Gaussian 09 GINC-KIMIK2070 CBGUSER 000219849 EM64L-G09RevD.01 27-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 260.1673999999998 0 1 AuxInfo=1/0/N:20,14,15,17,18,12,16,11,19,10,13,9,7,4,6,5,3,8,1,2/E:(2,3)(4,5)(19,20)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.2,15.2,16.2,19.1,20.1/rA:30O1O1NN2N2N2NNC3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHH/rB:;;s3;;;;s1s2;s3s5;s9;s3;s4s10;s6s7s10;s11;s11;s5s6;s14;s15;s8s17s18;s16;s12;s14;s15;s17;s18;s20;s20;s20;s7;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-27646.inp" -scrdir="/scratch/" chk=000219849.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=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=-1,11=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=-1,11=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 000219849 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 16 16 14 14 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 2 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 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 (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 2 3 3 3 4 5 5 6 6 7 7 7 8 9 10 10 11 11 12 14 14 15 15 16 17 17 18 18 20 20 20 8 8 4 9 11 12 9 16 13 16 13 29 30 19 10 12 13 14 15 21 17 22 18 23 20 19 24 19 25 26 27 28 1.2212 1.2211 1.393 1.4139 1.4326 1.3403 1.3648 1.3733 1.3804 1.3743 1.3717 1.0033 1.0105 1.4734 1.4411 1.4403 1.4206 1.4085 1.4132 1.0801 1.3914 1.098 1.389 1.0949 1.4893 1.4044 1.0969 1.4063 1.0967 1.1022 1.1034 1.1027 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 4 9 3 9 13 13 13 29 1 1 2 3 3 5 9 9 12 3 3 14 4 4 10 6 6 7 11 11 17 11 11 18 5 5 6 14 14 19 15 15 19 8 8 17 16 16 16 26 26 27 3 3 3 4 5 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 20 20 20 9 11 11 12 16 16 29 30 30 2 19 19 5 10 10 12 13 13 14 15 15 10 21 21 7 10 10 17 22 22 18 23 23 6 20 20 19 24 24 19 25 25 17 18 18 26 27 28 27 28 28 109.7161 120.3547 129.9291 108.4548 114.7242 119.0722 121.4577 120.3881 118.1523 124.6165 117.6866 117.6969 129.6296 105.9874 124.383 105.5895 116.3945 138.016 120.0757 119.2778 120.6464 110.2522 122.6808 127.0669 117.217 119.7652 123.0179 119.4883 121.1822 119.3295 119.5906 120.3624 120.0469 125.6608 117.3609 116.9768 119.7652 120.5394 119.6954 119.6243 120.7486 119.6272 119.5955 119.5192 120.8852 112.0199 110.5458 111.6762 107.2769 108.2586 106.822 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 11 4 4 11 11 4 4 9 9 3 3 16 16 9 9 16 16 13 13 29 29 30 30 1 1 2 2 3 3 5 5 9 9 13 13 9 9 12 12 3 3 15 15 3 3 14 14 11 11 22 22 11 11 23 23 5 5 5 6 6 6 14 14 24 24 15 15 25 25 3 3 3 3 3 3 3 3 3 3 4 4 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 14 14 14 14 15 15 15 15 16 16 16 16 16 16 17 17 17 17 18 18 18 18 4 4 9 9 9 9 11 11 11 11 12 12 9 9 16 16 13 13 16 16 13 13 13 13 19 19 19 19 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17 18 18 18 18 20 20 20 20 20 20 19 19 19 19 19 19 19 19 12 12 5 10 5 10 14 15 14 15 10 21 3 10 6 20 7 10 5 20 6 10 6 10 17 18 17 18 12 13 12 13 4 21 4 21 6 7 6 7 17 22 17 22 18 23 18 23 19 24 19 24 19 25 19 25 26 27 28 26 27 28 8 18 8 18 8 17 8 17 0.0061 -179.9787 179.9457 -0.003 -0.0713 179.98 179.6251 -0.3695 -0.3563 179.6491 -0.0068 179.9876 -179.987 -0.0467 0.1146 -179.426 -179.9016 0.0642 -0.1269 179.4153 -179.6719 0.3636 -0.1767 179.8588 0.0534 -179.9487 -179.9473 0.0506 -0.001 179.9486 -179.9532 -0.0035 0.0049 -179.9892 -179.9277 0.0782 -0.0045 179.9592 179.923 -0.1133 179.9931 -0.0103 -0.0123 179.9842 179.9953 -0.0023 0.0008 -179.9969 0.0144 -179.9866 -179.9822 0.0168 0.0086 -179.9944 -179.9938 0.0032 -22.832 96.7521 -144.4615 157.5868 -82.8291 35.9573 179.9927 -0.0052 -0.0063 179.9958 179.9956 -0.0065 -0.0015 179.9964 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 163 180 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 30 30 30 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= 9870 NPrTT= 51810 LenC2= 8378 LenP2D= 27487. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 220 RedAO= T EigKep= 4.23D-04 NBF= 220 NBsUse= 220 1.00D-06 EigRej= -1.00D+00 NBFU= 220 Using GEDIIS/GDIIS optimizer. local minimum Step number 15 out of a maximum of 163 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00027 0.00721 0.01260 0.01406 0.01629 0.01654 0.01668 0.01757 0.01818 0.01882 0.01964 0.01967 0.02044 0.02044 0.02053 0.02058 0.02065 0.02097 0.02108 0.02135 0.02146 0.03011 0.03548 0.04523 0.07043 0.07197 0.09679 0.13211 0.15464 0.15840 0.15992 0.16000 0.16004 0.16017 0.16066 0.16095 0.16444 0.17481 0.22008 0.22628 0.23413 0.24179 0.24577 0.24835 0.24986 0.25000 0.25000 0.25045 0.25224 0.25510 0.27841 0.30746 0.33141 0.33263 0.33363 0.33476 0.33913 0.34035 0.34108 0.34223 0.36011 0.36233 0.37023 0.39275 0.39783 0.41041 0.41673 0.41736 0.43977 0.45023 0.45256 0.45815 0.45913 0.47436 0.47755 0.48346 0.48891 0.49221 0.50537 0.50697 0.53882 0.54654 0.69599 0.94858 RFO step: Lambda=-2.68847404D-08. 1 2 0.00041857 0.00000019 0.00000018 0.00000003 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 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 2.44403 2.44448 2.67482 2.64722 2.69069 2.55372 2.57886 2.58874 2.58626 2.59747 2.59162 1.92017 1.92564 2.79192 2.70118 2.71147 2.70650 2.68580 2.68521 2.05829 2.65462 2.06437 2.65172 2.06240 2.84739 2.66886 2.06540 2.67120 2.06518 2.07820 2.08744 2.08721 1.93375 2.07452 2.27491 1.84670 1.98388 2.08025 2.13131 2.05654 2.09533 2.16112 2.06120 2.06087 2.23519 1.85475 2.19324 1.84248 2.01831 2.42239 2.10076 2.07574 2.10668 1.94709 2.06755 2.26854 2.04137 2.08969 2.15212 2.08452 2.08274 2.11592 2.08925 2.07857 2.11536 2.20099 2.05238 2.02981 2.08406 2.11545 2.08368 2.08020 2.11921 2.08377 2.08171 2.07981 2.12166 1.92619 1.92373 1.92385 1.91192 1.91279 1.86437 0.00038 -3.14046 3.14051 -0.00043 -0.00195 3.14030 3.13808 -0.00302 -0.00258 3.13949 -0.00017 3.14141 -3.14075 0.00007 -0.00074 3.14139 -3.14120 0.00064 0.00040 3.14146 3.14124 -0.00061 0.00011 3.14144 0.00031 -3.14123 -3.14126 0.00038 0.00031 -3.14138 -3.14065 0.00085 -0.00008 3.14152 -3.14155 0.00006 -0.00118 3.14068 3.14028 -0.00105 -3.14073 0.00084 0.00037 -3.14124 3.14079 -0.00054 -0.00032 3.14154 -0.00012 3.14143 3.14149 -0.00015 0.00002 -3.14151 3.14134 -0.00019 -0.00954 2.10460 -2.12485 3.13253 -1.03651 1.01723 3.14146 -0.00018 -0.00008 3.14146 -3.14141 0.00023 0.00012 -3.14142 0.00001 0.00001 0.00000 -0.00003 0.00001 0.00002 -0.00004 0.00002 0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00002 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0.00004 0.00002 -0.00006 0.00003 0.00002 -0.00005 -0.00001 0.00002 0.00005 -0.00008 -0.00007 0.00009 -0.00003 -0.00003 0.00009 -0.00002 0.00010 -0.00002 0.00007 0.00006 0.00007 0.00006 0.00007 0.00001 -0.00009 0.00005 -0.00001 -0.00007 0.00001 -0.00003 0.00000 0.00006 0.00011 0.00015 -0.00003 0.00000 0.00000 0.00001 0.00002 0.00002 0.00006 0.00003 -0.00005 -0.00008 -0.00008 -0.00002 -0.00005 0.00002 0.00006 0.00002 0.00002 -0.00002 -0.00002 -0.00002 -0.00001 0.00000 0.00002 0.00002 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00043 0.00034 0.00049 0.00037 0.00028 0.00044 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00002 0.00001 -0.00002 -0.00004 0.00004 0.00003 -0.00006 0.00004 0.00003 -0.00004 0.00000 0.00002 0.00001 -0.00007 0.00004 -0.00002 -0.00003 0.00000 0.00001 0.00001 0.00000 -0.00001 0.00000 -0.00002 -0.00001 0.00003 0.00001 0.00003 0.00001 0.00004 0.00002 -0.00003 0.00000 0.00010 -0.00010 0.00002 -0.00002 0.00001 -0.00002 0.00001 0.00001 0.00002 -0.00001 -0.00001 -0.00002 0.00000 0.00002 0.00000 0.00000 0.00000 -0.00008 0.00007 0.00001 -0.00003 -0.00001 0.00004 -0.00001 -0.00002 0.00003 -0.00001 0.00001 -0.00001 -0.00002 0.00000 0.00001 0.00000 -0.00014 0.00014 0.00003 0.00001 -0.00005 0.00004 0.00001 -0.00005 0.00003 0.00003 -0.00006 0.00000 0.00001 0.00004 -0.00016 0.00000 0.00012 -0.00012 -0.00009 0.00009 0.00010 0.00005 0.00007 0.00003 0.00004 0.00007 0.00007 0.00009 0.00005 0.00003 0.00001 0.00000 0.00008 0.00001 -0.00003 0.00002 -0.00007 0.00008 0.00013 -0.00003 0.00002 0.00000 0.00000 0.00002 0.00002 -0.00005 -0.00005 -0.00003 -0.00003 -0.00003 0.00002 -0.00003 0.00002 0.00004 -0.00001 0.00004 -0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00115 -0.00135 -0.00118 -0.00107 -0.00128 -0.00110 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 2.44404 2.44449 2.67480 2.64717 2.69073 2.55375 2.57880 2.58878 2.58629 2.59743 2.59161 1.92019 1.92565 2.79185 2.70122 2.71145 2.70647 2.68579 2.68522 2.05830 2.65462 2.06436 2.65171 2.06238 2.84739 2.66889 2.06541 2.67124 2.06519 2.07823 2.08745 2.08718 1.93375 2.07462 2.27482 1.84672 1.98387 2.08026 2.13130 2.05655 2.09534 2.16114 2.06119 2.06086 2.23517 1.85476 2.19325 1.84249 2.01831 2.42239 2.10068 2.07581 2.10669 1.94706 2.06754 2.26858 2.04136 2.08967 2.15215 2.08452 2.08275 2.11591 2.08924 2.07857 2.11538 2.20100 2.05224 2.02995 2.08409 2.11547 2.08363 2.08024 2.11923 2.08372 2.08174 2.07984 2.12160 1.92619 1.92374 1.92389 1.91175 1.91279 1.86449 0.00026 -3.14055 3.14060 -0.00032 -0.00190 3.14037 3.13812 -0.00299 -0.00251 3.13957 -0.00008 3.14146 -3.14072 0.00008 -0.00074 3.14147 -3.14119 0.00060 0.00041 3.14139 3.14132 -0.00048 0.00008 3.14147 0.00031 -3.14123 -3.14124 0.00041 0.00026 -3.14142 -3.14068 0.00082 -0.00011 3.14154 -3.14158 0.00007 -0.00114 3.14066 3.14032 -0.00106 -3.14073 0.00084 0.00036 -3.14125 3.14079 -0.00054 -0.00032 3.14154 -0.00012 3.14143 3.14150 -0.00014 0.00002 -3.14151 3.14134 -0.00019 -0.01070 2.10324 -2.12603 3.13146 -1.03779 1.01613 3.14147 -0.00018 -0.00008 3.14146 -3.14142 0.00023 0.00011 -3.14143 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000049 0.000011 0.003077 0.000419 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.570966e-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 1 2 3 3 3 4 5 5 6 6 7 7 7 8 9 10 10 11 11 12 14 14 15 15 16 17 17 18 18 20 20 20 8 8 4 9 11 12 9 16 13 16 13 29 30 19 10 12 13 14 15 21 17 22 18 23 20 19 24 19 25 26 27 28 1.2933 1.2936 1.4155 1.4008 1.4239 1.3514 1.3647 1.3699 1.3686 1.3745 1.3714 1.0161 1.019 1.4774 1.4294 1.4348 1.4322 1.4213 1.421 1.0892 1.4048 1.0924 1.4032 1.0914 1.5068 1.4123 1.093 1.4135 1.0928 1.0997 1.1046 1.1045 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 4 4 9 3 9 13 13 13 29 1 1 2 3 3 5 9 9 12 3 3 14 4 4 10 6 6 7 11 11 17 11 11 18 5 5 6 14 14 19 15 15 19 8 8 17 16 16 16 26 26 27 3 3 3 4 5 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 20 20 20 9 11 11 12 16 16 29 30 30 2 19 19 5 10 10 12 13 13 14 15 15 10 21 21 7 10 10 17 22 22 18 23 23 6 20 20 19 24 24 19 25 25 17 18 18 26 27 28 27 28 28 110.7956 118.8615 130.3429 105.8082 113.6682 119.1897 122.1153 117.831 120.0537 123.823 118.0981 118.0789 128.0671 106.2696 125.6633 105.5665 115.6405 138.793 120.3648 118.9311 120.7041 111.5602 118.4621 129.9777 116.962 119.7306 123.3074 119.4343 119.3324 121.2333 119.7053 119.0932 121.2015 126.1077 117.5926 116.2997 119.4076 121.2065 119.3859 119.1866 121.422 119.3914 119.2734 119.1646 121.5621 110.3623 110.2219 110.2286 109.5448 109.5946 106.8204 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 9 11 4 4 11 11 4 4 9 9 3 3 16 16 9 9 16 16 13 13 29 29 30 30 1 1 2 2 3 3 5 5 9 9 13 13 9 9 12 12 3 3 15 15 3 3 14 14 11 11 22 22 11 11 23 23 5 5 5 6 6 6 14 14 24 24 15 15 25 3 3 3 3 3 3 3 3 3 3 4 4 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 14 14 14 14 15 15 15 15 16 16 16 16 16 16 17 17 17 17 18 18 18 4 4 9 9 9 9 11 11 11 11 12 12 9 9 16 16 13 13 16 16 13 13 13 13 19 19 19 19 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17 18 18 18 18 20 20 20 20 20 20 19 19 19 19 19 19 19 12 12 5 10 5 10 14 15 14 15 10 21 3 10 6 20 7 10 5 20 6 10 6 10 17 18 17 18 12 13 12 13 4 21 4 21 6 7 6 7 17 22 17 22 18 23 18 23 19 24 19 24 19 25 19 25 26 27 28 26 27 28 8 18 8 18 8 17 8 0.0217 -179.9351 179.9378 -0.0246 -0.1118 179.9258 179.799 -0.1732 -0.1481 179.8797 -0.01 179.9893 -179.9516 0.0041 -0.0424 179.9883 -179.9778 0.0365 0.0228 179.9924 179.98 -0.0348 0.0063 179.9915 0.0176 -179.9794 -179.981 0.022 0.0175 -179.9877 -179.9461 0.0487 -0.0047 179.9961 -179.9976 0.0032 -0.0677 179.9475 179.9247 -0.0601 -179.9505 0.0484 0.0212 -179.9799 179.9537 -0.0312 -0.0184 179.9967 -0.0069 179.9904 179.9943 -0.0084 0.0012 -179.9952 179.9857 -0.0107 -0.5468 120.5844 -121.7447 179.4809 -59.3879 58.283 179.9927 -0.0104 -0.0047 179.9923 -179.9898 0.0133 0.0067 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 260.1673999999998 AuxInfo=1/0/N:20,14,15,17,18,12,16,11,19,10,13,9,7,4,6,5,3,8,1,2/E:(2,3)(4,5)(19,20)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.2,15.2,16.2,19.1,20.1/rA:30O1O1NN2N2N2NNC3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHH/rB:;;s3;;;;s1s2;s3s5;s9;s3;s4s10;s6s7s10;s11;s11;s5s6;s14;s15;s8s17s18;s16;s12;s14;s15;s17;s18;s20;s20;s20;s7;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.162546 0.000000 6.349631 6.346663 0.000000 7.320351 6.951931 1.392961 0.000000 7.059760 7.763763 2.514631 3.628694 0.000000 9.501193 10.104532 4.140385 4.625480 2.444446 0.000000 10.890928 11.079071 4.734103 4.498395 4.216940 2.349283 0.000000 1.221161 1.221122 5.687902 6.497889 6.807522 9.204413 10.366870 0.000000 7.170694 7.486131 1.413919 2.295298 1.364777 2.748087 3.721246 6.689168 0.000000 8.505229 8.625071 2.280018 2.281979 2.482118 2.422920 2.454242 7.930305 1.441135 0.000000 4.942201 4.942910 1.432584 2.451434 3.204243 5.293622 6.141930 4.255349 2.579075 3.691174 0.000000 8.509779 8.265140 2.217823 1.340295 3.615659 3.842313 3.244057 7.754860 2.295015 1.440333 3.570094 0.000000 9.588102 9.893030 3.603863 3.692824 2.847128 1.380389 1.371722 9.120182 2.432104 1.420581 4.954529 2.671045 0.000000 4.128282 4.726884 2.461449 3.733621 3.048053 5.443861 6.769827 3.763432 3.048955 4.422034 1.408535 4.674798 5.459897 0.000000 4.724565 4.125380 2.455530 2.827818 4.597707 6.563334 7.110363 3.760810 3.815281 4.680635 1.413206 4.150512 6.047965 2.451621 0.000000 8.334065 9.125688 3.678307 4.549160 1.373303 1.374319 3.608311 8.146844 2.305729 2.753614 4.548667 4.149519 2.374419 4.401210 5.921471 0.000000 2.737960 3.574750 3.729676 4.869927 4.364473 6.792596 8.160155 2.487399 4.438928 5.797480 2.418547 5.940310 6.850966 1.391391 2.813811 5.681124 0.000000 3.575838 2.737588 3.725171 4.216757 5.554895 7.715243 8.442450 2.488066 4.994099 5.995246 2.421753 5.537018 7.325575 2.817060 1.388956 6.921876 2.444954 0.000000 2.309564 2.309655 4.214518 5.058067 5.454798 7.809813 8.900782 1.473387 5.239986 6.460154 2.781962 6.295143 7.666790 2.418380 2.416200 6.816039 1.404417 1.406320 0.000000 8.650522 9.748893 4.951880 5.959675 2.446212 2.442074 4.789377 8.669335 3.670836 4.242579 5.576932 5.635265 3.717734 5.089204 6.988117 1.489301 6.187402 7.819399 7.470531 0.000000 9.442846 9.039506 3.250467 2.127527 4.631648 4.471518 3.269403 8.623180 3.347553 2.261988 4.534817 1.080106 3.148568 5.711255 4.919053 5.011224 6.938276 6.302639 7.185592 6.498219 0.000000 4.789496 5.690996 2.711673 4.099442 2.283830 4.727650 6.349541 4.639677 2.746727 4.187826 2.188895 4.775155 4.989315 1.098048 3.452700 3.547871 2.153699 3.915083 3.411035 4.060684 5.852135 0.000000 5.692583 4.795759 2.684621 2.474623 5.115719 6.787585 6.964061 4.642797 4.096121 4.644062 2.181818 3.797971 6.061332 3.443559 1.094936 6.351961 3.908730 2.156632 3.411666 7.558390 4.370600 4.359310 0.000000 2.428989 3.906553 4.623735 5.851513 4.765407 7.204682 8.799481 2.695550 5.115227 6.531784 3.419528 6.839561 7.451616 2.165693 3.910562 5.976913 1.096909 3.433929 2.168389 6.223504 7.869973 2.486654 5.005498 0.000000 3.905750 2.426994 4.618259 4.872521 6.605342 8.696587 9.260427 2.694586 5.954099 6.841841 3.424107 6.212803 8.213509 3.913601 2.165560 7.964251 3.432975 1.096726 2.169211 8.900882 6.859381 5.011565 2.497931 4.329564 0.000000 7.910060 9.166831 5.026333 6.191939 2.579571 3.352434 5.682198 8.040128 3.924296 4.782106 5.385656 6.084523 4.510183 4.660085 6.786916 2.159601 5.599132 7.458051 6.943317 1.102236 7.030860 3.579015 7.482489 5.490405 8.552041 0.000000 8.948113 10.099345 5.447574 6.443057 3.023250 2.915744 5.160747 9.009320 4.200742 4.736742 6.038718 6.110839 4.170066 5.513100 7.435184 2.142183 6.556895 8.234055 7.848300 1.103397 6.950204 4.487514 8.015643 6.540246 9.312229 1.776179 0.000000 9.585855 10.691803 5.748296 6.649197 3.310795 2.620858 4.828454 9.614943 4.412836 4.752370 6.467141 6.176464 3.972585 6.036915 7.867187 2.155739 7.139990 8.737433 8.415754 1.102723 6.946770 5.022603 8.385466 7.164237 9.811084 1.786770 1.771364 0.000000 11.182519 11.178862 4.872901 4.345709 4.849079 3.274788 1.003264 10.560802 4.104378 2.690360 6.305470 3.011383 2.079556 7.112233 7.108672 4.442921 8.485025 8.480387 9.087418 5.712076 2.713859 6.832600 6.809151 9.216471 9.210318 6.558456 6.087605 5.799720 0.000000 11.655476 11.954122 5.630963 5.487613 4.774090 2.539276 1.010465 11.194403 4.506945 3.363706 7.011482 4.250395 2.074842 7.527671 8.043897 3.908372 8.917548 9.354603 9.739069 4.846589 4.259557 7.003812 7.943718 9.483468 10.203213 5.825050 5.152450 4.690969 1.727484 0.000000 0.8752756 0.1573731 0.1335013 -14.04700 -14.01527 -14.01107 -10.01909 -9.99994 -9.99095 -9.98352 -9.96372 -9.96021 -9.94209 -9.93379 -9.93307 -9.92901 -9.92562 -9.89764 -1.16619 -0.99892 -0.99530 -0.92636 -0.88106 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144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 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 1.13259 0.85894 0.98153 0.90533 1.34978 0.95377 1.04779 0.41800 0.18541 0.35636 1.13259 0.85894 0.98144 0.90559 1.19254 1.11094 1.04794 0.32544 0.27837 0.35660 1.15924 0.83092 0.83014 0.75785 0.98998 0.92378 1.14315 0.15739 0.07975 0.40781 1.15997 0.83010 0.90576 0.80062 1.03496 0.91373 0.89866 0.07031 0.08815 0.29142 1.15970 0.83033 0.87997 0.75470 1.06608 0.97897 0.90045 0.17048 0.03105 0.31007 1.15971 0.83038 0.88205 0.74011 1.09661 0.94361 0.90022 0.23340 -0.00983 0.31265 1.15904 0.83133 0.82133 0.73265 0.97361 0.99398 1.19669 0.20261 0.17765 0.52718 1.15949 0.83052 0.90081 0.55901 1.03155 0.97022 0.98388 0.18285 0.05379 0.29510 1.17431 0.81401 0.76629 0.28587 0.85566 0.89573 0.82532 0.06236 -0.01852 0.19690 1.17418 0.81401 0.74474 0.44234 0.90743 0.90057 0.86253 -0.04670 -0.06355 0.26600 1.17438 0.81401 0.77049 0.30991 0.80700 0.96347 0.80736 -0.08145 -0.19742 0.19827 1.17430 0.81411 0.76037 0.53975 0.86547 0.94973 0.80656 0.12501 0.14816 0.22762 1.17443 0.81403 0.77749 0.24585 0.88827 0.88720 0.76662 0.06456 0.03408 0.17302 1.17431 0.81403 0.75050 0.56625 0.95014 0.92947 0.76425 0.04494 0.10125 0.22764 1.17432 0.81404 0.74965 0.56193 0.91539 0.95380 0.76934 0.03486 0.17868 0.22717 1.17451 0.81411 0.78583 0.32875 0.84223 0.93423 0.73903 0.18511 -0.07243 0.20891 1.17436 0.81400 0.75292 0.57529 0.92633 0.95737 0.74093 0.08888 0.13912 0.21627 1.17436 0.81402 0.75366 0.56300 0.95037 0.93184 0.74299 0.11869 0.08802 0.21730 1.17435 0.81396 0.76759 0.35743 0.79026 0.95086 0.85244 -0.04867 -0.25000 0.22809 1.17416 0.81430 0.72731 0.70458 0.95172 0.86684 0.93211 0.22301 0.14928 0.21835 0.51609 0.21842 0.50136 0.17501 0.50730 0.19861 0.50580 0.21076 0.50589 0.20893 0.50677 0.24902 0.50546 0.25009 0.50582 0.24920 0.49954 0.17575 0.48885 0.17165 8.8409 2.2760 -0.1219 9.1300 -124.6400 -105.8567 -116.7614 7.2503 -0.4143 -0.1164 -8.8873 9.8960 -1.0087 7.2503 -0.4143 -0.1164 401.2627 4.8538 5.1752 39.3883 101.3799 -0.9721 -14.6283 -2.8894 0.9493 -1.1260 -8451.8574 -1516.9159 -124.7337 358.5038 2.5836 77.9914 16.1708 5.3067 22.4947 -1474.0710 -1336.4921 -302.7389 0.2335 -0.7780 23.2092 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 0 260.1673999999998 AuxInfo=1/0/N:20,14,15,17,18,12,16,11,19,10,13,9,7,4,6,5,3,8,1,2/E:(2,3)(4,5)(19,20)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.2,15.2,16.2,19.1,20.1/rA:30O1O1NN2N2N2NNC3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHH/rB:;;s3;;;;s1s2;s3s5;s9;s3;s4s10;s6s7s10;s11;s11;s5s6;s14;s15;s8s17s18;s16;s12;s14;s15;s17;s18;s20;s20;s20;s7;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.282205 0.000000 6.413033 6.405465 0.000000 7.377822 6.973800 1.415451 0.000000 7.081331 7.809097 2.486395 3.644540 0.000000 9.525969 10.150401 4.113609 4.646041 2.446468 0.000000 10.942646 11.136407 4.732030 4.540893 4.219804 2.335769 0.000000 1.293323 1.293562 5.697857 6.489189 6.792531 9.192800 10.374163 0.000000 7.229345 7.548599 1.400848 2.318151 1.364675 2.731306 3.713457 6.699741 0.000000 8.554733 8.669304 2.264404 2.304359 2.485978 2.422480 2.467638 7.928114 1.429402 0.000000 5.014956 5.014365 1.423852 2.444687 3.164050 5.257881 6.129925 4.274106 2.563626 3.667943 0.000000 8.561048 8.294696 2.207229 1.351369 3.607966 3.838147 3.270971 7.746916 2.280957 1.434847 3.548761 0.000000 9.632842 9.945940 3.592996 3.727636 2.850634 1.368587 1.371424 9.121124 2.422023 1.432218 4.934278 2.683683 0.000000 4.182959 4.809778 2.468459 3.750265 3.014778 5.416596 6.765394 3.780270 3.053284 4.416950 1.421263 4.671695 5.449891 0.000000 4.806788 4.179405 2.450296 2.794482 4.564897 6.532639 7.102784 3.777064 3.801465 4.655832 1.420951 4.122540 6.031207 2.470115 0.000000 8.347855 9.168478 3.643792 4.561775 1.369900 1.374521 3.598231 8.128509 2.289087 2.749562 4.504634 4.137225 2.365846 4.363171 5.884176 0.000000 2.778628 3.652851 3.745500 4.884946 4.348725 6.780799 8.168914 2.493577 4.455810 5.803508 2.440420 5.944323 6.854481 1.404763 2.837144 5.660229 0.000000 3.653022 2.776689 3.734266 4.197639 5.535857 7.700009 8.449491 2.493251 4.997723 5.986907 2.442187 5.523783 7.324119 2.842010 1.403228 6.899274 2.466283 0.000000 2.378097 2.378060 4.220450 5.048611 5.432958 7.792208 8.903802 1.477421 5.244993 6.453405 2.796685 6.284230 7.662922 2.432337 2.429340 6.790711 1.412300 1.413541 0.000000 8.663010 9.810722 4.938309 5.991363 2.461531 2.448459 4.780973 8.664105 3.677676 4.255758 5.552391 5.641001 3.717786 5.061948 6.971278 1.506776 6.174771 7.814589 7.459243 0.000000 9.474698 9.028398 3.235691 2.101311 4.650147 4.518359 3.360876 8.587421 3.351532 2.292018 4.499714 1.089198 3.213998 5.702286 4.859329 5.039626 6.929441 6.254990 7.149903 6.544317 0.000000 4.856575 5.787264 2.690388 4.098114 2.236194 4.681770 6.316004 4.671896 2.730146 4.159533 2.175900 4.746345 4.954017 1.092417 3.452487 3.496299 2.181324 3.934179 3.432951 4.026770 5.827664 0.000000 5.784031 4.853351 2.656560 2.403641 5.060878 6.730682 6.932349 4.668736 4.053786 4.590285 2.172161 3.742613 6.018409 3.449881 1.091374 6.290383 3.928219 2.178732 3.429725 7.519400 4.275552 4.339249 0.000000 2.434716 3.976371 4.644922 5.873519 4.768944 7.209372 8.817912 2.692133 5.145770 6.549975 3.441879 6.851008 7.467369 2.181500 3.929746 5.975499 1.092965 3.446686 2.168874 6.228834 7.871947 2.537499 5.020964 0.000000 3.975365 2.431786 4.629125 4.851235 6.584541 8.680970 9.270914 2.691159 5.956457 6.833954 3.444113 6.202191 8.213480 3.934476 2.182274 7.940010 3.446416 1.092847 2.169951 8.893572 6.808134 5.026777 2.538355 4.332136 0.000000 7.817491 9.137141 4.953448 6.173441 2.530601 3.371116 5.694340 7.938530 3.886470 4.772091 5.284299 6.059113 4.514394 4.536944 6.694755 2.152429 5.485049 7.368010 6.837654 1.099734 7.047219 3.449953 7.379018 5.390880 8.460176 0.000000 9.323101 10.495496 5.592870 6.577243 3.192980 2.744088 4.946505 9.347457 4.313109 4.741449 6.250103 6.137378 4.040749 5.781449 7.655419 2.154346 6.875440 8.509512 8.157233 1.104624 6.980445 4.758709 8.175667 6.903051 9.581979 1.800670 0.000000 9.341123 10.510591 5.599418 6.581069 3.199783 2.736447 4.937974 9.363578 4.317681 4.740976 6.260305 6.137748 4.035370 5.795892 7.664798 2.154340 6.891736 8.521290 8.171988 1.104504 6.979058 4.774723 8.182526 6.921597 9.593167 1.801123 1.773761 0.000000 11.264701 11.255653 4.895367 4.403541 4.871878 3.277190 1.016108 10.593217 4.117288 2.718970 6.319170 3.056710 2.096410 7.135881 7.123961 4.450535 8.521125 8.510586 9.115812 5.722733 2.819040 6.825245 6.799238 9.260909 9.244092 6.586398 5.914161 5.906766 0.000000 11.673222 11.992861 5.611904 5.528084 4.743160 2.488174 1.019007 11.176345 4.476915 3.367202 6.978663 4.280406 2.055251 7.491812 8.022998 3.859145 8.894839 9.345344 9.717755 4.786308 4.368353 6.934533 7.906104 9.466670 10.200798 5.800768 4.815781 4.804278 1.762939 0.000000 0.8675039 0.1569194 0.1329938 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= 212 212 212 212 212 MxSgAt= 30 MxSgA2= 30. 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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= 9870 NPrTT= 51810 LenC2= 8379 LenP2D= 27465. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 220 RedAO= T EigKep= 4.38D-04 NBF= 220 NBsUse= 220 1.00D-06 EigRej= -1.00D+00 NBFU= 220 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= 212 212 212 212 212 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 0 1 -940.561035433458 -940.706139851229 -0.145104417771 -940.914464436342 -0.208324585114 -940.918019096322 -0.003554659980 -940.960981945406 -0.042962849084 -940.966861008347 -0.005879062941 -940.968011619718 -0.001150611371 -940.968499646609 -0.000488026892 -940.968521077431 -0.000021430821 -940.968526616805 -0.000005539375 -940.968458625146 0.000067991660 -940.968458672969 -0.000000047824 -940.968458786567 -0.000000113598 -940.968458853778 -0.000000067212 -940.968458874570 -0.000000020792 -940.968458878151 -0.000000003581 -940.968458878360 -0.000000000209 -940.968458878409 -0.000000000048 -940.968458878395 0.000000000013 -940.968458878 19 9.374173462078e+02 -5.036032174848e+03 1.737153357668e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=301063475. IVT= 166450 IEndB= 166450 NGot= 402653184 MDV= 106986530 LenX= 106986530 LenY= 106937689 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= 24310 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 3.47829466e+00 8.95439009e-01 -4.79659004e-02 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 8 8 7 7 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 -0.023281090 -0.093968343 0.002154210 -0.060821607 0.075610360 -0.001481952 0.009396048 -0.014164473 0.000382059 -0.014009624 0.021621696 -0.000583364 -0.005593339 0.001156439 0.000041531 0.000977544 0.005950973 -0.000259905 -0.004008697 -0.004231009 0.000250634 0.068129545 0.014896954 -0.000545309 0.008834586 0.000220557 -0.000511475 -0.012578141 0.000758240 0.000172421 0.013491915 0.006719506 -0.000172703 0.006119933 -0.019593025 0.000683997 0.005251452 -0.012903269 -0.000233013 0.010425614 -0.010970571 0.000175596 0.009086168 0.009979407 -0.000244132 -0.002181132 0.013929272 0.001970209 -0.010459769 -0.009445823 0.000243274 -0.014212452 0.004473206 -0.000052721 0.010248708 0.002363679 -0.000094243 0.001030535 -0.014201902 0.002758295 -0.002729159 0.008521709 -0.000239694 0.000565719 0.005479358 -0.000095271 0.002064174 -0.003035472 0.000049218 -0.000062707 0.002606267 -0.000069386 0.000983838 -0.002299328 0.000049897 -0.001321857 0.003114936 -0.000982617 0.000660769 -0.000190080 -0.002427818 0.001189081 0.002622300 -0.000757251 -0.001015244 0.012490296 -0.000334932 0.003819188 -0.007511859 0.000154444 0.093968343 0.017494132 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -940.984271388963 -940.984276793627 -0.000005404664 -940.984276732748 0.000000060879 -940.984276808941 -0.000000076193 -940.984276810335 -0.000000001394 -940.984276813225 -0.000000002890 -940.984276813943 -0.000000000718 -940.984276813985 -0.000000000041 -940.984276813966 0.000000000018 -940.984276814 9 9.368379775127e+02 -5.023420260420e+03 1.731271153708e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=301063475. IVT= 166450 IEndB= 166450 NGot= 402653184 MDV= 106986530 LenX= 106986530 LenY= 106937689 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= 24310 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.791964 -18.791953 -14.203251 -14.108919 -14.057756 -14.051068 -14.019288 -14.013500 -10.022543 -10.002101 -9.994264 -9.985262 -9.970703 -9.963799 -9.946527 -9.936996 -9.936425 -9.931203 -9.928108 -9.900376 -1.100577 -0.997477 -0.944965 -0.931383 -0.884047 -0.834541 -0.818531 -0.795422 -0.754478 -0.728960 -0.707222 -0.680206 -0.657844 -0.624291 -0.598642 -0.581440 -0.568410 -0.543271 -0.536632 -0.519884 -0.488554 -0.485883 -0.472557 -0.460904 -0.448712 -0.447371 -0.447086 -0.423084 -0.415420 -0.409170 -0.405492 -0.398328 -0.385122 -0.375712 -0.374056 -0.355506 -0.350850 -0.331942 -0.326504 -0.293782 -0.278965 -0.266535 -0.262320 -0.259817 -0.252688 -0.249571 -0.237056 -0.230582 -0.224113 -0.219582 -0.132513 -0.092431 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2.530163 2.824294 2.801590 2.831501 2.907026 2.949464 2.720020 2.824938 2.729721 2.764360 3.053382 3.244673 3.817337 3.062200 3.712491 3.555087 4.065680 3.688770 4.099176 4.606353 5.358907 57.409720 57.410150 57.408595 57.410427 57.406860 57.407406 57.401215 57.393049 57.386347 57.394453 57.397140 57.383899 80.067392 80.071145 80.083398 80.055785 80.072770 80.068750 105.851910 105.838394 9.368379775127D+02 PT3915.200S 2017-11-27T17:05:23.000+01:00 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 O O N N N N N N C C C C C C C C C C C C H H H H H H H H H H -0.189502 -0.190398 -0.280003 0.006314 -0.081806 -0.088908 -0.616064 0.032793 0.142060 -0.001554 0.433985 -0.411096 0.174452 -0.322778 -0.379178 0.059710 -0.385473 -0.354249 0.363697 -0.761671 0.265486 0.323626 0.294089 0.283441 0.285182 0.244209 0.244452 0.244980 0.324711 0.339492 0.00000 -14.05107 -14.01929 -14.01350 -10.02254 -10.00210 -9.99426 -9.98526 -9.97070 -9.96380 -9.94653 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6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 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 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 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 1.13276 0.85883 0.99080 0.92921 1.33955 0.90415 1.04282 0.43781 0.20345 0.37443 1.13276 0.85883 0.99071 0.92956 1.16949 1.07390 1.04307 0.34647 0.29520 0.37478 1.15924 0.83091 0.83050 0.75778 0.99338 0.92513 1.13925 0.15154 0.08722 0.40819 1.16008 0.82999 0.91371 0.81915 1.02716 0.88749 0.90085 0.07642 0.08824 0.29717 1.15971 0.83030 0.88242 0.75563 1.06676 0.97472 0.90199 0.17727 0.02546 0.31164 1.15968 0.83040 0.88053 0.73685 1.09513 0.95001 0.90550 0.22954 -0.01749 0.31198 1.15906 0.83132 0.82100 0.74101 0.96982 0.99057 1.19334 0.20350 0.18503 0.52404 1.15966 0.83046 0.89429 0.64802 1.00313 0.94377 0.96132 0.17113 0.05438 0.31465 1.17429 0.81400 0.76722 0.27564 0.86243 0.89792 0.82768 0.06360 -0.02996 0.19526 1.17417 0.81400 0.74476 0.43653 0.90723 0.89963 0.86690 -0.04526 -0.07433 0.26260 1.17439 0.81403 0.76968 0.32467 0.81021 0.96046 0.80125 -0.08145 -0.19000 0.20012 1.17433 0.81409 0.76125 0.55068 0.86123 0.95138 0.79936 0.11573 0.15507 0.22829 1.17443 0.81402 0.77833 0.24298 0.88694 0.89045 0.76502 0.06311 0.03330 0.17326 1.17433 0.81404 0.75122 0.57370 0.94739 0.92463 0.75964 0.04656 0.09975 0.23090 1.17434 0.81404 0.75013 0.57063 0.91066 0.95233 0.76529 0.03095 0.17754 0.23002 1.17452 0.81410 0.78545 0.33778 0.84343 0.93231 0.73467 0.19123 -0.06822 0.20784 1.17438 0.81401 0.75388 0.58049 0.92063 0.95612 0.73761 0.09145 0.13433 0.21699 1.17438 0.81403 0.75437 0.57011 0.94723 0.92820 0.73918 0.12237 0.08524 0.21790 1.17438 0.81400 0.76763 0.36352 0.77990 0.94916 0.84985 -0.08050 -0.24483 0.22683 1.17418 0.81430 0.72772 0.70683 0.95175 0.85832 0.93125 0.22203 0.14808 0.21337 0.51229 0.22164 0.50324 0.16886 0.50838 0.19446 0.50644 0.20779 0.50652 0.20573 0.50817 0.24847 0.50484 0.25294 0.50488 0.25292 0.49209 0.17888 0.48461 0.17448 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 O O N N N N N N C C C C C C C C C C C C H H H H H H H H H H -0.213802 -0.214766 -0.283134 -0.000250 -0.085901 -0.082147 -0.618708 0.019195 0.151919 0.013757 0.416642 -0.411424 0.178152 -0.322167 -0.375925 0.046881 -0.379889 -0.353005 0.400048 -0.747833 0.266076 0.327897 0.297158 0.285771 0.287749 0.243360 0.242213 0.242192 0.329030 0.340912 0.00000 3.84342156e+00 9.28739716e-01 -4.84971378e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 9.7690 2.3606 -0.1233 10.0509 -127.5286 -105.9650 -117.1097 6.6107 -0.3213 -0.3520 -10.6608 10.9028 -0.2419 6.6107 -0.3213 -0.3520 433.9450 7.9455 5.9473 40.7762 100.3574 -3.3613 -11.8637 -2.7980 1.0823 -2.1130 -8624.5542 -1532.2690 -125.3311 322.3859 11.0337 81.5810 14.5095 23.0051 19.2405 -1483.7758 -1344.4560 -305.5380 -0.7091 5.0789 19.2626 0 -940.9842768 5.299E-9 1.49E-5 -7.9260635,8.1059409,-0.1798774,4.9148684,-0.2388605,-0.2616748 C01 [X(C12H10N6O2)] 3.8434216 0.9287397 -0.0484971 @ 0.000001572 -0.000019470 -0.000001881 -0.000002650 -0.000000869 -0.000002223 0.000014378 0.000004915 0.000010589 0.000003347 -0.000020133 -0.000010429 -0.000036375 0.000026294 -0.000001129 -0.000017404 -0.000005682 0.000000433 -0.000004878 -0.000010476 -0.000004014 0.000021215 0.000005152 0.000002295 -0.000022583 -0.000033895 -0.000008094 0.000011032 0.000007445 0.000000832 -0.000009504 -0.000010796 0.000004358 0.000019583 0.000003690 0.000003274 -0.000004568 0.000034245 0.000009272 0.000016666 -0.000004706 -0.000000063 -0.000016471 0.000013092 -0.000001184 0.000062157 0.000007048 -0.000006207 0.000027799 -0.000000877 -0.000001449 0.000026600 0.000001041 -0.000000886 -0.000061870 -0.000018072 -0.000000641 0.000011485 0.000018150 0.000006337 -0.000001353 0.000009017 0.000001818 -0.000000511 -0.000001038 -0.000000136 -0.000006572 -0.000010166 0.000000258 -0.000002160 -0.000005724 -0.000000704 -0.000008199 -0.000005295 -0.000000469 -0.000004397 -0.000010856 -0.000000561 -0.000008014 0.000002104 -0.000007248 -0.000008412 0.000003990 0.000003908 -0.000003185 0.000017584 0.000002942 0.000003273 0.000004289 0.000001004 260.1673999999998 AuxInfo=1/0/N:20,14,15,17,18,12,16,11,19,10,13,9,7,4,6,5,3,8,1,2/E:(2,3)(4,5)(19,20)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.2,15.2,16.2,19.1,20.1/rA:30O1O1NN2N2N2NNC3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHH/rB:;;s3;;;;s1s2;s3s5;s9;s3;s4s10;s6s7s10;s11;s11;s5s6;s14;s15;s8s17s18;s16;s12;s14;s15;s17;s18;s20;s20;s20;s7;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2070 CBGUSER 000219849 EM64L-G09RevD.01 27-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 84 C1[X(C12H10N6O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 260.1673999999998 0 1 AuxInfo=1/0/N:20,14,15,17,18,12,16,11,19,10,13,9,7,4,6,5,3,8,1,2/E:(2,3)(4,5)(19,20)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.2,15.2,16.2,19.1,20.1/rA:30O1O1NN2N2N2NNC3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHH/rB:;;s3;;;;s1s2;s3s5;s9;s3;s4s10;s6s7s10;s11;s11;s5s6;s14;s15;s8s17s18;s16;s12;s14;s15;s17;s18;s20;s20;s20;s7;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-28449.inp" -scrdir="/scratch/" chk=000219849-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000219849 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 16 16 14 14 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 2 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 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 (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| 0.000077 0.000020 0.027259 0.005391 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.740980e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1414.3268427881 220 520 220 70 70 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 30 30 30 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 0 260.1673999999998 AuxInfo=1/0/N:20,14,15,17,18,12,16,11,19,10,13,9,7,4,6,5,3,8,1,2/E:(2,3)(4,5)(19,20)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.2,15.2,16.2,19.1,20.1/rA:30O1O1NN2N2N2NNC3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHH/rB:;;s3;;;;s1s2;s3s5;s9;s3;s4s10;s6s7s10;s11;s11;s5s6;s14;s15;s8s17s18;s16;s12;s14;s15;s17;s18;s20;s20;s20;s7;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.282204 0.000000 6.413034 6.405464 0.000000 7.377822 6.973800 1.415452 0.000000 7.081332 7.809097 2.486396 3.644540 0.000000 9.525969 10.150400 4.113609 4.646041 2.446467 0.000000 10.942646 11.136407 4.732030 4.540893 4.219804 2.335769 0.000000 1.293323 1.293562 5.697857 6.489189 6.792531 9.192799 10.374162 0.000000 7.229345 7.548598 1.400848 2.318151 1.364675 2.731306 3.713457 6.699740 0.000000 8.554733 8.669304 2.264404 2.304359 2.485978 2.422480 2.467638 7.928113 1.429402 0.000000 5.014957 5.014365 1.423851 2.444687 3.164050 5.257881 6.129924 4.274106 2.563626 3.667942 0.000000 8.561049 8.294696 2.207229 1.351368 3.607966 3.838148 3.270971 7.746916 2.280957 1.434848 3.548761 0.000000 9.632842 9.945939 3.592996 3.727636 2.850633 1.368588 1.371424 9.121123 2.422023 1.432218 4.934278 2.683683 0.000000 4.182960 4.809778 2.468459 3.750265 3.014778 5.416596 6.765394 3.780269 3.053284 4.416949 1.421263 4.671695 5.449890 0.000000 4.806788 4.179405 2.450296 2.794482 4.564897 6.532639 7.102784 3.777063 3.801465 4.655832 1.420951 4.122540 6.031206 2.470114 0.000000 8.347856 9.168478 3.643793 4.561775 1.369900 1.374521 3.598231 8.128509 2.289088 2.749563 4.504634 4.137226 2.365846 4.363171 5.884176 0.000000 2.778628 3.652851 3.745500 4.884946 4.348725 6.780799 8.168914 2.493576 4.455810 5.803508 2.440420 5.944324 6.854481 1.404764 2.837144 5.660230 0.000000 3.653022 2.776688 3.734266 4.197640 5.535858 7.700009 8.449491 2.493250 4.997723 5.986907 2.442188 5.523783 7.324119 2.842010 1.403228 6.899274 2.466283 0.000000 2.378097 2.378060 4.220450 5.048612 5.432959 7.792208 8.903802 1.477420 5.244993 6.453405 2.796686 6.284231 7.662921 2.432338 2.429340 6.790711 1.412300 1.413541 0.000000 8.663011 9.810723 4.938309 5.991363 2.461531 2.448459 4.780972 8.664104 3.677677 4.255758 5.552391 5.641001 3.717786 5.061948 6.971279 1.506776 6.174771 7.814590 7.459243 0.000000 9.474699 9.028398 3.235691 2.101311 4.650148 4.518359 3.360876 8.587421 3.351532 2.292019 4.499714 1.089198 3.213998 5.702286 4.859330 5.039626 6.929441 6.254991 7.149903 6.544317 0.000000 4.856575 5.787264 2.690388 4.098114 2.236195 4.681770 6.316004 4.671895 2.730145 4.159532 2.175899 4.746345 4.954017 1.092417 3.452487 3.496299 2.181324 3.934179 3.432951 4.026771 5.827664 0.000000 5.784031 4.853351 2.656559 2.403641 5.060878 6.730681 6.932349 4.668736 4.053786 4.590285 2.172161 3.742613 6.018408 3.449881 1.091374 6.290384 3.928220 2.178732 3.429726 7.519400 4.275552 4.339248 0.000000 2.434717 3.976371 4.644922 5.873520 4.768944 7.209372 8.817912 2.692133 5.145770 6.549975 3.441879 6.851009 7.467369 2.181501 3.929746 5.975499 1.092965 3.446686 2.168874 6.228835 7.871948 2.537499 5.020964 0.000000 3.975365 2.431786 4.629124 4.851235 6.584541 8.680970 9.270913 2.691159 5.956457 6.833953 3.444114 6.202190 8.213479 3.934476 2.182273 7.940010 3.446416 1.092847 2.169952 8.893573 6.808134 5.026777 2.538355 4.332136 0.000000 7.817492 9.137141 4.953449 6.173441 2.530601 3.371115 5.694340 7.938531 3.886470 4.772091 5.284299 6.059114 4.514394 4.536945 6.694756 2.152429 5.485050 7.368011 6.837655 1.099734 7.047220 3.449954 7.379018 5.390881 8.460176 0.000000 9.323101 10.495496 5.592870 6.577244 3.192980 2.744087 4.946504 9.347456 4.313109 4.741449 6.250102 6.137378 4.040749 5.781449 7.655419 2.154345 6.875440 8.509513 8.157234 1.104624 6.980445 4.758709 8.175667 6.903052 9.581979 1.800670 0.000000 9.341123 10.510591 5.599418 6.581070 3.199783 2.736447 4.937974 9.363578 4.317682 4.740976 6.260305 6.137749 4.035370 5.795892 7.664798 2.154340 6.891736 8.521290 8.171988 1.104504 6.979058 4.774724 8.182526 6.921596 9.593166 1.801123 1.773762 0.000000 11.264702 11.255654 4.895367 4.403541 4.871878 3.277190 1.016109 10.593217 4.117289 2.718971 6.319170 3.056710 2.096411 7.135882 7.123961 4.450536 8.521126 8.510587 9.115813 5.722733 2.819040 6.825246 6.799238 9.260910 9.244092 6.586399 5.914161 5.906767 0.000000 11.673222 11.992861 5.611904 5.528084 4.743160 2.488174 1.019007 11.176345 4.476915 3.367202 6.978663 4.280407 2.055252 7.491812 8.022999 3.859145 8.894839 9.345344 9.717756 4.786308 4.368354 6.934533 7.906104 9.466670 10.200798 5.800768 4.815780 4.804278 1.762939 0.000000 C12H10N6O2 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 0 260.1673999999998 AuxInfo=1/0/N:20,14,15,17,18,12,16,11,19,10,13,9,7,4,6,5,3,8,1,2/E:(2,3)(4,5)(19,20)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.2,15.2,16.2,19.1,20.1/rA:30O1O1NN2N2N2NNC3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHH/rB:;;s3;;;;s1s2;s3s5;s9;s3;s4s10;s6s7s10;s11;s11;s5s6;s14;s15;s8s17s18;s16;s12;s14;s15;s17;s18;s20;s20;s20;s7;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.8675038 0.1569194 0.1329938 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= 9870 NPrTT= 51810 LenC2= 8379 LenP2D= 27465. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 220 RedAO= T EigKep= 4.38D-04 NBF= 220 NBsUse= 220 1.00D-06 EigRej= -1.00D+00 NBFU= 220 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= 212 212 212 212 212 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 0 1 -940.562779348506 -940.708621087220 -0.145841738714 -940.925095551455 -0.216474464235 -940.937870813652 -0.012775262197 -940.971661892381 -0.033791078728 -940.976142616229 -0.004480723848 -940.982603042134 -0.006460425905 -940.984290417593 -0.001687375459 -940.984333651866 -0.000043234273 -940.984339478069 -0.000005826203 -940.984295632877 0.000043845192 -940.984295495630 0.000000137247 -940.984295824241 -0.000000328611 -940.984295743011 0.000000081230 -940.984295915069 -0.000000172058 -940.984295938916 -0.000000023847 -940.984295939184 -0.000000000267 -940.984295939231 -0.000000000047 -940.984295939202 0.000000000029 -940.984295939 19 9.368378740532e+02 -5.023419980826e+03 1.731270968046e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=301063835. IVT= 166810 IEndB= 166810 NGot= 402653184 MDV= 106986170 LenX= 106986170 LenY= 106937329 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= 24310 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= 30. Will process 31 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111 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= 402652660 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=300906120. 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= 24310 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 93 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 90 vectors produced by pass 0 Test12= 1.13D-14 1.08D-09 XBig12= 1.18D+03 2.23D+01. AX will form 90 AO Fock derivatives at one time. 90 vectors produced by pass 1 Test12= 1.13D-14 1.08D-09 XBig12= 6.28D+02 6.96D+00. 90 vectors produced by pass 2 Test12= 1.13D-14 1.08D-09 XBig12= 1.89D+00 1.46D-01. 90 vectors produced by pass 3 Test12= 1.13D-14 1.08D-09 XBig12= 1.59D-03 4.49D-03. 82 vectors produced by pass 4 Test12= 1.13D-14 1.08D-09 XBig12= 3.87D-07 5.56D-05. 26 vectors produced by pass 5 Test12= 1.13D-14 1.08D-09 XBig12= 4.18D-11 1.10D-06. 2 vectors produced by pass 6 Test12= 1.13D-14 1.08D-09 XBig12= 7.06D-15 9.43D-09. InvSVY: IOpt=1 It= 1 EMax= 4.62D-14 Solved reduced A of dimension 470 with 93 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 208.87 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 350.093 -6.628 204.064 0.065 0.089 72.467 677.512 -9.250 498.169 0.209 0.407 111.560 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1949.100S 2017-11-27T17:13:39.000+01:00 -18.79197 -18.79195 -14.20325 -14.10892 -14.05776 -14.05107 -14.01929 -14.01350 -10.02254 -10.00210 -9.99426 -9.98527 -9.97071 -9.96380 -9.94653 -9.93700 -9.93643 -9.93121 -9.92811 -9.90038 -1.10058 -0.99748 -0.94497 -0.93138 -0.88405 -0.83454 -0.81853 -0.79542 -0.75448 -0.72896 -0.70722 -0.68021 -0.65785 -0.62429 -0.59864 -0.58144 -0.56841 -0.54327 -0.53663 -0.51989 -0.48856 -0.48588 -0.47256 -0.46090 -0.44871 -0.44737 -0.44709 -0.42309 -0.41542 -0.40917 -0.40549 -0.39833 -0.38512 -0.37571 -0.37406 -0.35551 -0.35085 -0.33194 -0.32650 -0.29378 -0.27897 -0.26654 -0.26232 -0.25982 -0.25269 -0.24957 -0.23706 -0.23058 -0.22411 -0.21958 -0.13251 -0.09243 -0.06758 -0.06265 -0.03873 -0.01116 0.02494 0.06199 0.06710 0.07712 0.08224 0.08923 0.09012 0.10391 0.10893 0.12718 0.12784 0.13597 0.14121 0.14586 0.15859 0.16003 0.16813 0.17690 0.17960 0.18662 0.19267 0.19791 0.21918 0.22150 0.22691 0.23040 0.24390 0.24958 0.25368 0.25424 0.25807 0.26707 0.27232 0.28978 0.29553 0.30043 0.30523 0.31449 0.31718 0.32851 0.33029 0.33646 0.34738 0.35205 0.35960 0.36686 0.36699 0.37842 0.38597 0.38801 0.38832 0.39745 0.39979 0.40740 0.40888 0.42856 0.44827 0.45203 0.45933 0.46330 0.47198 0.47482 0.50751 0.52209 0.52804 0.53309 0.54177 0.55046 0.55804 0.56992 0.58294 0.59399 0.59796 0.60642 0.61780 0.63909 0.65168 0.66857 0.67474 0.68336 0.69712 0.70694 0.71524 0.72277 0.73769 0.74485 0.77000 0.80944 0.82676 0.84163 0.86124 0.86687 0.88633 0.89746 0.91031 0.91635 0.93503 0.95080 0.95606 0.97555 1.00593 1.03937 1.05085 1.05809 1.06174 1.08618 1.09707 1.11171 1.14234 1.16144 1.18352 1.23947 1.24864 1.30579 1.31566 1.36017 1.39245 1.40769 1.46103 1.46191 1.49333 1.54134 1.55233 1.75685 22.25991 22.33808 22.44767 22.53692 22.55263 22.56166 22.56394 22.60045 22.62632 22.69558 22.70671 22.75275 31.35119 31.43522 31.44819 31.48423 31.52229 31.54870 41.45643 41.56462 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 O O N N N N N N C C C C C C C C C C C C H H H H H H H H H H -0.213796 -0.214765 -0.283072 -0.000242 -0.085904 -0.082154 -0.618707 0.019193 0.151853 0.013774 0.416572 -0.411437 0.178163 -0.322187 -0.375905 0.046899 -0.379871 -0.353035 0.400065 -0.747858 0.266078 0.327915 0.297165 0.285769 0.287763 0.243366 0.242218 0.242198 0.329031 0.340912 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 O O N N N N N N C C C C C C C C C C C C -0.213796 -0.214765 -0.283072 -0.000242 -0.085904 -0.082154 0.051236 0.019193 0.151853 0.013774 0.416572 -0.145358 0.178163 0.005727 -0.078740 0.046899 -0.094103 -0.065272 0.400065 -0.020076 0.00000 3.82406575e+00 -1.00674804e+00 2.43806193e-03 3.50092614e+02 -6.62765105e+00 2.04064272e+02 6.52397713e-02 8.88143531e-02 7.24666512e+01 -3.4642 -0.0005 -0.0002 0.0003 5.1249 6.4514 37.1878 40.1602 53.2009 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 37.1708 40.0808 53.1807 75.9686 82.4586 96.9477 145.4900 192.0099 199.1653 229.4971 229.9461 288.7602 289.8431 306.3867 366.7358 391.7883 421.0456 451.1093 469.0572 490.0851 510.2654 513.3419 558.1023 565.4372 596.8691 622.4589 631.8564 645.0172 648.1502 671.2147 678.8871 701.6664 746.9035 782.4665 790.8255 808.6520 842.5488 860.5005 887.2072 902.1773 960.3601 986.6294 1003.6023 1004.1765 1019.5769 1043.4742 1049.3116 1086.4510 1095.4846 1104.2548 1122.7248 1177.7142 1199.2257 1221.5721 1276.2285 1289.9458 1301.9354 1325.9626 1357.9299 1378.5776 1386.8712 1396.9028 1401.3448 1411.7599 1438.2097 1453.8826 1455.8433 1466.5419 1498.3511 1538.4671 1583.3232 1595.0748 1612.7516 1630.8317 2999.8171 3081.2588 3132.1754 3164.2219 3178.6479 3185.5161 3198.6337 3211.1101 3541.1899 3697.8222 6.8226 4.9800 1.0844 5.6082 6.7324 6.0450 5.0462 7.3230 4.8777 6.8781 7.5892 3.4060 4.0014 6.8566 5.0406 5.0709 3.0455 1.1860 6.4539 7.9211 3.3781 6.2662 1.2395 4.9037 4.5363 7.0951 4.5871 3.9876 8.2316 5.5051 8.9525 8.9031 4.7102 8.8491 3.6640 6.8114 1.6676 1.2675 1.5517 4.3899 2.9089 3.1613 3.0529 1.3364 1.3171 4.4053 1.6005 2.2920 3.3009 2.8397 1.4398 1.4134 1.5613 4.9420 4.8796 3.7102 1.4559 5.9861 8.1207 2.4681 4.6370 2.0834 5.7702 6.8817 3.5751 4.0252 1.0514 1.1920 3.2180 6.9866 2.9943 8.4741 4.9789 1.9208 1.0376 1.0968 1.0999 1.0920 1.0897 1.0955 1.0963 1.0974 1.0456 1.1043 0.0056 0.0047 0.0018 0.0191 0.0270 0.0335 0.0629 0.1591 0.1140 0.2134 0.2364 0.1673 0.1981 0.3792 0.3994 0.4586 0.3181 0.1422 0.8366 1.1209 0.5182 0.9729 0.2275 0.9237 0.9522 1.6197 1.0790 0.9775 2.0374 1.4613 2.4310 2.5826 1.5482 3.1921 1.3501 2.6243 0.6975 0.5530 0.7196 2.1052 1.5807 1.8131 1.8117 0.7940 0.8067 2.8261 1.0383 1.5940 2.3340 2.0401 1.0693 1.1550 1.3229 4.3450 4.6826 3.6373 1.4540 6.2009 8.8226 2.7636 5.2548 2.3953 6.6762 8.0810 4.3569 5.0130 1.3130 1.5105 4.2566 9.7430 4.4226 12.7030 7.6299 3.0099 5.5015 6.1351 6.3579 6.4418 6.4868 6.5499 6.6087 6.6672 7.7250 8.8965 0.0006 0.2900 0.5920 0.0132 0.0809 3.8589 3.3510 3.4907 3.0362 1.6550 6.3747 4.7617 3.7532 0.8556 0.4488 1.1035 0.0392 147.0432 6.6993 5.1067 0.4045 3.6386 135.4048 0.7844 1.4474 3.6111 4.0756 0.2168 14.1811 11.8538 24.3168 2.8648 1.8112 41.5006 25.6223 8.7647 15.3688 5.3754 77.1170 40.3906 38.9285 10.5416 0.8921 0.0035 0.0535 29.4350 7.0204 2.7329 35.8358 2.3131 27.8215 154.7867 16.7078 645.0521 31.5100 22.2037 8.6604 232.3478 111.7370 31.2831 232.2389 48.5418 14.5881 55.8022 65.2357 14.6300 15.7557 12.1561 223.3421 145.1806 210.7359 8.9716 384.3748 403.0573 8.4106 10.8246 10.3526 19.9367 0.5485 2.3458 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