Gaussian 09 GINC-KIMIK2132 CBGUSER 000064963 EM64L-G09RevD.01 30-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 152.11239999999998 0 1 AuxInfo=1/0/N:5,7,6,8,9,11,10,12,1,2,3,4/E:(1,2,3,4,5,6,7,8)(9,10,11,12)/rA:32NNNNCCCCCCCCHHHHHHHHHHHHHHHHHHHH/rB:;;;s1;s1;s2s5;s3s6;s2;s3;s4s9;s4s10;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s1;s2;s3;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-18275.inp" -scrdir="/scratch/" chk=000064963.chk nprocshared=8 mem=31GB #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 000064963 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 14 14 14 14 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 2 2 2 2 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 8 8 9 9 9 10 10 10 11 11 12 12 5 6 29 7 9 30 8 10 31 11 12 32 7 13 14 8 15 16 17 18 19 20 11 21 22 12 23 24 25 26 27 28 1.468 1.4687 1.02 1.4672 1.4708 1.019 1.4629 1.4677 1.0197 1.4567 1.4598 1.0193 1.5337 1.0979 1.093 1.536 1.0973 1.0925 1.0968 1.0938 1.0977 1.0922 1.5389 1.0974 1.0972 1.5398 1.0971 1.0974 1.0963 1.0969 1.0968 1.0962 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 5 6 7 7 9 8 8 10 11 11 12 1 1 1 7 7 13 1 1 1 8 8 15 2 2 2 5 5 17 3 3 3 6 6 19 2 2 2 11 11 21 3 3 3 12 12 23 4 4 4 9 9 25 4 4 4 10 10 27 1 1 1 2 2 2 3 3 3 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 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 6 29 29 9 30 30 10 31 31 12 32 32 7 13 14 13 14 14 8 15 16 15 16 16 5 17 18 17 18 18 6 19 20 19 20 20 11 21 22 21 22 22 12 23 24 23 24 24 9 25 26 25 26 26 10 27 28 27 28 28 114.0174 108.9025 108.9735 114.0176 111.0343 110.0392 116.1509 109.6543 109.0283 113.6936 110.4032 109.9033 113.8804 107.0108 110.9737 108.0078 111.6264 104.7729 112.7574 107.6419 110.1757 107.8874 112.4714 105.5009 109.8261 107.8835 111.7833 108.3486 113.1546 105.5731 114.5421 107.3668 108.8367 108.0792 112.796 104.6057 115.94 110.2581 106.1347 111.2417 107.2662 105.2688 116.1509 106.0613 110.144 107.3361 111.1674 105.234 110.9695 111.0704 109.1289 109.9791 108.2372 107.3394 109.4201 108.7026 112.1487 109.0037 110.6552 106.8173 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 6 6 29 29 29 5 5 5 29 29 29 9 9 9 30 30 30 7 7 7 30 30 30 10 10 10 31 31 31 8 8 8 31 31 31 12 12 12 32 32 32 11 11 11 32 32 32 1 1 1 13 13 13 14 14 14 1 1 1 15 15 15 16 16 16 2 2 2 21 21 21 22 22 22 3 3 3 23 23 23 24 24 24 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 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 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 9 9 9 9 9 9 8 8 8 8 8 8 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 7 13 14 7 13 14 8 15 16 8 15 16 5 17 18 5 17 18 11 21 22 11 21 22 6 19 20 6 19 20 12 23 24 12 23 24 9 25 26 9 25 26 10 27 28 10 27 28 2 17 18 2 17 18 2 17 18 3 19 20 3 19 20 3 19 20 4 25 26 4 25 26 4 25 26 4 27 28 4 27 28 4 27 28 -76.0041 164.7207 50.9641 45.9218 -73.3534 172.8899 -69.9506 171.1729 56.6137 168.1626 49.2862 -65.273 -108.6842 133.414 17.7724 16.295 -101.6067 142.7517 69.3531 -58.1636 -171.679 -56.1538 176.3295 62.8141 -64.9972 174.9863 62.2896 59.1311 -60.8855 -173.5821 -49.1092 -168.2398 78.3783 -173.5597 67.3098 -46.0722 -179.1848 58.146 -59.9976 -55.137 -177.8062 64.0502 -167.5831 73.4783 -44.3993 68.0989 -50.8397 -168.7173 167.4059 -74.9815 41.728 -73.8865 43.7261 160.4356 40.7779 158.3906 -84.9 171.4629 -68.9178 46.2289 -69.8037 49.8156 164.9622 46.1345 165.7538 -79.0996 -81.3242 41.9745 158.9546 45.7029 169.0016 -74.0183 160.3291 -76.3723 40.6079 95.0583 -146.1899 -29.0058 -146.5073 -27.7555 89.4286 -31.9216 86.8303 -155.9857 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 186 192 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 32 32 32 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= 6328 NPrTT= 31188 LenC2= 6103 LenP2D= 20947. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 160 RedAO= T EigKep= 2.84D-03 NBF= 160 NBsUse= 160 1.00D-06 EigRej= -1.00D+00 NBFU= 160 Using GEDIIS/GDIIS optimizer. local minimum Step number 9 out of a maximum of 186 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00240 0.00360 0.00415 0.00442 0.00709 0.00782 0.00855 0.01167 0.01225 0.01436 0.01687 0.01888 0.02495 0.03040 0.03627 0.03779 0.03964 0.04422 0.04707 0.04897 0.05200 0.05295 0.05407 0.05447 0.05476 0.05615 0.05959 0.06335 0.06747 0.07009 0.08232 0.09080 0.09157 0.09225 0.09605 0.09627 0.09969 0.10266 0.10415 0.10538 0.12183 0.12599 0.12791 0.12935 0.13112 0.13155 0.13398 0.13427 0.13580 0.15013 0.15436 0.20612 0.21740 0.22201 0.22314 0.22578 0.23897 0.24376 0.27779 0.28330 0.28636 0.30037 0.33378 0.33686 0.33949 0.33963 0.33993 0.34000 0.34014 0.34036 0.34053 0.34085 0.34103 0.34160 0.34225 0.34462 0.34571 0.34705 0.35196 0.35271 0.35845 0.36321 0.36669 0.37089 0.38129 0.39648 0.44111 0.44402 0.44478 0.44584 RFO step: Lambda=-4.24055414D-07. 1 2 3 0.00110635 0.00000166 0.00000000 0.00000321 0.00000273 0.00000273 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 A59 A60 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 2.79181 2.80026 1.93963 2.79109 2.77777 1.93731 2.78793 2.79427 1.93968 2.79078 2.79808 1.94822 2.95600 2.09737 2.08365 2.94428 2.09378 2.10671 2.10063 2.08701 2.09072 2.08338 2.94843 2.10202 2.09357 2.92328 2.09395 2.12010 2.09616 2.12251 2.11578 2.09116 2.03296 1.97158 1.97940 2.10444 1.98099 1.98872 2.10055 1.97426 1.95543 2.04267 1.93106 1.92522 2.03170 1.89412 1.88713 1.90249 1.86969 1.87271 1.92642 1.88588 1.97497 1.91184 1.88928 1.87423 1.99004 1.91172 1.88569 1.90501 1.89671 1.87093 2.04565 1.88696 1.88163 1.89896 1.88680 1.85501 2.08899 1.89005 1.87067 1.87565 1.87624 1.84887 1.98764 1.86444 1.99062 1.89297 1.86779 1.85407 1.94135 1.90360 1.96181 1.91408 1.87940 1.86159 1.93672 1.95627 1.90768 1.89777 1.90333 1.85993 -1.28978 2.84044 0.81443 1.04691 -1.10606 -3.13207 -1.27689 2.91614 0.84328 2.67310 0.58294 -1.48991 -1.67123 2.47172 0.43921 0.77994 -1.36030 2.89037 1.06564 -1.09036 -3.07794 -1.38271 2.74447 0.75689 -1.13852 2.99214 0.99344 1.24006 -0.91248 -2.91118 -0.84733 -2.93672 1.30359 3.04985 0.96046 -1.08241 -3.02366 1.14616 -0.91464 -0.79856 -2.91194 1.31045 -3.07762 1.08008 -0.97790 0.97764 -1.14785 3.07736 2.86083 -1.27845 0.75654 -1.27373 0.87018 2.90517 0.74734 2.89124 -1.35695 2.89825 -1.23853 0.76897 -1.31051 0.83589 2.84340 0.72802 2.87442 -1.40126 -1.26238 0.84484 2.86404 0.90058 3.00780 -1.25618 2.88393 -1.29203 0.72717 1.54291 -2.58094 -0.55939 -2.66709 -0.50776 1.51379 -0.67351 1.48583 -2.77581 0.00019 0.00020 0.00010 0.00001 -0.00004 0.00002 0.00004 0.00004 0.00000 0.00005 0.00005 0.00003 -0.00006 -0.00001 -0.00003 0.00001 -0.00004 -0.00001 -0.00006 -0.00002 -0.00004 -0.00005 -0.00001 0.00001 0.00000 0.00006 -0.00004 0.00000 0.00000 -0.00004 -0.00003 0.00001 0.00001 -0.00004 0.00000 -0.00002 0.00000 0.00002 -0.00003 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00002 -0.00002 0.00002 0.00004 -0.00002 0.00001 -0.00001 -0.00003 0.00000 0.00003 0.00001 0.00000 -0.00005 0.00001 0.00001 0.00003 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00002 0.00004 0.00001 -0.00001 -0.00004 -0.00001 0.00000 0.00001 -0.00002 -0.00001 0.00001 0.00001 0.00000 0.00004 -0.00002 -0.00001 0.00001 -0.00003 0.00001 -0.00005 -0.00001 0.00003 0.00005 -0.00001 -0.00001 0.00003 0.00001 0.00001 -0.00001 -0.00003 -0.00003 -0.00003 -0.00004 -0.00003 0.00003 0.00002 0.00003 0.00001 0.00000 -0.00001 0.00001 0.00001 -0.00001 -0.00002 -0.00001 -0.00002 -0.00002 -0.00001 -0.00002 -0.00001 -0.00001 -0.00003 -0.00002 -0.00002 -0.00004 -0.00003 -0.00004 -0.00002 -0.00002 -0.00003 -0.00001 0.00002 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00002 -0.00002 0.00000 -0.00002 -0.00002 0.00000 -0.00001 0.00001 -0.00001 -0.00002 0.00000 0.00000 0.00000 0.00002 0.00000 0.00000 0.00002 -0.00002 -0.00002 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00001 0.00002 0.00002 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00059 0.00048 0.00021 0.00002 0.00005 0.00006 0.00029 0.00032 0.00012 0.00010 -0.00009 0.00009 -0.00025 -0.00008 -0.00005 -0.00023 -0.00012 -0.00004 -0.00012 -0.00002 -0.00012 -0.00003 -0.00005 0.00008 -0.00008 -0.00001 -0.00013 -0.00001 0.00005 -0.00006 0.00005 0.00005 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0.00201 0.00008 0.00022 0.00065 -0.00044 -0.00030 0.00013 0.00020 0.00034 0.00077 0.00014 0.00008 0.00025 0.00040 0.00034 0.00051 0.00019 0.00013 0.00030 0.00024 0.00047 0.00056 0.00020 0.00042 0.00052 0.00044 0.00066 0.00076 0.00045 0.00051 0.00023 0.00014 -0.00009 0.00002 0.00004 -0.00001 -0.00003 0.00013 0.00026 0.00000 -0.00009 0.00001 -0.00012 0.00007 -0.00003 -0.00003 -0.00011 0.00002 -0.00003 -0.00012 0.00000 -0.00001 0.00007 0.00015 0.00000 -0.00001 -0.00005 -0.00007 -0.00013 0.00000 -0.00037 -0.00065 -0.00048 0.00019 0.00032 0.00026 -0.00025 -0.00009 -0.00016 0.00024 -0.00001 0.00005 -0.00003 -0.00013 0.00008 0.00000 0.00000 0.00009 0.00013 -0.00016 -0.00013 0.00015 0.00020 -0.00019 0.00020 -0.00038 0.00009 -0.00017 0.00039 -0.00014 -0.00004 0.00011 -0.00001 0.00002 -0.00013 0.00006 0.00008 -0.00001 0.00010 -0.00021 0.00006 -0.00004 -0.00002 -0.00011 -0.00013 0.00027 0.00016 -0.00015 0.00020 0.00011 -0.00006 0.00001 -0.00029 0.00002 -0.00007 -0.00020 0.00034 -0.00001 -0.00006 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0.00047 0.00091 -0.00035 -0.00007 0.00037 0.00027 0.00054 0.00098 0.00177 0.00198 0.00202 0.00190 0.00211 0.00215 0.00157 0.00179 0.00182 0.00026 0.00018 0.00023 0.00025 0.00017 0.00023 0.00052 0.00044 0.00049 2.79285 2.80126 1.94007 2.79125 2.77773 1.93739 2.78826 2.79458 1.93977 2.79101 2.79825 1.94832 2.95565 2.09730 2.08347 2.94411 2.09363 2.10664 2.10040 2.08700 2.09057 2.08323 2.94837 2.10208 2.09356 2.92342 2.09382 2.12008 2.09616 2.12238 2.11570 2.09121 2.03221 1.96993 1.97786 2.10447 1.98086 1.98875 2.09999 1.97409 1.95478 2.04275 1.93091 1.92512 2.03154 1.89376 1.88701 1.90298 1.86959 1.87298 1.92616 1.88539 1.97503 1.91220 1.88930 1.87457 1.98997 1.91143 1.88573 1.90515 1.89663 1.87121 2.04563 1.88692 1.88122 1.89937 1.88659 1.85529 2.08953 1.89011 1.87056 1.87525 1.87617 1.84878 1.98762 1.86422 1.99048 1.89338 1.86771 1.85416 1.94145 1.90351 1.96173 1.91448 1.87909 1.86160 1.93630 1.95620 1.90791 1.89819 1.90333 1.85978 -1.28943 2.84053 0.81445 1.04227 -1.11095 -3.13703 -1.27708 2.91596 0.84298 2.67797 0.58783 -1.48515 -1.67049 2.47254 0.43983 0.78060 -1.35956 2.89092 1.06364 -1.09228 -3.07973 -1.38457 2.74269 0.75524 -1.13853 2.99162 0.99282 1.23805 -0.91498 -2.91379 -0.84830 -2.93803 1.30239 3.05067 0.96093 -1.08183 -3.02293 1.14638 -0.91431 -0.79807 -2.91194 1.31056 -3.07832 1.07919 -0.97871 0.97718 -1.14849 3.07679 2.86234 -1.27726 0.75810 -1.27240 0.87118 2.90655 0.74918 2.89277 -1.35506 2.89845 -1.23806 0.76988 -1.31086 0.83582 2.84376 0.72829 2.87496 -1.40028 -1.26061 0.84682 2.86606 0.90248 3.00992 -1.25403 2.88551 -1.29025 0.72899 1.54317 -2.58077 -0.55915 -2.66684 -0.50759 1.51402 -0.67299 1.48626 -2.77531 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000203 0.000031 0.004211 0.001106 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -9.485160e-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 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 8 8 9 9 9 10 10 10 11 11 12 12 5 6 29 7 9 30 8 10 31 11 12 32 7 13 14 8 15 16 17 18 19 20 11 21 22 12 23 24 25 26 27 28 1.4774 1.4818 1.0264 1.477 1.4699 1.0252 1.4753 1.4787 1.0264 1.4768 1.4807 1.031 1.5642 1.1099 1.1026 1.558 1.108 1.1148 1.1116 1.1044 1.1064 1.1025 1.5602 1.1123 1.1079 1.5469 1.1081 1.1219 1.1092 1.1232 1.1196 1.1066 -DE/DX = 0.0002|-DE/DX = 0.0002|-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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 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 5 5 6 7 7 9 8 8 10 11 11 12 1 1 1 7 7 13 1 1 1 8 8 15 2 2 2 5 5 17 3 3 3 6 6 19 2 2 2 11 11 21 3 3 3 12 12 23 4 4 4 9 9 25 4 4 4 10 10 27 1 1 1 2 2 2 3 3 3 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 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 6 29 29 9 30 30 10 31 31 12 32 32 7 13 14 13 14 14 8 15 16 15 16 16 5 17 18 17 18 18 6 19 20 19 20 20 11 21 22 21 22 22 12 23 24 23 24 24 9 25 26 25 26 26 10 27 28 27 28 28 116.48 112.9634 113.4114 120.5756 113.5022 113.9451 120.3525 113.1169 112.0377 117.0365 110.6413 110.307 116.4078 108.5248 108.1244 109.0047 107.1254 107.2985 110.3757 108.0532 113.1573 109.5401 108.2476 107.3857 114.0207 109.5333 108.0423 109.1489 108.6735 107.1961 117.2071 108.1147 107.8094 108.8025 108.1055 106.2842 119.6903 108.292 107.1813 107.4666 107.5007 105.9322 113.8835 106.8243 114.0543 108.4591 107.0162 106.2302 111.231 109.0683 112.4037 109.6689 107.6818 106.6615 110.9661 112.086 109.3019 108.7345 109.0525 106.566 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 6 6 6 29 29 29 5 5 5 29 29 29 9 9 9 30 30 30 7 7 7 30 30 30 10 10 10 31 31 31 8 8 8 31 31 31 12 12 12 32 32 32 11 11 11 32 32 32 1 1 1 13 13 13 14 14 14 1 1 1 15 15 15 16 16 16 2 2 2 21 21 21 22 22 22 3 3 3 23 23 23 24 24 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 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 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 9 9 9 9 9 9 8 8 8 8 8 8 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 7 13 14 7 13 14 8 15 16 8 15 16 5 17 18 5 17 18 11 21 22 11 21 22 6 19 20 6 19 20 12 23 24 12 23 24 9 25 26 9 25 26 10 27 28 10 27 28 2 17 18 2 17 18 2 17 18 3 19 20 3 19 20 3 19 20 4 25 26 4 25 26 4 25 26 4 27 28 4 27 28 4 27 -73.8987 162.745 46.6635 59.9837 -63.3726 -179.4541 -73.1603 167.0824 48.3167 153.1575 33.4002 -85.3655 -95.7542 141.6191 25.1648 44.6871 -77.9396 165.6062 61.0569 -62.4732 -176.3531 -79.2232 157.2467 43.3668 -65.2321 171.4367 56.9197 71.0501 -52.281 -166.7981 -48.5486 -168.2617 74.6904 174.7432 55.0302 -62.0178 -173.2427 65.6699 -52.4051 -45.7544 -166.8418 75.0832 -176.3348 61.8838 -56.0298 56.0147 -65.7667 176.3197 163.9134 -73.25 43.3464 -72.9792 49.8574 166.4539 42.8193 165.6559 -77.7476 166.0575 -70.9627 44.0589 -75.0868 47.893 162.9146 41.7125 164.6922 -80.2862 -72.3293 48.4055 164.0972 51.5995 172.3343 -71.9739 165.2371 -74.0281 41.6636 88.4024 -147.8771 -32.0506 -152.813 -29.0924 86.7341 -38.589 85.1315 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 152.11239999999998 AuxInfo=1/0/N:5,7,6,8,9,11,10,12,1,2,3,4/E:(1,2,3,4,5,6,7,8)(9,10,11,12)/rA:32NNNNCCCCCCCCHHHHHHHHHHHHHHHHHHHH/rB:;;;s1;s1;s2s5;s3s6;s2;s3;s4s9;s4s10;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s1;s2;s3;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.770553 0.000000 3.810926 5.768284 0.000000 3.943362 3.219608 3.330336 0.000000 1.468015 2.455872 4.362030 3.433192 0.000000 1.468690 4.353159 2.523064 3.332968 2.463171 0.000000 2.516012 1.467177 5.039664 3.150044 1.533718 3.174072 0.000000 2.502335 4.891411 1.462854 3.264818 3.095094 1.536006 4.056563 0.000000 4.590439 1.470772 5.592474 2.468712 3.437405 4.737519 2.464217 5.061549 0.000000 4.391414 5.422382 1.467688 2.448895 4.639220 3.111563 4.892196 2.487285 4.904144 0.000000 4.532317 2.551769 4.518967 1.456662 3.562818 4.333898 3.149098 4.217709 1.538902 3.769741 0.000000 4.568278 4.537829 2.552907 1.459846 4.313673 3.653074 4.416379 3.008100 3.797683 1.539837 2.441734 0.000000 2.074460 2.795637 5.294184 4.438086 1.097867 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0.26903 -0.07221 0.60686 0.21933 0.77930 0.61173 -0.25844 -0.23714 0.04487 0.26227 0.18084 0.01643 -0.08450 -0.05746 0.14273 0.06056 -0.10242 -0.14738 0.07059 0.05433 -0.01928 -0.01659 -0.09369 -0.09395 -0.18336 0.05095 0.31424 -0.11715 -0.02986 0.29223 0.27499 -0.27765 0.51454 1.08733 0.15279 -0.32712 -0.89039 -0.99905 0.69491 0.00699 -1.14488 -0.55479 -0.37638 -0.64714 0.49737 -0.01309 -0.26721 -0.38992 0.03705 0.56431 0.76095 -0.63091 0.00195 0.27178 -0.26590 -0.35920 -0.00144 -0.40903 -0.60201 -0.16736 -0.04256 0.00216 0.26500 0.15363 0.07361 0.01747 -0.09998 -0.53024 0.31376 -0.38858 -0.16300 0.46312 -0.02903 -0.01485 -0.00309 0.00046 -0.00754 -0.07604 0.01241 -0.01419 0.01171 -0.01825 -0.00609 -0.01643 -0.04571 1 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 N 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 H 1S 2S 14 H 1S 2S 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 32 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 1 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 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 H 1S|2S|14 H 1S|2S|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|32 H 1S|2S 1.15936 0.83098 0.83756 0.74568 0.94390 1.03163 1.07463 0.11501 0.25917 0.26222 1.15932 0.83105 0.83729 0.70916 1.18665 0.90333 0.97083 0.44216 0.06955 0.13623 1.15934 0.83100 0.83824 0.73204 0.99255 0.93659 1.12616 0.22152 0.10446 0.31889 1.15932 0.83100 0.83449 0.74946 0.90962 1.23083 0.92489 0.06943 0.45803 0.10339 1.17431 0.81416 0.73514 0.63635 0.84814 0.91203 0.88753 0.12718 0.19668 0.15420 1.17430 0.81420 0.73569 0.60951 0.85109 0.89635 0.90166 0.08422 0.15317 0.18410 1.17430 0.81422 0.73688 0.60753 0.87577 0.88120 0.89302 0.15076 0.10261 0.15036 1.17429 0.81422 0.73436 0.61306 0.87801 0.87624 0.89475 0.17560 0.13559 0.14087 1.17431 0.81419 0.73179 0.62080 0.90053 0.81199 0.92813 0.16569 0.09646 0.24295 1.17430 0.81420 0.73398 0.60553 0.90860 0.84600 0.89066 0.17362 0.09835 0.16401 1.17431 0.81421 0.73522 0.59716 0.83819 0.92277 0.88934 0.02583 0.20780 0.16050 1.17429 0.81422 0.73427 0.61041 0.81591 0.91103 0.92528 0.02341 0.20331 0.19570 0.52168 0.24375 0.52209 0.25627 0.52233 0.27957 0.52424 0.25886 0.52360 0.26528 0.51988 0.25595 0.51886 0.24322 0.52457 0.25001 0.51890 0.27246 0.52039 0.25509 0.52163 0.27266 0.52219 0.29596 0.52005 0.27118 0.52296 0.29171 0.52315 0.26906 0.51693 0.24699 0.51476 0.24006 0.51342 0.23434 0.51544 0.23426 0.51327 0.24310 -0.1377 -1.9484 1.6177 2.5361 -85.0297 -74.6461 -72.2923 -1.5185 -7.3554 1.9691 -7.7070 2.6766 5.0304 -1.5185 -7.3554 1.9691 -32.5723 -12.9460 -1.1425 6.2684 5.0697 7.5948 7.2769 0.0539 15.0042 -1.2145 -1917.1265 -1204.2009 -229.9668 -51.2623 -87.5210 25.9025 28.5545 4.2334 -6.2130 -455.0797 -323.3902 -228.1446 -7.3707 1.0867 -2.2069 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 152.11239999999998 AuxInfo=1/0/N:5,7,6,8,9,11,10,12,1,2,3,4/E:(1,2,3,4,5,6,7,8)(9,10,11,12)/rA:32NNNNCCCCCCCCHHHHHHHHHHHHHHHHHHHH/rB:;;;s1;s1;s2s5;s3s6;s2;s3;s4s9;s4s10;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s1;s2;s3;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.868851 0.000000 3.839708 5.855451 0.000000 3.921935 3.229302 3.285331 0.000000 1.477361 2.551331 4.405791 3.376736 0.000000 1.481836 4.468503 2.589578 3.394405 2.516090 0.000000 2.585555 1.476982 5.139574 3.227771 1.564247 3.274419 0.000000 2.496208 5.039288 1.475309 3.242085 3.156197 1.558045 4.171538 0.000000 4.678298 1.469932 5.644803 2.506824 3.491923 4.869901 2.559474 5.173590 0.000000 4.500528 5.533612 1.478663 2.494912 4.739397 3.268046 5.061899 2.562747 4.990064 0.000000 4.614773 2.620494 4.584129 1.476817 3.617756 4.496710 3.278752 4.345262 1.560240 3.863835 0.000000 4.620264 4.644394 2.536077 1.480681 4.366116 3.777003 4.566104 3.059839 3.877452 1.546935 2.522175 0.000000 2.111005 2.911641 5.316123 4.345402 1.109881 3.425855 2.193041 3.969042 4.074898 5.759054 4.335378 5.309391 0.000000 2.100439 2.654393 3.873540 2.724977 1.102618 2.665608 2.162961 2.746226 3.197403 4.139614 2.898397 3.552334 1.781960 0.000000 2.107385 5.439605 2.980447 4.386121 3.426931 1.107979 4.136393 2.193146 5.892209 3.821999 5.565056 4.637040 4.213113 3.718809 0.000000 2.176689 4.080464 2.726424 2.776117 2.765444 1.114821 2.976556 2.181303 4.277967 2.871404 3.987569 3.341397 3.826045 2.881547 1.791259 0.000000 2.956315 2.124863 6.016536 4.300429 2.196199 3.854371 1.111605 4.971384 3.393953 6.019053 4.332959 5.639221 2.455317 3.071750 4.518663 3.625818 0.000000 2.731697 2.100377 4.647091 2.755035 2.184675 2.914422 1.104398 3.917230 2.624292 4.396772 3.182623 4.081853 3.086379 2.601156 3.717183 2.279028 1.783608 0.000000 2.825792 5.857881 2.101322 4.305071 3.690008 2.182360 4.930565 1.106360 6.127532 3.460389 5.308552 4.025797 4.281033 3.363793 2.437795 3.079166 5.623115 4.810368 0.000000 2.602986 4.417086 2.094498 2.766328 2.727941 2.170386 3.805445 1.102476 4.507009 2.796409 3.586616 2.693896 3.465004 1.995144 3.072240 2.627919 4.721122 3.748649 1.767348 0.000000 5.008245 2.103416 5.797672 2.665681 4.031311 5.009341 2.845660 5.485285 1.112340 4.974335 2.171055 4.046527 4.746933 3.888240 5.932613 4.212838 3.545209 2.527463 6.512556 5.003460 0.000000 5.658185 2.085710 6.611529 3.423512 4.364574 5.939618 3.452323 6.160162 1.107871 5.908903 2.168257 4.655751 4.763137 4.033496 6.976409 5.381933 4.144754 3.662812 7.080401 5.402271 1.772350 0.000000 5.560974 6.546752 2.088715 3.390432 5.830799 4.279863 6.150357 3.444744 5.872401 1.108070 4.647898 2.169401 6.831846 5.182096 4.700732 3.914713 7.113052 5.460822 4.173438 3.706308 5.813162 6.716389 0.000000 4.477997 5.377299 2.190314 2.555019 4.770490 3.190224 4.810956 3.028496 4.852611 1.121906 4.005546 2.160429 5.859375 4.381308 3.637342 2.478679 5.671225 3.958830 3.998889 3.398791 4.604804 5.829701 1.783650 0.000000 4.519356 2.834643 4.638770 2.117014 3.432009 4.588831 3.493965 4.221254 2.197682 4.201809 1.109240 2.830307 3.955828 2.525288 5.691718 4.341406 4.545934 3.680332 5.033819 3.268505 3.091117 2.595804 4.983044 4.575789 0.000000 5.709598 3.509734 5.187881 2.169544 4.740508 5.473456 4.325968 5.197056 2.181842 4.246486 1.123185 2.791509 5.432597 3.989495 6.512269 4.892645 5.339926 4.152465 6.166573 4.455147 2.562153 2.359100 4.817734 4.412761 1.790639 0.000000 5.707613 5.264079 3.414178 2.166251 5.370448 4.845294 5.393120 4.142877 4.236720 2.181545 2.853161 1.119625 6.297732 4.545116 5.661771 4.303962 6.464422 4.861570 5.076047 3.786571 4.293742 4.845866 2.318853 2.660195 3.293200 2.664628 0.000000 4.655016 4.869484 2.609417 2.121360 4.345312 3.986094 4.845584 2.940569 4.231129 2.176042 2.761329 1.106593 5.141909 3.369905 4.883339 3.842671 5.937572 4.588159 3.716140 2.317361 4.654403 4.912125 2.678929 3.056559 2.617746 3.070799 1.784549 0.000000 1.026409 4.269537 4.653460 4.738717 2.102218 2.111400 2.855572 3.375005 5.244123 5.307375 5.409762 5.526371 2.466573 2.983938 2.307936 2.683602 2.835491 3.011227 3.592271 3.613454 5.468762 6.209818 6.358682 5.134073 5.389428 6.510281 6.591111 5.643732 0.000000 4.168919 1.025179 6.344351 3.868894 2.716357 4.978755 2.107160 5.410293 2.105923 6.152634 3.051128 5.168593 2.702330 2.752439 5.967943 4.780893 2.581861 2.976977 6.107459 4.659277 2.968865 2.335564 7.157653 6.139327 2.908305 3.896182 5.803381 5.190010 4.585408 0.000000 4.308286 6.693382 1.026433 4.180332 5.117724 2.945012 5.846166 2.102180 6.533407 2.092600 5.543087 3.433205 6.017209 4.725813 2.952119 3.131898 6.628469 5.280016 2.391827 2.971650 6.592222 7.533570 2.376034 2.535264 5.650977 6.130209 4.194314 3.586332 4.979834 7.223889 0.000000 4.219192 3.394924 3.664259 1.030955 3.797995 3.576597 3.301053 3.749415 2.621669 2.679866 2.077809 2.077220 4.828233 3.400795 4.440862 2.687433 4.255104 2.540653 4.853055 3.518166 2.333771 3.577321 3.521954 2.297898 2.975102 2.576549 2.508558 2.983249 4.883304 4.225135 4.402824 0.000000 1.0948394 0.7320413 0.4764536 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= 158 158 158 159 159 MxSgAt= 32 MxSgA2= 32. 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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= 6328 NPrTT= 31188 LenC2= 6085 LenP2D= 20747. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 160 RedAO= T EigKep= 3.45D-03 NBF= 160 NBsUse= 160 1.00D-06 EigRej= -1.00D+00 NBFU= 160 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= 158 158 158 158 159 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 0 1 -534.789894709881 -534.853166167611 -0.063271457730 -535.039154024000 -0.185987856388 -535.041443061840 -0.002289037840 -535.044504854150 -0.003061792311 -535.044554025372 -0.000049171221 -535.044556527499 -0.000002502127 -535.044470856765 0.000085670734 -535.044471406025 -0.000000549260 -535.044471401705 0.000000004321 -535.044471474900 -0.000000073195 -535.044471476109 -0.000000001210 -535.044471476255 -0.000000000146 -535.044471476263 -0.000000000008 -535.044471476257 0.000000000006 -535.044471476 15 5.331322746975e+02 -2.856307252985e+03 9.827562600526e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=85137854. IVT= 97654 IEndB= 97654 NGot= 4160749568 MDV= 4077698275 LenX= 4077698275 LenY= 4077672234 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= 12880 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -5.41793582e-02 -7.66541936e-01 6.36450095e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 7 7 7 7 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.005941432 0.004106674 -0.009102148 0.002858879 -0.013422147 0.016705645 0.001989974 -0.001582564 -0.009799124 0.000995806 0.015683994 -0.011665870 -0.000763873 0.012522282 0.003843924 -0.001105777 0.006329302 0.001665105 0.010447913 0.008394744 -0.005805984 -0.003120277 0.007721337 -0.001667437 0.011107482 -0.002367189 -0.015925599 -0.013283534 -0.011955814 -0.003220500 0.006848118 -0.003662040 0.013547074 -0.009743297 0.006622083 0.014709371 0.006121315 0.004468425 -0.004552021 -0.005589605 -0.007010206 0.000319723 -0.005894946 0.006214644 0.002473167 0.000177278 -0.015984927 0.004791329 0.003313693 0.009800843 0.004795292 -0.006279545 -0.006279563 -0.000950225 -0.002296568 0.005542275 -0.003125763 0.006962867 -0.004099906 -0.000801478 -0.002352619 0.001300681 0.006255565 0.006003021 -0.006165829 -0.002382338 -0.006833976 -0.005630137 0.000579248 0.011646463 -0.003526673 0.011205079 -0.001764554 0.003645870 -0.005705435 0.004514930 -0.016629775 -0.006128012 -0.006884732 -0.013977383 -0.001871432 0.000817168 0.003974647 -0.004517436 0.002607738 0.010634263 0.003527790 0.004050199 0.002590376 -0.008333954 -0.009902742 0.002649094 0.002293928 0.001294633 0.000092617 0.008842515 0.016705645 0.007429760 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -535.064256096282 -535.064288606000 -0.000032509718 -535.064288263720 0.000000342281 -535.064288991555 -0.000000727835 -535.064289002347 -0.000000010792 -535.064289003461 -0.000000001114 -535.064289003528 -0.000000000067 -535.064289003532 -0.000000000004 -535.064289004 8 5.323089121292e+02 -2.830235785254e+03 9.704022959738e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=85137854. IVT= 97654 IEndB= 97654 NGot= 4160749568 MDV= 4077698275 LenX= 4077698275 LenY= 4077672234 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= 12880 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 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 -13.976128 -13.967965 -13.966256 -13.965338 -9.920024 -9.916617 -9.915369 -9.913795 -9.901858 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0.845532 0.873420 0.881060 0.908521 0.929257 0.947345 0.962108 0.967075 0.985351 0.994420 1.011523 1.019451 1.050600 1.071276 1.086406 1.092359 1.111626 1.119855 1.126994 1.135369 1.153751 1.168340 1.179249 1.223584 1.239999 1.328425 1.348075 1.416737 1.458032 1.489733 1.532469 1.555138 1.564674 22.478735 22.529537 22.540663 22.575572 22.618563 22.646002 22.658049 22.677957 31.490914 31.513831 31.514714 31.529396 22.048905 22.049656 22.049681 22.049716 15.959643 15.959547 15.958827 15.958979 15.959220 15.959229 15.958542 15.958972 1.683249 1.755082 1.750049 1.872703 1.464360 1.553246 1.557437 1.617392 1.474134 1.325303 1.372466 1.445594 1.069426 1.090254 1.175385 1.211491 1.227126 1.238257 1.208185 1.314824 1.238138 1.349600 1.175945 1.248057 1.285472 1.245946 1.210037 1.276434 1.273517 1.397353 1.140502 1.227937 1.690549 1.652944 1.722576 1.742572 1.299734 1.158203 1.117234 1.020020 1.155578 1.258050 1.205168 1.251549 1.407989 1.111601 1.152505 1.305230 1.404992 1.366355 1.156444 1.352180 1.314643 1.351818 1.443183 1.337937 1.393953 1.400758 1.295850 1.509742 1.424287 1.328800 1.377540 1.449982 1.158009 1.464027 1.513416 1.349579 1.607865 1.444977 1.635373 1.712490 1.796187 1.697275 1.691736 1.796892 1.838635 2.019879 1.964354 2.426706 2.010279 2.044190 2.425361 2.583194 2.196898 1.854879 2.309992 2.215542 2.109519 2.111871 2.027969 1.964975 2.092237 2.122045 2.026400 2.268376 2.352055 2.226580 2.358178 2.519679 2.291861 2.413661 2.708019 2.665502 2.584858 2.844206 2.804200 2.984088 2.954032 2.871366 3.002071 2.970301 2.999776 2.859058 2.856006 2.648737 2.671912 2.772240 2.684304 2.655607 2.722500 2.778710 2.584031 2.638193 2.697326 2.674488 2.692228 3.058504 2.886183 2.978374 3.010945 3.222503 3.294921 3.447272 3.707774 3.263225 57.409739 57.406132 57.407685 57.410302 57.378984 57.381722 57.381758 57.387155 80.074242 80.072003 80.071379 80.072367 5.323089121292D+02 PT1238.600S 2017-05-30T05:53:24.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 N N N N C C C C C C C C H H H H H H H H H H H H H H H H H H H H -0.260136 -0.245564 -0.260793 -0.270445 -0.485734 -0.404274 -0.386650 -0.437004 -0.486834 -0.409260 -0.365318 -0.407834 0.234571 0.221637 0.198093 0.216899 0.211118 0.224166 0.237922 0.225418 0.208642 0.224517 0.205712 0.181852 0.208767 0.185332 0.207783 0.236081 0.245178 0.252241 0.250293 0.243624 0.00000 -9.91662 -9.91537 -9.91379 -9.90186 -9.89970 -9.89846 -9.89690 -0.82721 -0.80644 -0.80519 -0.78610 -0.68149 -0.64268 -0.63981 -0.58502 -0.56313 -0.54000 -0.52608 -0.50027 -0.45216 -0.44093 -0.42179 -0.41685 -0.40764 -0.39680 -0.39224 -0.36540 -0.36357 -0.34884 -0.34473 -0.33900 -0.32549 -0.32131 -0.30849 -0.30779 -0.30421 -0.29063 -0.28338 -0.27149 -0.17514 -0.16526 -0.15196 -0.13449 0.06323 0.06338 0.07389 0.08004 0.09118 0.10052 0.11094 0.12289 0.12613 0.13941 0.14024 0.14705 0.15169 0.15557 0.15682 0.16419 0.17029 0.17826 0.18022 0.18574 0.19550 0.20215 0.20705 0.21505 0.21825 0.22219 0.23353 0.23862 0.24612 0.26084 0.26488 0.27416 0.27847 0.30844 0.31371 0.32232 0.32798 0.33064 0.35141 0.36462 0.36891 0.38122 0.38772 0.39493 0.40056 0.40570 0.42105 0.43762 0.45210 0.45653 0.46369 0.46966 0.49240 0.49608 0.52339 0.59958 0.61304 0.64002 0.66380 0.68654 0.71971 0.74536 0.74986 0.78169 0.79058 0.81843 0.83631 0.84553 0.87342 0.88106 0.90852 0.92926 0.94734 0.96211 0.96707 0.98535 0.99442 1.01152 1.01945 1.05060 1.07128 1.08641 1.09236 1.11163 1.11986 1.12699 1.13537 1.15375 1.16834 1.17925 1.22358 1.24000 1.32842 1.34807 1.41674 1.45803 1.48973 1.53247 1.55514 1.56467 22.47874 22.52954 22.54066 22.57557 22.61856 22.64600 22.65805 22.67796 31.49091 31.51383 31.51471 31.52940 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 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 -13.97613 -13.96797 -13.96626 -13.96534 -9.92002 -9.91662 -9.91537 -9.91379 -9.90186 -9.89970 -9.89846 -9.89690 -0.82721 -0.80644 -0.80519 -0.78610 -0.68149 -0.64268 -0.63981 -0.58502 -0.56313 -0.54000 -0.52608 -0.50027 -0.45216 -0.44093 -0.42179 -0.41685 -0.40764 -0.39680 -0.39224 -0.36540 -0.36357 -0.34884 -0.34473 -0.33900 -0.32549 -0.32131 -0.30849 -0.30779 -0.30421 -0.29063 -0.28338 -0.27149 -0.17514 -0.16526 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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 1 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 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 H 1S|2S|14 H 1S|2S|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|32 H 1S|2S 1.15930 0.83113 0.82875 0.73434 0.95204 0.97440 1.12823 0.15714 0.18981 0.34589 1.15922 0.83124 0.82449 0.69432 1.12476 0.89405 1.05814 0.38038 0.06380 0.24910 1.15928 0.83116 0.82761 0.72427 0.96864 0.93486 1.15827 0.19279 0.12507 0.37939 1.15935 0.83103 0.83261 0.75996 0.89881 1.21465 0.93246 0.08183 0.45413 0.12938 1.17437 0.81420 0.73450 0.63214 0.83690 0.90571 0.87849 0.10753 0.18195 0.15131 1.17437 0.81425 0.73514 0.61089 0.83529 0.89425 0.88659 0.08409 0.16833 0.16821 1.17437 0.81426 0.73487 0.61410 0.86728 0.86125 0.88912 0.15015 0.11857 0.15131 1.17436 0.81425 0.73495 0.61094 0.87820 0.85735 0.88632 0.16862 0.12113 0.14493 1.17436 0.81426 0.73045 0.62871 0.89423 0.80110 0.92289 0.16230 0.09081 0.23169 1.17436 0.81425 0.73207 0.61595 0.90376 0.82846 0.88610 0.16968 0.09762 0.16467 1.17438 0.81425 0.73408 0.60494 0.82125 0.90481 0.89078 0.02705 0.18133 0.16453 1.17435 0.81425 0.73347 0.61230 0.80316 0.90039 0.92167 0.02087 0.19970 0.18580 0.51672 0.27438 0.51651 0.25294 0.51717 0.29015 0.51539 0.28999 0.51641 0.28304 0.51608 0.27698 0.51534 0.25909 0.51916 0.25601 0.51370 0.29067 0.51468 0.27280 0.51578 0.28194 0.51327 0.32228 0.51451 0.28373 0.51136 0.31502 0.51339 0.29488 0.51317 0.25841 0.50719 0.24406 0.50593 0.23899 0.50823 0.23679 0.50708 0.25484 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 N N N N C C C C C C C C H H H H H H H H H H H H H H H H H H H H -0.301034 -0.279501 -0.301333 -0.294212 -0.417099 -0.371418 -0.375269 -0.391037 -0.450790 -0.386924 -0.317397 -0.365945 0.208905 0.230545 0.192678 0.194614 0.200551 0.206940 0.225574 0.224836 0.195627 0.212516 0.202289 0.164449 0.201764 0.173617 0.191735 0.228414 0.248748 0.255088 0.254984 0.238085 0.00000 2.65778624e-02 -4.68095993e-01 4.84877535e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.0676 -1.1898 1.2324 1.7144 -78.5143 -72.5274 -74.9062 -0.5246 -8.3306 1.9827 -3.1984 2.7886 0.4097 -0.5246 -8.3306 1.9827 -25.1155 4.3642 -2.7824 5.9681 6.0974 -3.0333 5.3829 -0.8703 12.3305 -1.2233 -1847.4208 -1200.2826 -235.0814 -32.0541 -107.4970 23.1288 24.4170 9.8874 -14.9030 -469.7718 -343.5447 -245.0581 -11.1500 -1.2715 -1.3879 0 -535.064289 7.43E-9 6.414E-5 -2.3779008,2.0732654,0.3046354,-0.3899934,-6.1936325,1.4740928 C01[X(C8H20N4)] 0.0265779 -0.468096 0.4848775 @ -0.000129368 0.000190701 -0.000218834 -0.000016368 -0.000061095 -0.000013729 -0.000069568 0.000027627 -0.000042503 -0.000014718 0.000031289 -0.000001902 0.000249365 -0.000163586 -0.000041687 -0.000180660 -0.000130966 0.000176665 -0.000043658 0.000099875 0.000057045 0.000036441 0.000072471 -0.000089634 0.000001002 0.000067282 -0.000018705 0.000002400 -0.000024688 0.000032370 0.000055538 -0.000036260 0.000008947 -0.000033553 -0.000117278 -0.000035790 -0.000033099 0.000015672 0.000002738 0.000017894 0.000007562 0.000037107 0.000056222 0.000001532 -0.000023444 0.000004308 0.000014207 -0.000010812 -0.000018617 -0.000053217 -0.000037873 0.000004004 -0.000002483 -0.000031894 0.000013939 -0.000034550 0.000020188 -0.000007858 -0.000002509 0.000074271 -0.000000842 -0.000038720 0.000004298 -0.000012775 -0.000001178 -0.000016345 0.000008813 0.000048437 0.000023423 0.000008730 0.000007947 0.000002580 -0.000013809 -0.000011485 -0.000000456 -0.000000832 0.000034357 0.000018518 0.000037028 0.000029013 -0.000027097 -0.000030045 0.000003251 -0.000002376 0.000078456 0.000027347 0.000105594 0.000035266 0.000008514 -0.000000684 0.000002336 -0.000024305 0.000019759 -0.000005972 0.000015237 0.000030262 152.11239999999998 AuxInfo=1/0/N:5,7,6,8,9,11,10,12,1,2,3,4/E:(1,2,3,4,5,6,7,8)(9,10,11,12)/rA:32NNNNCCCCCCCCHHHHHHHHHHHHHHHHHHHH/rB:;;;s1;s1;s2s5;s3s6;s2;s3;s4s9;s4s10;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s1;s2;s3;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2132 CBGUSER 000064963 EM64L-G09RevD.01 30-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 90 C1[X(C8H20N4)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 152.11239999999998 0 1 AuxInfo=1/0/N:5,7,6,8,9,11,10,12,1,2,3,4/E:(1,2,3,4,5,6,7,8)(9,10,11,12)/rA:32NNNNCCCCCCCCHHHHHHHHHHHHHHHHHHHH/rB:;;;s1;s1;s2s5;s3s6;s2;s3;s4s9;s4s10;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s1;s2;s3;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-19311.inp" -scrdir="/scratch/" chk=000064963-Freq.chk nprocshared=8 mem=31GB #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 000064963 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 14 14 14 14 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 2 2 2 2 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000219 0.000064 0.012769 0.003684 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.674897e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 792.4602638943 160 368 160 48 48 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 32 32 32 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 0 152.11239999999998 AuxInfo=1/0/N:5,7,6,8,9,11,10,12,1,2,3,4/E:(1,2,3,4,5,6,7,8)(9,10,11,12)/rA:32NNNNCCCCCCCCHHHHHHHHHHHHHHHHHHHH/rB:;;;s1;s1;s2s5;s3s6;s2;s3;s4s9;s4s10;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s1;s2;s3;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.868851 0.000000 3.839708 5.855451 0.000000 3.921935 3.229302 3.285331 0.000000 1.477361 2.551331 4.405791 3.376737 0.000000 1.481836 4.468503 2.589578 3.394405 2.516090 0.000000 2.585555 1.476982 5.139574 3.227771 1.564248 3.274419 0.000000 2.496208 5.039288 1.475309 3.242086 3.156197 1.558045 4.171539 0.000000 4.678299 1.469933 5.644803 2.506824 3.491924 4.869902 2.559474 5.173590 0.000000 4.500528 5.533612 1.478663 2.494912 4.739397 3.268046 5.061899 2.562747 4.990064 0.000000 4.614774 2.620495 4.584130 1.476817 3.617757 4.496711 3.278752 4.345262 1.560240 3.863835 0.000000 4.620264 4.644395 2.536077 1.480682 4.366117 3.777003 4.566104 3.059839 3.877453 1.546934 2.522175 0.000000 2.111005 2.911641 5.316123 4.345402 1.109881 3.425855 2.193042 3.969041 4.074899 5.759054 4.335379 5.309391 0.000000 2.100439 2.654393 3.873540 2.724978 1.102618 2.665607 2.162961 2.746226 3.197403 4.139614 2.898398 3.552334 1.781960 0.000000 2.107385 5.439605 2.980446 4.386121 3.426931 1.107979 4.136393 2.193146 5.892210 3.821999 5.565056 4.637040 4.213113 3.718809 0.000000 2.176689 4.080464 2.726424 2.776117 2.765444 1.114821 2.976556 2.181303 4.277968 2.871404 3.987569 3.341397 3.826045 2.881547 1.791259 0.000000 2.956315 2.124862 6.016536 4.300430 2.196198 3.854371 1.111605 4.971384 3.393953 6.019054 4.332959 5.639221 2.455317 3.071750 4.518663 3.625819 0.000000 2.731697 2.100377 4.647091 2.755036 2.184675 2.914422 1.104398 3.917230 2.624292 4.396773 3.182623 4.081853 3.086380 2.601156 3.717183 2.279028 1.783608 0.000000 2.825793 5.857881 2.101322 4.305072 3.690008 2.182360 4.930565 1.106360 6.127533 3.460389 5.308552 4.025797 4.281032 3.363793 2.437795 3.079166 5.623115 4.810368 0.000000 2.602987 4.417086 2.094499 2.766328 2.727940 2.170386 3.805445 1.102477 4.507009 2.796409 3.586617 2.693897 3.465003 1.995143 3.072240 2.627919 4.721121 3.748649 1.767348 0.000000 5.008245 2.103417 5.797672 2.665681 4.031311 5.009341 2.845660 5.485285 1.112339 4.974335 2.171055 4.046528 4.746933 3.888240 5.932613 4.212839 3.545209 2.527463 6.512557 5.003460 0.000000 5.658184 2.085710 6.611529 3.423512 4.364574 5.939618 3.452323 6.160161 1.107871 5.908903 2.168256 4.655751 4.763137 4.033495 6.976408 5.381933 4.144753 3.662812 7.080401 5.402271 1.772350 0.000000 5.560974 6.546752 2.088715 3.390431 5.830799 4.279863 6.150357 3.444744 5.872400 1.108070 4.647898 2.169400 6.831846 5.182096 4.700732 3.914713 7.113052 5.460822 4.173438 3.706308 5.813162 6.716388 0.000000 4.477997 5.377300 2.190314 2.555019 4.770490 3.190224 4.810956 3.028496 4.852611 1.121907 4.005547 2.160429 5.859375 4.381307 3.637341 2.478679 5.671225 3.958831 3.998889 3.398791 4.604804 5.829701 1.783651 0.000000 4.519356 2.834643 4.638771 2.117014 3.432009 4.588831 3.493966 4.221254 2.197681 4.201809 1.109240 2.830307 3.955828 2.525288 5.691718 4.341406 4.545934 3.680332 5.033819 3.268505 3.091117 2.595803 4.983043 4.575789 0.000000 5.709599 3.509734 5.187882 2.169544 4.740509 5.473456 4.325969 5.197055 2.181842 4.246486 1.123185 2.791509 5.432597 3.989495 6.512269 4.892645 5.339926 4.152466 6.166573 4.455147 2.562154 2.359100 4.817733 4.412761 1.790638 0.000000 5.707613 5.264080 3.414178 2.166251 5.370448 4.845294 5.393121 4.142877 4.236720 2.181544 2.853161 1.119624 6.297732 4.545116 5.661770 4.303962 6.464422 4.861570 5.076047 3.786572 4.293742 4.845866 2.318852 2.660196 3.293201 2.664629 0.000000 4.655016 4.869485 2.609416 2.121361 4.345312 3.986093 4.845584 2.940569 4.231129 2.176041 2.761329 1.106593 5.141909 3.369905 4.883339 3.842670 5.937572 4.588159 3.716140 2.317361 4.654404 4.912125 2.678928 3.056559 2.617747 3.070800 1.784549 0.000000 1.026408 4.269536 4.653460 4.738717 2.102218 2.111399 2.855572 3.375004 5.244124 5.307375 5.409762 5.526371 2.466573 2.983937 2.307936 2.683601 2.835491 3.011227 3.592271 3.613453 5.468762 6.209818 6.358681 5.134073 5.389428 6.510281 6.591111 5.643731 0.000000 4.168919 1.025179 6.344351 3.868894 2.716357 4.978755 2.107160 5.410292 2.105923 6.152633 3.051128 5.168593 2.702330 2.752438 5.967943 4.780892 2.581861 2.976977 6.107459 4.659277 2.968865 2.335564 7.157652 6.139327 2.908305 3.896182 5.803381 5.190010 4.585408 0.000000 4.308286 6.693382 1.026433 4.180333 5.117724 2.945012 5.846166 2.102180 6.533407 2.092600 5.543088 3.433205 6.017209 4.725813 2.952119 3.131899 6.628469 5.280016 2.391826 2.971650 6.592223 7.533570 2.376034 2.535264 5.650977 6.130209 4.194314 3.586331 4.979834 7.223888 0.000000 4.219191 3.394924 3.664259 1.030954 3.797994 3.576596 3.301053 3.749414 2.621669 2.679865 2.077809 2.077220 4.828233 3.400795 4.440862 2.687433 4.255104 2.540653 4.853055 3.518165 2.333772 3.577321 3.521953 2.297898 2.975102 2.576549 2.508558 2.983249 4.883303 4.225134 4.402824 0.000000 C8H20N4 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 0 152.11239999999998 AuxInfo=1/0/N:5,7,6,8,9,11,10,12,1,2,3,4/E:(1,2,3,4,5,6,7,8)(9,10,11,12)/rA:32NNNNCCCCCCCCHHHHHHHHHHHHHHHHHHHH/rB:;;;s1;s1;s2s5;s3s6;s2;s3;s4s9;s4s10;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s1;s2;s3;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.0948392 0.7320413 0.4764535 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= 6328 NPrTT= 31188 LenC2= 6085 LenP2D= 20747. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 160 RedAO= T EigKep= 3.45D-03 NBF= 160 NBsUse= 160 1.00D-06 EigRej= -1.00D+00 NBFU= 160 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= 158 158 158 158 159 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 0 1 -534.825971632655 -534.881712130605 -0.055740497950 -535.058204278444 -0.176492147839 -535.060709432594 -0.002505154150 -535.064172199651 -0.003462767056 -535.064216180394 -0.000043980743 -535.064220289887 -0.000004109493 -535.064282542360 -0.000062252473 -535.064282865164 -0.000000322804 -535.064282855542 0.000000009621 -535.064282892139 -0.000000036596 -535.064282892876 -0.000000000737 -535.064282892961 -0.000000000085 -535.064282892958 0.000000000003 -535.064282893 14 5.323089421806e+02 -2.830235797350e+03 9.704023083817e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=85138126. IVT= 97926 IEndB= 97926 NGot= 4160749568 MDV= 4077698003 LenX= 4077698003 LenY= 4077671962 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= 12880 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= 32. Will process 33 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111 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= 4160749084 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=85049442. 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= 12880 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 99 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 96 vectors produced by pass 0 Test12= 5.43D-15 1.01D-09 XBig12= 1.04D+02 1.72D+00. AX will form 96 AO Fock derivatives at one time. 96 vectors produced by pass 1 Test12= 5.43D-15 1.01D-09 XBig12= 4.16D+00 2.80D-01. 96 vectors produced by pass 2 Test12= 5.43D-15 1.01D-09 XBig12= 1.19D-02 1.03D-02. 96 vectors produced by pass 3 Test12= 5.43D-15 1.01D-09 XBig12= 2.31D-06 1.24D-04. 39 vectors produced by pass 4 Test12= 5.43D-15 1.01D-09 XBig12= 1.06D-10 8.11D-07. 3 vectors produced by pass 5 Test12= 5.43D-15 1.01D-09 XBig12= 3.81D-15 5.44D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 426 with 99 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 113.81 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 126.792 0.466 121.940 -3.880 0.086 92.688 180.199 1.256 183.034 -7.943 -1.013 162.146 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1107.900S 2017-05-30T05:56:35.000+02:00 -13.97613 -13.96796 -13.96626 -13.96533 -9.92002 -9.91662 -9.91537 -9.91380 -9.90186 -9.89970 -9.89846 -9.89690 -0.82721 -0.80644 -0.80519 -0.78610 -0.68149 -0.64268 -0.63981 -0.58502 -0.56313 -0.54000 -0.52608 -0.50027 -0.45216 -0.44093 -0.42179 -0.41685 -0.40764 -0.39680 -0.39224 -0.36540 -0.36357 -0.34884 -0.34473 -0.33900 -0.32549 -0.32131 -0.30849 -0.30779 -0.30421 -0.29063 -0.28338 -0.27149 -0.17513 -0.16527 -0.15196 -0.13449 0.06323 0.06338 0.07389 0.08004 0.09118 0.10052 0.11095 0.12289 0.12613 0.13941 0.14024 0.14705 0.15169 0.15557 0.15683 0.16419 0.17029 0.17826 0.18022 0.18574 0.19550 0.20216 0.20705 0.21505 0.21825 0.22219 0.23354 0.23862 0.24613 0.26084 0.26488 0.27416 0.27847 0.30844 0.31371 0.32233 0.32798 0.33064 0.35142 0.36462 0.36891 0.38122 0.38772 0.39493 0.40056 0.40570 0.42104 0.43762 0.45211 0.45653 0.46369 0.46967 0.49241 0.49608 0.52339 0.59958 0.61305 0.64002 0.66379 0.68654 0.71971 0.74536 0.74986 0.78170 0.79058 0.81843 0.83632 0.84553 0.87342 0.88106 0.90852 0.92926 0.94734 0.96211 0.96708 0.98535 0.99442 1.01152 1.01945 1.05060 1.07128 1.08641 1.09236 1.11163 1.11986 1.12699 1.13537 1.15375 1.16834 1.17925 1.22358 1.24000 1.32842 1.34808 1.41674 1.45804 1.48973 1.53247 1.55514 1.56468 22.47874 22.52954 22.54066 22.57557 22.61856 22.64600 22.65805 22.67796 31.49091 31.51383 31.51472 31.52940 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 N N N N C C C C C C C C H H H H H H H H H H H H H H H H H H H H -0.301037 -0.279461 -0.301354 -0.294224 -0.417055 -0.371441 -0.375288 -0.391041 -0.450810 -0.386877 -0.317378 -0.365985 0.208893 0.230545 0.192678 0.194616 0.200544 0.206954 0.225582 0.224841 0.195630 0.212515 0.202279 0.164440 0.201759 0.173619 0.191745 0.228420 0.248735 0.255079 0.254987 0.238089 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 N N N N C C C C C C C C -0.052302 -0.024381 -0.046367 -0.056136 0.022383 0.015854 0.032210 0.059381 -0.042665 -0.020157 0.057999 0.054180 0.00000 2.08018278e-02 -4.56022808e-01 4.96474849e-01 1.26791627e+02 4.65788192e-01 1.21940096e+02 -3.87978423e+00 8.63217840e-02 9.26879551e+01 -10.9974 -7.0519 -0.0006 0.0003 0.0003 6.8156 81.1647 93.1252 122.1069 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 81.1507 93.0624 122.0672 125.5371 140.5366 196.3983 206.3900 233.7750 263.9559 283.3403 314.0486 317.6122 337.6194 368.2171 452.7373 457.4248 477.3137 500.2388 521.6630 568.8704 609.5502 649.3376 736.4226 759.5247 821.1939 836.9299 891.7407 932.3598 947.5962 973.2669 985.6220 995.0656 1006.7063 1031.3764 1045.9425 1060.5506 1101.9365 1134.8781 1143.9956 1154.5772 1164.9974 1178.6827 1186.4648 1226.8347 1241.8843 1253.2342 1266.1882 1273.8563 1297.4579 1307.8819 1311.8047 1316.6024 1328.9733 1354.8760 1356.4593 1364.0410 1367.4984 1376.0343 1432.3500 1438.4146 1447.8602 1451.7205 1456.3328 1459.9259 1463.5498 1469.0508 1473.8298 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