Gaussian 09 GINC-KIMIK2031 CBGUSER 000173743 EM64L-G09RevD.01 23-Sep-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 222.1805999999999 0 1 AuxInfo=1/0/N:11,18,16,17,13,12,10,14,15,8,5,9,4,7,6,2,3,1/E:(3,4)(8,9)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.2,17.2/rA:31NN2N2C3C3C3C3C3C3C3CC3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;s1;;s4;s1s2s4;s2s3;s4;s7;s5;s5;s8;s10s12;s9;s9;s14;s15;s16s17;s8;s10;s1;s11;s11;s11;s12;s13;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-18738.inp" -scrdir="/scratch/" chk=000173743.chk nprocshared=4 mem=7500MB #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 000173743 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 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 1 1 1 2 2 3 4 4 4 5 5 7 8 8 9 9 10 10 11 11 11 12 12 13 14 14 15 15 16 16 17 17 18 3 6 21 6 7 7 5 6 8 10 11 9 12 19 14 15 13 20 22 23 24 13 25 26 16 27 17 28 18 29 18 30 31 1.3415 1.3601 1.0134 1.3128 1.365 1.3343 1.3974 1.4402 1.3973 1.3949 1.4953 1.4363 1.3949 1.0873 1.3948 1.3948 1.395 1.0868 1.0963 1.0951 1.0947 1.3948 1.0862 1.0861 1.3949 1.0871 1.3948 1.0872 1.3948 1.0861 1.3949 1.086 1.0861 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 3 6 6 1 5 5 6 4 4 10 1 1 2 2 2 3 4 4 12 7 7 14 5 5 13 5 5 5 22 22 23 8 8 13 10 10 12 9 9 16 9 9 17 14 14 18 15 15 18 16 16 17 1 1 1 2 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 6 21 21 7 7 6 8 8 10 11 11 2 4 4 3 9 9 12 19 19 14 15 15 13 20 20 22 23 24 23 24 24 13 25 25 12 26 26 16 27 27 17 28 28 18 29 29 18 30 30 17 31 31 111.2135 118.8562 129.9268 102.3547 100.9062 121.2543 119.6494 119.0963 120.1752 121.3734 118.4514 109.6681 123.0588 127.2731 115.8576 121.5502 122.5922 120.173 121.823 117.9997 119.9991 120.0033 119.9976 120.0006 121.0243 118.975 111.2741 111.3395 110.8176 106.0953 106.8501 110.2716 120.0086 120.0284 119.9627 119.9932 120.0133 119.9934 120.0019 122.079 117.9191 120.0075 121.7441 118.2484 119.9956 120.0313 119.9731 119.9943 120.0278 119.978 120.0033 119.9967 120.0001 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 21 3 3 21 21 7 7 6 6 1 1 6 6 8 8 5 5 8 8 5 5 6 6 4 4 11 11 4 4 4 10 10 10 2 2 3 3 4 4 19 19 7 7 15 15 7 7 14 14 5 5 20 20 8 8 25 25 9 9 27 27 9 9 28 28 14 14 29 29 15 15 30 30 1 1 1 1 1 1 2 2 2 2 3 3 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 3 3 6 6 6 6 6 6 7 7 7 7 5 5 5 5 6 6 6 6 8 8 8 8 10 10 10 10 11 11 11 11 11 11 9 9 9 9 12 12 12 12 14 14 14 14 15 15 15 15 13 13 13 13 13 13 13 13 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 18 7 7 2 4 2 4 1 4 3 9 2 9 10 11 10 11 1 2 1 2 12 19 12 19 13 20 13 20 22 23 24 22 23 24 14 15 14 15 13 25 13 25 16 27 16 27 17 28 17 28 12 26 12 26 10 26 10 26 18 29 18 29 18 30 18 30 17 31 17 31 16 31 16 31 -0.0018 -179.39 0.0214 -179.9686 179.3226 -0.6674 -0.0297 179.9598 0.0311 179.9882 -0.0184 -179.975 -179.961 -0.0495 -0.0034 179.9081 149.9472 -30.041 -30.0106 150.0012 -0.0057 179.2294 179.9528 -0.8121 0.0081 -179.9161 -179.9059 0.1699 -170.8669 -52.7336 70.3932 9.0461 127.1794 -109.6938 -179.9571 0.0345 -0.0029 179.9886 0.01 179.8206 -179.2539 0.5567 179.9973 -0.0097 0.0057 179.9987 -179.9892 0.0229 0.0024 -179.9855 -0.0038 -179.9453 179.9219 -0.0195 -0.0052 179.9362 -179.816 0.1255 -0.0092 179.9904 179.9975 -0.0029 -0.007 -179.9991 179.9813 -0.0107 0.0046 -179.995 -179.995 0.0054 0.0035 -179.9968 179.9956 -0.0048 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 170 186 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= 9045 NPrTT= 46777 LenC2= 7979 LenP2D= 26384. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 206 RedAO= T EigKep= 6.65D-04 NBF= 206 NBsUse= 206 1.00D-06 EigRej= -1.00D+00 NBFU= 206 Using GEDIIS/GDIIS optimizer. local minimum Step number 10 out of a maximum of 170 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00208 0.00869 0.01394 0.01605 0.01730 0.01960 0.01987 0.02061 0.02137 0.02143 0.02150 0.02156 0.02157 0.02157 0.02157 0.02157 0.02157 0.02157 0.02157 0.02158 0.02158 0.02158 0.02161 0.02188 0.04840 0.05041 0.07091 0.07210 0.15340 0.15738 0.15773 0.15999 0.16000 0.16000 0.16000 0.16000 0.16002 0.16004 0.16016 0.16028 0.16173 0.21984 0.21997 0.22004 0.22503 0.23507 0.24053 0.24354 0.24897 0.24999 0.25026 0.26245 0.31947 0.32523 0.33471 0.34235 0.34292 0.34323 0.35135 0.35146 0.35171 0.35195 0.35259 0.35265 0.35266 0.35271 0.35360 0.40163 0.41171 0.42177 0.42225 0.42479 0.43755 0.45248 0.45850 0.46072 0.46260 0.46425 0.46482 0.46493 0.46532 0.46648 0.48736 0.50932 0.53924 0.59479 0.65403 RFO step: Lambda=-5.87158996D-08. 1 2 0.00037153 0.00000012 0.00000016 0.00000014 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 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 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 2.62545 2.62946 1.92301 2.57167 2.64083 2.59554 2.70757 2.78115 2.69306 2.68023 2.86539 2.77887 2.65999 2.07289 2.68507 2.68308 2.66763 2.07155 2.08539 2.08678 2.08578 2.67038 2.06933 2.07014 2.66425 2.06899 2.66602 2.06839 2.67573 2.07074 2.67384 2.07072 2.07086 1.94912 2.07746 2.25506 1.82990 1.77780 2.12964 2.08726 2.06628 2.05745 2.14432 2.08141 1.88191 2.15055 2.25055 1.98603 2.15292 2.14423 2.11863 2.09008 2.07372 2.10741 2.09029 2.08549 2.13279 2.06602 2.08438 1.92860 1.95156 1.93829 1.90048 1.90219 1.84006 2.08224 2.09662 2.10423 2.08790 2.09516 2.10011 2.09633 2.07879 2.10806 2.09722 2.07093 2.11504 2.09946 2.08994 2.09379 2.09865 2.09036 2.09417 2.08921 2.09666 2.09731 -0.00209 -3.08946 -0.00154 3.12150 3.07886 -0.08128 0.00442 -3.11722 -0.00619 3.13765 0.00510 -3.13873 -3.12256 0.01635 0.01388 -3.13039 2.71090 -0.45339 -0.42560 2.69329 -0.01559 3.08361 3.12104 -0.06295 -0.00345 3.13706 3.14072 -0.00195 -3.00897 -0.88902 1.16106 0.12990 2.24985 -1.98325 3.13433 -0.00693 -0.00482 3.13711 0.00623 3.13385 -3.09335 0.03426 -3.14037 0.00082 0.00088 -3.14110 3.14007 -0.00254 -0.00119 3.13938 -0.00581 -3.14051 3.13687 0.00217 0.00444 3.13912 -3.12311 0.01157 -0.00013 3.14133 -3.14132 0.00014 0.00076 3.14123 -3.13980 0.00068 -0.00031 3.14156 3.14141 0.00010 0.00000 3.14132 -3.14048 0.00084 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-0.00005 0.00003 0.00002 -0.00005 0.00003 -0.00001 0.00001 0.00001 0.00019 -0.00062 -0.00015 -0.00005 0.00077 0.00087 0.00005 -0.00006 0.00008 0.00005 -0.00016 -0.00014 -0.00007 -0.00008 -0.00006 -0.00006 -0.00098 -0.00086 -0.00100 -0.00088 0.00003 -0.00002 0.00004 -0.00001 0.00005 0.00000 0.00006 0.00001 0.00011 0.00013 0.00000 0.00010 0.00012 -0.00001 0.00020 0.00018 0.00018 0.00016 0.00001 0.00001 0.00006 0.00007 -0.00002 -0.00002 0.00000 0.00000 0.00002 0.00001 0.00000 -0.00001 -0.00001 0.00002 0.00004 0.00007 -0.00002 -0.00005 -0.00002 -0.00006 0.00000 0.00000 0.00001 0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00007 0.00002 0.00000 -0.00005 -0.00002 -0.00003 0.00011 -0.00002 -0.00001 0.00001 -0.00007 -0.00005 -0.00001 0.00002 0.00004 0.00005 -0.00002 0.00001 -0.00004 0.00004 0.00001 0.00001 -0.00001 0.00000 -0.00003 0.00001 -0.00003 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00003 0.00000 -0.00007 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0.00013 0.00013 -0.00066 -0.00054 -0.00092 -0.00083 -0.00070 -0.00109 0.00054 0.00052 0.00044 0.00042 0.00001 0.00005 0.00009 0.00013 -0.00001 -0.00002 0.00001 0.00000 0.00002 -0.00001 0.00000 -0.00003 -0.00002 -0.00001 -0.00001 0.00000 0.00003 0.00001 -0.00002 -0.00003 0.00000 0.00001 0.00001 0.00002 0.00000 0.00000 0.00003 0.00003 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 2.62532 2.62960 1.92301 2.57154 2.64097 2.59546 2.70766 2.78113 2.69297 2.68017 2.86533 2.77875 2.65997 2.07289 2.68510 2.68310 2.66757 2.07158 2.08531 2.08681 2.08576 2.67034 2.06932 2.07013 2.66418 2.06899 2.66596 2.06838 2.67570 2.07074 2.67380 2.07072 2.07084 1.94913 2.07761 2.25495 1.82990 1.77784 2.12969 2.08727 2.06621 2.05740 2.14436 2.08142 1.88188 2.15037 2.25075 1.98600 2.15288 2.14430 2.11862 2.09000 2.07380 2.10739 2.09028 2.08551 2.13282 2.06594 2.08442 1.92859 1.95144 1.93822 1.90064 1.90244 1.83984 2.08224 2.09659 2.10427 2.08791 2.09510 2.10015 2.09630 2.07865 2.10823 2.09719 2.07079 2.11520 2.09947 2.08991 2.09380 2.09866 2.09034 2.09419 2.08923 2.09665 2.09731 -0.00191 -3.09018 -0.00164 3.12156 3.07979 -0.08020 0.00439 -3.11741 -0.00603 3.13772 0.00489 -3.13885 -3.12237 0.01638 0.01394 -3.13049 2.71035 -0.45377 -0.42602 2.69305 -0.01564 3.08348 3.12086 -0.06320 -0.00348 3.13703 3.14085 -0.00182 -3.00964 -0.88956 1.16014 0.12908 2.24915 -1.98433 3.13487 -0.00641 -0.00438 3.13753 0.00624 3.13390 -3.09327 0.03439 -3.14039 0.00080 0.00089 -3.14111 3.14008 -0.00255 -0.00120 3.13935 -0.00583 -3.14051 3.13686 0.00217 0.00447 3.13914 -3.12313 0.01154 -0.00014 3.14134 -3.14132 0.00016 0.00076 3.14124 -3.13977 0.00071 -0.00031 3.14156 3.14140 0.00009 0.00000 3.14132 -3.14048 0.00084 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000059 0.000014 0.001472 0.000371 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -8.798214e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 1 1 1 2 2 3 4 4 4 5 5 7 8 8 9 9 10 10 11 11 11 12 12 13 14 14 15 15 16 16 17 17 18 3 6 21 6 7 7 5 6 8 10 11 9 12 19 14 15 13 20 22 23 24 13 25 26 16 27 17 28 18 29 18 30 31 1.3893 1.3914 1.0176 1.3609 1.3975 1.3735 1.4328 1.4717 1.4251 1.4183 1.5163 1.4705 1.4076 1.0969 1.4209 1.4198 1.4116 1.0962 1.1035 1.1043 1.1037 1.4131 1.095 1.0955 1.4099 1.0949 1.4108 1.0945 1.4159 1.0958 1.4149 1.0958 1.0959 -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 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 3 3 6 6 1 5 5 6 4 4 10 1 1 2 2 2 3 4 4 12 7 7 14 5 5 13 5 5 5 22 22 23 8 8 13 10 10 12 9 9 16 9 9 17 14 14 18 15 15 18 16 16 17 1 1 1 2 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 6 21 21 7 7 6 8 8 10 11 11 2 4 4 3 9 9 12 19 19 14 15 15 13 20 20 22 23 24 23 24 24 13 25 25 12 26 26 16 27 27 17 28 28 18 29 29 18 30 30 17 31 31 111.6766 119.0295 129.2056 104.8455 101.8606 122.0192 119.5911 118.389 117.8833 122.8603 119.2562 107.8252 123.2177 128.947 113.791 123.3535 122.8554 121.3883 119.753 118.8152 120.7455 119.7646 119.4899 122.1997 118.374 119.4263 110.5004 111.8162 111.0556 108.8895 108.9877 105.4274 119.3038 120.1277 120.5636 119.6276 120.0438 120.3274 120.1109 119.106 120.7831 120.1619 118.6554 121.1827 120.2904 119.7445 119.9651 120.2439 119.7691 119.987 119.703 120.1298 120.1672 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 6 21 3 3 21 21 7 7 6 6 1 1 6 6 8 8 5 5 8 8 5 5 6 6 4 4 11 11 4 4 4 10 10 10 2 2 3 3 4 4 19 19 7 7 15 15 7 7 14 14 5 5 20 20 8 8 25 25 9 9 27 27 9 9 28 28 14 14 29 29 15 15 30 1 1 1 1 1 1 2 2 2 2 3 3 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 3 3 6 6 6 6 6 6 7 7 7 7 5 5 5 5 6 6 6 6 8 8 8 8 10 10 10 10 11 11 11 11 11 11 9 9 9 9 12 12 12 12 14 14 14 14 15 15 15 15 13 13 13 13 13 13 13 13 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 7 7 2 4 2 4 1 4 3 9 2 9 10 11 10 11 1 2 1 2 12 19 12 19 13 20 13 20 22 23 24 22 23 24 14 15 14 15 13 25 13 25 16 27 16 27 17 28 17 28 12 26 12 26 10 26 10 26 18 29 18 29 18 30 18 30 17 31 17 31 16 31 16 -0.12 -177.0133 -0.0883 178.849 176.4056 -4.657 0.2534 -178.6035 -0.3545 179.7742 0.292 -179.836 -178.9093 0.937 0.7955 -179.3582 155.3233 -25.9776 -24.3849 154.3142 -0.8932 176.6776 178.8223 -3.6069 -0.1979 179.7403 179.95 -0.1117 -172.4014 -50.9372 66.5239 7.4429 128.9071 -113.6318 179.5836 -0.3972 -0.2762 179.7431 0.3569 179.5561 -177.2361 1.9631 -179.9302 0.0471 0.0506 -179.972 179.9126 -0.1456 -0.0684 179.8734 -0.3327 -179.9378 179.7297 0.1246 0.2546 179.8586 -178.941 0.6629 -0.0077 179.9847 -179.9846 0.0078 0.0433 179.9795 -179.897 0.0391 -0.0179 179.9979 179.9897 0.0055 0.0001 179.9843 -179.936 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 222.1805999999999 AuxInfo=1/0/N:11,18,16,17,13,12,10,14,15,8,5,9,4,7,6,2,3,1/E:(3,4)(8,9)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.2,17.2/rA:31NN2N2C3C3C3C3C3C3C3CC3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;s1;;s4;s1s2s4;s2s3;s4;s7;s5;s5;s8;s10s12;s9;s9;s14;s15;s16s17;s8;s10;s1;s11;s11;s11;s12;s13;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.185227 0.000000 1.341507 2.287419 0.000000 2.461924 2.467285 3.600401 0.000000 3.678996 3.020033 4.665867 1.397351 0.000000 1.360114 1.312781 2.229348 1.440176 2.472842 0.000000 2.063298 1.365046 1.334259 3.504781 4.277850 2.086526 0.000000 2.927206 3.645111 4.223473 1.397314 2.415965 2.446171 4.466547 0.000000 3.459133 2.445013 2.430592 4.838207 5.433213 3.468396 1.436303 5.863435 0.000000 4.844971 4.394153 5.948437 2.420261 1.394864 3.746599 5.649280 2.789726 6.819853 0.000000 4.191081 2.838692 4.833384 2.522695 1.495273 2.923380 4.105573 3.798042 4.960451 2.483707 0.000000 4.301962 4.845061 5.608112 2.420191 2.789655 3.729013 5.793455 1.394850 7.167302 2.415906 4.284571 0.000000 5.095116 5.146518 6.342318 2.794730 2.416068 4.234737 6.288683 2.415996 7.578725 1.394963 3.772361 1.394781 0.000000 4.139745 3.705906 2.853649 5.953727 6.682415 4.524587 2.451927 6.841097 1.394850 8.068407 6.281133 8.200293 8.740467 0.000000 4.491530 2.848351 3.684387 5.297934 5.583572 4.115440 2.451893 6.470467 1.394750 6.927620 4.814759 7.660448 7.857913 2.415835 0.000000 5.524343 4.860540 4.248122 7.221209 7.838763 5.815639 3.729653 8.167570 2.415996 9.228742 7.271515 9.509595 9.983217 1.394876 2.789651 0.000000 5.792633 4.243065 4.845420 6.690749 6.925793 5.503274 3.729610 7.859670 2.415936 8.249898 6.050054 9.048124 9.220300 2.789695 1.394828 2.416003 0.000000 6.223048 5.075351 5.070844 7.536886 7.943634 6.223186 4.225975 8.613661 2.789672 9.308571 7.172830 9.886514 10.196695 2.415919 2.415875 1.394849 1.394865 0.000000 2.680682 3.926158 3.939287 2.176439 3.414313 2.691881 4.453267 1.087282 5.855905 3.876480 4.694965 2.133489 3.387357 6.661671 6.643951 8.019701 8.004928 8.611920 0.000000 5.795983 5.099495 6.824981 3.411508 2.165507 4.634799 6.399789 3.876401 7.461275 1.086801 2.694779 3.393786 2.143802 8.757484 7.404890 9.842667 8.661133 9.799895 4.962947 0.000000 1.013352 3.172881 2.034373 2.828989 4.127975 2.155451 3.027973 2.840747 4.373159 5.109534 4.867463 4.139629 5.114271 4.881796 5.475371 6.276576 6.748568 7.088751 2.329734 6.117334 0.000000 5.242231 3.913371 5.899500 3.426529 2.151137 3.997108 5.157174 4.563766 5.921187 2.571840 1.096338 4.776427 3.963447 7.243337 5.636569 8.159748 6.773868 7.955530 5.545760 2.319497 5.864166 0.000000 3.883452 2.647770 4.375813 2.803744 2.150995 2.817322 3.687569 4.133282 4.488596 3.255960 1.095089 4.801838 4.451721 5.721661 4.451260 6.707706 5.662959 6.682710 4.907267 3.523210 4.577845 1.751248 0.000000 4.362395 2.579338 4.816667 2.910789 2.144245 3.042906 3.872256 4.201576 4.534414 3.145415 1.094732 4.790500 4.366970 5.916062 4.174142 6.804501 5.359438 6.569810 5.009220 3.346265 5.168052 1.759600 1.796769 0.000000 4.965898 5.768305 6.279965 3.404247 3.875828 4.599084 6.612146 2.154470 8.005589 3.399998 5.370702 1.086176 2.153709 8.958544 8.578980 10.292325 9.963620 10.744294 2.448945 4.287628 4.625430 5.839949 5.869343 5.856486 0.000000 6.157047 6.215199 7.418578 3.880839 3.400391 5.320827 7.372774 3.400172 8.653083 2.154355 4.637244 2.153980 1.086109 9.824674 8.890932 11.061006 10.240522 11.247962 4.278614 2.464734 6.117731 4.633324 5.355584 5.234819 2.480204 0.000000 3.906337 4.070788 2.565561 6.041448 6.935294 4.606306 2.709611 6.760877 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2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 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 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 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 1.15917 0.83095 0.84187 0.71115 0.95110 1.03004 1.13643 0.12858 0.21975 0.41348 1.15972 0.83017 0.88733 0.75959 0.92299 1.13144 0.90185 -0.08988 0.28836 0.29082 1.15991 0.83004 0.90209 0.79602 0.85394 1.08790 0.93472 -0.02056 0.20161 0.27946 1.17422 0.81376 0.75235 0.43239 0.90418 0.93432 0.82619 -0.02548 -0.17185 0.16361 1.17436 0.81378 0.75990 0.38457 0.93079 0.90592 0.76511 -0.06814 -0.13915 0.15057 1.17425 0.81379 0.77440 0.29378 0.95991 0.82255 0.84050 -0.11373 0.07860 0.20007 1.17427 0.81378 0.77993 0.34093 0.94344 0.84635 0.83500 -0.07062 0.17332 0.22839 1.17433 0.81397 0.75061 0.53092 0.93025 0.92272 0.78515 0.07027 0.18480 0.23153 1.17426 0.81377 0.75887 0.41567 0.91916 0.93340 0.80039 -0.10250 -0.22424 0.18218 1.17436 0.81399 0.75368 0.53144 0.92338 0.93053 0.78065 0.07435 0.21354 0.23987 1.17414 0.81424 0.72523 0.72430 0.92901 0.89516 0.93133 0.18043 0.19853 0.23552 1.17436 0.81412 0.75343 0.52055 0.92746 0.92189 0.78103 0.05890 0.07773 0.23237 1.17439 0.81410 0.75768 0.50908 0.94526 0.91169 0.76456 0.15189 -0.01022 0.21055 1.17433 0.81398 0.75229 0.53910 0.92663 0.94543 0.76512 0.03271 0.19772 0.22661 1.17434 0.81395 0.75264 0.55019 0.94856 0.92486 0.76171 0.10441 0.14452 0.22482 1.17437 0.81409 0.75391 0.51642 0.93911 0.92209 0.76575 0.08070 0.04231 0.23549 1.17437 0.81408 0.75415 0.51161 0.92567 0.93472 0.76652 -0.04052 0.15789 0.24182 1.17439 0.81412 0.75674 0.50920 0.94328 0.91578 0.76430 0.13960 -0.00085 0.22901 0.52205 0.24854 0.52010 0.23356 0.49147 0.16871 0.51681 0.26449 0.51127 0.25631 0.50893 0.23045 0.52035 0.24383 0.52035 0.24336 0.51752 0.21749 0.51650 0.21644 0.52112 0.24841 0.52107 0.24817 0.52095 0.24737 2.6501 0.7112 0.3877 2.7711 -88.3008 -93.1104 -109.3069 4.3197 0.1634 -0.1331 8.6052 3.7956 -12.4009 4.3197 0.1634 -0.1331 3.4632 11.7220 1.3383 15.8856 -1.9148 -9.5836 2.6125 4.6281 -1.0295 -12.8006 -5924.4655 -990.0586 -206.0813 -15.6632 -60.0085 52.3640 15.7394 1.1504 4.5127 -1167.1307 -1275.3736 -216.5209 0.1664 14.9509 4.5028 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 0 222.1805999999999 AuxInfo=1/0/N:11,18,16,17,13,12,10,14,15,8,5,9,4,7,6,2,3,1/E:(3,4)(8,9)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.2,17.2/rA:31NN2N2C3C3C3C3C3C3C3CC3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;s1;;s4;s1s2s4;s2s3;s4;s7;s5;s5;s8;s10s12;s9;s9;s14;s15;s16s17;s8;s10;s1;s11;s11;s11;s12;s13;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.224273 0.000000 1.389330 2.321209 0.000000 2.519083 2.556536 3.702732 0.000000 3.789831 3.132541 4.817474 1.432783 0.000000 1.391449 1.360867 2.300973 1.471722 2.540644 0.000000 2.145027 1.397467 1.373499 3.635542 4.439893 2.186182 0.000000 2.957297 3.756601 4.308370 1.425105 2.469892 2.488230 4.604006 0.000000 3.573491 2.524878 2.498083 5.008260 5.634740 3.605108 1.470514 6.042535 0.000000 4.935128 4.530449 6.091544 2.442385 1.418317 3.811895 5.823598 2.799909 7.044086 0.000000 4.366762 2.973655 5.049044 2.590292 1.516298 3.036007 4.307854 3.882223 5.201111 2.532359 0.000000 4.349240 4.988768 5.709696 2.470192 2.866160 3.794613 5.955565 1.407604 7.374942 2.441703 4.381596 0.000000 5.174701 5.302121 6.476391 2.841532 2.477534 4.312080 6.470985 2.434191 7.809769 1.411649 3.848987 1.413102 0.000000 4.276660 3.807534 2.942830 6.144948 6.912092 4.683903 2.513491 7.031374 1.420879 8.312896 6.562093 8.413446 8.983112 0.000000 4.621121 2.944433 3.771453 5.482557 5.789116 4.263262 2.500260 6.679028 1.419823 7.174843 5.036537 7.906476 8.122187 2.453773 0.000000 5.675595 4.977051 4.352142 7.426905 8.080676 5.988717 3.802826 8.376535 2.452868 9.493122 7.560433 9.744098 10.247184 1.409862 2.827155 0.000000 5.939879 4.355111 4.949870 6.891282 7.147188 5.667653 3.795209 8.084809 2.453389 8.517745 6.286443 9.311972 9.504344 2.828178 1.410796 2.447933 0.000000 6.385922 5.202566 5.188093 7.753426 8.188152 6.405588 4.307339 8.844944 2.836863 9.589355 7.447974 10.150466 10.485607 2.450788 2.450160 1.415937 1.414938 0.000000 2.646667 3.987534 3.960348 2.187631 3.463306 2.691986 4.533794 1.096929 5.975873 3.896041 4.772500 2.161716 3.422605 6.790665 6.797199 8.168162 8.174643 8.785011 0.000000 5.895714 5.228039 6.976310 3.433050 2.165887 4.699476 6.572445 3.896122 7.685271 1.096220 2.704158 3.432531 2.171408 9.006808 7.647365 10.112343 8.926885 10.082579 4.992156 0.000000 1.017613 3.216837 2.082761 2.876329 4.230883 2.182139 3.110685 2.848447 4.487490 5.180097 5.036019 4.156603 5.167816 5.019525 5.606286 6.429329 6.897087 7.252755 2.277479 6.200945 0.000000 5.427263 4.059442 6.132869 3.488059 2.165405 4.112935 5.376226 4.633102 6.187095 2.608046 1.103539 4.853874 4.018101 7.554470 5.886562 8.484322 7.044880 8.267571 5.615114 2.312887 6.041119 0.000000 4.078295 2.708213 4.596637 2.873424 2.182455 2.915047 3.853483 4.232420 4.674858 3.322527 1.104276 4.917401 4.548973 5.968832 4.579346 6.950934 5.805494 6.886872 5.000981 3.556181 4.779882 1.796181 0.000000 4.479469 2.687089 4.970373 2.959609 2.172551 3.117158 4.024716 4.276693 4.738043 3.225718 1.103746 4.896040 4.470246 6.149738 4.383656 7.054367 5.587142 6.821820 5.060701 3.406989 5.278618 1.796847 1.756744 0.000000 4.995537 5.910238 6.361589 3.459564 3.961114 4.662184 6.764583 2.174351 8.202990 3.438831 5.476519 1.095043 2.183959 9.155045 8.822248 10.511567 10.224768 10.999512 2.486196 4.342728 4.620743 5.926717 5.995956 5.969084 0.000000 6.244775 6.381264 7.560830 3.936944 3.462941 5.407533 7.564818 3.431056 8.895191 2.177449 4.709764 2.181795 1.095473 10.077390 9.168892 11.336195 10.539764 11.550475 4.330891 2.498696 6.178805 4.679665 5.452278 5.343175 2.523100 0.000000 3.987051 4.117948 2.598261 6.173999 7.113498 4.707654 2.722603 6.883315 2.175101 8.475522 6.968195 8.287679 9.000621 1.094864 3.441238 2.183218 3.922978 3.447535 6.497286 9.258882 4.550728 8.003318 6.365190 6.671959 8.935308 10.093473 0.000000 4.608644 2.571922 4.064972 4.942785 5.032829 3.930215 2.693327 6.224562 2.168960 6.372340 4.152413 7.345352 7.408503 3.437962 1.094543 3.921534 2.188018 3.449255 6.501271 6.756082 5.624878 4.939153 3.817889 3.406671 8.315063 8.418331 4.333120 0.000000 6.380673 5.941963 5.006296 8.317452 9.050401 6.856694 4.683899 9.184896 3.444443 10.458905 8.589447 10.573947 11.154584 2.172885 3.922944 1.095790 3.441508 2.180726 8.885976 11.113974 7.033247 9.526249 7.950486 8.117912 11.288929 12.248420 2.513883 5.017307 0.000000 6.793989 4.999163 5.910481 7.453042 7.526684 6.352873 4.672437 8.707463 3.444780 8.841558 6.514410 9.857334 9.917114 3.923955 2.173980 3.441805 1.095778 2.180052 8.895829 9.133399 7.780138 7.144068 6.103426 5.740018 10.810168 10.911512 5.018748 2.521619 4.348264 0.000000 7.477233 6.274605 6.261917 8.829490 9.219162 7.494773 5.403187 9.932785 3.932714 10.612422 8.412160 11.230922 11.540016 3.443106 3.443052 2.182547 2.182047 1.095851 9.874407 11.064676 8.333760 9.180628 7.849898 7.756035 12.084880 12.597557 4.353898 4.357524 2.513329 2.513305 0.000000 1.2764648 0.1916094 0.1690381 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= 198 198 198 198 198 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= 9045 NPrTT= 46777 LenC2= 7914 LenP2D= 26019. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 206 RedAO= T EigKep= 7.08D-04 NBF= 206 NBsUse= 206 1.00D-06 EigRej= -1.00D+00 NBFU= 206 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= 198 198 198 198 198 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 0 1 -742.359460695820 -742.403674520430 -0.044213824610 -742.556809417067 -0.153134896637 -742.092542049835 0.464267367231 -742.592756019018 -0.500213969183 -742.638505820207 -0.045749801189 -742.639378250233 -0.000872430026 -742.639440115654 -0.000061865420 -742.639450710047 -0.000010594394 -742.639452956404 -0.000002246357 -742.639492931759 -0.000039975354 -742.639493012376 -0.000000080617 -742.639493025505 -0.000000013129 -742.639493126768 -0.000000101264 -742.639493131336 -0.000000004567 -742.639493131484 -0.000000000149 -742.639493131511 -0.000000000027 -742.639493131499 0.000000000012 -742.639493131 18 7.403542959879e+02 -4.072810797156e+03 1.416924943277e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=231886341. IVT= 148392 IEndB= 148392 NGot= 983040000 MDV= 755588428 LenX= 755588428 LenY= 755545551 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= 21321 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.04261376e+00 2.79812959e-01 1.52548970e-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 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 0.030885691 0.029721550 0.005288456 -0.015894544 -0.023682109 -0.005390851 -0.024137036 0.025962011 0.006220933 0.001156739 0.008610334 -0.002444314 -0.005357580 -0.022952789 0.006260851 0.044917197 0.002077465 0.000950533 -0.037865678 -0.019569190 -0.005415021 0.009450387 0.011069723 -0.002544020 0.000767783 0.002976869 0.000665645 0.009116345 -0.000203037 -0.001376608 0.001634621 -0.012258348 0.005031763 0.006485270 0.010223085 -0.003085778 0.012501947 -0.003104876 -0.001067247 -0.013693855 0.013202298 0.003187262 0.000284288 -0.017700727 -0.004125809 -0.005643121 0.006748179 0.001658293 -0.001199396 -0.008342929 -0.001863896 -0.014119236 -0.005365750 -0.001193511 -0.004349004 0.004889716 -0.002419218 -0.001155651 -0.005843278 0.002077641 0.004691565 0.000775178 0.001312858 0.006028873 -0.003906295 0.001045103 -0.008815784 0.001240808 -0.000177370 -0.007924476 0.001041929 -0.000077617 0.003927952 0.004561318 -0.002017320 0.006547950 -0.001237660 -0.000625443 0.006703774 0.003774650 0.000836314 0.007389005 0.001524366 0.000214444 -0.004771795 0.004335656 0.001066293 -0.000979270 -0.006315488 -0.001507477 -0.006582961 -0.002252658 -0.000484892 0.044917197 0.010922298 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -742.659657315765 -742.659671688476 -0.000014372711 -742.659671724385 -0.000000035910 -742.659671743370 -0.000000018985 -742.659671765523 -0.000000022153 -742.659671766513 -0.000000000990 -742.659671766600 -0.000000000088 -742.659671766631 -0.000000000030 -742.659671767 8 7.389171269444e+02 -4.018953162653e+03 1.390868638656e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=231886341. IVT= 148392 IEndB= 148392 NGot= 983040000 MDV= 755588428 LenX= 755588428 LenY= 755545551 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= 21321 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -14.083452 -14.035588 -14.000204 -9.984312 -9.958566 -9.936412 -9.930262 -9.923253 -9.917892 -9.917389 -9.917339 -9.912938 -9.904242 -9.903285 -9.903040 -9.901417 -9.900522 -9.886455 -0.995061 -0.829034 -0.802271 -0.779520 -0.761412 -0.708445 -0.695097 -0.679699 -0.670441 -0.627655 -0.597295 -0.580733 -0.561940 -0.541081 -0.535605 -0.515148 -0.496758 -0.457923 -0.456813 -0.429578 -0.425153 -0.414676 -0.405596 -0.394322 -0.383285 -0.374838 -0.371510 -0.369539 -0.367884 -0.344225 -0.331060 -0.323422 -0.316499 -0.312068 -0.305834 -0.296886 -0.277200 -0.275511 -0.270782 -0.232723 -0.225339 -0.224515 -0.222010 -0.200372 -0.077966 -0.060626 -0.046412 -0.032809 -0.000448 0.030625 0.043785 0.087926 0.094563 0.102994 0.107509 0.117902 0.119893 0.124835 0.132440 0.135805 0.141337 0.145442 0.153504 0.159998 0.168642 0.170778 0.174154 0.178781 0.194643 0.206969 0.216034 0.221988 0.226091 0.237193 0.241037 0.244718 0.258314 0.267021 0.269104 0.275371 0.279392 0.283675 0.290023 0.297628 0.310495 0.317103 0.325213 0.338020 0.343113 0.349367 0.351421 0.359676 0.363021 0.365577 0.370383 0.379139 0.379592 0.382232 0.388545 0.392175 0.395178 0.405365 0.409061 0.409614 0.416793 0.424491 0.428040 0.438686 0.442044 0.446168 0.454733 0.480004 0.489812 0.499854 0.503275 0.518042 0.522022 0.530019 0.547906 0.555025 0.570438 0.591572 0.596997 0.614112 0.618704 0.624487 0.631760 0.637486 0.659741 0.671439 0.683815 0.696264 0.704796 0.723145 0.743031 0.747381 0.807111 0.833972 0.852368 0.887562 0.897408 0.910337 0.928097 0.943803 0.962045 0.976364 0.986876 0.998754 1.002703 1.009697 1.055304 1.077176 1.092659 1.117482 1.127791 1.137875 1.162186 1.176078 1.191285 1.196034 1.216229 1.272866 1.287852 1.299463 1.351656 1.364509 1.459111 1.490523 1.518191 1.543764 22.274211 22.394138 22.506691 22.516393 22.561584 22.564133 22.607271 22.619309 22.636801 22.678691 22.686182 22.690578 22.703502 22.775468 22.783321 31.410638 31.536712 31.585661 22.044133 22.047580 22.045433 15.953547 15.952705 15.953742 15.955456 15.954493 15.955644 15.953674 15.955826 15.954679 15.956097 15.955731 15.955838 15.954560 15.954399 15.955412 1.861953 2.102709 1.611305 1.610322 1.720008 1.551660 1.643152 1.702568 1.622901 1.527961 1.650913 1.631330 1.499602 1.478077 1.532382 1.600474 1.441456 1.129348 1.383071 1.355031 1.323220 1.339984 1.433584 1.344654 1.450138 1.293776 1.147832 1.155089 1.204840 1.175847 0.997554 1.038373 1.369374 1.441456 1.483399 1.373003 1.779128 1.359630 1.600905 1.207541 1.484823 1.697767 1.182376 1.459098 1.675626 1.592927 1.408156 1.382484 1.791650 1.824556 1.499507 1.531986 1.447658 1.459152 1.207831 1.609421 1.760021 1.307256 1.183715 1.220729 1.188497 1.284750 1.335448 1.232278 1.290050 1.171510 1.640759 1.174377 1.633439 1.620656 1.145341 1.359150 1.627985 1.374454 1.198543 1.160923 1.364817 1.502314 1.424481 1.356030 1.346855 1.394472 1.730569 1.390890 1.468341 2.041206 1.392790 1.381013 1.781802 1.680639 1.848772 1.659077 1.696977 1.980517 1.861176 1.406391 1.538044 1.930874 1.703075 1.806214 1.915332 1.814772 1.639859 1.872183 1.959359 2.020671 1.998815 1.853132 2.273910 2.535097 2.314033 1.761103 1.858066 2.386876 1.924559 2.174717 2.152229 2.161758 1.898242 2.059107 2.428084 2.224842 2.104490 2.314230 2.674681 1.962146 2.806784 2.819413 2.030895 2.360635 2.243454 2.322159 2.339553 2.374357 2.332866 2.575657 2.416332 2.778311 2.523291 2.917515 2.838014 2.908714 2.855825 2.917215 2.960904 2.931660 2.902904 2.792541 2.859728 2.740139 2.982788 2.644800 2.689000 2.592108 2.718790 2.596969 2.947384 2.995628 2.858477 2.613030 2.734711 2.973731 2.740415 3.372818 2.760979 2.883469 2.927224 2.916663 4.028149 4.213864 57.411917 57.407789 57.411949 57.410865 57.405787 57.404799 57.403089 57.404125 57.397917 57.395063 57.393335 57.396352 57.392983 57.382030 57.380598 80.090308 80.047523 80.071290 7.389171269444D+02 PT2187.600S 2017-09-23T10:40:47.000+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 N N N C C C C C C C C C C C C C C C H H H H H H H H H H H H H -0.422520 -0.082394 -0.025126 0.196299 0.322299 0.155886 -0.064770 -0.394551 0.329039 -0.435787 -0.807893 -0.261839 -0.228971 -0.373928 -0.399990 -0.244268 -0.240304 -0.245560 0.229412 0.246334 0.339823 0.218698 0.232417 0.260620 0.235813 0.236289 0.264990 0.267064 0.230468 0.230767 0.231684 0.00000 -9.93641 -9.93026 -9.92325 -9.91789 -9.91739 -9.91734 -9.91294 -9.90424 -9.90328 -9.90304 -9.90142 -9.90052 -9.88646 -0.99506 -0.82903 -0.80227 -0.77952 -0.76141 -0.70845 -0.69510 -0.67970 -0.67044 -0.62765 -0.59730 -0.58073 -0.56194 -0.54108 -0.53561 -0.51515 -0.49676 -0.45792 -0.45681 -0.42958 -0.42515 -0.41468 -0.40560 -0.39432 -0.38329 -0.37484 -0.37151 -0.36954 -0.36788 -0.34422 -0.33106 -0.32342 -0.31650 -0.31207 -0.30583 -0.29689 -0.27720 -0.27551 -0.27078 -0.23272 -0.22534 -0.22451 -0.22201 -0.20037 -0.07797 -0.06063 -0.04641 -0.03281 -0.00045 0.03063 0.04379 0.08793 0.09456 0.10299 0.10751 0.11790 0.11989 0.12483 0.13244 0.13580 0.14134 0.14544 0.15350 0.16000 0.16864 0.17078 0.17415 0.17878 0.19464 0.20697 0.21603 0.22199 0.22609 0.23719 0.24104 0.24472 0.25831 0.26702 0.26910 0.27537 0.27939 0.28368 0.29002 0.29763 0.31050 0.31710 0.32521 0.33802 0.34311 0.34937 0.35142 0.35968 0.36302 0.36558 0.37038 0.37914 0.37959 0.38223 0.38854 0.39217 0.39518 0.40537 0.40906 0.40961 0.41679 0.42449 0.42804 0.43869 0.44204 0.44617 0.45473 0.48000 0.48981 0.49985 0.50328 0.51804 0.52202 0.53002 0.54791 0.55502 0.57044 0.59157 0.59700 0.61411 0.61870 0.62449 0.63176 0.63749 0.65974 0.67144 0.68381 0.69626 0.70480 0.72314 0.74303 0.74738 0.80711 0.83397 0.85237 0.88756 0.89741 0.91034 0.92810 0.94380 0.96204 0.97636 0.98688 0.99875 1.00270 1.00970 1.05530 1.07718 1.09266 1.11748 1.12779 1.13788 1.16219 1.17608 1.19128 1.19603 1.21623 1.27287 1.28785 1.29946 1.35166 1.36451 1.45911 1.49052 1.51819 1.54376 22.27421 22.39414 22.50669 22.51639 22.56158 22.56413 22.60727 22.61931 22.63680 22.67869 22.68618 22.69058 22.70350 22.77547 22.78332 31.41064 31.53671 31.58566 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 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 1.15926 0.83096 0.83980 0.73907 0.93261 1.01312 1.12937 0.15855 0.21580 0.42804 1.15981 0.83017 0.88563 0.79211 0.89375 1.12549 0.89191 -0.07424 0.31465 0.30765 1.16007 0.82995 0.90836 0.82388 0.81788 1.07712 0.92221 -0.00244 0.21768 0.29622 1.17431 0.81383 0.74793 0.49703 0.88161 0.92017 0.81647 -0.04662 -0.18660 0.17935 1.17443 0.81384 0.75824 0.43008 0.91804 0.89272 0.75110 -0.07540 -0.14438 0.16475 1.17438 0.81388 0.77175 0.35408 0.93696 0.79788 0.82440 -0.12038 0.06757 0.20869 1.17439 0.81389 0.77791 0.38782 0.92304 0.82526 0.81709 -0.07151 0.15681 0.23673 1.17437 0.81401 0.75015 0.54787 0.92167 0.91227 0.77948 0.06368 0.16841 0.23782 1.17434 0.81384 0.75432 0.46913 0.89635 0.92509 0.79114 -0.10945 -0.23579 0.19999 1.17440 0.81403 0.75360 0.54458 0.91186 0.92578 0.77260 0.06408 0.20142 0.24736 1.17418 0.81428 0.72423 0.73304 0.92431 0.88286 0.92924 0.18661 0.19026 0.23698 1.17440 0.81415 0.75314 0.53627 0.92011 0.91694 0.77368 0.05496 0.07807 0.23598 1.17443 0.81413 0.75729 0.52359 0.93930 0.90351 0.75734 0.14492 -0.00653 0.21958 1.17438 0.81402 0.75238 0.55617 0.91525 0.94116 0.75535 0.03256 0.18876 0.23163 1.17438 0.81398 0.75263 0.56888 0.94206 0.91646 0.75132 0.10241 0.13805 0.23053 1.17441 0.81414 0.75389 0.52882 0.92952 0.91720 0.75860 0.07725 0.03593 0.24261 1.17441 0.81413 0.75410 0.52493 0.91431 0.93187 0.75904 -0.03758 0.14713 0.24656 1.17443 0.81416 0.75653 0.52631 0.93555 0.90796 0.75489 0.13455 -0.00390 0.23882 0.51792 0.26329 0.51620 0.24930 0.48930 0.17553 0.51265 0.27515 0.50606 0.25477 0.50479 0.23757 0.51571 0.25149 0.51551 0.25240 0.51352 0.22487 0.51258 0.22236 0.51622 0.25781 0.51619 0.25787 0.51602 0.25638 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 N N N C C C C C C C C C C C C C C C H H H H H H H H H H H H H -0.446570 -0.126932 -0.050904 0.202534 0.316569 0.170771 -0.041439 -0.369709 0.321039 -0.409724 -0.795991 -0.257695 -0.227545 -0.361658 -0.390705 -0.232364 -0.228897 -0.239306 0.218792 0.234499 0.335170 0.212201 0.239168 0.257641 0.232793 0.232095 0.261609 0.265058 0.225963 0.225937 0.227599 0.00000 1.02026479e+00 2.11665339e-01 1.26380510e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.5933 0.5380 0.3212 2.6679 -85.6453 -93.2200 -110.7470 4.6646 0.1069 -0.4086 10.8922 3.3174 -14.2096 4.6646 0.1069 -0.4086 2.9284 8.9120 -0.2307 16.9032 -1.9629 -10.2087 3.1647 4.1521 -0.6398 -12.5044 -6193.6138 -1041.8184 -189.2321 3.2888 -59.4563 62.1563 20.4477 -7.9260 13.3420 -1228.1505 -1363.2475 -226.2012 -3.7687 10.8098 5.4649 0 -742.6596718 9.276E-9 2.626E-5 8.0980522,2.4664406,-10.5644928,3.4680298,0.0794645,-0.3038041 C01 [X(C15H13N3)] 1.0202648 0.2116653 0.1263805 @ -0.000057196 0.000026019 0.000029206 0.000060167 0.000033389 -0.000028747 0.000024684 -0.000033744 -0.000006344 0.000005697 0.000070686 -0.000018859 0.000000915 -0.000065835 0.000012974 -0.000016599 -0.000086175 -0.000005687 -0.000054631 0.000048857 0.000022163 0.000006008 -0.000011434 0.000007985 0.000052073 0.000015038 0.000004417 0.000006825 0.000039653 -0.000000677 0.000067992 -0.000047968 0.000005337 -0.000002124 -0.000016645 0.000002506 -0.000022304 -0.000004472 0.000002392 -0.000065409 0.000014809 -0.000003439 -0.000042545 -0.000050446 -0.000003399 0.000028832 -0.000011377 -0.000001530 0.000007026 0.000030801 0.000005636 0.000017275 0.000003142 0.000000791 -0.000014366 -0.000008821 -0.000005713 -0.000004887 -0.000009781 0.000001324 0.000014471 -0.000007265 -0.000020343 -0.000001649 0.000024183 -0.000010376 -0.000018597 0.000010819 -0.000007681 -0.000021639 0.000024234 0.000009598 -0.000004943 -0.000003155 0.000001858 -0.000006259 -0.000006851 0.000002919 0.000022949 -0.000004829 -0.000000949 0.000012947 0.000018909 0.000002763 0.000001042 0.000000663 -0.000000677 -0.000000558 0.000002758 0.000001438 0.000004803 0.000004838 0.000001111 222.1805999999999 AuxInfo=1/0/N:11,18,16,17,13,12,10,14,15,8,5,9,4,7,6,2,3,1/E:(3,4)(8,9)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.2,17.2/rA:31NN2N2C3C3C3C3C3C3C3CC3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;s1;;s4;s1s2s4;s2s3;s4;s7;s5;s5;s8;s10s12;s9;s9;s14;s15;s16s17;s8;s10;s1;s11;s11;s11;s12;s13;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2022 CBGUSER 000173743 EM64L-G09RevD.01 23-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 87 C1[X(C15H13N3)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 222.1805999999999 0 1 AuxInfo=1/0/N:11,18,16,17,13,12,10,14,15,8,5,9,4,7,6,2,3,1/E:(3,4)(8,9)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.2,17.2/rA:31NN2N2C3C3C3C3C3C3C3CC3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;s1;;s4;s1s2s4;s2s3;s4;s7;s5;s5;s8;s10s12;s9;s9;s14;s15;s16s17;s8;s10;s1;s11;s11;s11;s12;s13;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-12854.inp" -scrdir="/scratch/" chk=000173743-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000173743 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 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 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| 0.000074 0.000026 0.034096 0.010056 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -8.142777e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1146.5077513843 206 484 206 62 62 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 0 222.1805999999999 AuxInfo=1/0/N:11,18,16,17,13,12,10,14,15,8,5,9,4,7,6,2,3,1/E:(3,4)(8,9)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.2,17.2/rA:31NN2N2C3C3C3C3C3C3C3CC3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;s1;;s4;s1s2s4;s2s3;s4;s7;s5;s5;s8;s10s12;s9;s9;s14;s15;s16s17;s8;s10;s1;s11;s11;s11;s12;s13;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.224273 0.000000 1.389329 2.321208 0.000000 2.519084 2.556536 3.702731 0.000000 3.789831 3.132540 4.817473 1.432783 0.000000 1.391449 1.360867 2.300973 1.471722 2.540643 0.000000 2.145026 1.397467 1.373499 3.635542 4.439892 2.186182 0.000000 2.957297 3.756600 4.308370 1.425104 2.469892 2.488230 4.604006 0.000000 3.573491 2.524878 2.498083 5.008260 5.634739 3.605108 1.470514 6.042535 0.000000 4.935128 4.530449 6.091544 2.442385 1.418318 3.811895 5.823598 2.799909 7.044086 0.000000 4.366762 2.973655 5.049044 2.590293 1.516297 3.036007 4.307854 3.882222 5.201111 2.532358 0.000000 4.349240 4.988767 5.709695 2.470192 2.866160 3.794612 5.955565 1.407604 7.374942 2.441704 4.381596 0.000000 5.174701 5.302121 6.476391 2.841531 2.477534 4.312080 6.470984 2.434191 7.809770 1.411649 3.848987 1.413102 0.000000 4.276660 3.807534 2.942831 6.144948 6.912092 4.683904 2.513492 7.031374 1.420880 8.312897 6.562093 8.413446 8.983113 0.000000 4.621120 2.944433 3.771452 5.482557 5.789116 4.263262 2.500260 6.679028 1.419822 7.174843 5.036537 7.906475 8.122187 2.453773 0.000000 5.675594 4.977051 4.352141 7.426905 8.080676 5.988717 3.802826 8.376535 2.452868 9.493122 7.560433 9.744098 10.247184 1.409861 2.827155 0.000000 5.939878 4.355111 4.949870 6.891283 7.147187 5.667653 3.795209 8.084809 2.453389 8.517745 6.286443 9.311972 9.504344 2.828178 1.410796 2.447932 0.000000 6.385922 5.202567 5.188094 7.753426 8.188152 6.405589 4.307340 8.844944 2.836864 9.589355 7.447975 10.150466 10.485607 2.450788 2.450161 1.415937 1.414938 0.000000 2.646667 3.987533 3.960347 2.187630 3.463306 2.691985 4.533793 1.096929 5.975873 3.896041 4.772500 2.161715 3.422605 6.790665 6.797199 8.168161 8.174643 8.785011 0.000000 5.895714 5.228038 6.976309 3.433050 2.165887 4.699476 6.572444 3.896121 7.685270 1.096219 2.704158 3.432531 2.171408 9.006808 7.647364 10.112343 8.926884 10.082578 4.992155 0.000000 1.017613 3.216837 2.082761 2.876329 4.230884 2.182139 3.110685 2.848448 4.487490 5.180098 5.036019 4.156603 5.167816 5.019525 5.606286 6.429328 6.897087 7.252755 2.277479 6.200945 0.000000 5.427263 4.059441 6.132868 3.488059 2.165404 4.112936 5.376225 4.633101 6.187095 2.608045 1.103539 4.853874 4.018101 7.554471 5.886562 8.484322 7.044880 8.267571 5.615113 2.312887 6.041119 0.000000 4.078294 2.708213 4.596637 2.873425 2.182455 2.915047 3.853482 4.232419 4.674858 3.322527 1.104277 4.917401 4.548973 5.968832 4.579346 6.950934 5.805494 6.886873 5.000980 3.556180 4.779882 1.796181 0.000000 4.479468 2.687089 4.970372 2.959609 2.172550 3.117158 4.024715 4.276693 4.738043 3.225717 1.103746 4.896039 4.470246 6.149738 4.383656 7.054366 5.587142 6.821820 5.060700 3.406988 5.278618 1.796848 1.756745 0.000000 4.995537 5.910238 6.361588 3.459563 3.961114 4.662183 6.764582 2.174351 8.202990 3.438831 5.476518 1.095044 2.183959 9.155045 8.822247 10.511566 10.224767 10.999512 2.486196 4.342728 4.620743 5.926717 5.995956 5.969083 0.000000 6.244775 6.381263 7.560829 3.936944 3.462941 5.407533 7.564817 3.431055 8.895190 2.177448 4.709763 2.181795 1.095472 10.077390 9.168892 11.336194 10.539763 11.550475 4.330891 2.498695 6.178805 4.679664 5.452278 5.343174 2.523100 0.000000 3.987051 4.117948 2.598262 6.173999 7.113498 4.707654 2.722603 6.883315 2.175101 8.475523 6.968195 8.287679 9.000621 1.094864 3.441238 2.183218 3.922978 3.447535 6.497286 9.258882 4.550728 8.003318 6.365190 6.671959 8.935308 10.093473 0.000000 4.608643 2.571922 4.064972 4.942785 5.032828 3.930215 2.693326 6.224562 2.168960 6.372339 4.152414 7.345351 7.408503 3.437963 1.094543 3.921534 2.188018 3.449256 6.501270 6.756081 5.624878 4.939153 3.817888 3.406671 8.315062 8.418331 4.333119 0.000000 6.380672 5.941964 5.006297 8.317453 9.050401 6.856694 4.683900 9.184896 3.444443 10.458905 8.589448 10.573947 11.154584 2.172884 3.922944 1.095790 3.441508 2.180726 8.885976 11.113973 7.033247 9.526249 7.950486 8.117912 11.288929 12.248420 2.513883 5.017307 0.000000 6.793988 4.999164 5.910480 7.453042 7.526683 6.352873 4.672436 8.707463 3.444780 8.841558 6.514410 9.857334 9.917115 3.923956 2.173980 3.441804 1.095778 2.180051 8.895828 9.133399 7.780137 7.144068 6.103426 5.740019 10.810167 10.911512 5.018747 2.521619 4.348263 0.000000 7.477232 6.274606 6.261917 8.829491 9.219162 7.494774 5.403188 9.932785 3.932715 10.612422 8.412161 11.230921 11.540017 3.443106 3.443053 2.182546 2.182048 1.095851 9.874406 11.064676 8.333759 9.180628 7.849898 7.756035 12.084880 12.597557 4.353898 4.357525 2.513328 2.513305 0.000000 C15H13N3 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 0 222.1805999999999 AuxInfo=1/0/N:11,18,16,17,13,12,10,14,15,8,5,9,4,7,6,2,3,1/E:(3,4)(8,9)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.2,17.2/rA:31NN2N2C3C3C3C3C3C3C3CC3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;s1;;s4;s1s2s4;s2s3;s4;s7;s5;s5;s8;s10s12;s9;s9;s14;s15;s16s17;s8;s10;s1;s11;s11;s11;s12;s13;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.2764649 0.1916094 0.1690381 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= 9045 NPrTT= 46777 LenC2= 7914 LenP2D= 26019. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 206 RedAO= T EigKep= 7.08D-04 NBF= 206 NBsUse= 206 1.00D-06 EigRej= -1.00D+00 NBFU= 206 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= 198 198 198 198 198 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 0 1 -742.404333995879 -742.424778443784 -0.020444447906 -742.571924516463 -0.147146072679 -742.166822869768 0.405101646695 -742.623465058113 -0.456642188346 -742.658056092892 -0.034591034778 -742.659559983528 -0.001503890636 -742.659661324007 -0.000101340479 -742.659669002094 -0.000007678087 -742.659671908853 -0.000002906759 -742.659670238430 0.000001670424 -742.659670150227 0.000000088202 -742.659670358306 -0.000000208079 -742.659670404686 -0.000000046380 -742.659670416708 -0.000000012021 -742.659670417061 -0.000000000354 -742.659670417077 -0.000000000015 -742.659670417077 0.000000000000 -742.659670417 18 7.389171205400e+02 -4.018953157397e+03 1.390868615055e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=231886681. IVT= 148732 IEndB= 148732 NGot= 939524096 MDV= 712072184 LenX= 712072184 LenY= 712029307 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= 21321 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= 939523576 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=231747265. 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= 21321 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= 9.30D-15 1.04D-09 XBig12= 6.69D+02 1.48D+01. AX will form 93 AO Fock derivatives at one time. 93 vectors produced by pass 1 Test12= 9.30D-15 1.04D-09 XBig12= 1.52D+02 1.97D+00. 93 vectors produced by pass 2 Test12= 9.30D-15 1.04D-09 XBig12= 8.77D-01 1.13D-01. 93 vectors produced by pass 3 Test12= 9.30D-15 1.04D-09 XBig12= 5.16D-04 1.86D-03. 69 vectors produced by pass 4 Test12= 9.30D-15 1.04D-09 XBig12= 9.53D-08 2.55D-05. 14 vectors produced by pass 5 Test12= 9.30D-15 1.04D-09 XBig12= 1.25D-11 2.19D-07. 2 vectors produced by pass 6 Test12= 9.30D-15 1.04D-09 XBig12= 2.12D-15 3.32D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 457 with 96 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 191.93 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 313.864 5.896 181.656 4.692 -2.183 80.264 530.140 8.444 411.139 12.064 -13.930 129.642 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1922.800S 2017-09-23T10:53:08.000+02:00 -14.08345 -14.03559 -14.00020 -9.98431 -9.95857 -9.93641 -9.93026 -9.92325 -9.91789 -9.91739 -9.91734 -9.91294 -9.90424 -9.90329 -9.90304 -9.90142 -9.90052 -9.88645 -0.99506 -0.82903 -0.80227 -0.77952 -0.76141 -0.70845 -0.69510 -0.67970 -0.67044 -0.62765 -0.59730 -0.58073 -0.56194 -0.54108 -0.53561 -0.51515 -0.49676 -0.45792 -0.45681 -0.42958 -0.42515 -0.41468 -0.40560 -0.39432 -0.38329 -0.37484 -0.37151 -0.36954 -0.36788 -0.34422 -0.33106 -0.32342 -0.31650 -0.31207 -0.30583 -0.29689 -0.27720 -0.27551 -0.27078 -0.23273 -0.22534 -0.22451 -0.22201 -0.20037 -0.07797 -0.06063 -0.04641 -0.03281 -0.00045 0.03062 0.04379 0.08793 0.09456 0.10299 0.10751 0.11790 0.11989 0.12483 0.13244 0.13580 0.14133 0.14544 0.15350 0.16000 0.16864 0.17078 0.17415 0.17878 0.19464 0.20697 0.21603 0.22199 0.22609 0.23719 0.24103 0.24472 0.25831 0.26701 0.26910 0.27536 0.27939 0.28367 0.29002 0.29762 0.31049 0.31710 0.32521 0.33802 0.34311 0.34936 0.35142 0.35967 0.36302 0.36558 0.37038 0.37914 0.37959 0.38223 0.38854 0.39217 0.39518 0.40536 0.40906 0.40961 0.41680 0.42449 0.42804 0.43868 0.44204 0.44616 0.45473 0.48000 0.48982 0.49985 0.50327 0.51804 0.52203 0.53002 0.54791 0.55502 0.57044 0.59157 0.59700 0.61411 0.61870 0.62449 0.63176 0.63749 0.65975 0.67146 0.68381 0.69627 0.70479 0.72315 0.74303 0.74738 0.80711 0.83397 0.85237 0.88756 0.89741 0.91033 0.92810 0.94380 0.96204 0.97637 0.98688 0.99875 1.00270 1.00970 1.05531 1.07718 1.09265 1.11748 1.12779 1.13788 1.16220 1.17607 1.19127 1.19603 1.21622 1.27287 1.28786 1.29946 1.35166 1.36451 1.45911 1.49053 1.51819 1.54376 22.27421 22.39414 22.50669 22.51639 22.56158 22.56413 22.60727 22.61931 22.63680 22.67869 22.68618 22.69058 22.70350 22.77547 22.78332 31.41064 31.53671 31.58566 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 N N N C C C C C C C C C C C C C C C H H H H H H H H H H H H H -0.446557 -0.126923 -0.050902 0.202539 0.316574 0.170755 -0.041447 -0.369736 0.321018 -0.409715 -0.795984 -0.257685 -0.227544 -0.361676 -0.390689 -0.232369 -0.228908 -0.239293 0.218793 0.234498 0.335168 0.212199 0.239163 0.257642 0.232793 0.232097 0.261625 0.265060 0.225965 0.225945 0.227594 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 N N N C C C C C C C C C C C C C C C -0.111389 -0.126923 -0.050902 0.202539 0.316574 0.170755 -0.041447 -0.150943 0.321018 -0.175217 -0.086979 -0.024893 0.004553 -0.100051 -0.125629 -0.006404 -0.002963 -0.011699 0.00000 -1.01983880e+00 -2.11837135e-01 1.29752848e-01 3.13864266e+02 5.89564442e+00 1.81655830e+02 4.69188566e+00 -2.18311522e+00 8.02636706e+01 -8.4866 -5.2491 -0.0008 -0.0005 -0.0002 4.0077 26.4542 39.8238 62.0503 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 26.2568 39.8069 62.0446 88.1531 115.1943 141.5857 158.2762 197.3932 237.8698 265.0111 316.7247 335.6327 395.4205 405.4293 442.4765 451.7969 491.2107 501.5678 532.2652 557.7405 615.2176 660.5617 665.0781 691.1198 696.8342 703.1798 723.4752 734.1271 773.7219 791.7964 796.1858 861.7593 870.3923 931.2574 942.1213 947.9557 965.4157 989.2059 990.0789 990.5353 994.6637 1002.0845 1019.8163 1048.4889 1051.5863 1065.7512 1073.7067 1082.2254 1131.3048 1152.4639 1171.4907 1178.7885 1183.8932 1211.6982 1234.0690 1270.3513 1295.9171 1326.9609 1348.5052 1372.4568 1384.8873 1407.4864 1422.3162 1424.1446 1443.1314 1455.4720 1469.3664 1473.3318 1512.1489 1539.1914 1580.4342 1589.2203 1614.0991 1620.7981 2992.4607 3077.1065 3093.3497 3118.0432 3125.1170 3127.7094 3136.3469 3144.4177 3150.9440 3160.9396 3164.9600 3169.5854 3610.5986 3.8709 4.5160 4.9075 5.5390 4.0457 1.0748 4.4765 3.6586 5.8661 4.7014 3.6462 4.9564 6.9629 2.8507 4.1615 3.0924 4.2413 3.8614 4.2120 5.6693 6.4475 5.9217 1.8692 2.6508 3.9217 1.7656 3.6915 1.8832 1.8539 2.3907 4.8665 1.2473 1.3290 9.3764 1.4431 1.3845 7.2467 5.9095 1.3407 1.3962 1.6164 1.3222 2.7620 1.5834 2.3394 3.2059 2.0117 2.3409 2.4436 2.6969 1.0549 1.0728 1.1158 2.8867 4.1783 2.3878 1.8735 1.5903 1.9005 5.2367 9.4238 1.2840 1.7921 2.9015 2.3995 1.0584 1.1935 2.4749 3.9701 4.8818 6.7127 6.3650 6.0675 6.1559 1.0365 1.0961 1.1011 1.0872 1.0849 1.0880 1.0888 1.0934 1.0933 1.0959 1.1008 1.1005 1.0825 0.0016 0.0042 0.0111 0.0254 0.0316 0.0127 0.0661 0.0840 0.1956 0.1945 0.2155 0.3290 0.6414 0.2761 0.4800 0.3719 0.6030 0.5723 0.7031 1.0391 1.4378 1.5224 0.4871 0.7460 1.1220 0.5144 1.1384 0.5980 0.6539 0.8831 1.8176 0.5457 0.5932 4.7910 0.7547 0.7330 3.9794 3.4070 0.7743 0.8071 0.9422 0.7823 1.6925 1.0256 1.5242 2.1454 1.3664 1.6154 1.8426 2.1104 0.8530 0.8783 0.9214 2.4971 3.7491 2.2703 1.8538 1.6499 2.0363 5.8117 10.6489 1.4987 2.1360 3.4672 2.9443 1.3210 1.5182 3.1653 5.3486 6.8142 9.8787 9.4714 9.3137 9.5279 5.4686 6.1147 6.2080 6.2274 6.2424 6.2710 6.3100 6.3698 6.3955 6.4512 6.4969 6.5137 8.3144 0.0543 0.1493 0.2759 3.5063 2.1716 0.6080 1.9428 1.9404 0.2492 0.4357 0.5890 3.9944 1.3964 0.0086 2.5947 5.6192 3.0935 3.7172 0.2788 2.5705 0.0598 4.1231 45.4617 22.2493 14.5304 68.3521 23.9603 82.7569 26.2910 36.1739 1.5858 0.0091 0.3053 4.1164 6.0338 0.7415 17.3262 0.3419 0.0141 0.0290 1.3109 0.7718 16.6319 10.5666 8.7236 0.6206 21.4469 5.6477 21.1242 4.2179 0.0813 1.3440 8.1024 2.7196 7.6711 4.1445 1.4039 7.2052 6.9860 1.6634 3.0047 12.3938 18.4815 124.3154 10.2145 15.6633 34.6216 56.2669 11.9725 13.8593 1.0619 0.9720 2.3161 1.7601 18.4650 9.8920 28.1994 13.2733 0.3408 2.6804 13.1528 27.8022 26.3143 18.3214 31.9089 18.3231 55.9809 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 0.00 0.03 0.09 0.00 0.01 -0.01 0.00 0.03 0.10 0.00 0.01 0.00 -0.02 -0.02 0.10 0.00 0.02 0.03 0.00 0.01 0.03 0.03 0.03 -0.14 0.00 0.00 0.00 -0.02 -0.02 0.05 -0.04 -0.05 0.25 0.03 0.02 -0.19 0.01 0.00 -0.09 0.00 0.02 0.11 0.01 -0.03 -0.15 0.00 0.01 0.07 0.01 -0.04 -0.19 0.00 -0.02 -0.09 0.06 0.06 -0.22 -0.04 -0.05 0.13 -0.01 0.05 0.13 -0.06 -0.08 0.33 -0.06 -0.14 0.24 -0.03 0.05 0.29 0.06 0.04 -0.30 0.01 -0.01 -0.13 0.00 0.05 0.22 0.01 -0.05 -0.23 0.00 0.02 0.15 0.01 -0.07 -0.31 0.01 -0.03 -0.12 0.00 0.03 0.15 0.00 0.01 0.08 0.00 0.03 0.15 0.00 0.00 0.04 -0.02 0.00 -0.01 0.00 0.02 0.11 0.00 0.02 0.10 0.03 -0.01 0.00 0.00 0.00 0.04 -0.01 0.00 -0.11 -0.05 0.01 0.04 0.04 -0.01 -0.11 0.01 -0.01 -0.16 0.00 -0.04 -0.19 0.00 0.03 0.17 0.00 -0.06 -0.27 0.00 0.02 0.09 0.00 -0.03 -0.13 0.05 -0.01 0.03 -0.03 0.00 -0.15 0.00 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