -0.000885505 -0.006924708 0.001567607 0.000436605 0.004106356 0.000141528 0.005046291 0.001597686 0.005243956 -0.006178811 -0.007467718 -0.001526608 0.001154616 -0.005915050 0.001862202 0.002275359 0.002873404 -0.005030776 0.000014081 0.004013773 0.004078656 -0.001182649 0.003903758 0.001293483 -0.000787626 0.003483470 -0.002143529 -0.000602378 0.045182992 0.011252224 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -892.694889535394 -892.694917749446 -0.000028214053 -892.694917325835 0.000000423611 -892.694917906712 -0.000000580877 -892.694917940316 -0.000000033604 -892.694917951427 -0.000000011112 -892.694917952131 -0.000000000704 -892.694917952260 -0.000000000128 -892.694917952286 -0.000000000026 -892.694917952281 0.000000000005 -892.694917952 10 8.883512259089e+02 -5.065680002397e+03 1.791470301077e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=411478145. IVT= 192844 IEndB= 192844 NGot= 2818572288 MDV= 2413919984 LenX= 2413919984 LenY= 2413862899 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= 28441 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.713336 -14.082985 -14.050145 -14.022131 -14.021952 -14.018936 -9.990374 -9.965637 -9.960195 -9.951480 -9.932229 -9.921144 -9.920091 -9.919555 -9.916340 -9.914421 -9.913119 -9.899265 -9.878017 -9.873126 -0.997742 -0.926845 -0.856242 -0.848718 -0.836506 -0.771605 -0.744745 -0.689918 -0.687593 -0.678786 -0.663911 -0.648887 -0.596022 -0.590114 -0.572171 -0.565168 -0.549935 -0.525624 -0.495004 -0.487814 -0.484340 -0.467649 -0.443096 -0.424275 -0.417985 -0.405606 -0.398184 -0.388407 -0.386090 -0.381429 -0.379627 -0.368391 -0.366003 -0.361119 -0.353540 -0.345053 -0.338883 -0.332904 -0.321767 -0.319074 -0.315223 -0.309364 -0.299584 -0.292210 -0.291582 -0.270511 -0.254825 -0.237399 -0.221088 -0.219994 -0.191445 -0.186199 -0.182420 -0.059860 -0.047573 -0.045668 -0.013888 0.045790 0.062101 0.080172 0.083466 0.093445 0.098857 0.100087 0.102627 0.107486 0.116647 0.118924 0.125024 0.129499 0.142919 0.145514 0.150407 0.150607 0.155613 0.158111 0.162376 0.164654 0.177605 0.180550 0.183084 0.193243 0.199185 0.200819 0.212271 0.215027 0.219985 0.226245 0.226345 0.239045 0.247040 0.249192 0.262966 0.269353 0.271121 0.274920 0.277166 0.287164 0.288580 0.296143 0.297166 0.299300 0.314543 0.316269 0.318456 0.329200 0.337268 0.347853 0.350569 0.351536 0.360941 0.368562 0.383039 0.383434 0.385798 0.391443 0.402504 0.403695 0.412738 0.420467 0.425053 0.431085 0.434789 0.437671 0.438608 0.452989 0.462833 0.465734 0.483776 0.490334 0.495251 0.496979 0.508932 0.516464 0.525860 0.540814 0.552236 0.565458 0.582097 0.609673 0.614854 0.624092 0.635877 0.643407 0.654443 0.688045 0.694000 0.696316 0.712599 0.730340 0.739814 0.794857 0.801668 0.817890 0.835548 0.853029 0.872336 0.877381 0.890727 0.892976 0.915624 0.920759 0.926943 0.947491 0.964234 0.971061 0.973787 0.987838 1.007207 1.024984 1.039631 1.045791 1.060019 1.082829 1.097895 1.103103 1.115287 1.122757 1.135078 1.146297 1.153775 1.172780 1.180931 1.185670 1.203988 1.209810 1.225080 1.285073 1.301331 1.347348 1.358329 1.382500 1.447709 1.456792 1.487530 1.528634 1.552431 1.738177 22.271994 22.356346 22.522303 22.529369 22.545862 22.566045 22.595491 22.612885 22.634315 22.639057 22.658684 22.695277 22.716793 22.765362 31.418204 31.470323 31.498265 31.537164 31.583591 41.591090 29.117851 22.043754 22.047971 22.045226 22.046997 22.046258 15.957211 15.957912 15.955336 15.956103 15.952019 15.954754 15.958760 15.958852 15.954639 15.955028 15.955053 15.955548 15.957275 15.957135 1.909937 2.375581 1.863372 2.044779 2.082658 1.669983 1.809041 1.594763 1.528874 1.707924 1.613148 1.575328 1.602959 1.768121 1.507639 1.427066 1.576491 1.602593 1.507642 1.354588 1.509330 1.464021 1.362958 1.262507 1.280486 1.284798 1.352459 1.377868 1.187571 1.308455 1.191613 1.245974 1.299287 1.127907 1.116499 1.483108 1.483355 1.543147 1.317568 1.248010 1.394369 1.359029 1.326880 1.171511 1.236459 1.868791 1.624567 1.146283 2.126997 1.668489 2.100548 2.265355 1.583245 1.895279 1.405205 2.064870 1.870685 1.291576 2.077485 1.298990 2.079133 1.227895 1.520501 1.084495 1.143395 1.575339 1.283490 1.568741 1.548006 1.455539 1.628349 1.185435 1.467738 1.607157 1.340189 1.171525 1.359658 1.306787 1.140434 1.262756 1.364417 1.377046 1.347613 1.608811 1.450616 1.388266 1.144225 1.318849 1.750737 1.606661 1.470943 1.373653 1.332378 1.893481 1.207956 1.383802 1.432658 1.269885 1.698370 1.345657 1.380021 1.954208 1.578938 1.587908 1.905203 1.631629 1.492026 1.873359 1.897011 1.950198 2.074005 1.659473 2.221009 1.517074 1.842787 2.118120 2.027334 1.866251 1.911646 2.294082 2.265915 2.470063 1.954795 2.141970 2.018835 2.246319 1.944038 2.272370 2.269323 2.076712 1.813676 1.875965 2.160538 2.281783 2.490990 2.336774 2.086591 2.461282 2.104175 2.601252 2.145150 2.628981 2.598286 2.058696 2.664358 2.069277 2.266720 2.159329 2.320153 2.264210 2.328926 2.775664 2.547635 2.410688 2.446900 2.629899 2.774602 2.511444 2.897025 3.031448 2.781029 2.924259 2.889791 2.939065 2.925865 2.949845 2.972933 2.889700 2.936252 2.794023 3.064870 2.826229 2.813967 2.597869 2.652783 2.653607 2.670151 2.637907 2.533915 2.558142 2.816598 2.787367 2.755467 2.704103 2.720824 2.839564 2.722030 2.810682 2.985458 3.171224 3.230671 3.494774 2.966639 3.190079 3.718163 3.936117 4.245244 5.193172 57.411448 57.415096 57.408362 57.410097 57.409444 57.407126 57.402628 57.390323 57.383663 57.386136 57.383382 57.398063 57.393799 57.382296 80.099024 80.064782 80.063576 80.071134 80.055412 105.843840 8.883512259089D+02 PT7252.100S 2017-08-29T01:21:15.000+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 O N N N N N 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 -0.246805 -0.117270 -0.224673 -0.093211 -0.088888 -0.703892 0.221977 -0.364771 -0.369916 -0.115734 0.167814 0.435273 -0.799501 -0.675205 -0.667627 -0.306053 -0.382543 -0.464766 -0.418412 0.547192 0.261487 0.214191 0.231233 0.218743 0.262533 0.250593 0.255206 0.205147 0.249672 0.220407 0.211815 0.270595 0.210534 0.250559 0.277590 0.230921 0.232659 0.306851 0.306275 0.00000 -14.01894 -9.99037 -9.96564 -9.96019 -9.95148 -9.93223 -9.92114 -9.92009 -9.91956 -9.91634 -9.91442 -9.91312 -9.89927 -9.87802 -9.87313 -0.99774 -0.92685 -0.85624 -0.84872 -0.83651 -0.77161 -0.74474 -0.68992 -0.68759 -0.67879 -0.66391 -0.64889 -0.59602 -0.59011 -0.57217 -0.56517 -0.54993 -0.52562 -0.49500 -0.48781 -0.48434 -0.46765 -0.44310 -0.42428 -0.41798 -0.40561 -0.39818 -0.38841 -0.38609 -0.38143 -0.37963 -0.36839 -0.36600 -0.36112 -0.35354 -0.34505 -0.33888 -0.33290 -0.32177 -0.31907 -0.31522 -0.30936 -0.29958 -0.29221 -0.29158 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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 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 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18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 O N N N N N 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 -0.317896 -0.133512 -0.312800 -0.116400 -0.082124 -0.693542 0.308980 -0.344238 -0.348431 -0.160039 0.227200 0.428991 -0.749946 -0.668608 -0.665731 -0.316564 -0.362689 -0.419927 -0.405782 0.514723 0.254439 0.205868 0.262360 0.203503 0.235388 0.239658 0.289629 0.206013 0.253520 0.213279 0.201217 0.262456 0.210374 0.245219 0.267756 0.223389 0.223931 0.310447 0.309889 0.00000 2.03245022e+00 -3.92707040e-01 -3.66934812e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 5.1660 -0.9982 -0.9327 5.3435 -67.0716 -125.0904 -116.3108 -10.8024 4.0683 -4.3794 35.7526 -22.2662 -13.4865 -10.8024 4.0683 -4.3794 275.6204 27.8966 116.3276 18.3666 16.7588 12.8713 10.7229 14.0691 38.0954 -28.9557 -6567.7029 -1312.4005 -512.4168 -41.0325 -274.9077 71.3938 90.9597 -261.3711 73.0604 -1816.7442 -1631.7057 -285.6801 -127.0591 -54.8384 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-0.000004464 0.000005560 0.000000445 -0.000002130 0.000001498 -0.000002636 -0.000003687 0.000005959 -0.000008289 0.000009073 0.000003801 0.000010865 -0.000004327 -0.000006546 -0.000004644 -0.000003210 0.000007336 -0.000003230 0.000003630 0.000005612 0.000001726 0.000001664 0.000007873 0.000003631 -0.000002749 -0.000003750 -0.000006860 -0.000000877 -0.000002009 0.000000134 -0.000003864 0.000004436 0.000007517 0.000002020 -0.000000899 0.000000183 -0.000002711 -0.000000865 0.000003819 0.000002732 -0.000003238 0.000003528 -0.000003814 0.000000003 0.000004573 -0.000003996 -0.000004049 0.000005683 0.000000140 -0.000004676 254.18269999999984 AuxInfo=1/0/N:14,15,13,8,9,18,19,16,17,7,20,12,10,11,6,4,5,2,3,1/E:(1,2)(4,5)(6,7)(8,9)/CRV:6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,16.2,17.2,20.1/rA:39O1NNN2N2NC3CCC3C3C3CCCC3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;;s3s4;;s3;s2;s2;s4s7;s1s2s10;s3;s7;s8;s9;s12;s12;s16;s17;s6s18s19;s8;s8;s9;s9;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s17;s18;s19;s6;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2159 CBGUSER 000115987 EM64L-G09RevD.01 29-Aug-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 111 C1[X(C14H19N5O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 254.18269999999984 0 1 AuxInfo=1/0/N:14,15,13,8,9,18,19,16,17,7,20,12,10,11,6,4,5,2,3,1/E:(1,2)(4,5)(6,7)(8,9)/CRV:6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,16.2,17.2,20.1/rA:39O1NNN2N2NC3CCC3C3C3CCCC3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;;s3s4;;s3;s2;s2;s4s7;s1s2s10;s3;s7;s8;s9;s12;s12;s16;s17;s6s18s19;s8;s8;s9;s9;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s17;s18;s19;s6;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-19889.inp" -scrdir="/scratch/" chk=000115987-Freq.chk nprocshared=12 mem=21GB #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 000115987 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 16 14 14 14 14 14 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 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 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 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 2 2 2 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000260 0.000058 0.075093 0.014155 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -7.724521e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1493.1635764095 238 556 238 73 73 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 254.18269999999984 AuxInfo=1/0/N:14,15,13,8,9,18,19,16,17,7,20,12,10,11,6,4,5,2,3,1/E:(1,2)(4,5)(6,7)(8,9)/CRV:6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,16.2,17.2,20.1/rA:39O1NNN2N2NC3CCC3C3C3CCCC3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;;s3s4;;s3;s2;s2;s4s7;s1s2s10;s3;s7;s8;s9;s12;s12;s16;s17;s6s18s19;s8;s8;s9;s9;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s17;s18;s19;s6;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.322419 0.000000 4.231925 4.695500 0.000000 3.695047 3.052370 2.215060 0.000000 4.610860 4.352448 1.434240 1.338484 0.000000 9.493560 10.356891 5.674606 7.710879 6.458507 0.000000 2.920252 3.809985 1.384492 2.294210 2.320070 6.680057 0.000000 2.719525 1.485293 6.050703 4.522259 5.813608 11.670749 5.016082 0.000000 3.722660 1.484300 4.959962 2.914928 4.211857 10.547251 4.440269 2.520941 0.000000 2.390454 2.501879 2.213409 1.402362 2.245032 7.865054 1.417407 3.838345 3.046367 0.000000 1.286451 1.386903 3.658178 2.584391 3.684016 9.235034 2.572984 2.446389 2.569900 1.490270 0.000000 5.470757 6.121189 1.433475 3.559161 2.464149 4.241563 2.561680 7.457666 6.361479 3.631025 5.039752 0.000000 2.970400 4.601725 2.555211 3.764998 3.762962 6.734070 1.498084 5.520036 5.523170 2.650633 3.242093 3.178682 0.000000 3.328102 2.518440 6.749613 5.413440 6.639415 12.224002 5.645303 1.544053 3.352423 4.626325 3.276643 8.099328 5.929998 0.000000 4.606271 2.525577 5.488207 3.305959 4.513792 10.958979 5.173240 3.319868 1.542904 3.785941 3.490532 6.847569 6.384767 4.486288 0.000000 5.855641 6.929513 2.485663 4.646137 3.682521 3.735281 3.177917 8.145911 7.386608 4.449289 5.704124 1.415716 3.238335 8.804957 7.842017 0.000000 6.620496 6.954901 2.455312 4.172847 2.913665 3.733856 3.716926 8.365183 6.937563 4.572992 6.032460 1.416696 4.428379 8.940298 7.401469 2.447001 0.000000 7.227739 8.316924 3.767583 5.927226 4.838774 2.451882 4.552614 9.543492 8.720895 5.826618 7.099205 2.447590 4.490211 10.163938 9.155075 1.405989 2.823772 0.000000 7.860565 8.336429 3.745429 5.560117 4.277857 2.451590 4.943743 9.730243 8.341073 5.919988 7.364718 2.446225 5.414045 10.281633 8.776101 2.822551 1.403777 2.450588 0.000000 8.148388 8.965377 4.281557 6.333811 5.102187 1.393090 5.306549 10.284780 9.166974 6.473514 7.851990 2.848491 5.460497 10.860499 9.595410 2.461016 2.461089 1.425946 1.427115 0.000000 2.353140 2.105077 6.145998 4.864466 6.085098 11.659113 5.005931 1.102821 3.381747 3.993848 2.539493 7.508083 5.312101 2.175305 3.973031 8.017737 8.555961 9.416079 9.877589 10.287730 0.000000 3.721840 2.103129 6.748224 4.982627 6.314552 12.415686 5.838841 1.105881 2.577363 4.554676 3.298061 8.177054 6.484829 2.193570 2.960301 8.923879 9.022757 10.324144 10.407780 11.023338 1.794228 0.000000 3.972971 2.121208 4.274122 2.274425 3.441210 9.714408 3.963890 3.404849 1.100047 2.681703 2.723917 5.611760 5.166604 4.037044 2.166698 6.753014 6.040649 8.029792 7.437729 8.352036 4.207748 3.635878 0.000000 4.344041 2.095264 5.902673 3.925964 5.179637 11.436076 5.335274 2.585226 1.107863 3.988988 3.340985 7.284182 6.308751 3.005741 2.188558 8.338351 7.791583 9.660174 9.189962 10.064704 3.634716 2.464150 1.786744 0.000000 3.999277 5.521964 2.757442 4.384803 4.109141 5.988539 2.160623 6.482165 6.325783 3.462930 4.210185 2.915738 1.104194 6.758181 7.243565 2.846086 4.020975 3.893160 4.823323 4.788286 6.339999 7.460395 5.831432 7.070720 0.000000 3.193106 5.064703 3.093158 4.318011 4.297577 6.850703 2.162730 5.862984 6.094276 3.221322 3.679500 3.570526 1.105993 6.418529 6.781562 3.252728 4.942169 4.461532 5.811476 5.633931 5.461151 6.794931 5.862753 6.940856 1.791859 0.000000 2.365507 4.196882 3.390768 4.111774 4.405109 7.737000 2.125690 4.904327 5.277075 2.808341 2.903049 4.177336 1.099831 5.112160 6.303178 4.325900 5.340359 5.545714 6.371661 6.479496 4.683725 5.944704 5.047045 5.925827 1.814026 1.761396 0.000000 4.053584 2.786865 6.913768 5.448128 6.661651 12.359297 5.947018 2.203530 3.141808 4.868141 3.718268 8.255866 6.379280 1.105769 4.386354 9.103017 8.943107 10.435534 10.296383 11.001376 3.104687 2.572643 3.718132 2.493708 7.117898 7.004556 5.613560 0.000000 2.863743 2.800134 6.367697 5.369903 6.479574 11.646640 5.171741 2.181464 3.846783 4.380904 3.088391 7.637326 5.225903 1.102879 5.117454 8.253705 8.522578 9.577727 9.811617 10.310839 2.492236 3.101974 4.315329 3.677401 5.986514 5.746062 4.305789 1.794805 0.000000 4.099872 3.468618 7.785220 6.451749 7.694580 13.245457 6.637468 2.189185 4.274202 5.644216 4.231620 9.131723 6.818807 1.105753 5.230499 9.774151 10.013902 11.137046 11.348410 11.885527 2.533374 2.522691 5.055689 3.831620 7.665132 7.217529 5.947601 1.789570 1.790948 0.000000 4.771709 2.776505 6.301390 4.200288 5.437237 11.824912 5.839154 3.080275 2.205032 4.453965 3.857129 7.682387 6.921166 4.358421 1.105748 8.570492 8.344344 9.914163 9.714957 10.454697 3.619312 2.428658 3.098770 2.585120 7.862819 7.206240 6.749841 4.397613 5.126417 4.904087 0.000000 4.507906 2.836605 4.823117 2.725313 3.812639 10.168263 4.651825 3.847506 2.178142 3.368526 3.392517 6.127543 5.939462 5.139215 1.102272 7.068081 6.718170 8.357038 8.058021 8.819143 4.281285 3.667752 2.469646 3.095679 6.793818 6.241005 6.030930 5.173069 5.616779 5.934237 1.798966 0.000000 5.627969 3.469124 6.074723 3.863585 4.932814 11.354125 5.939923 4.227563 2.184303 4.588974 4.458187 7.365249 7.232614 5.219863 1.105887 8.464844 7.734080 9.719319 9.084779 10.020423 4.983848 3.758856 2.527930 2.495812 8.014486 7.698611 7.190775 4.919685 5.906869 5.940569 1.790161 1.788208 0.000000 5.297602 6.640264 2.729551 4.718626 3.998931 4.613318 2.985032 7.734182 7.287846 4.271056 5.340827 2.182131 2.760941 8.435565 7.729118 1.094027 3.441240 2.164421 3.916098 3.447042 7.470163 8.539084 6.798103 8.256250 2.586041 2.444844 3.837228 8.858358 7.861932 9.339555 8.341915 6.954041 8.466345 0.000000 6.684614 6.663580 2.659239 3.833877 2.625248 4.623161 3.914634 8.115236 6.434956 4.473456 5.922841 2.170052 4.857953 8.658123 6.897988 3.432981 1.093573 3.917199 2.174908 3.455112 8.441092 8.699327 5.457443 7.223157 4.561466 5.509210 5.643591 8.537398 8.328126 9.753862 7.907642 6.293823 7.102491 4.339012 0.000000 7.728714 9.025204 4.650210 6.799626 5.783243 2.696022 5.259942 10.171824 9.544551 6.576148 7.749863 3.437471 4.965322 10.798676 9.962333 2.167568 3.920054 1.096356 3.447889 2.188142 9.942240 10.978753 8.920134 10.497143 4.367002 4.733878 5.992216 11.152190 10.168665 11.725017 10.656260 9.142591 10.586577 2.483813 5.013402 0.000000 8.759448 9.058798 4.619873 6.226509 4.937846 2.692999 5.855036 10.483213 8.922466 6.724412 8.179964 3.436801 6.396749 10.995212 9.339703 3.918914 2.166083 3.447002 1.096393 2.187959 10.710707 11.120391 7.956736 9.718853 5.784950 6.861192 7.307181 10.919636 10.557235 12.080294 10.328594 8.656335 9.535569 5.012371 2.501932 4.359310 0.000000 10.206774 10.917466 6.251241 8.180410 6.890769 1.015720 7.339491 12.273183 10.993427 8.453662 9.861689 4.840889 7.497020 12.800751 11.395599 4.559479 4.062917 3.375041 2.667268 2.103213 12.333613 12.989020 10.102668 11.849577 6.737648 7.702365 8.477118 12.860828 12.249589 13.846483 12.310227 10.625866 11.705534 5.508040 4.783047 3.708536 2.475806 0.000000 9.869867 10.909227 6.263377 8.365281 7.153698 1.015686 7.158940 12.170505 11.203935 8.409823 9.724244 4.843892 7.049645 12.734411 11.610077 4.068094 4.560346 2.670567 3.375956 2.104407 12.076377 12.944194 10.422573 12.114929 6.293686 7.033847 8.052916 12.940833 12.117110 13.724536 12.427220 10.793945 12.067104 4.773717 5.518147 2.482475 3.705879 1.742836 0.000000 C14H19N5O 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 0 254.18269999999984 AuxInfo=1/0/N:14,15,13,8,9,18,19,16,17,7,20,12,10,11,6,4,5,2,3,1/E:(1,2)(4,5)(6,7)(8,9)/CRV:6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,16.2,17.2,20.1/rA:39O1NNN2N2NC3CCC3C3C3CCCC3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;;s3s4;;s3;s2;s2;s4s7;s1s2s10;s3;s7;s8;s9;s12;s12;s16;s17;s6s18s19;s8;s8;s9;s9;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s17;s18;s19;s6;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.9819071 0.1372663 0.1252178 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= 64023 LenC2= 10527 LenP2D= 33426. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 238 RedAO= T EigKep= 5.16D-04 NBF= 238 NBsUse= 238 1.00D-06 EigRej= -1.00D+00 NBFU= 238 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= 227 227 227 227 227 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 0 1 -892.284193776596 -891.575486162871 0.708707613725 -892.336822265910 -0.761336103039 -892.660965812237 -0.324143546327 -892.655819334352 0.005146477886 -892.689511221741 -0.033691887390 -892.694612916390 -0.005101694649 -892.694782117007 -0.000169200617 -892.694807565261 -0.000025448254 -892.694816328858 -0.000008763597 -892.694921086900 -0.000104758041 -892.694918662059 0.000002424841 -892.694921690553 -0.000003028494 -892.694921655878 0.000000034674 -892.694921741077 -0.000000085199 -892.694921744542 -0.000000003466 -892.694921744772 -0.000000000230 -892.694921744802 -0.000000000030 -892.694921744815 -0.000000000013 -892.694921745 19 8.883511061492e+02 -5.065679736909e+03 1.791470132606e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=411478541. IVT= 193240 IEndB= 193240 NGot= 2818572288 MDV= 2413919588 LenX= 2413919588 LenY= 2413862503 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= 28441 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= 39. Will process 40 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 2818571656 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=411296855. 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= 28441 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 120 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 117 vectors produced by pass 0 Test12= 1.20D-14 1.00D-09 XBig12= 6.74D+02 1.78D+01. AX will form 117 AO Fock derivatives at one time. 117 vectors produced by pass 1 Test12= 1.20D-14 1.00D-09 XBig12= 2.21D+02 2.71D+00. 117 vectors produced by pass 2 Test12= 1.20D-14 1.00D-09 XBig12= 7.01D-01 9.64D-02. 117 vectors produced by pass 3 Test12= 1.20D-14 1.00D-09 XBig12= 3.22D-04 1.89D-03. 75 vectors produced by pass 4 Test12= 1.20D-14 1.00D-09 XBig12= 3.76D-08 1.56D-05. 8 vectors produced by pass 5 Test12= 1.20D-14 1.00D-09 XBig12= 3.67D-12 1.63D-07. 2 vectors produced by pass 6 Test12= 1.20D-14 1.00D-09 XBig12= 1.30D-15 2.60D-09. InvSVY: IOpt=1 It= 1 EMax= 2.49D-14 Solved reduced A of dimension 553 with 120 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 209.12 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 334.511 5.890 177.754 -2.056 15.973 115.109 540.817 20.623 377.470 -7.286 56.610 196.958 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2572.600S 2017-08-29T01:24:53.000+02:00 -18.71335 -14.08299 -14.05014 -14.02212 -14.02196 -14.01894 -9.99039 -9.96564 -9.96020 -9.95148 -9.93223 -9.92115 -9.92009 -9.91956 -9.91634 -9.91442 -9.91312 -9.89927 -9.87802 -9.87312 -0.99774 -0.92685 -0.85624 -0.84872 -0.83651 -0.77161 -0.74474 -0.68992 -0.68759 -0.67879 -0.66391 -0.64889 -0.59602 -0.59011 -0.57217 -0.56517 -0.54994 -0.52562 -0.49500 -0.48782 -0.48434 -0.46765 -0.44310 -0.42428 -0.41799 -0.40561 -0.39819 -0.38841 -0.38609 -0.38143 -0.37963 -0.36839 -0.36600 -0.36112 -0.35354 -0.34505 -0.33888 -0.33291 -0.32177 -0.31907 -0.31522 -0.30937 -0.29959 -0.29221 -0.29158 -0.27051 -0.25482 -0.23740 -0.22108 -0.21999 -0.19145 -0.18621 -0.18242 -0.05986 -0.04757 -0.04567 -0.01389 0.04579 0.06210 0.08017 0.08346 0.09344 0.09885 0.10010 0.10263 0.10750 0.11665 0.11893 0.12503 0.12949 0.14292 0.14551 0.15040 0.15061 0.15560 0.15811 0.16237 0.16465 0.17761 0.18055 0.18309 0.19324 0.19918 0.20082 0.21227 0.21503 0.21998 0.22624 0.22635 0.23903 0.24702 0.24919 0.26297 0.26936 0.27112 0.27492 0.27715 0.28717 0.28859 0.29614 0.29718 0.29930 0.31455 0.31626 0.31844 0.32918 0.33727 0.34786 0.35057 0.35155 0.36093 0.36854 0.38304 0.38345 0.38578 0.39144 0.40250 0.40369 0.41276 0.42047 0.42506 0.43109 0.43479 0.43767 0.43859 0.45300 0.46281 0.46574 0.48381 0.49029 0.49527 0.49702 0.50893 0.51644 0.52586 0.54080 0.55221 0.56543 0.58211 0.60967 0.61483 0.62406 0.63588 0.64337 0.65442 0.68804 0.69401 0.69634 0.71259 0.73031 0.73981 0.79485 0.80170 0.81790 0.83552 0.85304 0.87233 0.87736 0.89073 0.89297 0.91561 0.92077 0.92695 0.94748 0.96424 0.97107 0.97378 0.98784 1.00723 1.02500 1.03957 1.04579 1.06003 1.08282 1.09790 1.10310 1.11529 1.12276 1.13507 1.14629 1.15376 1.17279 1.18091 1.18565 1.20398 1.20981 1.22509 1.28507 1.30132 1.34734 1.35833 1.38249 1.44770 1.45679 1.48752 1.52862 1.55244 1.73818 22.27199 22.35634 22.52230 22.52937 22.54586 22.56604 22.59548 22.61288 22.63431 22.63905 22.65868 22.69527 22.71679 22.76536 31.41821 31.47032 31.49826 31.53716 31.58360 41.59107 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 O N N N N N 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 -0.317863 -0.133561 -0.312848 -0.116410 -0.082109 -0.693495 0.308954 -0.344232 -0.348207 -0.160006 0.227127 0.429053 -0.749952 -0.668501 -0.665783 -0.316571 -0.362733 -0.419879 -0.405754 0.514639 0.254401 0.205875 0.262282 0.203469 0.235396 0.239673 0.289651 0.205991 0.253468 0.213263 0.201225 0.262475 0.210372 0.245198 0.267775 0.223364 0.223923 0.310446 0.309887 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 O N N N N N C C C C C C C C C C C C C C -0.317863 -0.133561 -0.312848 -0.116410 -0.082109 -0.073162 0.308954 0.116044 0.117544 -0.160006 0.227127 0.429053 0.014767 0.004221 0.008288 -0.071373 -0.094958 -0.196516 -0.181832 0.514639 0.00000 -2.01934672e+00 -2.20927582e-01 5.42152540e-01 3.34510933e+02 5.89027262e+00 1.77753547e+02 -2.05639514e+00 1.59728252e+01 1.15109140e+02 -10.6688 -4.3367 -3.3575 -0.0008 -0.0007 -0.0003 19.0754 29.6639 46.4904 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 18.7517 29.6317 46.4814 57.1591 70.3352 83.5530 94.3639 133.2388 145.9786 152.6919 177.9040 205.0754 215.7103 223.0395 242.4599 263.7713 288.2880 318.0931 326.6064 351.9801 379.7869 380.0103 392.9719 410.6350 411.6950 418.6338 454.9517 496.9418 520.1899 552.4162 618.0338 630.7251 644.6720 646.3738 663.0144 686.7498 720.0267 752.6419 773.0157 777.1074 808.2032 819.2528 825.6943 853.3696 908.1675 937.2702 941.0818 953.6533 958.3088 995.0968 1005.2927 1019.5832 1033.1923 1047.7302 1071.6774 1078.4767 1084.6341 1099.4307 1133.3254 1168.6573 1184.6124 1192.9974 1208.9588 1214.5462 1252.3939 1299.2755 1310.2425 1316.7071 1330.4895 1341.5592 1358.2413 1378.7193 1384.2231 1386.9669 1405.0703 1409.3585 1428.6511 1437.9105 1446.2969 1451.3088 1463.9882 1464.6198 1471.1366 1482.1018 1482.9759 1485.3982 1519.2735 1529.3664 1546.1409 1583.9122 1634.4613 1647.7170 2982.6162 2983.3804 2988.8494 2992.3859 3008.6227 3067.7918 3067.9698 3070.3646 3084.2466 3094.7445 3103.2733 3107.4068 3123.1173 3129.2815 3132.2195 3167.1026 3175.3187 3565.8316 3705.2707 3.8760 4.3455 3.8442 3.8623 4.3922 3.5312 3.0651 3.8129 1.3907 3.7356 1.8008 1.1637 2.6721 1.6136 3.4209 4.2303 3.3400 3.0784 2.8226 3.4012 1.3889 1.1213 2.6919 3.4143 2.9271 4.6163 3.8459 3.7848 2.7166 3.9177 5.0277 6.4277 5.6674 5.7802 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