Gaussian 09 GINC-KIMIK2032 CBGUSER 000052106 EM64L-G09RevD.01 18-May-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 270.17549999999983 0 1 AuxInfo=1/0/N:21,8,9,20,19,17,18,15,16,14,12,6,13,7,10,11,5,3,4,1,2/E:(2,3)(6,7)(8,9)/CRV:1.2,4.2,5.3,6.3,7.3,8.3,9.3,13.3,15.3,16.3,18.1,19.1/rA:40OOO1O1NCCCCC3C3CC3CC3C3C3C3C3C2C2HHHHHHHHHHHHHHHHHHH/rB:;;;;;s5s6;s6;s6;s1s3s7;s2s4s5;s2;s12;s1;s13;s13;s15;s16;s17s18;s14;s20;s6;s7;s8;s8;s8;s9;s9;s9;s5;s12;s12;s14;s14;s15;s16;s17;s18;s19;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-15143.inp" -scrdir="/scratch/" chk=000052106.chk nprocshared=4 mem=7GB #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 000052106 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 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 1 1 2 2 3 4 5 5 5 6 6 6 6 7 7 8 8 8 9 9 9 12 12 12 13 13 14 14 14 15 15 16 16 17 17 18 18 19 20 21 10 14 11 12 10 11 7 11 30 7 8 9 22 10 23 24 25 26 27 28 29 13 31 32 15 16 20 33 34 17 35 18 36 19 37 19 38 39 21 40 1.3627 1.4314 1.3665 1.4321 1.2268 1.2266 1.442 1.3806 1.0153 1.5441 1.5317 1.5324 1.0985 1.5248 1.0982 1.0951 1.0954 1.095 1.0957 1.0944 1.0946 1.5004 1.0972 1.0972 1.3906 1.3903 1.4633 1.096 1.0961 1.3948 1.0865 1.395 1.0865 1.3948 1.0861 1.395 1.0861 1.086 1.2005 1.0649 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 11 7 7 11 7 7 7 8 8 9 5 5 5 6 6 10 6 6 6 24 24 25 6 6 6 27 27 28 1 1 3 2 2 4 2 2 2 13 13 31 12 12 15 1 1 1 20 20 33 13 13 17 13 13 18 15 15 19 16 16 19 17 17 18 1 2 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 14 12 11 30 30 8 9 22 9 22 22 6 10 23 10 23 23 24 25 26 25 26 26 27 28 29 28 29 29 3 7 7 4 5 5 13 31 32 31 32 32 15 16 16 20 33 34 33 34 34 17 35 35 18 36 36 19 37 37 19 38 38 18 39 39 115.7794 115.8445 123.8119 118.7878 117.3037 111.236 113.2766 107.7685 109.9378 107.453 106.8834 112.8661 111.4249 106.6766 111.2865 108.7878 105.3767 110.7991 110.5188 111.8876 107.6289 108.2252 107.6204 110.4134 111.4842 111.8058 107.2474 107.5729 108.1213 125.0785 112.2448 122.6765 124.5918 109.7674 125.6408 109.0507 109.7055 109.6932 110.2201 110.2244 107.934 119.6719 119.6911 120.637 110.5034 109.0814 109.0751 109.6831 109.6781 108.7897 119.684 120.9274 119.3884 119.6788 120.9386 119.3825 119.9995 120.0045 119.996 119.9959 120.0106 119.9935 120.0049 120.0011 119.994 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A66 A67 A68 A69 14 20 14 20 20 21 20 21 21 40 21 40 2 12 2 12 -1 -1 -2 -2 180.0938 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 179.9804 179.9718 180.0035 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 14 14 10 10 10 12 12 11 11 11 11 11 11 30 30 30 7 7 30 30 8 8 8 9 9 9 22 22 22 7 7 7 9 9 9 22 22 22 7 7 7 8 8 8 22 22 22 5 5 6 6 23 23 2 2 31 31 32 32 12 12 16 16 12 12 15 15 13 13 35 35 13 13 36 36 15 15 37 37 16 16 38 38 1 1 1 1 1 2 2 2 2 2 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 12 12 12 12 12 12 13 13 13 13 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 10 10 14 14 14 11 11 12 12 12 7 7 7 7 7 7 11 11 11 11 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 10 10 13 13 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 19 3 7 20 33 34 4 5 13 31 32 6 10 23 6 10 23 2 4 2 4 5 10 23 5 10 23 5 10 23 24 25 26 24 25 26 24 25 26 27 28 29 27 28 29 27 28 29 1 3 1 3 1 3 15 16 15 16 15 16 17 35 17 35 18 36 18 36 19 37 19 37 19 38 19 38 18 39 18 39 17 39 17 39 0.0025 179.9053 -179.9997 -59.3452 59.3559 -0.0006 -179.9969 -179.9956 -59.1932 59.2043 149.4975 -84.4361 30.0772 -34.1772 91.8892 -153.5975 -179.9988 0.0049 3.6254 -176.3708 -56.6748 177.1846 61.5178 67.7571 -58.3835 -174.0503 -174.2182 59.6412 -56.0256 -54.1729 -173.3867 66.7007 179.5315 60.3178 -59.5949 63.5618 -55.652 -175.5647 177.8341 58.7253 -62.4384 -57.0319 -176.1407 62.6955 59.2962 -59.8126 179.0237 -5.806 174.0996 121.1262 -58.9683 -121.1232 58.7823 -89.9841 90.001 149.5291 -30.4858 30.4903 -149.5247 179.9896 0.1344 0.0046 -179.8505 -179.984 -0.1258 0.0009 179.8592 -0.0073 -179.9549 179.8501 -0.0975 -0.0038 179.9585 -179.8643 0.098 0.0044 -179.9754 179.952 -0.0278 0.0011 179.981 -179.9612 0.0187 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 202 240 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= 13530 NPrTT= 69133 LenC2= 11468 LenP2D= 35649. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 248 RedAO= T EigKep= 1.01D-03 NBF= 248 NBsUse= 248 1.00D-06 EigRej= -1.00D+00 NBFU= 248 Using GEDIIS/GDIIS optimizer. local minimum Step number 26 out of a maximum of 202 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00058 0.00192 0.00255 0.00343 0.00388 0.00456 0.00489 0.00809 0.01079 0.01621 0.01999 0.02089 0.02155 0.02157 0.02158 0.02158 0.02169 0.02187 0.02188 0.02196 0.02212 0.02982 0.03547 0.03610 0.03852 0.04559 0.04989 0.05040 0.05339 0.05444 0.05557 0.05602 0.05777 0.06430 0.06514 0.06606 0.07245 0.07521 0.08133 0.10552 0.10750 0.11069 0.13675 0.14080 0.15575 0.15811 0.15858 0.15982 0.15998 0.16000 0.16001 0.16002 0.16015 0.16027 0.16041 0.16069 0.16089 0.16949 0.17407 0.18160 0.19649 0.19939 0.21601 0.21994 0.22002 0.22097 0.23340 0.23501 0.24102 0.24764 0.25024 0.25137 0.25223 0.26449 0.27634 0.28645 0.29429 0.29594 0.31207 0.32587 0.33888 0.33963 0.33992 0.34030 0.34128 0.34140 0.34190 0.34209 0.34240 0.34279 0.34366 0.34472 0.35214 0.35221 0.35272 0.35277 0.35335 0.36592 0.37869 0.39572 0.40638 0.42289 0.42680 0.45126 0.46202 0.46459 0.47094 0.47367 0.47971 0.49237 0.50556 0.86000 0.91673 1.02696 RFO step: Lambda=-1.40695053D-08. 1 2 3 0.00153897 0.00000103 0.00000000 0.00000046 0.00000002 0.00000002 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 2.64759 2.83995 2.66158 2.83633 2.36273 2.38152 2.76555 2.60351 1.92957 2.97704 2.91764 2.92039 2.09489 2.89112 2.09154 2.08688 2.08889 2.08816 2.08779 2.08955 2.09035 2.85118 2.08736 2.08712 2.67934 2.67851 2.76127 2.08851 2.08888 2.66884 2.07244 2.66993 2.07268 2.67358 2.07050 2.67263 2.07052 2.07090 2.32729 2.03185 2.00467 1.99582 2.11568 2.08518 2.06896 1.92242 1.95518 1.83975 1.94168 1.90125 1.90000 1.98790 1.96070 1.86985 1.89894 1.86988 1.87056 1.94992 1.92179 1.93443 1.89260 1.87942 1.88367 1.92104 1.96105 1.93489 1.87864 1.87701 1.88833 2.14671 1.95817 2.17710 2.17208 1.90728 2.20382 1.87499 1.88534 1.88502 1.96041 1.96437 1.89075 2.10256 2.10377 2.07686 1.89145 1.88577 1.89320 1.95074 1.95545 1.88528 2.10468 2.08454 2.09396 2.10494 2.08507 2.09317 2.09471 2.09380 2.09467 2.09436 2.09377 2.09504 2.09081 2.09626 2.09611 3.18019 3.13333 3.12857 3.14388 -0.01802 -3.10918 3.01384 -1.15262 0.88701 -0.00265 3.13528 3.09106 -1.07355 0.96795 1.80957 -2.30456 -0.25489 -1.50947 0.65959 2.70926 3.09117 -0.05417 0.12541 -3.01993 -1.09719 2.98410 0.96725 1.07386 -1.12804 3.13830 3.13762 0.93572 -1.08112 -0.96403 -3.06819 1.13205 3.14035 1.03619 -1.04676 1.04582 -1.05834 -3.14129 3.12143 1.02809 -1.08727 -1.00145 -3.09479 1.07303 1.09381 -0.99953 -3.11489 -0.26890 2.92417 1.94863 -1.14148 -2.31815 0.87492 -1.51024 1.63164 2.70212 -0.43918 0.56249 -2.57881 3.13819 0.00016 -0.00370 3.14147 -3.13872 0.00093 0.00316 -3.14037 0.00238 3.14048 3.14039 -0.00470 -0.00131 -3.13994 -3.14096 0.00360 -0.00048 3.13765 -3.13857 -0.00044 -0.00005 -3.13819 3.13857 0.00044 -0.00006 0.00003 0.00001 0.00000 0.00002 -0.00002 -0.00001 0.00000 0.00000 -0.00002 0.00000 0.00000 0.00000 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 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 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0.00000 0.00001 0.00000 0.00000 0.00000 2.64737 2.84012 2.66165 2.83640 2.36277 2.38147 2.76551 2.60353 1.92956 2.97688 2.91766 2.92042 2.09489 2.89124 2.09155 2.08688 2.08889 2.08816 2.08778 2.08955 2.09035 2.85117 2.08733 2.08713 2.67934 2.67850 2.76123 2.08849 2.08887 2.66884 2.07244 2.66993 2.07268 2.67358 2.07050 2.67263 2.07051 2.07090 2.32729 2.03185 2.00463 1.99578 2.11572 2.08529 2.06892 1.92245 1.95519 1.83978 1.94164 1.90122 1.90001 1.98797 1.96061 1.86989 1.89894 1.86995 1.87047 1.94989 1.92177 1.93445 1.89262 1.87943 1.88367 1.92102 1.96103 1.93488 1.87867 1.87705 1.88831 2.14677 1.95821 2.17701 2.17209 1.90724 2.20384 1.87498 1.88535 1.88498 1.96049 1.96429 1.89079 2.10250 2.10384 2.07685 1.89140 1.88574 1.89312 1.95083 1.95546 1.88533 2.10469 2.08454 2.09395 2.10494 2.08509 2.09316 2.09470 2.09381 2.09467 2.09437 2.09376 2.09505 2.09081 2.09626 2.09611 3.18023 3.13335 3.12858 3.14383 -0.01808 -3.10925 3.01515 -1.15124 0.88839 -0.00229 3.13573 3.09237 -1.07215 0.96938 1.80926 -2.30488 -0.25535 -1.50910 0.65995 2.70948 3.09140 -0.05384 0.12496 -3.02029 -1.09731 2.98404 0.96726 1.07371 -1.12813 3.13828 3.13750 0.93567 -1.08111 -0.96413 -3.06828 1.13195 3.14025 1.03609 -1.04686 1.04576 -1.05840 -3.14135 3.12121 1.02787 -1.08746 -1.00167 -3.09501 1.07285 1.09354 -0.99981 -3.11513 -0.26927 2.92378 1.94829 -1.14184 -2.31846 0.87460 -1.51038 1.63151 2.70194 -0.43936 0.56226 -2.57904 3.13818 0.00017 -0.00370 3.14147 -3.13873 0.00092 0.00316 -3.14037 0.00239 3.14048 3.14039 -0.00471 -0.00131 -3.13994 -3.14095 0.00361 -0.00049 3.13765 -3.13858 -0.00044 -0.00005 -3.13819 3.13857 0.00044 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000061 0.000006 0.006788 0.001539 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.234107e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 1 1 2 2 3 4 5 5 5 6 6 6 6 7 7 8 8 8 9 9 9 12 12 12 13 13 14 14 14 15 15 16 16 17 17 18 18 19 20 21 10 14 11 12 10 11 7 11 30 7 8 9 22 10 23 24 25 26 27 28 29 13 31 32 15 16 20 33 34 17 35 18 36 19 37 19 38 39 21 40 1.401 1.5028 1.4084 1.5009 1.2503 1.2602 1.4635 1.3777 1.0211 1.5754 1.5439 1.5454 1.1086 1.5299 1.1068 1.1043 1.1054 1.105 1.1048 1.1057 1.1062 1.5088 1.1046 1.1045 1.4178 1.4174 1.4612 1.1052 1.1054 1.4123 1.0967 1.4129 1.0968 1.4148 1.0957 1.4143 1.0957 1.0959 1.2315 1.0752 -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 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 10 11 7 7 11 7 7 7 8 8 9 5 5 5 6 6 10 6 6 6 24 24 25 6 6 6 27 27 28 1 1 3 2 2 4 2 2 2 13 13 31 12 12 15 1 1 1 20 20 33 13 13 17 13 13 18 15 15 19 16 16 19 17 17 18 1 2 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 14 12 11 30 30 8 9 22 9 22 22 6 10 23 10 23 23 24 25 26 25 26 26 27 28 29 28 29 29 3 7 7 4 5 5 13 31 32 31 32 32 15 16 16 20 33 34 33 34 34 17 35 35 18 36 36 19 37 37 19 38 38 18 39 39 114.8591 114.352 121.2197 119.4721 118.5429 110.1468 112.0236 105.4098 111.2501 108.9335 108.8622 113.8983 112.34 107.1346 108.8012 107.1365 107.1752 111.7221 110.1102 110.8349 108.4381 107.683 107.9262 110.0674 112.3597 110.8608 107.6384 107.5449 108.1933 122.9976 112.1948 124.7387 124.451 109.2791 126.2695 107.4291 108.022 108.0036 112.3232 112.5499 108.3322 120.4676 120.5373 118.9951 108.3721 108.0465 108.4722 111.7693 112.0391 108.0189 120.5892 119.4354 119.9751 120.6044 119.4658 119.9297 120.0179 119.966 120.0157 119.9983 119.9644 120.0371 119.7949 120.1068 120.0981 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A66 A67 A68 14 20 14 20 21 20 21 40 21 2 12 2 -1 -1 -2 182.2113 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 179.5266 179.254 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 14 14 10 10 10 12 12 11 11 11 11 11 11 30 30 30 7 7 30 30 8 8 8 9 9 9 22 22 22 7 7 7 9 9 9 22 22 22 7 7 7 8 8 8 22 22 22 5 5 6 6 23 23 2 2 31 31 32 32 12 12 16 16 12 12 15 15 13 13 35 35 13 13 36 36 15 15 37 37 16 16 38 1 1 1 1 1 2 2 2 2 2 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 12 12 12 12 12 12 13 13 13 13 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 10 10 14 14 14 11 11 12 12 12 7 7 7 7 7 7 11 11 11 11 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 10 10 13 13 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 3 7 20 33 34 4 5 13 31 32 6 10 23 6 10 23 2 4 2 4 5 10 23 5 10 23 5 10 23 24 25 26 24 25 26 24 25 26 27 28 29 27 28 29 27 28 29 1 3 1 3 1 3 15 16 15 16 15 16 17 35 17 35 18 36 18 36 19 37 19 37 19 38 19 38 18 39 18 39 17 39 17 -1.0327 -178.1427 172.6802 -66.0401 50.8222 -0.1517 179.6384 177.1048 -61.5101 55.4593 103.6807 -132.0417 -14.6043 -86.486 37.7916 155.2291 177.1108 -3.1038 7.1855 -173.0291 -62.8644 170.9761 55.4195 61.5277 -64.6318 179.8116 179.7725 53.6131 -61.9436 -55.2348 -175.7943 64.8618 179.9285 59.3691 -59.9749 59.9208 -60.6387 -179.9826 178.845 58.9055 -62.2958 -57.379 -177.3185 61.4802 62.6709 -57.2686 -178.4698 -15.407 167.5427 111.6481 -65.4023 -132.8203 50.1294 -86.5306 93.4862 154.8202 -25.163 32.2284 -147.7548 179.8048 0.0093 -0.2118 179.9927 -179.8356 0.0534 0.1809 -179.93 0.1366 179.9361 179.931 -0.2695 -0.075 -179.9052 -179.9635 0.2063 -0.0276 179.7743 -179.8269 -0.025 -0.0031 -179.805 179.8271 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 270.17549999999983 AuxInfo=1/0/N:21,8,9,20,19,17,18,15,16,14,12,6,13,7,10,11,5,3,4,1,2/E:(2,3)(6,7)(8,9)/CRV:1.2,4.2,5.3,6.3,7.3,8.3,9.3,13.3,15.3,16.3,18.1,19.1/rA:40OOO1O1NCCCCC3C3CC3CC3C3C3C3C3C2C2HHHHHHHHHHHHHHHHHHH/rB:;;;;;s5s6;s6;s6;s1s3s7;s2s4s5;s2;s12;s1;s13;s13;s15;s16;s17s18;s14;s20;s6;s7;s8;s8;s8;s9;s9;s9;s5;s12;s12;s14;s14;s15;s16;s17;s18;s19;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.970883 0.000000 2.298591 5.567212 0.000000 3.495884 2.296717 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3.416575 4.116294 4.601642 4.882000 7.558282 8.073175 6.950239 4.820533 5.625648 6.873684 5.224674 7.744580 7.372947 6.355349 4.287976 1.790906 0.000000 2.123447 6.117902 2.776750 6.182351 4.552878 5.228194 4.160133 6.618278 5.365323 2.749653 5.542459 7.379452 8.085318 1.105189 8.017031 9.114213 8.976887 9.971535 9.910631 2.134102 3.259326 5.252189 4.590973 6.858868 7.413320 6.895938 6.322442 4.636704 5.646183 4.313339 8.078491 7.260904 0.000000 2.129106 6.567575 2.562892 6.658440 4.674705 4.633691 4.078678 6.155958 4.380334 2.644793 5.929490 7.984387 8.706372 1.105388 8.849772 9.537627 9.782103 10.410505 10.525036 2.137559 3.264265 4.568653 4.778196 6.617874 6.743418 6.517910 5.174166 3.428732 4.803688 4.353004 8.542134 8.073983 1.788609 0.000000 6.472015 3.303363 8.056621 4.840235 5.195978 7.712579 6.468326 7.785366 8.120261 6.991581 4.358896 2.743652 2.177462 7.404572 1.096689 3.436203 2.178296 3.920777 3.442239 7.284538 7.446766 8.572702 6.508464 7.759419 8.809020 7.101601 9.093768 8.375055 7.462380 5.067464 3.764380 2.534258 7.409335 8.421328 0.000000 7.620601 3.417723 9.050872 4.985662 5.386598 7.160517 6.720176 6.567712 7.288872 7.858810 4.519769 2.745252 2.177500 8.951063 3.436602 1.096817 3.920520 2.178429 3.441851 8.931314 9.146533 8.224403 6.951037 6.778323 7.229406 5.513282 7.868361 7.981016 6.375888 5.344971 2.480092 3.731520 9.398040 9.665388 4.341606 0.000000 8.289887 5.280036 10.168753 7.181395 7.241548 9.746894 8.613483 9.825755 9.878243 9.051381 6.555068 4.716851 3.449042 9.056183 2.177350 3.919361 1.095663 3.441064 2.180141 8.576817 8.390735 10.684692 8.818690 9.945439 10.774787 9.016718 10.805091 10.081372 9.061277 6.874556 5.568351 4.823166 9.160275 10.090633 2.507497 5.016178 0.000000 9.215887 5.352491 10.974376 7.280334 7.379746 9.315561 8.804462 8.890647 9.206046 9.737803 6.663301 4.717834 3.449199 10.360751 3.919753 2.177853 3.441296 1.095670 2.179924 10.015240 9.932326 10.406918 9.150650 9.199362 9.524998 7.825379 9.794679 9.756070 8.188484 7.081951 4.793304 5.547571 10.834375 11.151444 5.016441 2.507354 4.347740 0.000000 9.503383 6.066035 11.457085 8.150965 8.138625 10.427508 9.597564 10.288087 10.346738 10.246112 7.465555 5.446240 3.937462 10.408839 3.441971 3.441884 2.181293 2.180746 1.095874 9.860838 9.593909 11.474505 9.927155 10.545855 11.079029 9.315284 11.110363 10.687499 9.372587 7.717023 5.954820 5.957887 10.734650 11.340868 4.347979 4.347577 2.512596 2.512307 0.000000 4.501112 7.133916 6.454096 8.466233 6.408151 7.591461 6.805693 8.841357 6.918938 5.868053 7.356973 8.375576 8.347698 3.767337 8.016901 8.991122 8.361479 9.302087 9.004170 2.306736 1.075209 8.039871 7.644526 9.456701 9.531391 8.681439 7.766545 6.143541 6.629319 5.530100 9.220358 8.634974 4.290684 4.296706 7.739900 9.453750 8.366269 9.975263 9.477474 0.000000 0.3892323 0.1419153 0.1160407 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= 236 236 236 236 236 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 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 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= 13530 NPrTT= 69133 LenC2= 11290 LenP2D= 34998. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 248 RedAO= T EigKep= 1.13D-03 NBF= 248 NBsUse= 248 1.00D-06 EigRej= -1.00D+00 NBFU= 248 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= 236 236 236 236 236 MxSgAt= 40 MxSgA2= 40. 1 Closed 1 0 1 -974.972373673349 -974.897292970251 0.075080703098 -975.256414254566 -0.359121284316 -975.095898742413 0.160515512153 -975.383532985940 -0.287634243527 -975.426471868803 -0.042938882863 -975.428855464256 -0.002383595453 -975.429340807397 -0.000485343141 -975.429377768743 -0.000036961347 -975.429384932305 -0.000007163562 -975.429196877086 0.000188055219 -975.429196445132 0.000000431955 -975.429197370351 -0.000000925220 -975.429197417288 -0.000000046936 -975.429197471172 -0.000000053884 -975.429197473428 -0.000000002256 -975.429197473540 -0.000000000112 -975.429197473598 -0.000000000058 -975.429197473611 -0.000000000013 -975.429197474 19 9.719918925900e+02 -5.500224275468e+03 1.941334234726e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=484604244. IVT= 206118 IEndB= 206118 NGot= 939524096 MDV= 462638853 LenX= 462638853 LenY= 462576908 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= 30876 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 5.75595193e-01 8.39471986e-04 -1.25184230e+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 40 8 8 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.023183804 0.007620061 -0.007266249 0.002643975 0.003778916 -0.031154198 -0.037710156 -0.007498298 0.009285716 -0.010047949 -0.002985857 0.047693242 0.013861235 0.008189935 -0.007820451 -0.002747989 0.006092513 -0.005849608 0.006563253 -0.003823604 0.006488793 0.000120825 0.001881897 0.003450483 -0.001398947 -0.003739544 -0.000048816 0.016785749 0.020931858 -0.002348574 -0.020837021 0.006407849 -0.032075411 0.020129451 -0.006333369 0.016763615 -0.020991922 0.002501439 0.011143455 -0.007953577 -0.028310715 -0.000266456 0.000946038 -0.012333150 -0.003324010 0.005729396 0.011428475 -0.000581126 0.002657006 -0.011418469 -0.004722879 0.006906451 0.010405450 -0.002006269 0.010829963 -0.001024208 -0.006929507 -0.034511589 0.047237956 0.015400707 0.034607749 -0.041881405 -0.014926374 -0.004287261 -0.002566862 0.005410728 -0.002916726 0.002676141 0.005717417 0.002059700 0.003378648 0.006069871 -0.003506789 0.003640904 -0.003676915 0.006182573 -0.000618706 -0.001552984 -0.001777833 0.004106358 -0.003118586 -0.003570769 -0.006458093 -0.001056145 0.006918871 -0.001445428 -0.004593187 0.002559341 -0.001946960 -0.003485495 -0.001628097 0.003796776 0.005143572 -0.003237873 -0.003993562 0.004075612 -0.005402854 -0.001258425 0.005370207 -0.007817560 -0.000672537 -0.001891641 -0.005146284 -0.003961365 0.002140729 -0.003319986 0.005018225 0.003347005 0.001941870 -0.005914120 -0.002444828 0.004082657 0.005189797 -0.001027740 0.005823539 -0.000684384 -0.003494978 0.004277737 -0.005414135 -0.001838726 0.047693242 0.012604923 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -975.448831882574 -975.448854162363 -0.000022279788 -975.448854064365 0.000000097998 -975.448854215536 -0.000000151171 -975.448854236270 -0.000000020734 -975.448854239028 -0.000000002758 -975.448854239120 -0.000000000093 -975.448854239172 -0.000000000051 -975.448854239175 -0.000000000003 -975.448854239 9 9.706341954684e+02 -5.423224954918e+03 1.903734719056e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=484604244. IVT= 206118 IEndB= 206118 NGot= 939524096 MDV= 462638853 LenX= 462638853 LenY= 462576908 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= 30876 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.827508 -18.795370 -18.777430 -18.743030 -14.029423 -10.043747 -10.041229 -9.997258 -9.963585 -9.955248 -9.935847 -9.927563 -9.920345 -9.917222 -9.912549 -9.911826 -9.911622 -9.911510 -9.911225 -9.888601 -9.881801 -1.026460 -1.001436 -0.948610 -0.920824 -0.859608 -0.782953 -0.744251 -0.731198 -0.706138 -0.679497 -0.675902 -0.651717 -0.623589 -0.618611 -0.552861 -0.551716 -0.546352 -0.526749 -0.520871 -0.504390 -0.491605 -0.469364 -0.463032 -0.455146 -0.445373 -0.434224 -0.422621 -0.415990 -0.409407 -0.408342 -0.393111 -0.392087 -0.382580 -0.378273 -0.372220 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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 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 N 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 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S 1.13246 0.85920 0.95570 0.89783 1.19250 0.99499 1.21374 0.40395 0.20032 0.42528 1.13242 0.85927 0.95242 0.89358 0.95733 1.24739 1.20404 0.17434 0.45382 0.42298 1.13254 0.85913 0.97751 0.85672 1.04884 1.27115 1.05510 0.23249 0.43217 0.35979 1.13251 0.85920 0.97142 0.85983 1.28111 1.06071 1.04290 0.44762 0.35093 0.29002 1.15907 0.83122 0.81710 0.71567 0.94034 1.12806 1.06743 0.10206 0.36198 0.27664 1.17438 0.81414 0.72741 0.55949 0.90382 0.83902 0.85384 0.13460 0.03400 0.00606 1.17433 0.81399 0.72887 0.64592 0.77108 0.87858 0.95881 -0.01371 0.06476 0.16969 1.17424 0.81431 0.72468 0.70167 0.91217 0.86785 0.92860 0.19754 0.15219 0.23017 1.17424 0.81432 0.72334 0.70143 0.92287 0.91929 0.86679 0.23180 0.22561 0.13636 1.17467 0.81380 0.80771 0.27222 0.85153 0.84284 0.73188 0.07988 0.05199 0.16075 1.17451 0.81434 0.80088 0.13611 0.82582 0.80982 0.83527 0.06934 0.12976 0.11486 1.17440 0.81409 0.74401 0.70121 0.74856 0.94714 0.89800 0.04296 0.19681 0.15257 1.17438 0.81398 0.75636 0.39142 0.85843 0.89026 0.84150 -0.03957 -0.15396 -0.00712 1.17436 0.81422 0.74768 0.65052 0.89644 0.75066 0.96702 0.11909 0.05550 0.16266 1.17441 0.81404 0.75494 0.55142 0.86632 0.88953 0.84914 0.14618 0.10380 0.22983 1.17441 0.81405 0.75499 0.54937 0.86336 0.90930 0.83212 0.12097 0.21899 0.15364 1.17442 0.81416 0.75630 0.51619 0.86002 0.90863 0.83489 0.07931 0.16778 0.11304 1.17442 0.81415 0.75617 0.51696 0.86475 0.89193 0.84683 0.11432 0.04591 0.19973 1.17443 0.81417 0.75691 0.53045 0.87440 0.88853 0.83569 0.17578 0.04462 0.13710 1.17452 0.81400 0.75895 0.26747 0.83379 0.86602 0.84577 0.11426 0.06259 0.06883 1.17456 0.81409 0.74592 0.55664 0.81484 0.85789 0.86700 0.21168 0.19443 0.20490 0.51387 0.25164 0.50312 0.20012 0.50992 0.25744 0.51041 0.27551 0.50986 0.26835 0.51012 0.26902 0.51238 0.26262 0.50923 0.27270 0.48292 0.16515 0.51285 0.25804 0.51174 0.25517 0.50545 0.23366 0.50406 0.23438 0.51543 0.24918 0.51563 0.25056 0.51588 0.25633 0.51589 0.25617 0.51575 0.25418 0.49696 0.22242 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 N C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H -0.275955 -0.297578 -0.225458 -0.296254 -0.399569 -0.046747 -0.192314 -0.703416 -0.716057 0.212734 0.289295 -0.419756 0.474325 -0.338145 -0.379617 -0.391198 -0.224735 -0.225177 -0.232097 0.193804 -0.441955 0.234491 0.296758 0.232642 0.214085 0.221791 0.220862 0.224995 0.218068 0.351929 0.229109 0.233091 0.260890 0.261559 0.235387 0.233809 0.227784 0.227938 0.230065 0.280620 0.00000 4.96306666e-01 -7.38122730e-01 -1.09194629e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.2615 -1.8761 -2.7755 3.5797 -118.3132 -111.9069 -125.1458 -0.1033 3.3570 -3.9528 0.1421 6.5484 -6.6905 -0.1033 3.3570 -3.9528 113.4399 -75.3872 17.2451 -0.0937 -26.2955 -45.6499 15.3047 -35.5070 -25.4569 -7.7176 -8768.0917 -2639.9850 -953.2636 -296.1425 -288.6452 -149.7335 -119.9474 -172.3360 -224.2047 -1765.8634 -1612.4339 -551.5444 -140.4842 -43.4990 -40.9045 0 -975.4488542 3.738E-9 1.427E-5 0.105671,4.8685746,-4.9742456,-0.0767794,2.4958841,-2.9388127 C01 [X(C16H19N1O4)] 0.4963067 -0.7381227 -1.0919463 @ -0.000013465 0.000070257 0.000030355 0.000009680 -0.000007466 -0.000007284 -0.000020649 0.000007167 0.000011769 0.000002057 -0.000008968 -0.000015926 -0.000018520 -0.000027131 0.000008084 0.000003372 -0.000021226 0.000017608 0.000004753 0.000052907 -0.000016426 0.000005684 0.000005505 -0.000003196 0.000001662 0.000005161 -0.000010876 0.000046151 -0.000068016 -0.000044719 -0.000009712 0.000026285 0.000015435 0.000001925 0.000002890 0.000000754 0.000000931 0.000003075 -0.000002024 -0.000019302 -0.000036643 -0.000003390 0.000001959 -0.000001191 0.000000130 0.000001310 -0.000003371 0.000001147 -0.000002697 -0.000001070 0.000001882 0.000000486 -0.000005961 0.000001135 -0.000000818 -0.000000509 0.000000714 -0.000001157 0.000006090 0.000003298 -0.000002168 0.000003316 0.000004629 0.000000681 0.000004200 -0.000000179 -0.000002770 -0.000001136 0.000002102 -0.000000455 -0.000000605 -0.000002947 0.000001622 -0.000000817 -0.000003600 0.000001695 0.000000413 -0.000001474 0.000000220 -0.000001130 0.000002162 0.000003212 -0.000000873 0.000000284 0.000000677 -0.000001957 0.000000631 0.000006285 0.000008127 -0.000001737 -0.000001217 -0.000003405 0.000000804 0.000002246 -0.000002488 0.000000516 -0.000000375 0.000005858 0.000001222 0.000002089 0.000003856 0.000001192 -0.000001044 0.000000003 0.000001073 0.000000863 -0.000002517 -0.000000612 -0.000001441 -0.000001142 0.000001890 -0.000000225 -0.000003055 0.000000550 -0.000000824 -0.000002877 0.000001824 -0.000002721 -0.000001560 0.000003199 270.17549999999983 AuxInfo=1/0/N:21,8,9,20,19,17,18,15,16,14,12,6,13,7,10,11,5,3,4,1,2/E:(2,3)(6,7)(8,9)/CRV:1.2,4.2,5.3,6.3,7.3,8.3,9.3,13.3,15.3,16.3,18.1,19.1/rA:40OOO1O1NCCCCC3C3CC3CC3C3C3C3C3C2C2HHHHHHHHHHHHHHHHHHH/rB:;;;;;s5s6;s6;s6;s1s3s7;s2s4s5;s2;s12;s1;s13;s13;s15;s16;s17s18;s14;s20;s6;s7;s8;s8;s8;s9;s9;s9;s5;s12;s12;s14;s14;s15;s16;s17;s18;s19;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2032 CBGUSER 000052106 EM64L-G09RevD.01 18-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 114 C1[X(C16H19NO4)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 270.17549999999983 0 1 AuxInfo=1/0/N:21,8,9,20,19,17,18,15,16,14,12,6,13,7,10,11,5,3,4,1,2/E:(2,3)(6,7)(8,9)/CRV:1.2,4.2,5.3,6.3,7.3,8.3,9.3,13.3,15.3,16.3,18.1,19.1/rA:40OOO1O1NCCCCC3C3CC3CC3C3C3C3C3C2C2HHHHHHHHHHHHHHHHHHH/rB:;;;;;s5s6;s6;s6;s1s3s7;s2s4s5;s2;s12;s1;s13;s13;s15;s16;s17s18;s14;s20;s6;s7;s8;s8;s8;s9;s9;s9;s5;s12;s12;s14;s14;s15;s16;s17;s18;s19;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-16395.inp" -scrdir="/scratch/" chk=000052106-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 000052106 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 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000138 0.000045 0.086230 0.027359 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.062541e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1573.4071428492 248 580 248 77 77 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 0 270.17549999999983 AuxInfo=1/0/N:21,8,9,20,19,17,18,15,16,14,12,6,13,7,10,11,5,3,4,1,2/E:(2,3)(6,7)(8,9)/CRV:1.2,4.2,5.3,6.3,7.3,8.3,9.3,13.3,15.3,16.3,18.1,19.1/rA:40OOO1O1NCCCCC3C3CC3CC3C3C3C3C3C2C2HHHHHHHHHHHHHHHHHHH/rB:;;;;;s5s6;s6;s6;s1s3s7;s2s4s5;s2;s12;s1;s13;s13;s15;s16;s17s18;s14;s20;s6;s7;s8;s8;s8;s9;s9;s9;s5;s12;s12;s14;s14;s15;s16;s17;s18;s19;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.445923 0.000000 2.331134 5.804703 0.000000 4.674400 2.362242 5.018028 0.000000 2.640057 2.272267 3.665577 2.353855 0.000000 3.452991 4.608115 3.093084 3.801639 2.547851 0.000000 2.433721 3.663885 2.466563 2.892056 1.463464 1.575381 0.000000 4.780973 4.556260 4.473464 3.470333 3.067940 1.543948 2.557557 0.000000 3.479415 5.025456 3.713939 4.890309 3.092764 1.545402 2.587660 2.549827 0.000000 1.401045 4.630318 1.250304 4.151062 2.486856 2.525075 1.529916 3.886674 3.063293 0.000000 3.844827 1.408449 4.717058 1.260248 1.377720 3.491989 2.475876 3.467849 4.247818 3.638168 0.000000 5.856511 1.500920 7.065738 2.759845 3.644000 5.822729 4.913302 5.489351 6.375881 5.957047 2.445371 0.000000 6.625091 2.426058 8.156788 4.239497 4.692269 6.978751 6.086053 6.721018 7.288291 6.986574 3.718496 1.508779 0.000000 1.502836 5.804717 2.732041 6.080555 4.136218 4.692733 3.813558 6.129711 4.559387 2.447801 5.290816 7.179546 7.833258 0.000000 6.856587 3.240375 8.530476 5.060467 5.358840 7.821351 6.734832 7.769458 8.110092 7.392182 4.501812 2.540884 1.417847 7.875521 0.000000 7.490693 3.305772 9.073483 5.138807 5.463046 7.519549 6.871538 7.107885 7.652087 7.866422 4.589601 2.541385 1.417404 8.731812 2.442873 0.000000 7.880556 4.477910 9.717344 6.438910 6.560073 9.008996 7.972787 8.977389 9.141811 8.557770 5.810419 3.840608 2.458217 8.792373 1.412292 2.823703 0.000000 8.439904 4.526304 10.199035 6.501421 6.646441 8.748582 8.089617 8.411025 8.738130 8.972176 5.879564 3.841521 2.458515 9.569166 2.824089 1.412864 2.447532 0.000000 8.617496 5.007418 10.493641 7.059252 7.127755 9.428487 8.582449 9.264634 9.429204 9.285401 6.399287 4.350368 2.841591 9.598469 2.448553 2.448371 1.414799 1.414296 0.000000 2.403724 6.052751 4.161206 6.835896 4.772213 5.677685 4.826815 7.044888 5.263021 3.681110 5.868670 7.413732 7.794566 1.461201 7.687919 8.609207 8.403296 9.255962 9.162088 0.000000 3.492669 6.555815 5.384277 7.666544 5.590400 6.670774 5.855926 7.974085 6.096930 4.836312 6.608658 7.862233 8.016950 2.692200 7.785079 8.744509 8.306123 9.213837 9.009598 1.231548 0.000000 3.812692 5.576960 2.727192 4.492768 3.443505 1.108569 2.153803 2.173341 2.173688 2.643315 4.364011 6.755554 7.971178 4.821251 8.765073 8.574594 9.985773 9.819497 10.467743 5.979290 7.062033 0.000000 3.218502 3.887683 2.716932 2.435416 2.078736 2.175853 1.106797 2.720337 3.515243 2.136747 2.522559 4.892352 6.218703 4.486557 6.864706 7.104059 8.188840 8.391629 8.874692 5.604850 6.674429 2.453614 0.000000 5.193191 4.698085 4.608225 3.076217 3.378691 2.205766 2.781345 1.104331 3.520852 4.146016 3.469029 5.429958 6.796251 6.536284 7.827536 7.296372 9.113912 8.661832 9.486595 7.559555 8.549997 2.533916 2.481584 0.000000 5.597325 5.543016 5.137076 4.523311 4.095228 2.186154 3.522947 1.105395 2.792739 4.693605 4.536252 6.440319 7.619434 6.859993 8.728937 7.869561 9.892736 9.142691 10.080390 7.767701 8.680198 2.514948 3.722455 1.792658 0.000000 4.913674 3.823034 5.094863 3.150224 2.790447 2.195093 2.846850 1.105006 2.808545 4.278969 2.976797 4.697818 5.835934 6.351811 6.965304 6.101969 8.117491 7.389329 8.305352 7.084506 7.896767 3.099463 3.128455 1.783792 1.787416 0.000000 4.531680 5.920218 4.502543 5.683780 4.103908 2.186448 3.544942 2.776363 1.104809 4.041660 5.148632 7.197952 8.107138 5.500262 9.017525 8.343191 10.023596 9.421221 10.209893 6.188912 6.982932 2.527717 4.343748 3.798394 2.562144 3.127461 0.000000 2.953112 5.501249 3.261148 5.498029 3.458131 2.216093 2.858882 3.526326 1.105743 2.740834 4.769083 6.937480 7.779039 3.753919 8.446146 8.227954 9.436525 9.242246 9.804975 4.442752 5.295696 2.527677 3.855852 4.390587 3.803126 3.840895 1.784264 0.000000 3.597252 4.375314 4.409354 4.697165 2.804725 2.197579 2.863363 2.821913 1.106165 3.508759 3.869154 5.726058 6.489298 4.784298 7.341074 6.739569 8.291637 7.763962 8.484334 5.236149 5.912162 3.101009 3.848743 3.836833 3.172494 2.629004 1.783540 1.791662 0.000000 2.321162 2.374375 3.949864 3.234872 1.021083 3.080397 2.157486 3.771686 3.138200 2.700665 2.070042 3.870104 4.625551 3.741763 5.171421 5.325585 6.235597 6.365121 6.767947 4.101026 4.783115 3.995866 2.978121 4.263187 4.695783 3.398554 4.188142 3.309523 2.637563 0.000000 6.423968 2.121015 7.415563 2.729925 3.959880 5.773846 5.105617 5.153485 6.389230 6.343933 2.708673 1.104582 2.182325 7.831093 3.435924 2.700183 4.614538 4.095746 4.878912 8.164826 8.672452 6.706773 5.015281 5.036310 6.010699 4.302053 7.085995 7.099073 5.755488 4.334582 0.000000 5.974192 2.120683 7.002210 2.644799 3.935429 6.129537 5.043034 5.861936 6.872028 5.992182 2.663177 1.104456 2.185020 7.227423 2.730208 3.416575 4.116295 4.601642 4.882000 7.558282 8.073175 6.950238 4.820533 5.625648 6.873684 5.224674 7.744580 7.372947 6.355349 4.287977 1.790906 0.000000 2.123447 6.117902 2.776750 6.182351 4.552878 5.228194 4.160133 6.618278 5.365323 2.749653 5.542459 7.379452 8.085318 1.105189 8.017031 9.114212 8.976887 9.971534 9.910631 2.134102 3.259326 5.252189 4.590973 6.858868 7.413320 6.895938 6.322441 4.636705 5.646183 4.313338 8.078490 7.260904 0.000000 2.129107 6.567575 2.562892 6.658441 4.674705 4.633691 4.078679 6.155959 4.380334 2.644793 5.929490 7.984387 8.706372 1.105389 8.849773 9.537627 9.782104 10.410506 10.525037 2.137560 3.264265 4.568653 4.778196 6.617874 6.743419 6.517910 5.174166 3.428733 4.803688 4.353004 8.542133 8.073984 1.788609 0.000000 6.472015 3.303363 8.056621 4.840236 5.195978 7.712579 6.468326 7.785365 8.120260 6.991581 4.358896 2.743652 2.177462 7.404572 1.096689 3.436203 2.178296 3.920777 3.442238 7.284538 7.446766 8.572702 6.508464 7.759419 8.809019 7.101601 9.093768 8.375055 7.462379 5.067464 3.764380 2.534258 7.409335 8.421329 0.000000 7.620601 3.417724 9.050873 4.985662 5.386599 7.160517 6.720176 6.567711 7.288871 7.858811 4.519769 2.745253 2.177500 8.951063 3.436602 1.096818 3.920520 2.178429 3.441851 8.931314 9.146533 8.224403 6.951037 6.778323 7.229405 5.513281 7.868361 7.981016 6.375888 5.344972 2.480092 3.731521 9.398039 9.665389 4.341607 0.000000 8.289886 5.280035 10.168754 7.181396 7.241548 9.746894 8.613482 9.825755 9.878242 9.051381 6.555068 4.716850 3.449042 9.056183 2.177349 3.919360 1.095662 3.441063 2.180140 8.576817 8.390735 10.684692 8.818690 9.945439 10.774786 9.016717 10.805090 10.081372 9.061276 6.874556 5.568351 4.823166 9.160275 10.090633 2.507496 5.016177 0.000000 9.215888 5.352492 10.974377 7.280335 7.379747 9.315562 8.804462 8.890647 9.206046 9.737804 6.663302 4.717834 3.449199 10.360751 3.919753 2.177853 3.441296 1.095671 2.179924 10.015240 9.932326 10.406918 9.150651 9.199363 9.524998 7.825379 9.794679 9.756070 8.188484 7.081952 4.793305 5.547572 10.834375 11.151445 5.016441 2.507354 4.347740 0.000000 9.503383 6.066034 11.457085 8.150965 8.138625 10.427508 9.597563 10.288086 10.346737 10.246111 7.465555 5.446240 3.937462 10.408839 3.441970 3.441884 2.181292 2.180747 1.095873 9.860837 9.593908 11.474504 9.927155 10.545855 11.079028 9.315284 11.110362 10.687499 9.372587 7.717023 5.954820 5.957887 10.734649 11.340868 4.347978 4.347577 2.512595 2.512307 0.000000 4.501111 7.133916 6.454095 8.466233 6.408151 7.591461 6.805692 8.841356 6.918937 5.868053 7.356973 8.375576 8.347698 3.767337 8.016902 8.991121 8.361479 9.302088 9.004170 2.306735 1.075208 8.039870 7.644526 9.456700 9.531390 8.681439 7.766544 6.143540 6.629319 5.530099 9.220358 8.634974 4.290683 4.296705 7.739900 9.453750 8.366269 9.975263 9.477474 0.000000 C16H19NO4 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 0 270.17549999999983 AuxInfo=1/0/N:21,8,9,20,19,17,18,15,16,14,12,6,13,7,10,11,5,3,4,1,2/E:(2,3)(6,7)(8,9)/CRV:1.2,4.2,5.3,6.3,7.3,8.3,9.3,13.3,15.3,16.3,18.1,19.1/rA:40OOO1O1NCCCCC3C3CC3CC3C3C3C3C3C2C2HHHHHHHHHHHHHHHHHHH/rB:;;;;;s5s6;s6;s6;s1s3s7;s2s4s5;s2;s12;s1;s13;s13;s15;s16;s17s18;s14;s20;s6;s7;s8;s8;s8;s9;s9;s9;s5;s12;s12;s14;s14;s15;s16;s17;s18;s19;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3892322 0.1419153 0.1160407 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= 13530 NPrTT= 69133 LenC2= 11290 LenP2D= 34998. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 248 RedAO= T EigKep= 1.13D-03 NBF= 248 NBsUse= 248 1.00D-06 EigRej= -1.00D+00 NBFU= 248 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= 236 236 236 236 236 MxSgAt= 40 MxSgA2= 40. 1 Closed 1 0 1 -975.006767337063 -974.842024638686 0.164742698376 -975.245793099371 -0.403768460685 -975.258447162793 -0.012654063422 -975.373943409086 -0.115496246293 -975.444906902538 -0.070963493452 -975.447852726298 -0.002945823760 -975.448527557408 -0.000674831111 -975.448603586126 -0.000076028718 -975.448609686277 -0.000006100151 -975.448769335740 -0.000159649463 -975.448766714522 0.000002621217 -975.448770335123 -0.000003620601 -975.448770294438 0.000000040684 -975.448770388031 -0.000000093592 -975.448770395141 -0.000000007110 -975.448770395728 -0.000000000587 -975.448770395833 -0.000000000106 -975.448770395839 -0.000000000005 -975.448770396 19 9.706346483884e+02 -5.423225658263e+03 1.903735096629e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=484604656. IVT= 206530 IEndB= 206530 NGot= 939524096 MDV= 462638441 LenX= 462638441 LenY= 462576496 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= 30876 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= 939523444 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=484409998. 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= 30876 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= 1.32D-14 1.00D-09 XBig12= 2.74D+02 6.13D+00. AX will form 120 AO Fock derivatives at one time. 120 vectors produced by pass 1 Test12= 1.32D-14 1.00D-09 XBig12= 1.15D+02 3.56D+00. 120 vectors produced by pass 2 Test12= 1.32D-14 1.00D-09 XBig12= 5.25D-01 7.23D-02. 120 vectors produced by pass 3 Test12= 1.32D-14 1.00D-09 XBig12= 1.57D-04 1.31D-03. 81 vectors produced by pass 4 Test12= 1.32D-14 1.00D-09 XBig12= 2.50D-08 2.39D-05. 7 vectors produced by pass 5 Test12= 1.32D-14 1.00D-09 XBig12= 3.27D-12 2.48D-07. 2 vectors produced by pass 6 Test12= 1.32D-14 1.00D-09 XBig12= 1.07D-15 3.25D-09. InvSVY: IOpt=1 It= 1 EMax= 3.20D-14 Solved reduced A of dimension 570 with 123 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 190.16 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 213.163 27.142 206.566 20.854 4.362 150.750 329.605 68.892 360.182 64.817 23.777 282.780 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3200.300S 2017-05-18T19:37:03.000+02:00 -18.82749 -18.79537 -18.77742 -18.74303 -14.02942 -10.04373 -10.04123 -9.99726 -9.96358 -9.95525 -9.93583 -9.92755 -9.92033 -9.91723 -9.91254 -9.91182 -9.91161 -9.91150 -9.91122 -9.88861 -9.88181 -1.02645 -1.00144 -0.94860 -0.92082 -0.85961 -0.78293 -0.74425 -0.73120 -0.70614 -0.67950 -0.67590 -0.65172 -0.62359 -0.61861 -0.55286 -0.55171 -0.54635 -0.52675 -0.52087 -0.50438 -0.49160 -0.46935 -0.46301 -0.45514 -0.44537 -0.43422 -0.42262 -0.41599 -0.40941 -0.40834 -0.39312 -0.39209 -0.38258 -0.37828 -0.37222 -0.35941 -0.35228 -0.34183 -0.33691 -0.33084 -0.32886 -0.31866 -0.30714 -0.30312 -0.29981 -0.29836 -0.29505 -0.28033 -0.27167 -0.25607 -0.24926 -0.24637 -0.23494 -0.23061 -0.22216 -0.21578 -0.06234 -0.05103 -0.04261 -0.04173 -0.00823 -0.00519 0.05160 0.06836 0.07205 0.08688 0.08823 0.09310 0.09701 0.09972 0.11163 0.11580 0.11706 0.12613 0.12917 0.13447 0.13496 0.13926 0.14933 0.15209 0.15771 0.15993 0.16461 0.16947 0.17183 0.17668 0.18149 0.18357 0.19108 0.19360 0.19758 0.20148 0.21782 0.21850 0.22633 0.23148 0.24120 0.25045 0.25383 0.26080 0.26571 0.26859 0.27133 0.27882 0.28557 0.28820 0.28984 0.29761 0.30049 0.31579 0.32698 0.33419 0.33560 0.33827 0.34326 0.35265 0.35601 0.35955 0.36536 0.36867 0.37097 0.38086 0.39216 0.39923 0.40084 0.40401 0.41550 0.42240 0.42868 0.43088 0.43567 0.43888 0.45039 0.46288 0.47296 0.47449 0.48426 0.48833 0.49738 0.51546 0.53428 0.54138 0.55779 0.57877 0.59461 0.60531 0.60759 0.61305 0.62431 0.64245 0.65932 0.66667 0.68862 0.71140 0.72621 0.73512 0.74429 0.76128 0.77467 0.79435 0.81800 0.82152 0.83293 0.84386 0.85635 0.86111 0.87581 0.88668 0.89150 0.90913 0.91342 0.92054 0.92475 0.93668 0.95137 0.98027 0.99888 1.00611 1.02377 1.03513 1.05965 1.06239 1.08028 1.09116 1.10366 1.10789 1.13307 1.14138 1.16019 1.17050 1.17925 1.21943 1.23996 1.24404 1.29433 1.29629 1.30477 1.33769 1.33881 1.40797 1.48548 1.50644 1.67113 1.69854 1.73440 1.73922 22.31040 22.33895 22.37235 22.40450 22.51702 22.54716 22.55254 22.57115 22.59442 22.63278 22.64352 22.65365 22.65754 22.66404 22.73355 22.77232 31.50440 41.49890 41.52200 41.53336 41.55046 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 N C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H -0.276081 -0.297580 -0.225563 -0.296293 -0.399593 -0.047127 -0.191895 -0.703312 -0.716048 0.212945 0.289336 -0.419909 0.474399 -0.338220 -0.379593 -0.391193 -0.224695 -0.225220 -0.232089 0.193891 -0.442011 0.234548 0.296666 0.232623 0.214085 0.221772 0.220889 0.225000 0.218071 0.351926 0.229109 0.233164 0.260896 0.261555 0.235413 0.233789 0.227764 0.227930 0.230048 0.280606 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 O O O O N C C C C C C C C C C C C C C C C -0.276081 -0.297580 -0.225563 -0.296293 -0.047667 0.187421 0.104771 -0.034833 -0.052088 0.212945 0.289336 0.042363 0.474399 0.184231 -0.144180 -0.157404 0.003069 0.002711 -0.002042 0.193891 -0.161406 0.00000 4.05593010e-01 9.93218654e-01 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