Gaussian 09 GINC-KIMIK2068 CBGUSER 000078461 EM64L-G09RevD.01 13-Jun-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 174.13449999999995 0 1 AuxInfo=1/0/N:14,12,13,10,11,4,5,6,7,8,9,3,2,1/E:(2,3)(4,5)(6,7)(8,9)/CRV:1.3,2.3,3.3,4.3,5.3,11.3/rA:31ONCCCCCCC3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;s1;s3;s3;s2s4;s2s5;s2;s8;s9;s9;s10;s11;s12s13;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s1;s10;s11;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-4781.inp" -scrdir="/scratch/" chk=000078461.chk nprocshared=4 mem=3GB #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 000078461 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 16 14 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 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 0 0 0 0 0 0 0 0 0 0 0 0 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 (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 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 7 7 8 8 8 9 9 10 10 11 11 12 12 13 13 14 3 26 6 7 8 4 5 15 6 16 17 7 18 19 20 21 22 23 9 24 25 10 11 12 27 13 28 14 29 14 30 31 1.4218 0.9724 1.47 1.47 1.4628 1.5254 1.5262 1.0966 1.5283 1.0969 1.0986 1.5281 1.0983 1.0967 1.0923 1.0977 1.098 1.0967 1.5036 1.0983 1.0989 1.3889 1.3889 1.3949 1.0865 1.3949 1.0866 1.3947 1.0861 1.3949 1.0861 1.086 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 6 6 7 1 1 1 4 4 5 3 3 3 6 6 16 3 3 3 7 7 18 2 2 2 4 4 20 2 2 2 5 5 22 2 2 2 9 9 24 8 8 10 9 9 12 9 9 13 10 10 14 11 11 14 12 12 13 1 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 26 7 8 8 4 5 15 5 15 15 6 16 17 16 17 17 7 18 19 18 19 19 4 20 21 20 21 21 5 22 23 22 23 23 9 24 25 24 25 25 10 11 11 12 27 27 13 28 28 14 29 29 14 30 30 13 31 31 107.5869 111.2562 110.4688 110.4721 109.0085 110.0035 107.9594 110.2387 110.0716 109.5234 111.3411 109.7782 109.7465 110.0494 110.1117 105.6584 111.311 109.7612 109.6973 110.0806 110.1702 105.6668 111.0664 112.223 111.3694 103.7773 109.6791 108.4298 111.074 110.8575 109.802 109.5925 108.1067 107.2946 110.5233 110.1333 111.6209 108.6647 109.8961 105.8628 119.5635 119.577 120.8595 119.5718 121.0723 119.3558 119.5684 121.3884 119.0329 119.9965 120.0103 119.9933 119.9954 120.0062 119.9979 120.0085 120.0002 119.9913 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 26 26 26 7 7 7 8 8 8 6 6 6 8 8 8 6 6 6 7 7 7 1 1 1 5 5 5 15 15 15 1 1 1 4 4 4 15 15 15 3 3 3 16 16 16 17 17 17 3 3 3 18 18 18 19 19 19 2 2 24 24 25 25 8 8 11 11 8 8 10 10 9 9 27 27 9 9 28 28 10 10 29 29 11 11 30 30 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 3 3 3 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 4 5 15 4 20 21 4 20 21 5 22 23 5 22 23 9 24 25 9 24 25 6 16 17 6 16 17 6 16 17 7 18 19 7 18 19 7 18 19 2 20 21 2 20 21 2 20 21 2 22 23 2 22 23 2 22 23 10 11 10 11 10 11 12 27 12 27 13 28 13 28 14 29 14 29 14 30 14 30 13 31 13 31 12 31 12 31 -59.1846 179.8324 60.3694 -58.9456 -174.6075 63.6177 177.9767 62.3149 -59.46 58.9744 -63.1247 178.4955 -177.9498 59.951 -58.4288 -60.003 179.9178 62.6299 176.4645 56.3853 -60.9026 -173.4525 64.4313 -51.2792 -52.6134 -174.7296 69.5599 68.3126 -53.8037 -169.5141 172.8622 50.7383 -64.9445 52.6205 -69.5034 174.8138 -68.6327 169.2434 53.5606 55.963 176.744 -67.573 177.9222 -61.2968 54.3863 -65.999 54.782 170.4651 -55.986 66.8457 -176.5146 65.9528 -171.2155 -54.5757 -177.9055 -55.0738 61.5659 -89.978 90.003 30.9786 -149.0404 146.3875 -33.6315 179.9941 0.1071 0.0133 -179.8737 -179.9859 1.1915 -0.0051 -178.8277 -0.0143 -179.9763 179.8746 -0.0874 -0.002 -179.7413 178.8485 -0.8908 0.0073 179.9573 179.9693 -0.0807 0.0009 -179.9491 179.7402 -0.2099 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 186 186 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 31 31 31 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= 7021 NPrTT= 35325 LenC2= 6524 LenP2D= 22113. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 174 RedAO= T EigKep= 9.84D-04 NBF= 174 NBsUse= 174 1.00D-06 EigRej= -1.00D+00 NBFU= 174 Using GEDIIS/GDIIS optimizer. local minimum Step number 10 out of a maximum of 186 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00175 0.00643 0.00671 0.00817 0.00979 0.01125 0.01726 0.01830 0.02155 0.02157 0.02160 0.02171 0.02178 0.02205 0.02223 0.02322 0.02506 0.03286 0.04140 0.04455 0.04792 0.04923 0.05111 0.05234 0.05687 0.05930 0.06187 0.06432 0.06752 0.07767 0.07930 0.08004 0.08546 0.09132 0.09181 0.09495 0.10094 0.12390 0.13713 0.13941 0.15780 0.15884 0.15968 0.16001 0.16005 0.16054 0.16537 0.16671 0.19457 0.20921 0.21990 0.22019 0.22906 0.24532 0.25014 0.28259 0.28798 0.29063 0.29714 0.32502 0.33526 0.33854 0.33859 0.33892 0.33943 0.33980 0.34037 0.34047 0.34059 0.34142 0.34639 0.34843 0.35180 0.35239 0.35270 0.35273 0.35301 0.35950 0.38920 0.41628 0.42374 0.42896 0.45388 0.46733 0.47115 0.48682 0.52747 RFO step: Lambda=-1.17630139D-07. 1 2 0.00085010 0.00000078 0.00000073 0.00000022 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 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 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 2.78674 1.87310 2.80320 2.80426 2.79905 2.91328 2.89919 2.10770 2.91600 2.09599 2.09021 2.91384 2.08896 2.08874 2.08644 2.12306 2.12245 2.09000 2.88514 2.09604 2.11836 2.67983 2.67658 2.66839 2.07095 2.67274 2.07438 2.67490 2.07167 2.67148 2.07136 2.07111 1.89990 1.95070 1.96449 1.96294 1.96186 1.86042 1.91514 1.92347 1.89662 1.90567 1.92594 1.93040 1.89868 1.90905 1.91137 1.88791 1.92864 1.89202 1.91679 1.91571 1.92388 1.88602 1.93177 1.89478 1.93543 1.92078 1.91039 1.86967 1.93765 1.94240 1.89234 1.90697 1.91385 1.86923 1.97745 1.86649 1.95614 1.89945 1.90380 1.85542 2.10394 2.10383 2.07466 2.10403 2.06481 2.11428 2.10704 2.08609 2.09005 2.09897 2.09157 2.09264 2.09554 2.09241 2.09522 2.08610 2.09900 2.09807 -0.96145 -3.07059 1.15116 -1.02451 -3.13444 1.09923 3.02997 0.92004 -1.12947 1.02023 -1.10800 3.12366 -3.03342 1.12153 -0.92999 -1.20223 2.98823 0.96146 2.85873 0.76600 -1.26077 -3.03507 1.13335 -0.93783 -0.96257 -3.07734 1.13467 1.12491 -0.98985 -3.06103 3.09013 0.99011 -1.06690 0.95660 -1.14343 3.08275 -1.12539 3.05776 1.00075 0.99141 3.08584 -1.14700 3.11884 -1.06991 0.98043 -1.09817 0.99626 3.04660 -0.98247 1.16629 -3.07312 1.10331 -3.03111 -0.98734 -3.10443 -0.95567 1.08810 -0.66208 2.52175 1.41175 -1.68760 -2.85407 0.32977 -3.09619 0.05803 0.00386 -3.12510 3.09162 -0.05182 -0.00843 3.13132 0.00285 -3.14031 3.13145 -0.01171 0.00629 -3.14153 -3.13345 0.00191 -0.00505 3.14035 3.13811 0.00032 0.00052 3.13831 -3.13484 0.00295 0.00003 -0.00002 -0.00004 -0.00005 0.00000 0.00001 0.00002 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00002 0.00001 -0.00002 0.00001 0.00000 0.00000 0.00001 -0.00002 0.00003 0.00004 -0.00002 -0.00004 0.00000 -0.00001 0.00000 0.00004 0.00000 0.00000 -0.00001 0.00003 -0.00004 0.00001 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00005 -0.00002 0.00006 0.00005 -0.00002 -0.00001 -0.00003 0.00002 0.00001 -0.00001 0.00003 -0.00002 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00004 -0.00004 -0.00004 -0.00001 0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00002 0.00001 -0.00001 -0.00001 -0.00001 0.00003 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00002 -0.00001 0.00000 -0.00001 0.00000 0.00002 0.00004 0.00001 0.00002 -0.00002 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00002 -0.00002 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00004 0.00001 -0.00005 0.00002 -0.00001 0.00000 0.00003 -0.00001 -0.00003 -0.00001 -0.00001 0.00001 -0.00001 -0.00001 0.00002 0.00003 0.00001 0.00000 0.00001 0.00000 -0.00003 -0.00004 0.00004 0.00000 -0.00002 -0.00003 0.00000 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00005 -0.00010 0.00017 0.00000 0.00001 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0.00012 0.00051 -0.00057 -0.00048 -0.00006 0.00003 0.00000 -0.00014 -0.00040 -0.00053 -0.00013 0.00005 -0.00022 -0.00004 -0.00018 0.00018 -0.00005 0.00032 0.00024 -0.00012 0.00007 -0.00030 2.78679 1.87307 2.80310 2.80411 2.79896 2.91337 2.89925 2.10769 2.91594 2.09596 2.09020 2.91379 2.08898 2.08874 2.08651 2.12311 2.12241 2.09002 2.88515 2.09602 2.11842 2.67973 2.67671 2.66850 2.07093 2.67261 2.07438 2.67482 2.07167 2.67161 2.07135 2.07111 1.89984 1.95086 1.96442 1.96300 1.96187 1.86027 1.91527 1.92348 1.89660 1.90569 1.92586 1.93045 1.89861 1.90914 1.91141 1.88788 1.92863 1.89203 1.91674 1.91578 1.92389 1.88600 1.93179 1.89484 1.93547 1.92078 1.91031 1.86962 1.93754 1.94242 1.89234 1.90699 1.91389 1.86925 1.97736 1.86639 1.95644 1.89961 1.90365 1.85532 2.10402 2.10374 2.07465 2.10403 2.06496 2.11412 2.10704 2.08600 2.09015 2.09898 2.09149 2.09272 2.09556 2.09245 2.09516 2.08608 2.09904 2.09805 -0.96477 -3.07383 1.14791 -1.02452 -3.13450 1.09917 3.02981 0.91983 -1.12968 1.02025 -1.10796 3.12367 -3.03332 1.12166 -0.92991 -1.20220 2.98818 0.96145 2.85856 0.76575 -1.26098 -3.03488 1.13345 -0.93768 -0.96255 -3.07741 1.13465 1.12496 -0.98990 -3.06103 3.09016 0.99005 -1.06691 0.95670 -1.14341 3.08281 -1.12529 3.05778 1.00083 0.99130 3.08581 -1.14714 3.11879 -1.06988 0.98036 -1.09818 0.99633 3.04657 -0.98249 1.16624 -3.07311 1.10334 -3.03111 -0.98727 -3.10439 -0.95565 1.08819 -0.66123 2.52313 1.41252 -1.68630 -2.85341 0.33095 -3.09555 0.05906 0.00398 -3.12460 3.09105 -0.05230 -0.00848 3.13135 0.00285 -3.14045 3.13106 -0.01224 0.00617 -3.14148 -3.13367 0.00188 -0.00523 3.14053 3.13806 0.00064 0.00076 3.13819 -3.13477 0.00266 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000055 0.000015 0.004952 0.000850 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.780067e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 7 7 8 8 8 9 9 10 10 11 11 12 12 13 13 14 3 26 6 7 8 4 5 15 6 16 17 7 18 19 20 21 22 23 9 24 25 10 11 12 27 13 28 14 29 14 30 31 1.4747 0.9912 1.4834 1.4839 1.4812 1.5416 1.5342 1.1153 1.5431 1.1091 1.1061 1.5419 1.1054 1.1053 1.1041 1.1235 1.1231 1.106 1.5268 1.1092 1.121 1.4181 1.4164 1.4121 1.0959 1.4144 1.0977 1.4155 1.0963 1.4137 1.0961 1.096 -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 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 3 6 6 7 1 1 1 4 4 5 3 3 3 6 6 16 3 3 3 7 7 18 2 2 2 4 4 20 2 2 2 5 5 22 2 2 2 9 9 24 8 8 10 9 9 12 9 9 13 10 10 14 11 11 14 12 12 13 1 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 26 7 8 8 4 5 15 5 15 15 6 16 17 16 17 17 7 18 19 18 19 19 4 20 21 20 21 21 5 22 23 22 23 23 9 24 25 24 25 25 10 11 11 12 27 27 13 28 28 14 29 29 14 30 30 13 31 31 108.8562 111.7671 112.5569 112.4683 112.4064 106.5942 109.7296 110.2065 108.6686 109.1866 110.3481 110.604 108.7861 109.3803 109.5137 108.169 110.5029 108.4046 109.8239 109.7623 110.2304 108.0611 110.6822 108.5629 110.8917 110.0524 109.4571 107.1243 111.0189 111.2911 108.4233 109.2611 109.6556 107.0991 113.2997 106.9423 112.0785 108.8302 109.0798 106.308 120.547 120.5407 118.869 120.5519 118.3049 121.1391 120.7245 119.5243 119.7511 120.2624 119.838 119.8995 120.0655 119.8865 120.047 119.5248 120.2641 120.2107 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0001|-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 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 26 26 26 7 7 7 8 8 8 6 6 6 8 8 8 6 6 6 7 7 7 1 1 1 5 5 5 15 15 15 1 1 1 4 4 4 15 15 15 3 3 3 16 16 16 17 17 17 3 3 3 18 18 18 19 19 19 2 2 24 24 25 25 8 8 11 11 8 8 10 10 9 9 27 27 9 9 28 28 10 10 29 29 11 11 30 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 3 3 3 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 4 5 15 4 20 21 4 20 21 5 22 23 5 22 23 9 24 25 9 24 25 6 16 17 6 16 17 6 16 17 7 18 19 7 18 19 7 18 19 2 20 21 2 20 21 2 20 21 2 22 23 2 22 23 2 22 23 10 11 10 11 10 11 12 27 12 27 13 28 13 28 14 29 14 29 14 30 14 30 13 31 13 31 12 31 12 -55.0871 -175.9319 65.9565 -58.7001 -179.5899 62.9815 173.6043 52.7145 -64.7141 58.4549 -63.484 178.9724 -173.8021 64.2591 -53.2845 -68.8825 171.2127 55.0876 163.7932 43.8884 -72.2367 -173.8969 64.9359 -53.7338 -55.1513 -176.3184 65.0118 64.4528 -56.7143 -175.384 177.0517 56.7289 -61.129 54.8091 -65.5137 176.6284 -64.4803 175.1968 57.339 56.8038 176.8058 -65.7181 178.6966 -61.3014 56.1748 -62.9207 57.0812 174.5574 -56.2914 66.8236 -176.0768 63.215 -173.67 -56.5704 -177.8709 -54.7559 62.3437 -37.9346 144.4858 80.8872 -96.6924 -163.526 18.8944 -177.3983 3.3252 0.2212 -179.0553 177.1368 -2.969 -0.4829 179.4113 0.1633 -179.9266 179.4191 -0.6708 0.3605 -179.9963 -179.5335 0.1097 -0.2895 179.9286 179.8004 0.0186 0.0298 179.8117 -179.6128 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 174.13449999999995 AuxInfo=1/0/N:14,12,13,10,11,4,5,6,7,8,9,3,2,1/E:(2,3)(4,5)(6,7)(8,9)/CRV:1.3,2.3,3.3,4.3,5.3,11.3/rA:31ONCCCCCCC3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;s1;s3;s3;s2s4;s2s5;s2;s8;s9;s9;s10;s11;s12s13;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s1;s10;s11;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.185737 0.000000 1.421850 2.922367 0.000000 2.400286 2.472203 1.525404 0.000000 2.415678 2.472131 1.526180 2.503352 0.000000 3.756502 1.470029 2.521773 1.528297 2.900197 0.000000 3.765729 1.469985 2.521813 2.899873 1.528118 2.426660 0.000000 5.613679 1.462782 4.291052 3.771459 3.771358 2.409284 2.409296 0.000000 6.411829 2.437740 5.181729 4.253722 4.907772 2.865367 3.744408 1.503559 0.000000 7.114646 3.260975 6.017639 5.066488 5.586385 3.891803 4.529691 2.500095 1.388915 0.000000 6.802285 3.261326 5.576514 4.468142 5.645684 3.063612 4.575093 2.500212 1.388851 2.415966 0.000000 8.091802 4.485202 7.070670 5.934211 6.805342 4.830457 5.839117 3.781956 2.405647 1.394910 2.789791 0.000000 7.818445 4.485367 6.699129 5.432154 6.854007 4.191881 5.874338 3.781989 2.405545 2.789685 1.394904 2.415959 0.000000 8.410097 4.985755 7.370579 6.093663 7.361734 4.954284 6.410003 4.281175 2.777616 2.415798 2.416008 1.394663 1.394927 0.000000 2.045883 3.379467 1.096570 2.162742 2.156449 2.836359 2.831161 4.553363 5.530268 6.542186 5.767656 7.608843 6.954042 7.789209 0.000000 2.691282 3.418639 2.159274 1.096916 3.455134 2.165264 3.884886 4.568539 4.875065 5.753621 4.794185 6.461030 5.623456 6.403364 2.456979 0.000000 2.589503 2.778744 2.160151 1.098631 2.822041 2.167339 3.353652 4.106020 4.396304 4.925307 4.749996 5.701131 5.550222 5.981161 3.064423 1.749495 0.000000 2.605478 2.777722 2.160788 2.821780 1.098320 3.353120 2.166555 4.104910 5.077247 5.497262 5.949185 6.667609 7.044744 7.359255 3.059617 3.825455 2.698994 0.000000 2.712507 3.419351 2.158774 3.454195 1.096712 3.885300 2.166486 4.569687 5.834534 6.527185 6.587414 7.795355 7.845770 8.380979 2.446336 4.286935 3.824537 1.749183 0.000000 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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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S 1.13228 0.85951 0.94231 0.90468 1.19201 1.04081 1.23651 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0.81413 0.75527 0.51778 0.88807 0.86487 0.87322 0.17674 0.11654 0.06396 0.52590 0.28734 0.51919 0.30049 0.51227 0.25001 0.51242 0.25878 0.51644 0.27550 0.52061 0.22553 0.52030 0.30688 0.52052 0.30114 0.52044 0.25783 0.51966 0.25934 0.52002 0.28454 0.50041 0.16631 0.52025 0.23551 0.52184 0.22755 0.52099 0.24908 0.52136 0.24837 0.52073 0.24715 -0.8377 0.8192 -1.9215 2.2506 -90.9241 -76.1673 -84.3301 0.9132 -9.1947 -3.2077 -7.1169 7.6399 -0.5229 0.9132 -9.1947 -3.2077 -82.5275 6.1956 4.2794 13.5096 30.0082 -11.5339 -17.8512 -1.5900 2.1557 3.7594 -4109.6343 -619.9068 -361.5284 -4.8155 -197.0348 50.7522 -5.3466 -6.4887 -9.5591 -632.5232 -714.0611 -168.9499 -34.0247 13.1307 -0.6115 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 174.13449999999995 AuxInfo=1/0/N:14,12,13,10,11,4,5,6,7,8,9,3,2,1/E:(2,3)(4,5)(6,7)(8,9)/CRV:1.3,2.3,3.3,4.3,5.3,11.3/rA:31ONCCCCCCC3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;s1;s3;s3;s2s4;s2s5;s2;s8;s9;s9;s10;s11;s12s13;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s1;s10;s11;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.259529 0.000000 1.474681 2.931651 0.000000 2.506888 2.489658 1.541643 0.000000 2.412605 2.494211 1.534184 2.522748 0.000000 3.853020 1.483388 2.532219 1.543078 2.930506 0.000000 3.793034 1.483950 2.527532 2.926731 1.541935 2.456658 0.000000 5.720678 1.481193 4.345590 3.823895 3.826013 2.465776 2.464971 0.000000 6.604556 2.512741 5.322752 4.418678 4.977005 3.082708 3.817585 1.526752 0.000000 6.566027 2.957941 5.492228 4.460636 5.146616 3.485060 4.301333 2.557889 1.418107 0.000000 7.807782 3.750030 6.473596 5.504872 6.241150 4.066674 4.992909 2.556335 1.416387 2.440637 0.000000 7.729252 4.339525 6.736980 5.563397 6.494312 4.663044 5.709273 3.857572 2.457779 1.412053 2.819833 0.000000 8.814212 4.918160 7.563863 6.437013 7.396460 5.117982 6.250689 3.859658 2.460394 2.823809 1.414355 2.444259 0.000000 8.783470 5.159738 7.682357 6.466183 7.509117 5.370917 6.555041 4.372204 2.846261 2.451962 2.449964 1.415497 1.413687 0.000000 2.128188 3.339325 1.115349 2.172889 2.173119 2.796688 2.800392 4.570251 5.672264 6.082259 6.673918 7.345578 7.847777 8.146876 0.000000 2.820944 3.442890 2.193248 1.109150 3.492129 2.178803 3.926943 4.634226 5.088560 5.149439 6.006341 6.102623 6.847563 6.893805 2.495934 0.000000 2.705112 2.762597 2.167574 1.106093 2.791006 2.178251 3.332485 4.100247 4.462076 4.153426 5.655537 5.158035 6.435643 6.226660 3.082749 1.794089 0.000000 2.604048 2.773945 2.155595 2.787633 1.105430 3.341100 2.179951 4.111090 5.040563 4.912061 6.404096 6.186821 7.431591 7.342991 3.077857 3.807141 2.599412 0.000000 2.662555 3.449591 2.173847 3.484088 1.105316 3.925907 2.185860 4.640922 5.912639 6.155163 7.142292 7.522711 8.353910 8.523788 2.487350 4.336926 3.804287 1.789224 0.000000 4.673491 2.112404 3.492713 2.183680 3.926220 1.104098 3.401270 2.647011 2.670772 2.934928 3.498138 3.896658 4.342922 4.513737 3.809269 2.524084 2.497320 4.152452 4.967780 0.000000 4.211156 2.156671 2.823325 2.190484 3.362618 1.123475 2.759104 2.785605 3.578189 4.297699 4.287682 5.441220 5.438587 5.936990 2.623513 2.491149 3.104397 4.045432 4.170499 1.792123 0.000000 4.159804 2.161933 2.826895 3.372404 2.186686 2.769194 1.123150 2.786657 4.262025 5.018886 5.219925 6.408583 6.570779 7.082341 2.636835 4.186902 4.049182 3.102547 2.489197 3.764667 2.596504 0.000000 4.584662 2.112500 3.484968 3.918541 2.178988 3.401596 1.105978 2.648599 3.978847 4.413898 5.162367 5.809534 6.399618 6.676005 3.815412 4.965881 4.135207 2.491353 2.535744 4.212502 3.758928 1.793074 0.000000 6.159195 2.093254 4.848036 4.582122 3.989123 3.392432 2.556024 1.109175 2.157407 2.996024 3.110001 4.267295 4.349783 4.820567 5.109646 5.501614 4.768013 4.192664 4.644441 3.688444 3.721393 2.932003 2.255177 0.000000 6.093840 2.167661 4.638309 4.195260 4.286549 2.726815 2.861756 1.120988 2.169446 3.453692 2.644315 4.618963 4.052298 4.862652 4.593226 4.850003 4.712112 4.803835 4.989303 2.953960 2.575731 2.728080 3.171783 1.784702 0.000000 0.991202 4.808171 2.025338 2.656690 3.283295 4.110378 4.529762 6.244106 7.021552 6.974991 8.144953 8.052937 9.091190 9.053880 2.428018 2.559658 2.915989 3.502525 3.587563 4.810621 4.381761 4.805099 5.414877 6.809253 6.545632 0.000000 5.811973 2.632583 4.874285 3.958323 4.433958 3.291487 3.828038 2.736964 2.164678 1.095902 3.425708 2.189828 3.919521 3.451895 5.611712 4.765993 3.471153 4.028586 5.440587 2.967699 4.272230 4.721935 3.912989 3.053502 3.785779 6.286715 0.000000 8.107274 4.064154 6.696835 5.859329 6.482060 4.335589 5.125404 2.757342 2.177959 3.436144 1.097714 3.917522 2.178586 3.442628 6.720509 6.315378 6.193826 6.811948 7.291840 3.919992 4.277395 5.117488 5.313122 3.268722 2.391704 8.437734 4.330187 0.000000 7.967572 4.994354 7.139144 5.953210 6.903975 5.293310 6.310742 4.732612 3.448472 2.176267 3.916102 1.096279 3.438430 2.180028 7.864035 6.475153 5.362243 6.438220 7.936537 4.537394 6.182136 7.119720 6.384824 5.079830 5.584120 8.275311 2.524274 5.013787 0.000000 9.764433 5.868708 8.482067 7.351232 8.361078 5.991341 7.162811 4.733561 3.450319 3.919907 2.178726 3.439557 1.096115 2.179850 8.680687 7.683331 7.420037 8.459320 9.295636 5.205416 6.174590 7.375175 7.317748 5.201312 4.734946 10.003625 5.015568 2.505256 4.346935 0.000000 9.714733 6.225947 8.669043 7.396677 8.536904 6.372931 7.630295 5.468101 3.942243 3.445604 3.444261 2.183698 2.181496 1.095982 9.157380 7.757009 7.095824 8.319579 9.564922 5.458153 6.943351 8.173094 7.743013 5.891898 5.937975 9.943266 4.360957 4.348741 2.514334 2.514004 0.000000 1.7874135 0.3019763 0.2858018 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= 172 172 172 172 172 MxSgAt= 31 MxSgA2= 31. 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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= 7021 NPrTT= 35325 LenC2= 6490 LenP2D= 21868. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 174 RedAO= T EigKep= 1.02D-03 NBF= 174 NBsUse= 174 1.00D-06 EigRej= -1.00D+00 NBFU= 174 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= 171 172 172 172 172 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 0 1 -596.344644144365 -596.427420897312 -0.082776752947 -596.605267093853 -0.177846196542 -596.610073839361 -0.004806745508 -596.613974649485 -0.003900810124 -596.614161425382 -0.000186775896 -596.614185358086 -0.000023932704 -596.614188421980 -0.000003063894 -596.614330943373 -0.000142521393 -596.614331465941 -0.000000522569 -596.614331345409 0.000000120532 -596.614331532352 -0.000000186943 -596.614331534580 -0.000000002228 -596.614331534902 -0.000000000322 -596.614331534927 -0.000000000025 -596.614331534912 0.000000000016 -596.614331535 16 5.944668897028e+02 -3.165466464371e+03 1.086077885645e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=118699053. IVT= 111528 IEndB= 111528 NGot= 402653184 MDV= 286633732 LenX= 286633732 LenY= 286603015 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= 15225 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -3.29577631e-01 3.22296160e-01 -7.55982684e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 8 7 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 0.027200827 -0.007285719 0.022035982 0.001484101 0.001257328 0.004779654 -0.016563137 -0.005206452 -0.001862511 0.000239406 -0.003454541 -0.003988657 0.007672959 -0.000245196 0.003013116 0.008452254 0.011618175 0.016460174 0.005649330 0.001071149 0.010478403 -0.009440686 -0.005318575 0.005635380 0.016139544 -0.016541513 -0.009936292 -0.005491477 -0.004412945 0.011216716 -0.007987767 0.009192403 -0.009365405 -0.006026534 -0.003201834 0.010841267 -0.004062485 0.009924456 -0.006960324 -0.010910188 0.007291752 0.003474298 -0.003336875 -0.002197491 -0.014200220 -0.000352987 0.007877553 -0.005371671 0.000179692 -0.004390381 0.005067712 -0.002909642 0.002851649 0.005000055 0.005153956 -0.003340488 -0.003500249 -0.010912375 -0.004000432 -0.001821246 0.000305639 0.000857159 -0.015534993 0.002434672 -0.000807479 -0.015401551 -0.003925020 -0.005314738 0.001185497 0.003595464 -0.005071987 0.003685117 0.001815388 0.001547838 -0.014706755 0.004810767 0.015985132 -0.000784172 0.004204027 -0.005058578 0.001925435 0.004543769 -0.000515407 -0.004967952 -0.003768232 -0.001825662 0.005435180 -0.002417820 0.005376147 -0.003623189 -0.005776569 0.003338678 0.001791200 0.027200827 0.007988476 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -596.631454749977 -596.631708167313 -0.000253417336 -596.631708484039 -0.000000316725 -596.631709247555 -0.000000763516 -596.631747672677 -0.000038425122 -596.631747837479 -0.000000164802 -596.631747808146 0.000000029332 -596.631747886218 -0.000000078071 -596.631747888653 -0.000000002435 -596.631747888718 -0.000000000065 -596.631747888736 -0.000000000018 -596.631747888742 -0.000000000006 -596.631747889 12 5.935205121519e+02 -3.130429873713e+03 1.069171378874e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=118699053. IVT= 111528 IEndB= 111528 NGot= 402653184 MDV= 286633732 LenX= 286633732 LenY= 286603015 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= 15225 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 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 -18.752062 -13.989677 -9.945182 -9.923942 -9.919536 -9.917962 -9.909962 -9.903593 -9.902317 -9.901978 -9.901579 -9.896050 -9.892833 -9.887224 -0.919071 -0.844581 -0.771584 -0.719235 -0.683854 -0.679732 -0.668717 -0.613685 -0.568419 -0.554744 -0.540686 -0.516759 -0.494575 -0.458990 -0.451863 -0.434205 -0.415262 -0.407463 -0.395018 -0.388522 -0.386579 -0.369038 -0.365766 -0.353816 -0.350457 -0.336481 -0.321373 -0.311834 -0.304067 -0.296293 -0.293779 -0.290018 -0.285917 -0.261069 -0.221958 -0.215690 -0.212441 -0.166891 -0.035025 -0.033839 0.044336 0.078900 0.090724 0.097397 0.101270 0.107999 0.114888 0.120335 0.128746 0.134515 0.135625 0.142969 0.148874 0.154665 0.158908 0.165783 0.171428 0.175606 0.181161 0.191595 0.197019 0.200307 0.207536 0.217601 0.222194 0.225982 0.240325 0.247144 0.253826 0.275214 0.280915 0.284679 0.294739 0.305064 0.308294 0.319964 0.333848 0.334899 0.346191 0.350398 0.358834 0.361770 0.371022 0.373068 0.381424 0.392365 0.405403 0.409936 0.414859 0.420256 0.428400 0.438907 0.445175 0.457676 0.465055 0.479770 0.499701 0.511422 0.513924 0.529940 0.533867 0.559722 0.605736 0.612013 0.634199 0.639139 0.667760 0.681427 0.718738 0.753944 0.761893 0.786364 0.826982 0.847123 0.858462 0.885762 0.905504 0.908904 0.923135 0.936804 0.956483 0.961366 0.978981 0.991136 1.019519 1.040208 1.051678 1.065250 1.070130 1.078840 1.123460 1.146679 1.155380 1.173698 1.176068 1.179161 1.194121 1.242074 1.262235 1.327095 1.355063 1.387610 1.485103 1.494481 1.552063 1.733215 22.332347 22.473511 22.538853 22.560504 22.584911 22.589835 22.633002 22.659336 22.670695 22.679413 22.695005 22.781608 31.549019 41.524395 29.118448 22.048957 15.960774 15.957240 15.958388 15.958171 15.955286 15.955977 15.955983 15.956180 15.955044 15.954506 15.956403 15.956214 2.517967 1.703440 1.489438 1.507904 1.512659 1.562529 1.607881 1.614761 1.410627 1.575951 1.445341 1.459017 1.209091 1.149312 1.343398 1.241042 1.138577 1.274301 1.225626 1.181433 1.193564 1.286799 1.261972 1.336531 1.195124 1.282609 1.431096 1.080281 1.137296 1.311290 1.376136 1.603698 1.475780 1.808754 1.128612 1.244696 2.124129 1.664022 1.365002 1.398189 1.451711 1.418967 1.305400 1.201066 1.340333 1.080786 1.529155 1.109611 1.323241 1.128418 1.388307 1.200293 1.340091 1.422918 1.402218 1.422903 1.294299 1.257030 1.309556 1.466755 1.521560 1.245009 1.349756 1.157687 1.303486 1.419461 1.356152 1.213196 1.519263 1.337994 1.304577 1.401135 1.328672 1.775948 1.742572 1.550921 1.386064 1.712561 1.465729 1.452855 1.999992 1.648568 2.063306 1.590055 1.649488 1.272676 1.621645 1.730068 1.992409 2.020016 2.298787 2.134222 2.332072 2.179916 2.130251 2.239145 2.072984 2.093495 2.322628 1.940986 1.799617 2.100298 2.383273 2.245727 2.116490 2.922178 1.928172 2.439176 2.743853 2.482530 1.997824 2.492900 2.410217 2.895878 2.774879 2.877347 2.871379 2.975766 2.957161 2.919895 2.717630 2.944156 3.007262 2.832937 2.939561 2.866223 2.852187 2.753437 2.763418 2.869494 2.595231 2.639404 2.640497 2.609007 2.612390 2.706503 2.862357 2.671861 2.698790 2.787583 2.885900 2.958370 2.900267 2.905725 3.979044 4.833813 57.407324 57.412170 57.410673 57.406027 57.398917 57.409644 57.403557 57.376349 57.387626 57.385700 57.395522 57.381218 80.073320 105.848277 5.935205121519D+02 PT1856.500S 2017-06-13T10:25:58.000+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 O N 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 -0.423629 -0.033974 -0.064508 -0.473082 -0.432534 -0.380659 -0.384881 -0.536373 0.480745 -0.413823 -0.403520 -0.239245 -0.254872 -0.244946 0.186761 0.180324 0.237716 0.228800 0.208066 0.253867 0.172816 0.178341 0.221731 0.221002 0.195436 0.333275 0.244237 0.250618 0.229925 0.230273 0.232113 0.00000 -9.91796 -9.90996 -9.90359 -9.90232 -9.90198 -9.90158 -9.89605 -9.89283 -9.88722 -0.91907 -0.84458 -0.77158 -0.71924 -0.68385 -0.67973 -0.66872 -0.61369 -0.56842 -0.55474 -0.54069 -0.51676 -0.49458 -0.45899 -0.45186 -0.43420 -0.41526 -0.40746 -0.39502 -0.38852 -0.38658 -0.36904 -0.36577 -0.35382 -0.35046 -0.33648 -0.32137 -0.31183 -0.30407 -0.29629 -0.29378 -0.29002 -0.28592 -0.26107 -0.22196 -0.21569 -0.21244 -0.16689 -0.03502 -0.03384 0.04434 0.07890 0.09072 0.09740 0.10127 0.10800 0.11489 0.12033 0.12875 0.13451 0.13562 0.14297 0.14887 0.15467 0.15891 0.16578 0.17143 0.17561 0.18116 0.19160 0.19702 0.20031 0.20754 0.21760 0.22219 0.22598 0.24032 0.24714 0.25383 0.27521 0.28092 0.28468 0.29474 0.30506 0.30829 0.31996 0.33385 0.33490 0.34619 0.35040 0.35883 0.36177 0.37102 0.37307 0.38142 0.39236 0.40540 0.40994 0.41486 0.42026 0.42840 0.43891 0.44518 0.45768 0.46506 0.47977 0.49970 0.51142 0.51392 0.52994 0.53387 0.55972 0.60574 0.61201 0.63420 0.63914 0.66776 0.68143 0.71874 0.75394 0.76189 0.78636 0.82698 0.84712 0.85846 0.88576 0.90550 0.90890 0.92313 0.93680 0.95648 0.96137 0.97898 0.99114 1.01952 1.04021 1.05168 1.06525 1.07013 1.07884 1.12346 1.14668 1.15538 1.17370 1.17607 1.17916 1.19412 1.24207 1.26224 1.32709 1.35506 1.38761 1.48510 1.49448 1.55206 1.73321 22.33235 22.47351 22.53885 22.56050 22.58491 22.58983 22.63300 22.65934 22.67070 22.67941 22.69500 22.78161 31.54902 41.52439 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 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3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S 1.13237 0.85944 0.94629 0.92161 1.16516 1.05930 1.20747 0.41809 0.28798 0.44889 1.15940 0.83087 0.82976 0.76179 0.90884 0.90627 1.19538 0.07607 0.02895 0.39076 1.17447 0.81413 0.74232 0.53205 0.79031 0.89957 0.84224 0.06584 0.08861 0.09257 1.17429 0.81417 0.72547 0.62444 0.86352 0.89572 0.90855 0.08108 0.16160 0.19247 1.17427 0.81417 0.72561 0.62233 0.89318 0.86906 0.91117 0.11796 0.10877 0.17835 1.17433 0.81421 0.72951 0.63827 0.92000 0.80353 0.90787 0.13405 0.07184 0.17717 1.17434 0.81421 0.73024 0.63220 0.83083 0.88845 0.90799 0.06803 0.15635 0.17396 1.17431 0.81412 0.72943 0.67730 0.82506 0.92768 0.89155 0.04483 0.19393 0.19966 1.17442 0.81396 0.75701 0.40086 0.88284 0.77641 0.91728 -0.09194 0.17097 -0.24877 1.17439 0.81401 0.75152 0.55951 0.91445 0.77637 0.92180 0.12132 0.22215 0.12287 1.17439 0.81406 0.75079 0.55623 0.89614 0.78367 0.93231 0.09689 0.22426 0.22028 1.17442 0.81414 0.75488 0.52495 0.89226 0.77380 0.93660 -0.00331 0.21434 0.14664 1.17442 0.81415 0.75534 0.51921 0.90333 0.77707 0.92183 0.11637 0.22521 0.01429 1.17442 0.81417 0.75493 0.53379 0.90840 0.78138 0.91220 0.13770 0.23268 -0.00321 0.51680 0.30530 0.51304 0.30433 0.50916 0.26506 0.50976 0.26924 0.51200 0.27751 0.51533 0.24790 0.51024 0.31234 0.51067 0.31773 0.51672 0.26747 0.51226 0.26601 0.51154 0.29647 0.49087 0.17936 0.51200 0.22174 0.51640 0.25244 0.51634 0.25924 0.51640 0.25987 0.51609 0.25727 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 O N 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 -0.446603 -0.088104 -0.042115 -0.441314 -0.414867 -0.370772 -0.376604 -0.477875 0.446958 -0.378380 -0.449021 -0.228722 -0.221227 -0.246464 0.177901 0.182633 0.225785 0.220998 0.210488 0.236771 0.177420 0.171600 0.215812 0.221738 0.191982 0.329767 0.266260 0.231158 0.224422 0.223732 0.226642 0.00000 -2.03302644e-01 4.51244001e-01 -6.85000992e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.5167 1.1469 -1.7411 2.1480 -88.7849 -81.1977 -82.0251 3.2600 -5.4797 2.2192 -4.7824 2.8049 1.9775 3.2600 -5.4797 2.2192 -82.7270 0.1602 5.1079 25.0504 48.3297 -22.8799 -25.8214 2.2933 5.4193 5.0264 -4285.4420 -466.5549 -498.8640 111.4233 -218.7411 93.9346 -51.1488 -122.2232 -59.3890 -703.9881 -782.8741 -173.0638 18.0649 -15.6844 16.9097 0 -596.6317479 3.47E-9 3.096E-5 -3.5555674,2.0853465,1.4702209,2.4236981,-4.0740071,1.6499208 C01 [X(C12H17N1O1)] -0.2033026 0.451244 -0.685001 @ -0.000022771 0.000020432 0.000085285 0.000095067 -0.000023829 0.000038861 0.000001373 0.000005885 -0.000055102 -0.000023748 0.000028223 0.000004895 0.000002475 -0.000014301 0.000006750 -0.000031473 -0.000061610 -0.000011192 -0.000043504 0.000031223 -0.000027803 -0.000011362 -0.000032229 0.000010717 0.000032718 0.000089148 0.000008917 0.000063679 -0.000097149 -0.000035163 -0.000077238 0.000026383 -0.000013435 -0.000046059 0.000028221 0.000002785 0.000050548 -0.000018063 -0.000049783 -0.000007226 -0.000025181 0.000051192 -0.000016113 0.000019752 -0.000001286 0.000000025 -0.000005496 0.000009144 0.000001169 0.000002122 -0.000002360 0.000003122 -0.000005894 0.000004919 0.000008302 0.000005364 0.000001926 -0.000020295 0.000013964 0.000008037 0.000009345 0.000008000 -0.000003892 -0.000001585 0.000001928 0.000018584 -0.000001648 -0.000006967 -0.000001286 0.000028561 -0.000001527 -0.000007365 -0.000032165 -0.000009822 -0.000017748 0.000033427 -0.000024208 -0.000048287 -0.000006029 0.000060635 0.000005173 0.000011291 -0.000001636 0.000006679 0.000001772 -0.000018945 0.000005495 -0.000004041 -0.000003796 0.000005768 0.000002380 0.000009373 -0.000000426 174.13449999999995 AuxInfo=1/0/N:14,12,13,10,11,4,5,6,7,8,9,3,2,1/E:(2,3)(4,5)(6,7)(8,9)/CRV:1.3,2.3,3.3,4.3,5.3,11.3/rA:31ONCCCCCCC3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;s1;s3;s3;s2s4;s2s5;s2;s8;s9;s9;s10;s11;s12s13;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s1;s10;s11;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2068 CBGUSER 000078461 EM64L-G09RevD.01 13-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 87 C1[X(C12H17NO)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 174.13449999999995 0 1 AuxInfo=1/0/N:14,12,13,10,11,4,5,6,7,8,9,3,2,1/E:(2,3)(4,5)(6,7)(8,9)/CRV:1.3,2.3,3.3,4.3,5.3,11.3/rA:31ONCCCCCCC3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;s1;s3;s3;s2s4;s2s5;s2;s8;s9;s9;s10;s11;s12s13;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s1;s10;s11;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-5410.inp" -scrdir="/scratch/" chk=000078461-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000078461 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 16 14 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 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 0 0 0 0 0 0 0 0 0 0 0 0 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 (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| 0.000209 0.000066 0.063183 0.020107 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -5.342217e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 871.1062080050 174 404 174 52 52 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 31 31 31 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 0 174.13449999999995 AuxInfo=1/0/N:14,12,13,10,11,4,5,6,7,8,9,3,2,1/E:(2,3)(4,5)(6,7)(8,9)/CRV:1.3,2.3,3.3,4.3,5.3,11.3/rA:31ONCCCCCCC3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;s1;s3;s3;s2s4;s2s5;s2;s8;s9;s9;s10;s11;s12s13;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s1;s10;s11;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.259530 0.000000 1.474682 2.931651 0.000000 2.506888 2.489658 1.541643 0.000000 2.412606 2.494211 1.534183 2.522748 0.000000 3.853020 1.483388 2.532219 1.543078 2.930506 0.000000 3.793035 1.483950 2.527532 2.926731 1.541936 2.456657 0.000000 5.720679 1.481193 4.345590 3.823896 3.826013 2.465776 2.464971 0.000000 6.604557 2.512741 5.322752 4.418678 4.977005 3.082709 3.817585 1.526752 0.000000 6.566028 2.957941 5.492228 4.460636 5.146616 3.485061 4.301333 2.557889 1.418107 0.000000 7.807783 3.750030 6.473597 5.504872 6.241151 4.066674 4.992909 2.556334 1.416387 2.440637 0.000000 7.729252 4.339524 6.736979 5.563397 6.494311 4.663044 5.709272 3.857571 2.457779 1.412053 2.819833 0.000000 8.814213 4.918160 7.563864 6.437014 7.396461 5.117983 6.250689 3.859658 2.460394 2.823809 1.414355 2.444259 0.000000 8.783470 5.159738 7.682357 6.466184 7.509117 5.370918 6.555041 4.372204 2.846261 2.451962 2.449964 1.415498 1.413687 0.000000 2.128189 3.339325 1.115349 2.172889 2.173119 2.796688 2.800392 4.570251 5.672264 6.082258 6.673918 7.345577 7.847777 8.146876 0.000000 2.820943 3.442890 2.193248 1.109150 3.492128 2.178803 3.926943 4.634227 5.088560 5.149439 6.006342 6.102623 6.847564 6.893806 2.495934 0.000000 2.705112 2.762597 2.167574 1.106092 2.791005 2.178251 3.332485 4.100248 4.462077 4.153426 5.655537 5.158035 6.435644 6.226660 3.082748 1.794088 0.000000 2.604048 2.773945 2.155594 2.787632 1.105429 3.341100 2.179951 4.111091 5.040564 4.912062 6.404096 6.186820 7.431591 7.342992 3.077857 3.807140 2.599411 0.000000 2.662556 3.449592 2.173847 3.484088 1.105316 3.925906 2.185861 4.640923 5.912639 6.155163 7.142292 7.522710 8.353911 8.523788 2.487351 4.336926 3.804287 1.789223 0.000000 4.673492 2.112404 3.492714 2.183680 3.926220 1.104099 3.401270 2.647012 2.670771 2.934928 3.498138 3.896657 4.342922 4.513737 3.809269 2.524084 2.497321 4.152452 4.967780 0.000000 4.211156 2.156671 2.823325 2.190484 3.362618 1.123474 2.759103 2.785606 3.578189 4.297699 4.287683 5.441220 5.438587 5.936991 2.623513 2.491148 3.104397 4.045431 4.170499 1.792124 0.000000 4.159805 2.161933 2.826895 3.372405 2.186686 2.769193 1.123149 2.786657 4.262024 5.018885 5.219925 6.408583 6.570779 7.082341 2.636835 4.186902 4.049182 3.102546 2.489198 3.764667 2.596504 0.000000 4.584663 2.112501 3.484968 3.918541 2.178988 3.401596 1.105978 2.648599 3.978847 4.413899 5.162368 5.809534 6.399618 6.676006 3.815412 4.965881 4.135206 2.491353 2.535744 4.212502 3.758928 1.793074 0.000000 6.159196 2.093253 4.848036 4.582121 3.989123 3.392432 2.556024 1.109175 2.157407 2.996024 3.110001 4.267294 4.349783 4.820566 5.109646 5.501613 4.768013 4.192664 4.644441 3.688444 3.721393 2.932002 2.255177 0.000000 6.093841 2.167661 4.638309 4.195260 4.286550 2.726814 2.861755 1.120987 2.169445 3.453691 2.644314 4.618962 4.052297 4.862652 4.593226 4.850003 4.712112 4.803835 4.989304 2.953960 2.575731 2.728080 3.171783 1.784702 0.000000 0.991202 4.808171 2.025339 2.656690 3.283295 4.110378 4.529762 6.244107 7.021553 6.974991 8.144953 8.052937 9.091190 9.053880 2.428018 2.559657 2.915988 3.502524 3.587564 4.810621 4.381761 4.805100 5.414877 6.809253 6.545633 0.000000 5.811974 2.632583 4.874285 3.958323 4.433958 3.291488 3.828038 2.736964 2.164678 1.095902 3.425709 2.189827 3.919522 3.451895 5.611712 4.765993 3.471154 4.028587 5.440587 2.967699 4.272230 4.721935 3.912989 3.053502 3.785779 6.286716 0.000000 8.107275 4.064153 6.696835 5.859329 6.482060 4.335589 5.125403 2.757341 2.177959 3.436143 1.097714 3.917522 2.178586 3.442628 6.720509 6.315378 6.193826 6.811948 7.291840 3.919991 4.277395 5.117488 5.313122 3.268722 2.391704 8.437734 4.330187 0.000000 7.967572 4.994354 7.139145 5.953210 6.903975 5.293311 6.310742 4.732613 3.448473 2.176267 3.916103 1.096279 3.438431 2.180029 7.864034 6.475153 5.362243 6.438221 7.936537 4.537394 6.182136 7.119720 6.384824 5.079830 5.584120 8.275311 2.524274 5.013788 0.000000 9.764434 5.868708 8.482067 7.351232 8.361078 5.991342 7.162811 4.733561 3.450319 3.919908 2.178726 3.439557 1.096115 2.179850 8.680687 7.683331 7.420038 8.459320 9.295636 5.205416 6.174591 7.375175 7.317749 5.201312 4.734945 10.003626 5.015569 2.505256 4.346936 0.000000 9.714734 6.225946 8.669043 7.396677 8.536904 6.372931 7.630294 5.468102 3.942243 3.445604 3.444261 2.183698 2.181496 1.095982 9.157380 7.757009 7.095825 8.319579 9.564922 5.458153 6.943352 8.173094 7.743013 5.891898 5.937975 9.943266 4.360957 4.348741 2.514334 2.514005 0.000000 C12H17NO 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 0 174.13449999999995 AuxInfo=1/0/N:14,12,13,10,11,4,5,6,7,8,9,3,2,1/E:(2,3)(4,5)(6,7)(8,9)/CRV:1.3,2.3,3.3,4.3,5.3,11.3/rA:31ONCCCCCCC3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;s1;s3;s3;s2s4;s2s5;s2;s8;s9;s9;s10;s11;s12s13;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s1;s10;s11;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.7874133 0.3019763 0.2858017 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= 7021 NPrTT= 35325 LenC2= 6490 LenP2D= 21868. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 174 RedAO= T EigKep= 1.02D-03 NBF= 174 NBsUse= 174 1.00D-06 EigRej= -1.00D+00 NBFU= 174 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= 171 172 172 172 172 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 0 1 -596.384434799609 -596.457231569906 -0.072796770297 -596.621428253892 -0.164196683986 -596.626852230312 -0.005423976420 -596.631316719053 -0.004464488741 -596.631525187859 -0.000208468806 -596.631546841190 -0.000021653331 -596.631550710080 -0.000003868891 -596.631736547068 -0.000185836988 -596.631736833258 -0.000000286190 -596.631736828639 0.000000004619 -596.631736906734 -0.000000078095 -596.631736907662 -0.000000000928 -596.631736907909 -0.000000000247 -596.631736907923 -0.000000000015 -596.631736908 15 5.935205691253e+02 -3.130429922525e+03 1.069171408486e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=118699345. IVT= 111820 IEndB= 111820 NGot= 402653184 MDV= 286633440 LenX= 286633440 LenY= 286602723 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= 15225 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= 31. Will process 32 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111 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= 402652696 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=118596602. 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= 15225 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 96 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 93 vectors produced by pass 0 Test12= 6.61D-15 1.04D-09 XBig12= 2.13D+02 7.64D+00. AX will form 93 AO Fock derivatives at one time. 93 vectors produced by pass 1 Test12= 6.61D-15 1.04D-09 XBig12= 4.68D+01 1.81D+00. 93 vectors produced by pass 2 Test12= 6.61D-15 1.04D-09 XBig12= 1.94D-01 5.03D-02. 93 vectors produced by pass 3 Test12= 6.61D-15 1.04D-09 XBig12= 3.04D-05 5.94D-04. 47 vectors produced by pass 4 Test12= 6.61D-15 1.04D-09 XBig12= 8.39D-09 1.05D-05. 3 vectors produced by pass 5 Test12= 6.61D-15 1.04D-09 XBig12= 6.55D-13 6.19D-08. 2 vectors produced by pass 6 Test12= 6.61D-15 1.04D-09 XBig12= 3.41D-16 1.76D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 424 with 96 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 133.57 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 170.976 8.604 123.416 -10.874 11.393 106.322 259.388 20.927 224.622 -29.871 41.685 195.412 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1477.900S 2017-06-13T10:32:16.000+02:00 -18.75207 -13.98970 -9.94518 -9.92395 -9.91953 -9.91796 -9.90995 -9.90358 -9.90232 -9.90198 -9.90157 -9.89604 -9.89283 -9.88721 -0.91907 -0.84458 -0.77159 -0.71923 -0.68385 -0.67973 -0.66871 -0.61368 -0.56842 -0.55474 -0.54068 -0.51676 -0.49457 -0.45899 -0.45186 -0.43421 -0.41527 -0.40746 -0.39502 -0.38852 -0.38658 -0.36903 -0.36576 -0.35381 -0.35046 -0.33648 -0.32137 -0.31183 -0.30407 -0.29629 -0.29378 -0.29002 -0.28592 -0.26107 -0.22195 -0.21569 -0.21244 -0.16691 -0.03502 -0.03384 0.04434 0.07890 0.09073 0.09740 0.10128 0.10800 0.11489 0.12035 0.12875 0.13452 0.13563 0.14297 0.14887 0.15467 0.15891 0.16579 0.17143 0.17561 0.18116 0.19160 0.19701 0.20030 0.20754 0.21761 0.22220 0.22599 0.24033 0.24716 0.25383 0.27522 0.28093 0.28470 0.29478 0.30507 0.30829 0.31997 0.33387 0.33490 0.34619 0.35040 0.35883 0.36177 0.37101 0.37306 0.38143 0.39237 0.40543 0.40995 0.41488 0.42026 0.42840 0.43890 0.44517 0.45768 0.46505 0.47976 0.49972 0.51143 0.51391 0.52995 0.53389 0.55972 0.60574 0.61200 0.63414 0.63914 0.66779 0.68142 0.71873 0.75391 0.76190 0.78637 0.82697 0.84716 0.85845 0.88578 0.90550 0.90891 0.92314 0.93681 0.95649 0.96137 0.97899 0.99112 1.01952 1.04020 1.05168 1.06525 1.07016 1.07886 1.12347 1.14668 1.15538 1.17370 1.17608 1.17917 1.19414 1.24208 1.26224 1.32709 1.35507 1.38761 1.48511 1.49448 1.55205 1.73320 22.33235 22.47351 22.53885 22.56051 22.58491 22.58984 22.63300 22.65934 22.67070 22.67942 22.69501 22.78161 31.54900 41.52439 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 O N 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 -0.446586 -0.088232 -0.042175 -0.441293 -0.414641 -0.370607 -0.376547 -0.477778 0.446967 -0.378317 -0.449053 -0.228789 -0.221225 -0.246467 0.177853 0.182623 0.225753 0.220915 0.210427 0.236759 0.177371 0.171533 0.215824 0.221702 0.191984 0.329778 0.266224 0.231177 0.224438 0.223737 0.226645 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 O N C C C C C C C C C C C C -0.116808 -0.088232 0.135678 -0.032917 0.016701 0.043523 0.010810 -0.064092 0.446967 -0.112094 -0.217876 -0.004351 0.002512 -0.019822 0.00000 -2.57034059e-01 2.05332788e-01 7.78686403e-01 1.70976365e+02 8.60419663e+00 1.23415788e+02 -1.08742270e+01 1.13932727e+01 1.06322111e+02 -11.8816 -1.8848 -0.0009 -0.0005 -0.0002 14.1160 33.0246 48.1049 58.2815 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 32.8905 48.0317 58.1672 122.7998 194.7954 224.5800 227.8085 260.1845 297.9462 311.5884 340.8976 350.5597 406.0833 423.6936 460.0929 473.5633 485.0541 590.6992 610.6616 619.8357 705.1056 738.0144 770.8626 807.4407 813.2823 836.2705 861.0467 910.6425 927.2660 961.8081 974.4814 983.2306 989.5918 997.1537 1005.0446 1020.4609 1026.3489 1040.8846 1074.6018 1093.3391 1110.2282 1130.5614 1134.9323 1152.4316 1169.6328 1178.9874 1194.1715 1210.5712 1237.6159 1258.6362 1272.7997 1278.6868 1307.3706 1311.5159 1318.6367 1333.6946 1347.4680 1362.3474 1377.7818 1391.7294 1399.0130 1440.4003 1449.8776 1458.3283 1464.3773 1469.4940 1479.4712 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