Gaussian 09 GINC-KIMIK2065 CBGUSER 000274299 EM64L-G09RevD.01 12-Mar-2018 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 324.2973999999998 0 1 AuxInfo=1/0/N:13,14,15,16,11,12,19,20,17,18,21,22,9,10,5,6,7,8,3,4,1,2/E:(1,2,3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)(21,22)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,15.2,16.2,17.2,18.2,19.1,20.1/rA:30SSO1O1N2N2N2N2NNC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;;;;;s1s5;s2s6;;;;;s11;s12s13;s11;s12s15;s1s11;s2s12;s5s17;s6s18;s3s9s19;s4s10s20;s13;s14;s15;s16;s9;s9;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-27814.inp" -scrdir="/scratch/" chk=000274299.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 000274299 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 32 32 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 31.9720718 31.9720718 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 0 0 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 1 1 2 2 3 4 5 5 6 6 9 9 9 10 10 10 11 11 11 12 12 12 13 13 14 15 15 16 17 18 19 20 7 17 8 18 21 22 7 19 8 20 21 27 28 22 29 30 13 15 17 14 16 18 14 23 24 16 25 26 19 20 21 22 1.7654 1.7466 1.7654 1.7465 1.2215 1.2215 1.2442 1.4268 1.2442 1.4268 1.3876 1.0084 1.0102 1.3876 1.0084 1.0102 1.4074 1.4067 1.4524 1.4067 1.4073 1.4524 1.3939 1.0915 1.1004 1.3939 1.1004 1.0915 1.3774 1.3774 1.4913 1.4913 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 8 7 8 1 2 21 21 27 22 22 29 13 13 15 14 14 16 11 11 14 12 12 13 11 11 16 12 12 15 1 1 11 2 2 12 5 5 17 6 6 18 3 3 9 4 4 10 1 2 5 6 7 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 21 21 21 22 22 22 17 18 19 20 5 6 27 28 28 29 30 30 15 17 17 16 18 18 14 23 23 13 24 24 16 25 25 15 26 26 11 19 19 12 20 20 17 21 21 18 22 22 9 19 19 10 20 20 91.2857 91.2855 115.7979 115.796 111.6276 111.6276 122.5057 119.2172 116.4705 122.5054 119.2173 116.4702 119.6232 120.1163 120.2596 119.6244 120.2573 120.1174 120.1576 120.7769 119.053 120.2136 119.8416 119.9328 120.2139 119.8435 119.9306 120.157 120.7781 119.0524 119.4581 108.2729 132.269 119.4675 108.2745 132.258 113.0117 118.755 128.2154 113.0121 118.7591 128.2107 120.7696 123.1401 116.0607 120.7728 123.1387 116.0587 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 17 7 7 18 8 8 19 7 7 20 8 8 27 27 28 28 29 29 30 30 15 15 17 17 13 13 17 17 13 13 15 15 16 16 18 18 14 14 18 18 14 14 16 16 11 11 23 23 11 11 25 25 1 1 11 11 2 2 12 12 5 5 17 17 6 6 18 18 1 1 1 2 2 2 5 5 5 6 6 6 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 12 12 12 13 13 13 13 15 15 15 15 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 7 17 17 8 18 18 7 19 19 8 20 20 21 21 21 21 22 22 22 22 13 13 13 13 15 15 15 15 17 17 17 17 14 14 14 14 16 16 16 16 18 18 18 18 14 14 14 14 16 16 16 16 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 5 11 19 6 12 20 1 17 21 2 18 22 3 19 3 19 4 20 4 20 14 23 14 23 16 25 16 25 1 19 1 19 13 24 13 24 15 26 15 26 2 20 2 20 12 24 12 24 12 26 12 26 5 21 5 21 6 22 6 22 3 9 3 9 4 10 4 10 0.1714 179.5203 -0.4956 0.1631 179.5248 -0.492 0.21 -0.6206 177.9636 0.2207 -0.6288 177.9499 171.0132 -10.9042 6.8678 -175.0496 171.0174 -10.9081 6.8739 -175.0516 -0.7053 177.9931 178.9519 -2.3496 0.9057 -177.8349 -178.7511 2.5084 -42.6218 137.3985 137.0333 -42.9464 0.9066 -177.8313 -178.7545 2.5075 -0.7062 177.9953 178.9554 -2.3431 137.011 -42.9673 -42.6484 137.3732 -0.2004 178.5364 -178.9212 -0.1844 -0.1995 -178.9234 178.5399 -0.1839 0.6978 -177.7224 -179.3208 2.2589 0.6992 -177.715 -179.3207 2.2652 -140.2439 41.7237 38.0976 -139.9348 -140.1976 41.7781 38.1373 -139.8869 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 158 180 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= 12246 NPrTT= 62612 LenC2= 9968 LenP2D= 31318. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 252 RedAO= T EigKep= 6.79D-04 NBF= 252 NBsUse= 252 1.00D-06 EigRej= -1.00D+00 NBFU= 252 Using GEDIIS/GDIIS optimizer. local minimum Step number 16 out of a maximum of 158 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00069 0.00531 0.00882 0.01404 0.01427 0.01479 0.01719 0.01756 0.01826 0.01849 0.01853 0.01857 0.01858 0.01933 0.01980 0.02006 0.02039 0.02054 0.02081 0.02102 0.02108 0.02114 0.02210 0.03102 0.04289 0.04976 0.05265 0.12382 0.15341 0.15917 0.15993 0.15997 0.16001 0.16002 0.16061 0.16439 0.21335 0.22413 0.22953 0.23643 0.24080 0.24865 0.24975 0.24988 0.24993 0.24999 0.25000 0.25007 0.25246 0.26017 0.28715 0.29489 0.30450 0.31443 0.33257 0.33382 0.33599 0.33689 0.34635 0.34664 0.37653 0.38052 0.40408 0.40793 0.41311 0.42345 0.43776 0.44412 0.44643 0.45461 0.45574 0.45941 0.46249 0.46365 0.46767 0.47297 0.47746 0.49723 0.58870 0.63560 0.72786 0.82114 0.92289 0.94767 RFO step: Lambda=-2.52055844D-07. 1 2 3 0.00179755 0.00000106 0.00000000 0.00000052 0.00000024 0.00000024 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 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 3.72181 3.39024 3.72177 3.39025 2.39852 2.39851 2.41788 2.65447 2.41787 2.65448 2.60859 1.92865 1.92515 2.60857 1.92865 1.92515 2.69681 2.69218 2.78883 2.69220 2.69681 2.78886 2.65175 2.07079 2.06110 2.65174 2.06112 2.07079 2.68053 2.68060 2.84904 2.84906 1.54515 1.54519 2.10866 2.10870 1.86081 1.86078 2.10950 2.06043 2.11273 2.10949 2.06044 2.11273 2.05756 2.08665 2.13841 2.05754 2.13855 2.08652 2.12463 2.08866 2.06959 2.10092 2.08890 2.09294 2.10091 2.08888 2.09297 2.12465 2.08864 2.06958 2.05411 1.93196 2.29711 2.05393 1.93193 2.29732 1.97796 2.01319 2.29068 1.97794 2.01300 2.29088 2.13359 2.17315 1.97644 2.13353 2.17328 1.97637 0.00745 3.12121 -0.01656 0.00706 3.12130 -0.01614 0.00426 -0.01795 -3.10986 0.00451 -0.01789 -3.10963 3.11545 -0.02381 0.00798 -3.13127 3.11525 -0.02359 0.00779 -3.13104 0.00026 3.11465 3.10666 -0.06214 0.01328 -3.09696 -3.09200 0.08094 -0.52114 2.61566 2.58356 -0.56283 0.01318 -3.09708 -3.09189 0.08103 0.00037 3.11470 3.10656 -0.06229 2.58312 -0.56367 -0.52137 2.61503 -0.01365 3.09654 -3.12832 -0.01814 -0.01375 -3.12837 3.09641 -0.01821 0.02248 3.10434 -3.11457 -0.03271 0.02210 3.10375 -3.11457 -0.03293 -3.01851 0.12068 0.18378 -2.96022 -3.01853 0.12023 0.18397 -2.96045 0.00001 0.00000 0.00003 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00002 0.00001 0.00003 0.00002 0.00000 0.00005 0.00002 0.00000 0.00001 0.00003 0.00002 -0.00001 0.00000 -0.00002 0.00000 0.00000 0.00003 0.00002 0.00000 0.00000 0.00014 0.00000 0.00000 -0.00003 0.00006 0.00002 0.00006 0.00002 -0.00005 -0.00003 0.00001 0.00001 -0.00001 0.00001 0.00000 -0.00001 -0.00001 -0.00005 0.00006 0.00001 -0.00008 0.00007 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00002 0.00000 -0.00001 0.00001 -0.00001 0.00001 0.00000 -0.00004 -0.00005 0.00009 0.00013 -0.00001 -0.00012 -0.00002 -0.00004 0.00006 0.00001 0.00015 -0.00015 -0.00001 0.00008 -0.00006 0.00004 -0.00005 0.00001 -0.00001 0.00000 0.00001 0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00001 -0.00001 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00001 0.00001 0.00001 0.00000 -0.00002 0.00000 -0.00002 0.00001 0.00002 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00002 0.00003 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00003 0.00000 0.00002 0.00001 -0.00002 0.00001 -0.00002 0.00001 0.00000 -0.00001 -0.00001 0.00003 0.00011 0.00005 0.00011 0.00007 0.00007 0.00005 -0.00008 0.00005 -0.00008 0.00003 0.00004 0.00003 0.00004 0.00004 0.00003 0.00005 0.00008 0.00001 0.00006 0.00004 -0.00002 -0.00001 0.00002 0.00006 0.00000 0.00004 0.00002 0.00030 0.00023 0.00002 0.00001 0.00003 -0.00001 0.00005 0.00001 0.00001 0.00004 -0.00005 0.00001 0.00004 -0.00004 0.00001 0.00004 -0.00007 -0.00004 0.00011 -0.00005 -0.00002 0.00007 0.00004 0.00004 -0.00007 0.00002 -0.00010 0.00008 0.00003 -0.00009 0.00006 0.00002 0.00005 -0.00007 -0.00011 -0.00008 0.00019 0.00005 -0.00005 -0.00001 -0.00001 -0.00013 0.00016 0.00001 0.00005 -0.00003 -0.00003 0.00019 -0.00016 0.00002 0.00007 -0.00009 -0.00008 -0.00024 0.00004 0.00020 -0.00030 -0.00028 0.00012 -0.00009 -0.00043 -0.00007 -0.00016 -0.00063 -0.00010 0.00045 -0.00019 0.00035 0.00018 0.00023 0.00002 0.00008 -0.00028 -0.00024 -0.00036 -0.00032 0.00024 0.00035 0.00032 0.00044 0.00122 0.00086 0.00113 0.00077 0.00033 0.00044 0.00023 0.00035 -0.00037 -0.00029 -0.00028 -0.00020 0.00147 0.00145 0.00137 0.00135 0.00000 -0.00013 -0.00004 -0.00017 0.00009 0.00000 -0.00003 -0.00011 0.00001 0.00041 0.00035 0.00074 0.00031 0.00089 0.00033 0.00090 0.00041 -0.00015 0.00000 -0.00056 0.00031 0.00025 -0.00027 -0.00033 0.00012 -0.00011 0.00013 -0.00011 -0.00005 -0.00005 -0.00005 -0.00002 -0.00005 -0.00002 0.00003 -0.00001 -0.00002 0.00003 -0.00001 -0.00002 -0.00001 -0.00002 0.00002 -0.00002 -0.00001 0.00002 0.00001 -0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00004 0.00003 -0.00002 -0.00002 0.00010 0.00010 0.00017 0.00017 -0.00019 -0.00019 0.00004 0.00003 -0.00008 0.00005 0.00003 -0.00008 0.00000 -0.00002 0.00003 0.00000 0.00001 -0.00001 0.00000 -0.00002 0.00002 0.00000 -0.00002 0.00002 0.00000 -0.00002 0.00002 0.00000 -0.00002 0.00002 0.00002 -0.00005 0.00003 0.00004 -0.00005 0.00000 -0.00003 0.00011 -0.00007 -0.00003 0.00014 -0.00010 -0.00006 0.00002 0.00004 -0.00006 0.00001 0.00005 -0.00016 0.00014 0.00027 0.00005 0.00003 0.00007 0.00001 0.00021 0.00002 -0.00016 0.00023 0.00005 -0.00011 -0.00006 -0.00004 0.00002 -0.00004 -0.00013 0.00003 -0.00007 -0.00005 -0.00021 0.00013 -0.00003 0.00013 0.00015 -0.00006 -0.00004 -0.00063 -0.00080 -0.00044 -0.00061 0.00015 0.00017 -0.00007 -0.00005 -0.00007 -0.00022 0.00014 0.00000 -0.00041 -0.00045 -0.00063 -0.00067 -0.00009 -0.00011 0.00007 0.00005 -0.00007 0.00007 -0.00009 0.00006 -0.00033 -0.00010 -0.00017 0.00006 -0.00017 0.00006 -0.00013 0.00010 -0.00038 -0.00044 -0.00062 -0.00067 -0.00042 -0.00033 -0.00065 -0.00055 0.00015 0.00000 0.00018 0.00000 0.00001 0.00001 0.00000 -0.00010 0.00000 -0.00010 0.00006 0.00003 0.00001 0.00008 0.00003 0.00001 0.00004 0.00006 0.00003 0.00004 0.00003 0.00000 0.00000 0.00001 0.00006 0.00001 0.00004 0.00000 0.00034 0.00027 0.00001 -0.00001 0.00013 0.00009 0.00022 0.00018 -0.00018 -0.00015 0.00000 0.00005 -0.00004 0.00000 0.00004 -0.00004 -0.00007 -0.00007 0.00014 -0.00004 0.00000 0.00006 0.00004 0.00001 -0.00005 0.00002 -0.00012 0.00010 0.00003 -0.00011 0.00008 0.00002 0.00002 -0.00005 -0.00009 -0.00013 0.00022 0.00010 -0.00010 0.00000 -0.00004 -0.00002 0.00009 -0.00002 0.00018 -0.00012 -0.00009 0.00021 -0.00012 -0.00003 0.00008 -0.00004 -0.00024 -0.00011 0.00031 0.00025 -0.00026 -0.00021 0.00012 0.00012 -0.00041 -0.00023 0.00008 -0.00058 -0.00021 0.00039 -0.00023 0.00037 0.00014 0.00010 0.00005 0.00001 -0.00033 -0.00045 -0.00023 -0.00035 0.00037 0.00050 0.00027 0.00040 0.00058 0.00006 0.00069 0.00016 0.00047 0.00061 0.00016 0.00030 -0.00044 -0.00050 -0.00014 -0.00020 0.00106 0.00100 0.00074 0.00068 -0.00009 -0.00024 0.00002 -0.00012 0.00002 0.00007 -0.00012 -0.00006 -0.00032 0.00031 0.00018 0.00081 0.00014 0.00094 0.00020 0.00100 0.00003 -0.00059 -0.00061 -0.00123 -0.00011 -0.00007 -0.00092 -0.00088 3.72196 3.39025 3.72195 3.39025 2.39853 2.39853 2.41787 2.65438 2.41787 2.65438 2.60865 1.92868 1.92515 2.60865 1.92868 1.92515 2.69685 2.69224 2.78887 2.69224 2.69685 2.78887 2.65175 2.07079 2.06115 2.65175 2.06115 2.07079 2.68087 2.68087 2.84905 2.84905 1.54528 1.54528 2.10888 2.10888 1.86063 1.86063 2.10950 2.06048 2.11269 2.10950 2.06048 2.11269 2.05750 2.08658 2.13855 2.05750 2.13855 2.08658 2.12467 2.08867 2.06954 2.10094 2.08877 2.09305 2.10094 2.08877 2.09305 2.12467 2.08867 2.06954 2.05402 1.93183 2.29733 2.05402 1.93183 2.29732 1.97792 2.01317 2.29076 1.97792 2.01318 2.29075 2.13349 2.17336 1.97632 2.13350 2.17336 1.97632 0.00720 3.12110 -0.01624 0.00732 3.12104 -0.01635 0.00438 -0.01783 -3.11026 0.00428 -0.01782 -3.11021 3.11524 -0.02342 0.00775 -3.13090 3.11539 -0.02349 0.00784 -3.13103 -0.00007 3.11420 3.10643 -0.06249 0.01365 -3.09646 -3.09174 0.08134 -0.52055 2.61572 2.58425 -0.56267 0.01365 -3.09647 -3.09173 0.08134 -0.00007 3.11420 3.10642 -0.06249 2.58417 -0.56268 -0.52062 2.61571 -0.01374 3.09630 -3.12830 -0.01826 -0.01374 -3.12830 3.09630 -0.01827 0.02216 3.10465 -3.11440 -0.03191 0.02225 3.10469 -3.11437 -0.03193 -3.01848 0.12009 0.18317 -2.96145 -3.01864 0.12016 0.18305 -2.96133 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000151 0.000035 0.006797 0.001798 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.989821e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 1 1 2 2 3 4 5 5 6 6 9 9 9 10 10 10 11 11 11 12 12 12 13 13 14 15 15 16 17 18 19 20 7 17 8 18 21 22 7 19 8 20 21 27 28 22 29 30 13 15 17 14 16 18 14 23 24 16 25 26 19 20 21 22 1.9695 1.794 1.9695 1.794 1.2692 1.2692 1.2795 1.4047 1.2795 1.4047 1.3804 1.0206 1.0187 1.3804 1.0206 1.0187 1.4271 1.4246 1.4758 1.4247 1.4271 1.4758 1.4032 1.0958 1.0907 1.4032 1.0907 1.0958 1.4185 1.4185 1.5076 1.5077 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 7 8 7 8 1 2 21 21 27 22 22 29 13 13 15 14 14 16 11 11 14 12 12 13 11 11 16 12 12 15 1 1 11 2 2 12 5 5 17 6 6 18 3 3 9 4 4 10 1 2 5 6 7 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 21 21 21 22 22 22 17 18 19 20 5 6 27 28 28 29 30 30 15 17 17 16 18 18 14 23 23 13 24 24 16 25 25 15 26 26 11 19 19 12 20 20 17 21 21 18 22 22 9 19 19 10 20 20 88.5305 88.5329 120.8173 120.8197 106.6166 106.6151 120.8656 118.0542 121.0507 120.8652 118.0548 121.0505 117.8897 119.5561 122.5218 117.8886 122.5299 119.5488 121.7323 119.6712 118.5787 120.3739 119.6849 119.9169 120.3733 119.6841 119.9182 121.7332 119.6705 118.5784 117.6918 110.6932 131.6145 117.6812 110.6913 131.6269 113.3286 115.3472 131.2461 113.3277 115.3361 131.2575 122.2455 124.5126 113.2418 122.2424 124.52 113.2374 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-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 = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-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 17 7 7 18 8 8 19 7 7 20 8 8 27 27 28 28 29 29 30 30 15 15 17 17 13 13 17 17 13 13 15 15 16 16 18 18 14 14 18 18 14 14 16 16 11 11 23 23 11 11 25 25 1 1 11 11 2 2 12 12 5 5 17 17 6 6 18 1 1 1 2 2 2 5 5 5 6 6 6 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 12 12 12 13 13 13 13 15 15 15 15 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 7 17 17 8 18 18 7 19 19 8 20 20 21 21 21 21 22 22 22 22 13 13 13 13 15 15 15 15 17 17 17 17 14 14 14 14 16 16 16 16 18 18 18 18 14 14 14 14 16 16 16 16 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 5 11 19 6 12 20 1 17 21 2 18 22 3 19 3 19 4 20 4 20 14 23 14 23 16 25 16 25 1 19 1 19 13 24 13 24 15 26 15 26 2 20 2 20 12 24 12 24 12 26 12 26 5 21 5 21 6 22 6 22 3 9 3 9 4 10 4 0.4267 178.832 -0.9486 0.4048 178.8373 -0.9247 0.2438 -1.0286 -178.1817 0.2587 -1.0252 -178.1688 178.5019 -1.3641 0.4575 -179.4085 178.4908 -1.3514 0.4465 -179.3956 0.0151 178.4562 177.9984 -3.5605 0.7607 -177.4429 -177.1587 4.6377 -29.8589 149.8665 148.0271 -32.2475 0.7549 -177.4497 -177.1525 4.6429 0.021 178.4592 177.9929 -3.5689 148.0017 -32.2961 -29.8722 149.83 -0.782 177.4185 -179.2395 -1.0391 -0.788 -179.2426 177.4114 -1.0433 1.2883 177.8658 -178.4518 -1.8743 1.2665 177.8316 -178.4516 -1.8865 -172.9478 6.9146 10.5297 -169.6079 -172.949 6.8889 10.5408 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 324.2973999999998 AuxInfo=1/0/N:13,14,15,16,11,12,19,20,17,18,21,22,9,10,5,6,7,8,3,4,1,2/E:(1,2,3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)(21,22)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,15.2,16.2,17.2,18.2,19.1,20.1/rA:30SSO1O1N2N2N2N2NNC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;;;;;s1s5;s2s6;;;;;s11;s12s13;s11;s12s15;s1s11;s2s12;s5s17;s6s18;s3s9s19;s4s10s20;s13;s14;s15;s16;s9;s9;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.723149 0.000000 4.696958 7.050462 0.000000 7.049745 4.696831 7.588320 0.000000 2.506711 8.972279 3.560137 8.480798 0.000000 8.971937 2.506729 8.481025 3.559955 10.302526 0.000000 1.765366 9.124100 4.580179 8.476518 1.244184 10.434457 0.000000 9.123911 1.765374 8.477075 4.579962 10.434655 1.244197 10.576757 0.000000 4.892267 8.980898 2.269724 8.517468 2.925757 10.097257 4.129932 10.289501 0.000000 8.979505 4.892213 8.516058 2.269754 10.095967 2.926126 10.288075 4.130249 9.573401 0.000000 2.766813 5.331160 3.325276 5.110583 3.765982 6.560313 3.928184 6.707923 4.468628 6.685266 0.000000 5.330958 2.766886 5.110834 3.325221 6.560404 3.765930 6.707863 3.928189 6.686454 4.467931 2.808816 0.000000 3.189939 5.090932 4.621107 3.970292 4.731069 5.900300 4.649486 6.229712 5.542798 5.817937 1.407363 2.427998 0.000000 4.526005 3.951505 5.368324 2.878385 6.058063 4.526781 6.024215 4.912996 6.556289 4.643865 2.427897 1.406693 1.393899 0.000000 3.951599 4.526363 2.878496 5.368092 4.526933 6.058029 4.913161 6.024407 4.644473 6.555012 1.406689 2.427886 2.432401 2.803043 0.000000 5.090939 3.190300 3.970526 4.620943 5.900469 4.731050 6.229832 4.649679 5.818848 5.541703 2.428015 1.407339 2.803931 2.432398 1.393918 0.000000 1.746576 6.730230 3.089076 6.337133 2.338658 8.009997 2.511058 8.151465 3.675588 7.987395 1.452442 4.261114 2.478217 3.755553 2.479417 3.756653 0.000000 6.730016 1.746508 6.337427 3.089123 8.010101 2.338642 8.151400 2.511010 7.988685 3.675340 4.261121 1.452448 3.756623 2.479397 3.755563 2.478215 5.713271 0.000000 2.540919 7.697520 2.389123 7.376487 1.426775 9.010004 2.264682 9.137493 2.442894 8.854468 2.588041 5.293537 3.723577 4.943898 3.199417 4.563049 1.377376 6.727941 0.000000 7.697094 2.540885 7.376530 2.389102 9.009903 1.426750 9.137196 2.264648 8.855677 2.442873 5.293356 2.587935 4.562872 3.199298 4.943709 3.723402 6.727745 1.377375 7.736141 0.000000 4.014455 7.783468 1.221494 7.724792 2.511377 9.082459 3.619990 9.185464 1.387585 8.870200 3.278610 5.549171 4.503343 5.496971 3.353712 4.604363 2.581224 6.886239 1.491341 7.868866 0.000000 7.782621 4.014402 7.724374 1.221484 9.081941 2.511412 9.184715 3.620002 8.871139 1.387589 5.548627 3.278312 4.603907 3.353412 5.496407 4.502867 6.885651 2.581176 7.868472 1.491344 8.041812 0.000000 2.904055 6.022578 5.273697 4.201912 4.681427 6.614380 4.396713 7.046340 5.809713 6.248385 2.178135 3.410904 1.091543 2.147593 3.427691 3.895187 2.713805 4.625389 3.934847 5.257156 4.920149 5.060142 0.000000 5.174586 4.247478 6.409918 2.104081 6.881812 4.287569 6.738930 4.864891 7.452122 4.156937 3.425354 2.174923 2.164412 1.100433 3.903174 3.429830 4.640769 2.703270 5.855644 2.983362 6.470678 2.826232 2.473072 0.000000 4.247778 5.175014 2.104118 6.409677 4.287824 6.881788 4.865258 6.739186 4.157165 7.450708 2.174946 3.425333 3.429860 3.903183 1.100440 2.164412 2.703345 4.640767 2.983477 5.855435 2.826367 6.470074 4.339496 5.003081 0.000000 6.022647 2.904607 4.202156 5.273582 6.614581 4.681492 7.046529 4.397068 6.249198 5.808633 3.410912 2.178125 3.895187 3.427694 2.147602 1.091542 4.625416 2.713826 5.257321 3.934709 5.060560 4.919724 4.986306 4.339468 2.473047 0.000000 4.813335 9.726629 3.180031 8.945395 2.643603 10.784351 3.787309 11.027671 1.008360 10.134269 4.909574 7.310533 5.881745 7.010025 5.318203 6.546372 3.907507 8.656687 2.638362 9.492585 2.108549 9.411249 5.969903 7.840426 4.919633 7.072928 0.000000 5.867246 9.315718 2.513843 9.019218 3.885361 10.412468 5.108885 10.583859 1.010194 9.868232 5.201649 7.172908 6.292311 7.188865 5.165434 6.228908 4.562122 8.391170 3.369919 9.229022 2.077092 9.270049 6.642988 8.099009 4.577029 6.513107 1.716208 0.000000 9.725218 4.813305 8.943709 3.180045 10.782916 2.644187 11.026174 3.787828 10.133942 1.008352 7.309238 4.908784 6.545415 5.317563 7.008586 5.880484 8.655281 3.907185 9.491196 2.638324 9.410048 2.108543 7.072093 4.919400 7.838799 5.968600 10.759284 10.360015 0.000000 9.314172 5.867189 9.017600 2.513901 10.410984 3.885649 10.582232 5.109151 9.868058 1.010189 7.171622 5.200968 6.227946 5.164833 7.187499 6.291183 8.389741 4.561908 9.227641 3.369901 9.268914 2.077093 6.512235 4.576857 8.097478 6.641871 10.360208 10.172020 1.716194 0.000000 0.5026157 0.1082879 0.1052356 -14.08199 -14.07536 -14.07536 -14.03221 -14.03220 -10.03349 -10.03348 -9.98407 -9.98405 -9.97471 -9.97470 -9.95269 -9.95267 -9.93082 -9.93081 -9.92384 -9.92383 -7.75892 -7.75891 -5.78078 -5.78078 -5.77539 -5.77538 -5.77075 -5.77074 -1.03090 -1.03086 -0.99527 -0.99526 -0.84636 -0.84634 -0.83435 -0.81563 -0.78611 -0.75929 -0.75879 -0.71976 -0.70562 -0.63863 -0.60654 -0.60156 -0.58765 -0.58302 -0.55512 -0.54549 -0.52944 -0.51954 -0.51555 -0.48440 -0.47106 -0.46745 -0.45365 -0.44633 -0.43355 -0.42847 -0.41184 -0.40387 -0.39370 -0.38731 -0.38135 -0.37874 -0.37726 -0.36632 -0.36399 -0.35926 -0.32741 -0.32374 -0.31908 -0.31691 -0.29993 -0.27491 -0.26991 -0.25708 -0.25423 -0.25001 -0.24711 -0.23754 -0.22789 -0.22763 -0.22550 -0.12344 -0.10165 -0.07557 -0.07144 -0.07026 -0.05267 -0.05071 -0.03568 0.00762 0.01510 0.04005 0.04911 0.06162 0.06550 0.09123 0.09340 0.10928 0.11050 0.12840 0.14776 0.14818 0.15823 0.16220 0.17256 0.17798 0.18311 0.18913 0.20099 0.20107 0.20484 0.22688 0.22836 0.23932 0.23987 0.24496 0.25475 0.27544 0.28857 0.29314 0.29834 0.29929 0.29977 0.32444 0.32608 0.32793 0.33837 0.34197 0.34767 0.34943 0.35222 0.36112 0.36954 0.37235 0.38068 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 0.74116 1.22716 0.97971 1.00541 1.11684 0.85295 1.79147 1.80199 1.80102 0.21126 0.20956 0.20971 0.62065 0.75416 0.74147 0.30677 0.62381 0.59560 0.74116 1.22716 0.97971 1.00541 1.11684 0.85295 1.79147 1.80199 1.80103 0.21126 0.20956 0.20971 0.62065 0.75411 0.74154 0.30674 0.62359 0.59578 1.13242 0.85926 0.96836 0.84984 1.08274 1.24568 1.08795 0.32277 0.42412 0.26422 1.13242 0.85926 0.96837 0.84984 1.08265 1.24585 1.08786 0.32279 0.42416 0.26413 1.15991 0.83003 0.90931 0.75301 1.09557 0.90533 0.88553 0.26025 0.14418 0.10116 1.15991 0.83003 0.90931 0.75302 1.09559 0.90532 0.88551 0.26023 0.14399 0.10132 1.16035 0.82958 0.93691 0.92206 0.93743 0.89872 0.93591 0.22858 0.20850 0.22317 1.16035 0.82958 0.93691 0.92205 0.93741 0.89882 0.93582 0.22857 0.20845 0.22324 1.15913 0.83128 0.82953 0.72698 1.07258 1.02435 1.04816 0.35067 0.28198 0.28257 1.15913 0.83128 0.82954 0.72697 1.07271 1.02421 1.04816 0.35088 0.28175 0.28256 1.17429 0.81385 0.75492 0.40009 0.88713 0.80042 0.94320 -0.19759 0.20954 -0.27701 1.17429 0.81385 0.75492 0.40009 0.88714 0.80041 0.94320 -0.19756 0.20951 -0.27700 1.17435 0.81393 0.75130 0.57134 0.93148 0.75708 0.93941 0.05240 0.24173 0.16006 1.17438 0.81389 0.75615 0.57505 0.94975 0.73148 0.93857 0.10833 0.20517 0.10607 1.17438 0.81389 0.75616 0.57505 0.94974 0.73147 0.93857 0.10835 0.20514 0.10606 1.17435 0.81393 0.75130 0.57134 0.93147 0.75708 0.93942 0.05242 0.24171 0.16008 1.17434 0.81369 0.74156 0.77613 0.96077 0.82321 0.83746 0.01464 0.15327 0.20351 1.17434 0.81369 0.74156 0.77612 0.96079 0.82326 0.83743 0.01470 0.15313 0.20369 1.17434 0.81383 0.76387 0.37988 0.82744 0.89259 0.88426 0.04854 0.06998 0.05154 1.17434 0.81383 0.76388 0.37982 0.82744 0.89263 0.88423 0.04856 0.06982 0.05170 1.17447 0.81400 0.79183 0.21840 0.80737 0.84195 0.86851 0.08208 0.10149 0.11036 1.17447 0.81400 0.79183 0.21840 0.80732 0.84203 0.86849 0.08213 0.10148 0.11030 0.51522 0.22836 0.50062 0.19321 0.50061 0.19321 0.51522 0.22836 0.49350 0.16642 0.49293 0.17291 0.49351 0.16642 0.49293 0.17291 -0.0006 -3.4420 0.0020 3.4420 -149.3201 -127.0885 -144.5149 -0.0106 -7.1604 -0.0036 -9.0123 13.2193 -4.2071 -0.0106 -7.1604 -0.0036 -0.1531 -100.8483 0.0765 -0.0243 -204.2882 0.1137 -0.0233 -18.1814 0.0246 10.1119 -11299.8259 -1081.8345 -1589.0308 -1.2466 -958.1287 -0.9779 -0.0755 -290.0595 -0.0786 -1493.1587 -2134.7859 -423.2563 -0.2660 -232.8898 -0.2554 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 0 324.2973999999998 AuxInfo=1/0/N:13,14,15,16,11,12,19,20,17,18,21,22,9,10,5,6,7,8,3,4,1,2/E:(1,2,3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)(21,22)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,15.2,16.2,17.2,18.2,19.1,20.1/rA:30SSO1O1N2N2N2N2NNC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;;;;;s1s5;s2s6;;;;;s11;s12s13;s11;s12s15;s1s11;s2s12;s5s17;s6s18;s3s9s19;s4s10s20;s13;s14;s15;s16;s9;s9;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.880311 0.000000 4.883457 6.922055 0.000000 6.924699 4.883771 7.644088 0.000000 2.637656 9.013716 3.652252 8.592964 0.000000 9.014519 2.637614 8.591114 3.652188 10.455732 0.000000 1.969496 9.358417 4.769723 8.598864 1.279485 10.670385 0.000000 9.358814 1.969478 8.596641 4.769776 10.669979 1.279482 10.952476 0.000000 4.964230 9.134943 2.320800 9.310036 2.658132 10.730815 3.930882 10.816845 0.000000 9.137069 4.964014 9.309369 2.320758 10.732129 2.657765 10.818590 3.930495 11.196613 0.000000 2.803090 5.380662 3.339948 5.165088 3.802286 6.665428 4.078020 6.918059 4.712714 7.136776 0.000000 5.381060 2.802950 5.163464 3.340857 6.665279 3.802373 6.918159 4.078032 7.135712 4.713176 2.874277 0.000000 3.118492 5.184674 4.654138 3.995930 4.802429 5.968256 4.789067 6.430602 5.974911 6.102628 1.427090 2.453655 0.000000 4.478935 4.081785 5.411968 2.893058 6.143166 4.584981 6.182314 5.115330 7.054510 4.816328 2.472284 1.424650 1.403247 0.000000 4.081934 4.478532 2.891080 5.413022 4.584535 6.143072 5.115145 6.182085 4.814948 7.054966 1.424640 2.472293 2.442996 2.832297 0.000000 5.184937 3.118165 3.993857 4.654824 5.967854 4.802244 6.430501 4.788840 6.101120 5.975028 2.453635 1.427093 2.802223 2.442992 1.403243 0.000000 1.794040 6.798853 3.167982 6.399483 2.358667 8.136246 2.629880 8.385030 3.785894 8.486867 1.475788 4.348913 2.508445 3.808520 2.543267 3.820222 0.000000 6.799328 1.794042 6.397680 3.168371 8.136077 2.358686 8.385170 2.629925 8.485610 3.785949 4.348920 1.475804 3.820314 2.543389 3.808474 2.508367 5.823151 0.000000 2.651252 7.717195 2.460160 7.557995 1.404687 9.198877 2.334893 9.378215 2.412680 9.599015 2.640172 5.421969 3.832530 5.067969 3.247919 4.634144 1.418477 6.876401 0.000000 7.718188 2.651253 7.556473 2.460249 9.199125 1.404688 9.378827 2.334919 9.598061 2.412622 5.422292 2.640348 4.634703 3.248522 5.068039 3.832464 6.876766 1.418513 7.976323 0.000000 4.145435 7.794534 1.269242 8.067978 2.461585 9.393581 3.657449 9.479409 1.380404 9.932916 3.392888 5.767852 4.704404 5.727609 3.436937 4.737472 2.665515 7.125879 1.507649 8.261230 0.000000 7.796480 4.145467 8.067184 1.269239 9.394698 2.461443 9.480934 3.657357 9.932762 1.380398 5.768844 3.393407 4.738870 3.438316 5.728099 4.704608 7.127008 2.665676 8.262026 1.507658 8.647046 0.000000 2.719108 6.150096 5.311454 4.224473 4.749070 6.682599 4.488690 7.260600 6.282157 6.471958 2.187612 3.436997 1.095813 2.154314 3.440521 3.897845 2.718687 4.694889 4.049249 5.317909 5.133638 5.165340 0.000000 5.064733 4.447280 6.440173 2.117445 6.953616 4.350548 6.861674 5.092632 8.004094 4.141586 3.455077 2.181340 2.164567 1.090686 3.922360 3.435978 4.672541 2.775696 5.974297 3.003615 6.709064 2.820399 2.471536 0.000000 4.447305 5.064328 2.114717 6.441037 4.349816 6.953408 5.092242 6.861369 4.139618 8.004326 2.181332 3.455102 3.435983 3.922370 1.090697 2.164588 2.775500 4.672486 3.002728 5.974263 2.818419 6.709363 4.349762 5.011987 0.000000 6.150337 2.718787 4.222055 5.311676 6.682046 4.748615 7.260411 4.488301 6.470024 6.281739 3.436978 2.187607 3.897846 3.440518 2.154308 1.095813 4.694768 2.718538 5.317213 4.048914 5.163633 5.133391 4.993401 4.349763 2.471557 0.000000 4.785263 9.862633 3.234601 9.781134 2.222596 11.414175 3.405351 11.546691 1.020597 11.774006 5.112448 7.734235 6.300416 7.495683 5.440480 6.786416 3.954802 9.136812 2.550429 10.229928 2.095871 10.491053 6.449258 8.395574 4.856503 7.251020 0.000000 5.953705 9.458083 2.542731 9.852889 3.672833 11.092938 4.943639 11.126167 1.018744 11.626738 5.439925 7.638216 6.721136 7.698302 5.336179 6.523540 4.672904 8.912266 3.352982 10.023909 2.065459 10.405017 7.109806 8.668478 4.555666 6.748428 1.775396 0.000000 9.864348 4.784842 9.780052 3.234566 11.415068 2.222122 11.548021 3.404784 11.773553 1.020597 7.734972 5.112706 6.787583 5.441557 7.495855 6.300299 9.137703 3.954721 10.230482 2.550323 10.490777 2.095861 7.252580 4.858118 8.395521 6.448621 12.401249 12.158152 0.000000 9.460743 5.953536 9.852725 2.542677 11.094813 3.672458 11.128483 4.943233 11.627307 1.018745 7.639644 5.440539 6.525441 5.337833 7.699017 6.721429 8.913973 4.673025 10.025370 3.352942 10.405708 2.065460 6.750864 4.557926 8.668953 7.109510 12.159192 12.076975 1.775396 0.000000 0.5098750 0.1047500 0.0953919 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= 238 238 238 238 238 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 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= 12246 NPrTT= 62612 LenC2= 9773 LenP2D= 30659. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 252 RedAO= T EigKep= 6.65D-04 NBF= 252 NBsUse= 252 1.00D-06 EigRej= -1.00D+00 NBFU= 252 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 236 237 237 237 237 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 0 1 -1735.26900731239 -1733.84679659770 1.422210714683 -1735.06014063841 -1.213344040710 -1735.56264472845 -0.502504090035 -1735.68328509674 -0.120640368292 -1735.73245353871 -0.049168441973 -1735.74609669797 -0.013643159259 -1735.74757041167 -0.001473713699 -1735.74762634502 -0.000055933348 -1735.74763104162 -0.000004696595 -1735.74763564450 -0.000004602884 -1735.74768109598 -0.000045451481 -1735.74768507453 -0.000003978547 -1735.74768480728 0.000000267251 -1735.74768515801 -0.000000350735 -1735.74768517438 -0.000000016365 -1735.74768517488 -0.000000000501 -1735.74768517500 -0.000000000120 -1735.74768517499 0.000000000008 -1735.74768517 19 1.731066593231e+03 -7.902041439869e+03 2.526691060945e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 212146 IEndB= 212146 NGot= 402653184 MDV= 402521435 LenX= 402521435 LenY= 402457490 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. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. -2.46697487e-04 -1.35419329e+00 7.94148851e-04 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 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 0.033315483 0.031959994 -0.029916810 -0.033317569 0.031985783 0.029917171 0.040163951 0.009691227 0.055094858 -0.040137175 0.009684300 -0.055121526 0.001321502 -0.053506400 0.054119172 -0.001316632 -0.053511783 -0.054085637 -0.040964475 0.035550722 -0.046673600 0.040969190 0.035569447 0.046647418 -0.003548667 0.007295799 -0.005834702 0.003542393 0.007304560 0.005819145 -0.005359490 -0.003628199 0.001380457 0.005368648 -0.003624136 -0.001378601 0.002180660 0.001167024 -0.006302255 0.005183521 0.000855469 -0.016699325 -0.005176567 0.000855491 0.016709763 -0.002200773 0.001173437 0.006307657 0.009183762 0.000462182 0.003155388 -0.009191061 0.000438734 -0.003177560 -0.021822837 -0.009276148 0.007328537 0.021817548 -0.009277978 -0.007324347 -0.035522979 -0.020035160 -0.040151138 0.035505011 -0.020045369 0.040193049 -0.001845697 0.000374643 -0.002212775 -0.003537229 0.000209950 0.005193344 0.003535560 0.000206330 -0.005200618 0.001847486 0.000375059 0.002212673 -0.005093359 0.002482504 -0.010980531 0.003450878 -0.003606172 0.008979406 0.005096051 0.002482783 0.010984258 -0.003447130 -0.003614094 -0.008982872 0.055121526 0.022838469 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1735.79069411532 -1735.79092475668 -0.000230641356 -1735.79091876596 0.000005990714 -1735.79092816252 -0.000009396552 -1735.79101986420 -0.000091701680 -1735.79102007761 -0.000000213410 -1735.79101807958 0.000001998031 -1735.79102242084 -0.000004341262 -1735.79102304042 -0.000000619586 -1735.79102305656 -0.000000016132 -1735.79102305753 -0.000000000978 -1735.79102305764 -0.000000000106 -1735.79102305769 -0.000000000047 -1735.79102305761 0.000000000073 -1735.79102306 14 1.729378941173e+03 -7.821029006051e+03 2.487456682373e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 212146 IEndB= 212146 NGot= 402653184 MDV= 402521435 LenX= 402521435 LenY= 402457490 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. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -88.146933 -88.146930 -18.753344 -18.753307 -14.100299 -14.100293 -14.087081 -14.087070 -14.035121 -14.035080 -10.034604 -10.034566 -9.997961 -9.997951 -9.987053 -9.987046 -9.960284 -9.960264 -9.934557 -9.934538 -9.928499 -9.928454 -7.747229 -7.747221 -5.768766 -5.768763 -5.764618 -5.764615 -5.759757 -5.759755 -1.002687 -1.002665 -0.965837 -0.965791 -0.847041 -0.847005 -0.824359 -0.801567 -0.774647 -0.747738 -0.743490 -0.708525 -0.702156 -0.632234 -0.597633 -0.595565 -0.590079 -0.585553 -0.554402 -0.527104 -0.521079 -0.515380 -0.514637 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57.407527 57.394773 57.392981 57.407600 57.407828 57.399253 57.385871 57.397401 57.400774 57.380365 80.094628 80.094754 80.072205 80.072016 80.047660 80.047735 105.844674 105.844827 495.210980 495.257157 1.729378941173D+03 PT6022.600S 2018-03-12T12:13:54.000+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 S S 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 0.409294 0.409356 -0.237366 -0.237337 -0.044275 -0.044232 -0.281207 -0.281204 -0.607218 -0.607188 0.491156 0.491130 -0.393093 -0.358843 -0.358816 -0.393116 -0.498578 -0.498701 0.093726 0.093747 0.189543 0.189555 0.256413 0.306179 0.306175 0.256421 0.340083 0.334163 0.340072 0.334160 0.00000 -14.10029 -14.08708 -14.08707 -14.03512 -14.03508 -10.03460 -10.03457 -9.99796 -9.99795 -9.98705 -9.98705 -9.96028 -9.96026 -9.93456 -9.93454 -9.92850 -9.92845 -7.74723 -7.74722 -5.76877 -5.76876 -5.76462 -5.76461 -5.75976 -5.75975 -1.00269 -1.00266 -0.96584 -0.96579 -0.84704 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O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -88.14693 -88.14693 -18.75334 -18.75331 -14.10030 -14.10029 -14.08708 -14.08707 -14.03512 -14.03508 -10.03460 -10.03457 -9.99796 -9.99795 -9.98705 -9.98705 -9.96028 -9.96026 -9.93456 -9.93454 -9.92850 -9.92845 -7.74723 -7.74722 -5.76877 -5.76876 -5.76462 -5.76461 -5.75976 -5.75975 -1.00269 -1.00266 -0.96584 -0.96579 -0.84704 -0.84701 -0.82436 -0.80157 -0.77465 -0.74774 -0.74349 -0.70853 -0.70216 -0.63223 -0.59763 -0.59557 -0.59008 -0.58555 -0.55440 -0.52710 -0.52108 -0.51538 -0.51464 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0.79003 0.24021 0.84403 0.78900 0.85391 0.02826 0.15237 0.13773 1.17453 0.81401 0.79003 0.24026 0.84404 0.78906 0.85384 0.02841 0.15243 0.13768 0.51285 0.23953 0.50448 0.19484 0.50442 0.19478 0.51285 0.23953 0.48152 0.15557 0.48712 0.17356 0.48152 0.15557 0.48712 0.17357 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 S S 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 0.262706 0.262695 -0.275161 -0.275060 -0.064576 -0.064619 -0.211499 -0.211527 -0.616401 -0.616393 0.488490 0.488502 -0.378447 -0.342535 -0.342412 -0.378528 -0.449750 -0.449759 0.160662 0.160818 0.175919 0.175715 0.247617 0.300683 0.300797 0.247618 0.362907 0.339317 0.362918 0.339304 0.00000 -8.08923645e-04 -3.74328576e-01 9.10634457e-04 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.0021 -0.9514 0.0023 0.9515 -122.5967 -140.3104 -143.6232 0.0057 -17.7232 -0.0152 12.9134 -4.8003 -8.1131 0.0057 -17.7232 -0.0152 0.1698 -4.7838 0.0619 -0.0392 -144.4654 0.0996 -0.0455 0.9912 0.0355 14.8266 -10350.6147 -762.2079 -1963.3283 -0.5664 -1476.7958 -0.2544 -0.1347 -413.7154 -0.2059 -1807.5723 -2249.2890 -437.9785 -0.3095 -196.6424 0.0057 0 -1735.7910231 4.036E-9 3.793E-5 9.6008202,-3.5689115,-6.0319087,0.0042329,-13.1767293,-0.0113246 C01 [X(C12H8N6O2S2)] -0.0008089 -0.3743286 0.0009106 @ 0.000005105 -0.000034408 0.000015654 0.000008880 0.000002924 -0.000025077 -0.000029227 -0.000003407 0.000028128 -0.000033040 0.000021783 0.000015310 0.000045617 0.000009445 -0.000022087 -0.000041385 0.000030294 0.000024157 -0.000066495 0.000014507 -0.000020738 0.000052387 -0.000005434 0.000036382 -0.000012668 0.000017173 0.000001455 0.000032115 -0.000003744 0.000000930 -0.000006783 0.000001042 -0.000004178 0.000005340 0.000006897 0.000000427 -0.000007986 0.000002690 -0.000006671 0.000009974 -0.000023632 -0.000003138 0.000022854 0.000011292 0.000012059 0.000007421 -0.000005859 -0.000003479 0.000120925 0.000090305 -0.000020413 -0.000088881 0.000046209 0.000023828 -0.000144501 -0.000070005 0.000045949 0.000119515 -0.000071319 -0.000024910 0.000086483 -0.000025364 -0.000040312 -0.000102938 0.000022594 -0.000018927 0.000001725 -0.000005997 -0.000001874 0.000030188 -0.000015764 -0.000009408 -0.000007048 -0.000006230 -0.000004809 -0.000003222 -0.000007038 0.000000426 -0.000018995 -0.000001842 -0.000008226 -0.000011246 0.000003339 -0.000006748 0.000018898 -0.000003139 0.000008113 0.000006989 0.000002687 0.000008177 324.2973999999998 AuxInfo=1/0/N:13,14,15,16,11,12,19,20,17,18,21,22,9,10,5,6,7,8,3,4,1,2/E:(1,2,3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)(21,22)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,15.2,16.2,17.2,18.2,19.1,20.1/rA:30SSO1O1N2N2N2N2NNC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;;;;;s1s5;s2s6;;;;;s11;s12s13;s11;s12s15;s1s11;s2s12;s5s17;s6s18;s3s9s19;s4s10s20;s13;s14;s15;s16;s9;s9;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2026 CBGUSER 000274299 EM64L-G09RevD.01 12-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 84 C1[X(C12H8N6O2S2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 324.2973999999998 0 1 AuxInfo=1/0/N:13,14,15,16,11,12,19,20,17,18,21,22,9,10,5,6,7,8,3,4,1,2/E:(1,2,3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)(21,22)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,15.2,16.2,17.2,18.2,19.1,20.1/rA:30SSO1O1N2N2N2N2NNC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;;;;;s1s5;s2s6;;;;;s11;s12s13;s11;s12s15;s1s11;s2s12;s5s17;s6s18;s3s9s19;s4s10s20;s13;s14;s15;s16;s9;s9;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-14768.inp" -scrdir="/scratch/" chk=000274299-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 000274299 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 32 32 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 31.9720718 31.9720718 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 0 0 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 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| 0.000165 0.000055 0.092015 0.031315 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.091028e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1868.4023543443 252 584 252 85 85 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 0 324.2973999999998 AuxInfo=1/0/N:13,14,15,16,11,12,19,20,17,18,21,22,9,10,5,6,7,8,3,4,1,2/E:(1,2,3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)(21,22)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,15.2,16.2,17.2,18.2,19.1,20.1/rA:30SSO1O1N2N2N2N2NNC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;;;;;s1s5;s2s6;;;;;s11;s12s13;s11;s12s15;s1s11;s2s12;s5s17;s6s18;s3s9s19;s4s10s20;s13;s14;s15;s16;s9;s9;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.880311 0.000000 4.883457 6.922055 0.000000 6.924700 4.883771 7.644089 0.000000 2.637656 9.013716 3.652251 8.592964 0.000000 9.014519 2.637614 8.591115 3.652188 10.455732 0.000000 1.969496 9.358417 4.769723 8.598864 1.279485 10.670385 0.000000 9.358815 1.969478 8.596641 4.769777 10.669979 1.279482 10.952476 0.000000 4.964230 9.134942 2.320800 9.310036 2.658133 10.730815 3.930882 10.816845 0.000000 9.137070 4.964014 9.309369 2.320759 10.732129 2.657765 10.818590 3.930495 11.196613 0.000000 2.803091 5.380661 3.339948 5.165088 3.802286 6.665428 4.078020 6.918059 4.712714 7.136777 0.000000 5.381061 2.802949 5.163464 3.340857 6.665279 3.802373 6.918159 4.078032 7.135712 4.713176 2.874277 0.000000 3.118492 5.184673 4.654138 3.995930 4.802428 5.968256 4.789066 6.430603 5.974911 6.102629 1.427090 2.453655 0.000000 4.478936 4.081784 5.411968 2.893058 6.143165 4.584982 6.182314 5.115331 7.054510 4.816329 2.472283 1.424651 1.403247 0.000000 4.081934 4.478532 2.891080 5.413022 4.584535 6.143072 5.115144 6.182085 4.814948 7.054967 1.424640 2.472293 2.442996 2.832297 0.000000 5.184938 3.118165 3.993857 4.654824 5.967854 4.802244 6.430501 4.788840 6.101120 5.975028 2.453635 1.427092 2.802224 2.442992 1.403243 0.000000 1.794040 6.798853 3.167982 6.399483 2.358666 8.136247 2.629879 8.385030 3.785894 8.486868 1.475789 4.348914 2.508445 3.808521 2.543268 3.820223 0.000000 6.799328 1.794042 6.397680 3.168370 8.136076 2.358687 8.385170 2.629925 8.485609 3.785949 4.348919 1.475803 3.820314 2.543388 3.808474 2.508366 5.823151 0.000000 2.651252 7.717194 2.460160 7.557995 1.404687 9.198877 2.334893 9.378215 2.412681 9.599015 2.640172 5.421970 3.832529 5.067969 3.247919 4.634144 1.418476 6.876401 0.000000 7.718188 2.651253 7.556473 2.460249 9.199125 1.404688 9.378827 2.334919 9.598061 2.412622 5.422293 2.640348 4.634704 3.248522 5.068039 3.832465 6.876767 1.418514 7.976323 0.000000 4.145435 7.794534 1.269241 8.067978 2.461585 9.393581 3.657448 9.479409 1.380404 9.932916 3.392888 5.767852 4.704404 5.727609 3.436937 4.737472 2.665516 7.125879 1.507649 8.261231 0.000000 7.796480 4.145467 8.067184 1.269239 9.394698 2.461443 9.480934 3.657357 9.932762 1.380398 5.768844 3.393408 4.738871 3.438317 5.728099 4.704608 7.127009 2.665676 8.262026 1.507657 8.647047 0.000000 2.719108 6.150096 5.311453 4.224473 4.749070 6.682600 4.488690 7.260600 6.282157 6.471958 2.187612 3.436997 1.095812 2.154314 3.440521 3.897845 2.718687 4.694889 4.049249 5.317909 5.133638 5.165340 0.000000 5.064733 4.447281 6.440173 2.117445 6.953616 4.350549 6.861674 5.092633 8.004094 4.141587 3.455077 2.181341 2.164567 1.090686 3.922361 3.435979 4.672541 2.775696 5.974297 3.003616 6.709065 2.820400 2.471536 0.000000 4.447306 5.064328 2.114717 6.441037 4.349816 6.953408 5.092242 6.861369 4.139619 8.004326 2.181332 3.455102 3.435983 3.922370 1.090697 2.164587 2.775501 4.672485 3.002729 5.974264 2.818420 6.709363 4.349762 5.011986 0.000000 6.150337 2.718787 4.222056 5.311676 6.682046 4.748615 7.260411 4.488301 6.470024 6.281739 3.436978 2.187606 3.897846 3.440518 2.154308 1.095813 4.694769 2.718538 5.317213 4.048914 5.163633 5.133391 4.993401 4.349764 2.471556 0.000000 4.785263 9.862633 3.234601 9.781134 2.222596 11.414175 3.405351 11.546691 1.020597 11.774006 5.112448 7.734235 6.300415 7.495682 5.440480 6.786416 3.954801 9.136812 2.550429 10.229929 2.095870 10.491054 6.449258 8.395573 4.856503 7.251020 0.000000 5.953705 9.458083 2.542730 9.852889 3.672833 11.092939 4.943639 11.126168 1.018744 11.626738 5.439925 7.638216 6.721135 7.698301 5.336179 6.523541 4.672904 8.912266 3.352982 10.023909 2.065459 10.405017 7.109806 8.668478 4.555666 6.748428 1.775396 0.000000 9.864348 4.784842 9.780053 3.234566 11.415068 2.222122 11.548021 3.404784 11.773553 1.020597 7.734972 5.112706 6.787583 5.441557 7.495855 6.300299 9.137704 3.954721 10.230482 2.550323 10.490777 2.095861 7.252580 4.858118 8.395521 6.448621 12.401249 12.158153 0.000000 9.460743 5.953536 9.852725 2.542677 11.094812 3.672458 11.128482 4.943233 11.627307 1.018745 7.639644 5.440539 6.525441 5.337832 7.699017 6.721429 8.913973 4.673024 10.025370 3.352941 10.405708 2.065460 6.750864 4.557926 8.668952 7.109510 12.159192 12.076974 1.775396 0.000000 C12H8N6O2S2 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 0 324.2973999999998 AuxInfo=1/0/N:13,14,15,16,11,12,19,20,17,18,21,22,9,10,5,6,7,8,3,4,1,2/E:(1,2,3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)(21,22)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,15.2,16.2,17.2,18.2,19.1,20.1/rA:30SSO1O1N2N2N2N2NNC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;;;;;s1s5;s2s6;;;;;s11;s12s13;s11;s12s15;s1s11;s2s12;s5s17;s6s18;s3s9s19;s4s10s20;s13;s14;s15;s16;s9;s9;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5098750 0.1047500 0.0953919 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= 12246 NPrTT= 62612 LenC2= 9773 LenP2D= 30659. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 252 RedAO= T EigKep= 6.65D-04 NBF= 252 NBsUse= 252 1.00D-06 EigRej= -1.00D+00 NBFU= 252 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 236 237 237 237 237 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 0 1 -1735.32298030191 -1732.91458083991 2.408399462009 -1734.78989041154 -1.875309571637 -1735.41188200285 -0.621991591309 -1735.69372903622 -0.281847033367 -1735.73492771157 -0.041198675347 -1735.78662623894 -0.051698527373 -1735.79018598228 -0.003559743342 -1735.79073024565 -0.000544263368 -1735.79083846435 -0.000108218703 -1735.79084445669 -0.000005992335 -1735.79095606722 -0.000111610537 -1735.79095514293 0.000000924291 -1735.79095629677 -0.000001153840 -1735.79095650143 -0.000000204656 -1735.79095663122 -0.000000129792 -1735.79095665287 -0.000000021646 -1735.79095665349 -0.000000000625 -1735.79095665358 -0.000000000086 -1735.79095665354 0.000000000033 -1735.79095665357 -0.000000000025 -1735.79095665 21 1.729379268744e+03 -7.821029903249e+03 2.487457323507e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=516428947. IVT= 212554 IEndB= 212554 NGot= 939524096 MDV= 431192162 LenX= 431192162 LenY= 431128217 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= 31878 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= 939523540 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=516225657. 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= 31878 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= 1.53D-14 1.08D-09 XBig12= 1.72D+03 2.86D+01. AX will form 90 AO Fock derivatives at one time. 90 vectors produced by pass 1 Test12= 1.53D-14 1.08D-09 XBig12= 1.02D+03 7.51D+00. 90 vectors produced by pass 2 Test12= 1.53D-14 1.08D-09 XBig12= 2.69D+00 2.18D-01. 90 vectors produced by pass 3 Test12= 1.53D-14 1.08D-09 XBig12= 3.49D-03 5.18D-03. 86 vectors produced by pass 4 Test12= 1.53D-14 1.08D-09 XBig12= 1.48D-06 1.04D-04. 29 vectors produced by pass 5 Test12= 1.53D-14 1.08D-09 XBig12= 1.73D-10 9.68D-07. 3 vectors produced by pass 6 Test12= 1.53D-14 1.08D-09 XBig12= 2.54D-14 1.55D-08. 1 vectors produced by pass 7 Test12= 1.53D-14 1.08D-09 XBig12= 1.53D-16 1.44D-09. InvSVY: IOpt=1 It= 1 EMax= 1.97D-14 Solved reduced A of dimension 479 with 93 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 252.97 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 429.565 12.321 208.562 -0.011 0.006 120.773 946.205 29.554 529.867 -0.044 0.022 238.533 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2457.300S 2018-03-12T12:24:14.000+01:00 -88.14693 -88.14693 -18.75335 -18.75331 -14.10029 -14.10029 -14.08708 -14.08707 -14.03512 -14.03508 -10.03460 -10.03456 -9.99795 -9.99794 -9.98705 -9.98704 -9.96027 -9.96025 -9.93455 -9.93453 -9.92849 -9.92844 -7.74723 -7.74722 -5.76876 -5.76876 -5.76462 -5.76461 -5.75975 -5.75975 -1.00268 -1.00266 -0.96584 -0.96579 -0.84704 -0.84700 -0.82435 -0.80156 -0.77464 -0.74773 -0.74349 -0.70852 -0.70215 -0.63223 -0.59763 -0.59556 -0.59008 -0.58555 -0.55440 -0.52710 -0.52108 -0.51537 -0.51463 -0.47207 -0.46375 -0.45623 -0.44662 -0.43955 -0.42752 -0.42417 -0.41070 -0.39864 -0.38387 -0.37595 -0.37511 -0.37350 -0.37194 -0.36401 -0.36299 -0.36235 -0.33684 -0.32862 -0.32264 -0.31971 -0.29645 -0.26611 -0.25862 -0.25720 -0.25407 -0.25238 -0.24607 -0.24549 -0.23662 -0.22569 -0.22262 -0.14260 -0.11815 -0.09824 -0.09403 -0.09116 -0.08200 -0.05571 -0.04411 0.00710 0.01425 0.02503 0.03809 0.06283 0.06420 0.08673 0.09086 0.10675 0.10727 0.13085 0.13330 0.14266 0.15298 0.15652 0.16668 0.17209 0.17820 0.17846 0.19269 0.19456 0.20101 0.21224 0.22022 0.23721 0.23795 0.24786 0.25557 0.26610 0.26659 0.28231 0.28503 0.29341 0.29705 0.31862 0.31934 0.32310 0.33156 0.33189 0.33802 0.34393 0.35060 0.35310 0.35590 0.36265 0.36866 0.37978 0.38111 0.38342 0.40250 0.41133 0.41385 0.41767 0.42445 0.42881 0.43760 0.44014 0.44397 0.44452 0.45969 0.46695 0.47783 0.48035 0.48444 0.48511 0.49373 0.49538 0.50514 0.51982 0.52713 0.53064 0.53188 0.56067 0.56070 0.56521 0.57881 0.58602 0.58963 0.60151 0.60923 0.61840 0.63289 0.64648 0.67159 0.67864 0.68668 0.69641 0.70409 0.71146 0.76276 0.76872 0.77076 0.79106 0.79569 0.80385 0.81255 0.82732 0.84055 0.87596 0.88617 0.89280 0.89372 0.90943 0.93296 0.95314 0.95669 0.99306 0.99779 1.01324 1.02380 1.04064 1.05269 1.06763 1.07512 1.09312 1.14881 1.20404 1.21817 1.22243 1.25466 1.26062 1.33443 1.34135 1.37309 1.37945 1.40110 1.47215 1.69095 1.69595 5.05743 5.05952 5.11008 5.11066 5.16177 5.16576 7.36255 7.39887 22.23782 22.39760 22.47524 22.52097 22.52575 22.54945 22.60302 22.62268 22.68205 22.69483 22.71541 22.76841 31.30691 31.30736 31.44262 31.44424 31.49758 31.49797 41.54473 41.54483 191.60677 191.64854 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 S S 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 0.262751 0.262738 -0.275161 -0.275060 -0.064605 -0.064648 -0.211515 -0.211541 -0.616424 -0.616416 0.488537 0.488545 -0.378463 -0.342609 -0.342489 -0.378545 -0.449735 -0.449744 0.160706 0.160862 0.175899 0.175694 0.247611 0.300715 0.300830 0.247611 0.362909 0.339321 0.362920 0.339308 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 S S O O N N N N N N C C C C C C C C C C C C 0.262751 0.262738 -0.275161 -0.275060 -0.064605 -0.064648 -0.211515 -0.211541 0.085805 0.085812 0.488537 0.488545 -0.130853 -0.041894 -0.041659 -0.130934 -0.449735 -0.449744 0.160706 0.160862 0.175899 0.175694 0.00000 -7.71619588e-04 9.16935918e-04 3.74497601e-01 4.29565115e+02 1.23207126e+01 2.08561526e+02 -1.07126471e-02 5.61864984e-03 1.20772819e+02 -4.6753 -0.0008 0.0012 0.0013 1.7306 4.2137 7.1494 7.8398 30.3931 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 5.2242 6.7547 30.3776 43.6732 46.5327 74.7279 113.2780 113.8241 152.1501 154.9945 186.4049 216.5234 222.7106 249.1430 309.7271 334.2706 341.3743 351.6060 380.1599 391.6674 393.6944 404.5210 406.8001 474.2613 510.5670 527.7647 542.9893 550.3587 561.7965 577.8655 587.7496 590.5361 628.2379 628.3636 632.5577 645.2210 647.1460 677.0665 732.3820 741.8481 747.4584 758.2223 761.9531 823.6054 840.3115 873.3331 894.0248 936.1387 938.7947 964.7003 967.5314 1017.6666 1065.0311 1065.1175 1141.5700 1163.6256 1169.4890 1213.6553 1224.5577 1234.4041 1327.9085 1330.1310 1337.6862 1359.6363 1401.6791 1403.2589 1416.3902 1442.2809 1451.6594 1508.0537 1539.1515 1564.0849 1564.6416 1608.1128 1626.6397 1627.7633 3137.6551 3139.3703 3193.8201 3196.1483 3506.4311 3506.5808 3669.2514 3669.2823 6.6301 8.2673 7.1193 5.1899 8.2352 8.6671 10.7758 11.1559 8.3620 10.0599 10.8233 7.5183 6.5016 7.6986 8.0564 11.3151 6.1037 6.5298 7.1566 9.5916 3.6017 5.4101 8.0907 5.1320 7.3089 9.2587 4.9762 2.0925 1.9637 2.7466 3.3307 3.4590 1.1300 1.1650 4.7178 2.9599 3.1635 7.2456 5.9257 5.9213 8.9973 10.3196 8.8773 1.2650 1.8738 8.6263 6.7317 8.5961 7.0657 1.4705 1.4048 2.8994 1.8965 1.9198 1.7216 10.9524 5.6541 3.0310 3.1062 1.3897 2.3254 4.1923 1.9036 5.0442 10.2504 11.7832 3.3267 4.3658 9.5894 3.0039 6.2246 1.4697 1.5139 5.6594 3.6958 3.6954 1.0911 1.0910 1.0941 1.0951 1.0454 1.0454 1.1046 1.1046 0.0001 0.0002 0.0039 0.0058 0.0105 0.0285 0.0815 0.0852 0.1141 0.1424 0.2216 0.2077 0.1900 0.2816 0.4554 0.7449 0.4191 0.4756 0.6094 0.8669 0.3289 0.5216 0.7889 0.6801 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