Gaussian 09 GINC-KIMIK2077 CBGUSER 000227006 EM64L-G09RevD.01 8-Jan-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 286.2443999999998 0 1 AuxInfo=1/0/N:15,21,19,20,13,14,17,18,11,12,7,10,9,16,8,6,5,4,2,3,1/E:(3,4)(5,6)(7,8)(9,10)(19,20)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.3,13.3,14.3,15.3,17.2,19.1,20.1/rA:38SO1O1NN2NCC3C3C3C3C3C3C3CC3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:s1;s1;s1;s4;;;s1;s7;s5s7;s8;s8;s9;s9;s10;s6;s11s16;s12s16;s13;s14;s19s20;s7;s7;s4;s11;s12;s13;s14;s15;s15;s15;s17;s18;s19;s20;s21;s6;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-2320.inp" -scrdir="/scratch/" chk=000227006.chk nprocshared=4 mem=3800MB #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 000227006 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 32 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 1 1 1 1 4 4 5 6 6 6 7 7 7 7 8 8 9 9 10 11 11 12 12 13 13 14 14 15 15 15 16 16 17 18 19 19 20 20 21 2 3 4 8 5 24 10 16 37 38 9 10 22 23 11 12 13 14 15 17 25 18 26 19 27 20 28 29 30 31 17 18 32 33 21 34 21 35 36 1.45 1.4503 1.7071 1.7688 1.4508 1.0254 1.2981 1.4103 1.0114 1.0113 1.5064 1.5163 1.0974 1.0961 1.3836 1.3835 1.3875 1.3874 1.5096 1.3949 1.0856 1.3949 1.0855 1.395 1.0862 1.3948 1.0862 1.0933 1.0935 1.093 1.3947 1.3949 1.0871 1.0868 1.3948 1.0861 1.3949 1.086 1.0861 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 2 2 2 3 3 4 1 1 5 4 16 16 37 9 9 9 10 10 22 1 1 11 7 7 13 5 5 7 8 8 17 8 8 18 9 9 19 9 9 20 10 10 10 29 29 30 6 6 17 11 11 16 12 12 16 13 13 21 14 14 21 19 19 20 1 1 1 1 1 1 4 4 4 5 6 6 6 7 7 7 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 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 3 4 8 4 8 8 5 24 24 10 37 38 38 10 22 23 22 23 23 11 12 12 13 14 14 7 15 15 17 25 25 18 26 26 19 27 27 20 28 28 29 30 31 30 31 31 17 18 18 16 32 32 16 33 33 21 34 34 21 35 35 20 36 36 120.7075 109.3904 106.6625 108.6632 108.0144 101.7252 115.4882 118.9755 119.3402 116.9941 120.0226 120.0437 119.9306 111.1378 110.0952 110.7631 109.0816 109.6265 105.9946 119.1957 119.1695 121.6348 119.467 119.4756 121.0574 117.318 124.8237 117.7958 119.1831 121.9428 118.872 119.1859 121.9018 118.912 119.4704 121.1642 119.3653 119.4801 121.1104 119.4093 109.931 109.5438 110.7598 109.9304 108.0638 108.585 120.0003 119.9907 120.0089 119.9951 119.3097 120.6951 119.9922 119.321 120.6859 119.9914 120.0087 119.9999 119.9905 120.0421 119.9672 120.0102 120.0087 119.9811 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 2 2 3 3 8 8 2 2 3 3 4 4 1 24 4 4 37 37 38 38 10 10 22 22 23 23 9 9 22 22 23 23 1 1 12 12 1 1 11 11 7 7 14 14 7 7 13 13 5 5 5 7 7 7 8 8 25 25 8 8 26 26 9 9 27 27 9 9 28 28 6 6 18 18 6 6 17 17 13 13 34 34 14 14 35 35 1 1 1 1 1 1 1 1 1 1 1 1 4 4 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 16 16 16 16 19 19 19 19 20 20 20 20 4 4 4 4 4 4 8 8 8 8 8 8 5 5 10 10 16 16 16 16 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 15 15 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 17 17 17 17 18 18 18 18 21 21 21 21 21 21 21 21 5 24 5 24 5 24 11 12 11 12 11 12 10 10 7 15 17 18 17 18 13 14 13 14 13 14 5 15 5 15 5 15 17 25 17 25 18 26 18 26 19 27 19 27 20 28 20 28 29 30 31 29 30 31 16 32 16 32 16 33 16 33 21 34 21 34 21 35 21 35 11 32 11 32 12 33 12 33 20 36 20 36 19 36 19 36 172.8296 20.642 -53.5171 154.2953 60.2788 -91.9089 -24.5963 155.4045 -155.7322 24.2686 89.9897 -90.0095 -150.1879 1.8921 176.8785 -0.1726 -179.5907 0.4343 -0.2284 179.7967 -90.0194 89.9976 149.0055 -30.9775 32.1017 -147.8813 -88.7658 88.4979 32.8032 -149.9331 148.4556 -34.2808 179.9895 -0.5464 -0.0113 179.4528 -179.9878 0.2206 0.013 -179.7786 -179.977 -0.0334 0.0057 179.9493 179.984 0.1396 0.0013 -179.8431 -56.8623 64.0338 -176.2149 126.0995 -113.0044 6.7469 0.0072 179.8789 -179.4734 0.3983 -0.0107 179.6566 179.7872 -0.5455 -0.0109 179.9979 -179.9555 0.0533 -0.0032 -179.831 179.8439 0.0161 -179.9802 0.1499 -0.0052 -179.8751 179.982 0.3192 0.007 -179.6558 0.009 179.9991 -179.9997 -0.0096 -0.0019 -179.9921 179.8259 -0.1642 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 199 228 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 38 38 38 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= 13530 NPrTT= 68387 LenC2= 12187 LenP2D= 38624. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 252 RedAO= T EigKep= 5.19D-04 NBF= 252 NBsUse= 252 1.00D-06 EigRej= -1.00D+00 NBFU= 252 Using GEDIIS/GDIIS optimizer. local minimum Step number 24 out of a maximum of 199 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00154 0.00261 0.00469 0.00680 0.00770 0.01004 0.01462 0.01543 0.01555 0.01617 0.01718 0.01975 0.02028 0.02157 0.02157 0.02158 0.02159 0.02162 0.02162 0.02171 0.02186 0.02194 0.02214 0.02227 0.02241 0.02252 0.02258 0.02340 0.04903 0.05801 0.06434 0.07043 0.07177 0.09711 0.10029 0.10984 0.12491 0.13178 0.13607 0.14714 0.15653 0.15815 0.15971 0.15975 0.15998 0.16000 0.16000 0.16001 0.16003 0.16008 0.16016 0.16048 0.16182 0.16550 0.17237 0.20260 0.21986 0.22007 0.22027 0.22603 0.23150 0.23239 0.23414 0.24291 0.24811 0.24907 0.25023 0.25308 0.25716 0.27259 0.27957 0.30849 0.31788 0.32220 0.33987 0.34217 0.34411 0.34523 0.34609 0.35094 0.35163 0.35206 0.35270 0.35272 0.35281 0.35325 0.35331 0.35336 0.39943 0.42472 0.42515 0.42655 0.42984 0.43410 0.44519 0.45721 0.45747 0.45970 0.46331 0.46499 0.46615 0.47176 0.47494 0.48043 0.48286 0.54176 0.68164 0.94847 RFO step: Lambda=-3.71077515D-08. 1 2 3 0.00271418 0.00000220 0.00000000 0.00000160 0.00000002 0.00000002 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 3.07842 3.07603 3.67095 3.50090 2.61419 1.97577 2.49355 2.62559 1.92005 1.91998 2.89190 2.87016 2.08878 2.09448 2.65890 2.65850 2.67799 2.68262 2.86656 2.65427 2.06868 2.65460 2.06783 2.67306 2.07380 2.66848 2.07271 2.09863 2.09263 2.08056 2.70193 2.70059 2.07122 2.07119 2.67065 2.07118 2.67471 2.07139 2.07081 2.12618 1.76395 1.92726 1.93955 1.89474 1.77841 1.93452 1.82276 2.07320 2.09145 2.11043 2.11119 2.06148 1.97879 1.92859 1.90316 1.87347 1.90399 1.87274 2.06964 2.06820 2.14518 2.11192 2.09991 2.07131 2.03537 2.15661 2.09102 2.06717 2.09856 2.11728 2.06656 2.09622 2.12030 2.10866 2.08492 2.08959 2.10586 2.08063 2.09669 1.94377 1.93744 1.93819 1.86908 1.88456 1.88810 2.10106 2.10173 2.08038 2.10310 2.08971 2.09037 2.10396 2.08946 2.08977 2.09571 2.09230 2.09518 2.09859 2.09159 2.09301 2.08623 2.09833 2.09862 -2.99824 -0.74585 -0.71780 1.53459 1.29764 -2.73316 -0.38948 2.73320 -2.76198 0.36071 1.47320 -1.68730 2.76833 0.65827 3.09132 -0.02934 3.13256 -0.00377 0.00517 -3.13116 -2.18897 0.96205 1.99021 -1.14195 -0.06412 3.08690 -2.05455 1.06694 0.08036 -3.08133 2.10425 -1.05745 3.12013 -0.00155 -0.00167 -3.12335 -3.12145 0.00462 0.00036 3.12643 -3.12844 0.00817 0.00387 3.14049 3.12948 -0.01129 -0.00289 3.13952 -1.12189 0.95905 3.06029 2.04127 -2.16098 -0.05973 0.00487 -3.13404 3.12632 -0.01259 -0.00226 3.14007 -3.12810 0.01422 -0.00289 3.13959 -3.13949 0.00299 0.00093 -3.13969 -3.14148 0.00107 3.14005 -0.00423 -0.00675 3.13216 -3.14138 -0.00052 0.00541 -3.13691 0.00086 -3.14055 3.14156 0.00015 0.00011 3.14152 3.14074 -0.00104 -0.00003 -0.00006 0.00001 -0.00004 -0.00005 0.00001 0.00002 -0.00001 0.00000 0.00000 -0.00003 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00002 0.00002 -0.00002 -0.00001 0.00000 -0.00002 0.00000 0.00000 0.00000 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00002 0.00000 -0.00002 0.00004 -0.00002 -0.00001 0.00002 0.00000 0.00000 -0.00001 0.00002 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00007 0.00001 0.00024 -0.00024 0.00002 -0.00001 0.00003 -0.00003 0.00000 0.00000 -0.00010 0.00003 0.00003 0.00003 0.00003 0.00005 -0.00004 0.00006 -0.00003 -0.00003 0.00001 -0.00004 0.00000 0.00002 0.00000 -0.00003 0.00000 0.00000 0.00001 -0.00002 0.00001 0.00001 0.00000 0.00000 -0.00003 -0.00001 0.00002 -0.00001 0.00000 -0.00007 0.00001 0.00006 0.00009 -0.00003 -0.00004 0.00005 -0.00016 -0.00012 -0.00010 0.00000 0.00002 -0.00002 0.00023 -0.00001 0.00002 -0.00003 -0.00010 -0.00015 0.00008 0.00001 -0.00009 0.00005 -0.00004 -0.00001 -0.00001 0.00004 -0.00003 0.00005 -0.00001 -0.00003 0.00005 -0.00004 -0.00001 0.00000 -0.00002 0.00002 0.00001 -0.00003 0.00002 0.00005 -0.00003 -0.00003 -0.00013 0.00012 0.00001 0.00003 0.00001 -0.00004 0.00001 -0.00001 0.00000 0.00002 -0.00001 -0.00001 0.00000 -0.00001 0.00001 -0.00002 0.00004 -0.00002 0.00001 0.00000 -0.00001 0.00058 0.00036 0.00055 0.00033 0.00052 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0.00139 0.00004 0.00000 0.00004 0.00000 0.00003 0.00001 0.00002 0.00001 0.00002 -0.00009 0.00007 -0.00004 -0.00010 0.00001 -0.00008 0.00003 -0.00003 0.00001 -0.00005 -0.00001 0.00000 0.00001 0.00002 0.00003 -0.00012 -0.00006 -0.00001 0.00005 0.00016 0.00010 0.00004 -0.00002 -0.00006 -0.00002 0.00020 -0.00023 -0.00008 0.00003 0.00005 -0.00003 0.00000 0.00000 -0.00013 -0.00001 0.00002 0.00005 0.00002 0.00003 -0.00004 0.00006 -0.00006 -0.00003 0.00000 -0.00005 0.00000 0.00000 0.00000 -0.00005 0.00000 0.00000 0.00001 -0.00002 0.00000 0.00001 0.00000 0.00000 -0.00004 -0.00001 0.00003 -0.00001 0.00000 -0.00002 -0.00005 0.00002 0.00011 -0.00004 0.00000 0.00019 -0.00020 -0.00002 0.00005 0.00001 0.00003 -0.00004 0.00026 0.00000 0.00000 -0.00004 -0.00010 -0.00014 0.00007 0.00001 -0.00008 -0.00003 0.00006 -0.00003 -0.00001 -0.00001 0.00002 0.00005 -0.00003 -0.00002 0.00004 -0.00003 -0.00002 0.00002 0.00000 -0.00002 0.00001 -0.00004 0.00003 0.00002 0.00002 0.00003 -0.00016 0.00010 -0.00003 0.00003 0.00001 -0.00004 0.00001 0.00000 -0.00002 0.00002 0.00000 -0.00002 0.00000 -0.00003 0.00003 0.00000 0.00003 -0.00003 0.00000 0.00002 -0.00002 0.00088 0.00083 0.00088 0.00083 0.00087 0.00082 0.00013 0.00023 0.00018 0.00028 0.00008 0.00018 -0.00088 -0.00075 -0.00012 0.00012 -0.00001 -0.00001 0.00013 0.00013 -0.00145 -0.00132 -0.00158 -0.00145 -0.00140 -0.00128 -0.00098 -0.00121 -0.00084 -0.00107 -0.00108 -0.00131 0.00008 0.00007 -0.00002 -0.00003 -0.00011 -0.00013 -0.00001 -0.00003 0.00017 0.00020 0.00005 0.00008 -0.00011 -0.00005 0.00002 0.00007 0.00328 0.00312 0.00312 0.00352 0.00336 0.00336 0.00004 -0.00001 0.00005 0.00001 0.00002 0.00001 0.00003 0.00002 -0.00003 -0.00004 -0.00006 -0.00007 -0.00010 -0.00001 -0.00015 -0.00007 -0.00003 0.00001 -0.00003 0.00001 0.00000 0.00001 0.00000 0.00001 -0.00005 0.00001 -0.00004 0.00002 0.00011 0.00006 0.00003 -0.00003 3.07836 3.07601 3.67115 3.50067 2.61411 1.97581 2.49361 2.62556 1.92006 1.91998 2.89177 2.87015 2.08880 2.09453 2.65892 2.65853 2.67795 2.68267 2.86650 2.65424 2.06869 2.65455 2.06782 2.67306 2.07380 2.66843 2.07271 2.09864 2.09264 2.08053 2.70194 2.70060 2.07122 2.07119 2.67061 2.07117 2.67474 2.07138 2.07081 2.12615 1.76390 1.92728 1.93965 1.89470 1.77840 1.93471 1.82256 2.07317 2.09149 2.11044 2.11122 2.06144 1.97905 1.92859 1.90316 1.87344 1.90389 1.87259 2.06971 2.06822 2.14510 2.11189 2.09997 2.07128 2.03536 2.15660 2.09104 2.06722 2.09853 2.11726 2.06660 2.09619 2.12028 2.10868 2.08492 2.08958 2.10587 2.08059 2.09672 1.94379 1.93747 1.93823 1.86892 1.88465 1.88807 2.10109 2.10174 2.08034 2.10311 2.08972 2.09035 2.10397 2.08946 2.08975 2.09572 2.09226 2.09520 2.09858 2.09162 2.09298 2.08623 2.09835 2.09861 -2.99736 -0.74502 -0.71693 1.53541 1.29851 -2.73233 -0.38935 2.73343 -2.76179 0.36099 1.47329 -1.68712 2.76745 0.65752 3.09120 -0.02922 3.13255 -0.00378 0.00529 -3.13103 -2.19042 0.96073 1.98863 -1.14341 -0.06552 3.08563 -2.05554 1.06573 0.07952 -3.08240 2.10316 -1.05876 3.12021 -0.00148 -0.00168 -3.12338 -3.12156 0.00449 0.00035 3.12640 -3.12827 0.00838 0.00392 3.14056 3.12938 -0.01134 -0.00288 3.13959 -1.11861 0.96216 3.06341 2.04480 -2.15762 -0.05637 0.00490 -3.13405 3.12637 -0.01258 -0.00224 3.14008 -3.12807 0.01425 -0.00293 3.13954 -3.13955 0.00291 0.00084 -3.13971 3.14155 0.00101 3.14002 -0.00422 -0.00678 3.13217 -3.14138 -0.00051 0.00542 -3.13690 0.00081 -3.14055 3.14152 0.00017 0.00022 3.14158 3.14077 -0.00106 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000057 0.000010 0.008641 0.002714 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -9.589607e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 1 1 1 1 4 4 5 6 6 6 7 7 7 7 8 8 9 9 10 11 11 12 12 13 13 14 14 15 15 15 16 16 17 18 19 19 20 20 21 2 3 4 8 5 24 10 16 37 38 9 10 22 23 11 12 13 14 15 17 25 18 26 19 27 20 28 29 30 31 17 18 32 33 21 34 21 35 36 1.629 1.6278 1.9426 1.8526 1.3834 1.0455 1.3195 1.3894 1.016 1.016 1.5303 1.5188 1.1053 1.1084 1.407 1.4068 1.4171 1.4196 1.5169 1.4046 1.0947 1.4048 1.0942 1.4145 1.0974 1.4121 1.0968 1.1105 1.1074 1.101 1.4298 1.4291 1.096 1.096 1.4132 1.096 1.4154 1.0961 1.0958 -DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 2 2 2 3 3 4 1 1 5 4 16 16 37 9 9 9 10 10 22 1 1 11 7 7 13 5 5 7 8 8 17 8 8 18 9 9 19 9 9 20 10 10 10 29 29 30 6 6 17 11 11 16 12 12 16 13 13 21 14 14 21 19 19 20 1 1 1 1 1 1 4 4 4 5 6 6 6 7 7 7 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 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 3 4 8 4 8 8 5 24 24 10 37 38 38 10 22 23 22 23 23 11 12 12 13 14 14 7 15 15 17 25 25 18 26 26 19 27 27 20 28 28 29 30 31 30 31 31 17 18 18 16 32 32 16 33 33 21 34 34 21 35 35 20 36 36 121.8211 101.0667 110.4237 111.1279 108.5608 101.8953 110.8396 104.4363 118.7855 119.8311 120.9188 120.9622 118.1142 113.3762 110.5001 109.043 107.3421 109.0909 107.2998 118.5815 118.4992 122.9099 121.0043 120.3162 118.6774 116.618 123.5646 119.8067 118.4402 120.2387 121.311 118.4051 120.1047 121.4841 120.8173 119.4571 119.725 120.657 119.2112 120.1317 111.3696 111.0074 111.0503 107.0903 107.9771 108.1804 120.3819 120.4202 119.1972 120.4988 119.7317 119.7693 120.5478 119.717 119.7352 120.0755 119.8798 120.0447 120.2401 119.8394 119.9205 119.5323 120.2254 120.2423 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 2 2 3 3 8 8 2 2 3 3 4 4 1 24 4 4 37 37 38 38 10 10 22 22 23 23 9 9 22 22 23 23 1 1 12 12 1 1 11 11 7 7 14 14 7 7 13 13 5 5 5 7 7 7 8 8 25 25 8 8 26 26 9 9 27 27 9 9 28 28 6 6 18 18 6 6 17 17 13 13 34 34 14 14 35 1 1 1 1 1 1 1 1 1 1 1 1 4 4 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 16 16 16 16 19 19 19 19 20 20 20 4 4 4 4 4 4 8 8 8 8 8 8 5 5 10 10 16 16 16 16 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 15 15 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 17 17 17 17 18 18 18 18 21 21 21 21 21 21 21 5 24 5 24 5 24 11 12 11 12 11 12 10 10 7 15 17 18 17 18 13 14 13 14 13 14 5 15 5 15 5 15 17 25 17 25 18 26 18 26 19 27 19 27 20 28 20 28 29 30 31 29 30 31 16 32 16 32 16 33 16 33 21 34 21 34 21 35 21 35 11 32 11 32 12 33 12 33 20 36 20 36 19 36 19 -171.7862 -42.7338 -41.1271 87.9253 74.3493 -156.5983 -22.3156 156.6009 -158.2495 20.6669 84.4083 -96.6752 158.6136 37.7159 177.1194 -1.6812 179.4824 -0.216 0.296 -179.4023 -125.4189 55.1215 114.0306 -65.429 -3.6739 176.8665 -117.7172 61.131 4.6046 -176.5473 120.5645 -60.5873 178.7702 -0.0889 -0.0956 -178.9547 -178.846 0.2646 0.0206 179.1312 -179.2462 0.4684 0.222 179.9366 179.3062 -0.6469 -0.1658 179.8811 -64.2796 54.9494 175.3417 116.9563 -123.8148 -3.4224 0.2788 -179.5674 179.1251 -0.7211 -0.1293 179.9128 -179.2271 0.815 -0.1658 179.885 -179.8797 0.1712 0.0535 -179.8912 180.0062 0.0615 179.9113 -0.2424 -0.3867 179.4596 -179.988 -0.03 0.3101 -179.7319 0.0492 -179.9405 179.9982 0.0085 0.0063 179.996 179.9509 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 286.2443999999998 AuxInfo=1/0/N:15,21,19,20,13,14,17,18,11,12,7,10,9,16,8,6,5,4,2,3,1/E:(3,4)(5,6)(7,8)(9,10)(19,20)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.3,13.3,14.3,15.3,17.2,19.1,20.1/rA:38SO1O1NN2NCC3C3C3C3C3C3C3CC3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:s1;s1;s1;s4;;;s1;s7;s5s7;s8;s8;s9;s9;s10;s6;s11s16;s12s16;s13;s14;s19s20;s7;s7;s4;s11;s12;s13;s14;s15;s15;s15;s17;s18;s19;s20;s21;s6;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.449971 0.000000 1.450317 2.520629 0.000000 1.707135 2.580762 2.569498 0.000000 2.674087 3.879716 3.046046 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4.117762 5.244438 4.481696 4.951251 4.857724 2.446120 6.345860 2.415089 6.955577 6.006816 2.840048 1.404751 8.313970 6.431922 7.239447 1.429091 2.465799 0.000000 8.657863 9.760482 8.925545 7.000164 5.929829 10.370356 3.868875 8.765441 2.462324 4.867827 9.350884 8.626557 1.414524 2.823192 5.029493 9.667249 9.784379 9.094857 0.000000 7.546080 8.597824 8.136045 5.991506 5.103882 8.313028 3.861372 7.252652 2.460386 4.437688 7.580445 7.167222 2.819802 1.412099 4.821655 7.728575 7.810108 7.409026 2.443885 0.000000 8.661417 9.720135 9.128556 7.025881 6.062363 9.675126 4.379032 8.520420 2.848769 5.176977 8.925151 8.403226 2.449853 2.451641 5.385007 9.095965 9.203593 8.698019 1.413247 1.415397 0.000000 4.869423 6.305841 4.701304 3.827653 2.444325 7.568518 1.105337 5.107128 2.179095 2.128245 6.148177 4.765288 3.252735 2.907992 3.519979 6.560377 6.799496 5.582506 4.474942 4.227830 4.870403 0.000000 5.691819 6.907433 5.475385 4.355740 3.139858 9.230084 1.108353 6.374003 2.162679 2.153239 7.387072 6.270579 2.628234 3.459447 2.901815 8.155771 8.215049 7.229111 4.040563 4.622586 4.858702 1.782930 0.000000 2.424759 2.744645 3.317104 1.045534 2.097570 7.690039 4.120284 3.789895 5.109557 2.637891 4.382993 4.712988 6.245243 5.300356 2.627471 6.355745 5.674860 5.932266 7.329832 6.539068 7.460826 4.431369 4.572112 0.000000 2.925021 2.702415 4.411740 3.617732 4.595689 4.626071 6.862915 2.174735 7.499593 5.720640 1.094699 3.454837 8.885391 6.951496 6.211741 3.461499 2.183881 3.934351 9.675672 7.931333 9.254635 6.674285 7.719552 4.147427 0.000000 2.920262 4.414753 2.634356 3.848223 3.550098 4.627438 5.052177 2.172736 6.056344 4.725163 3.453515 1.094246 7.364996 5.981220 6.049703 3.462106 3.934631 2.185471 8.407230 7.221604 8.348798 4.242302 5.723349 4.737450 4.342369 0.000000 7.831017 8.982180 7.784351 6.276986 5.110759 10.595953 2.768106 8.299895 2.177650 3.940731 9.142403 8.151677 1.097409 3.435631 4.173732 9.694546 9.803884 8.888259 2.178204 3.917205 3.441980 3.472657 2.365767 6.472679 9.463579 7.707143 0.000000 5.416291 6.540287 6.056443 4.016730 3.153336 6.635077 2.751506 5.085426 2.176694 2.903345 5.509542 5.052507 3.433016 1.096828 3.713504 5.839731 5.868161 5.440772 3.920019 2.179920 3.445788 2.872765 3.816098 4.735261 5.917800 5.148124 4.340307 0.000000 4.599558 5.057231 4.996694 2.937022 2.884435 9.491604 3.347542 5.862353 4.167576 2.182211 6.538072 6.496187 4.870798 4.810845 1.110549 8.228918 7.708206 7.672010 5.978128 5.926153 6.441209 4.150924 3.371257 2.362941 6.376554 6.297207 4.861304 4.747410 0.000000 4.720217 5.156613 5.556615 2.791409 2.821314 8.646642 3.383008 5.514969 3.662606 2.175242 5.895730 6.215558 4.532736 3.798460 1.107370 7.493993 6.901117 7.174581 5.354856 4.745190 5.449593 4.198573 3.870280 2.575536 5.706557 6.270890 4.910824 3.631243 1.783930 0.000000 5.773532 6.454562 6.186504 3.922431 3.390649 9.746581 2.684006 6.651711 2.893182 2.170937 7.277214 7.081741 3.317588 3.625511 1.100985 8.617823 8.244202 8.071515 4.288550 4.528192 4.814586 3.747449 2.730897 3.720939 7.242705 6.890009 3.411283 3.923789 1.788917 1.788641 0.000000 4.979802 5.131860 6.189003 5.610467 6.194789 2.688099 8.100483 3.412729 8.453159 7.280987 2.168210 3.936838 9.840640 7.593614 7.987626 2.191307 1.096043 3.459781 10.410979 8.314034 9.724699 7.725356 9.096519 6.358548 2.517130 5.030624 10.582147 6.500540 8.394065 7.449850 8.902659 0.000000 4.978501 6.214143 5.072621 5.762669 5.459199 2.687542 6.625515 3.412240 7.193192 6.522336 3.936067 2.168191 8.482030 6.708091 7.860614 2.190283 3.459659 1.096026 9.233676 7.632065 8.858127 5.741173 7.465931 6.760803 5.030356 2.519657 9.033844 5.801082 8.333329 7.891770 8.615238 4.367095 0.000000 9.652160 10.742026 9.854793 7.978246 6.904725 11.437279 4.743495 9.826081 3.451810 5.781583 10.434556 9.672337 2.178725 3.919199 5.828864 10.749168 10.879645 10.151234 1.096019 3.439091 2.179349 5.364648 4.719380 8.242102 10.746276 9.406933 2.504680 5.016023 6.699188 6.203090 4.969353 11.505758 10.255284 0.000000 7.820735 8.802022 8.555943 6.354429 5.612004 7.903652 4.734520 7.313572 3.450666 5.131429 7.456479 7.252075 3.915927 2.176202 5.509876 7.455739 7.524255 7.320508 3.438015 1.096132 2.180042 4.997337 5.591105 6.961544 7.803455 7.454302 5.013332 2.508100 6.618883 5.248783 5.335977 7.910364 7.559897 4.346468 0.000000 9.656318 10.675222 10.178690 8.016949 7.105154 10.295461 5.474850 9.433455 3.944596 6.239821 9.747384 9.314617 3.444120 3.445081 6.367704 9.820969 9.935943 9.511144 2.181127 2.183245 1.095827 5.944766 5.934011 8.447201 10.063582 9.312474 4.348038 4.351815 7.422417 6.347061 5.762125 10.381443 9.646768 2.513640 2.514068 0.000000 6.621744 7.504820 7.119486 7.318107 7.230988 1.016048 8.448187 4.791838 8.711478 8.253600 4.556160 4.056177 9.993593 7.884889 9.431224 2.100840 3.372330 2.659652 10.492278 8.503563 9.815596 7.688282 9.414944 8.307585 5.521280 4.788563 10.720717 6.918011 10.005165 9.215502 10.178836 3.701594 2.467043 11.532313 8.113145 10.417570 0.000000 6.622429 7.171245 7.463882 7.270894 7.463874 1.016009 8.946464 4.792215 9.151736 8.503017 4.056297 4.556698 10.478667 8.198869 9.473731 2.101244 2.660033 3.372236 10.922994 8.754673 10.137326 8.352997 9.970898 8.180018 4.787131 5.522559 11.271710 7.161652 10.025495 9.067498 10.277037 2.467925 3.701024 11.993634 8.244985 10.695292 1.742855 0.000000 0.3788395 0.1415425 0.1134410 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= 243 243 243 243 243 MxSgAt= 38 MxSgA2= 38. 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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= 13530 NPrTT= 68387 LenC2= 11310 LenP2D= 34839. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 252 RedAO= T EigKep= 6.24D-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= 237 237 238 238 238 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 0 1 -1292.38595754044 -1292.32016763429 0.065789906150 -1292.79535891679 -0.475191282496 -1292.90738324568 -0.112024328890 -1293.02019711939 -0.112813873717 -1293.03618121131 -0.015984091918 -1293.03784200699 -0.001660795683 -1293.03819828475 -0.000356277755 -1293.03821041688 -0.000012132129 -1293.03821395510 -0.000003538220 -1293.03817691073 0.000037044371 -1293.03817867945 -0.000001768721 -1293.03817736978 0.000001309669 -1293.03817907480 -0.000001705024 -1293.03817910201 -0.000000027211 -1293.03817910375 -0.000000001737 -1293.03817910393 -0.000000000178 -1293.03817910391 0.000000000014 -1293.03817910395 -0.000000000034 -1293.03817910 19 1.289732360766e+03 -6.731115268589e+03 2.298414864150e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 212162 IEndB= 212162 NGot= 498073600 MDV= 497941835 LenX= 497941835 LenY= 497877890 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. -2.80973851e+00 -1.51481996e+00 -1.67488030e+00 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 16 8 8 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.108316563 -0.037442573 -0.024193505 0.137901032 0.009234806 -0.116422558 0.021416853 0.031358740 0.168441700 -0.055819914 0.041327689 -0.010370070 0.037306491 -0.009818190 0.001856360 0.008464391 0.014737072 0.002080556 0.005440807 0.009220485 0.009100345 -0.008430972 -0.014309312 0.000273212 0.007856806 0.025000986 0.002351411 -0.012145791 0.008769770 -0.009667476 0.000483323 -0.008045347 -0.016645559 -0.011487816 -0.006703306 0.014189843 -0.008810051 -0.003594217 -0.011991277 0.003062373 -0.010443799 0.011953272 -0.003049537 0.000429250 0.006157292 -0.021619970 -0.037384689 -0.004405338 0.010302995 0.005123552 -0.015085703 -0.000637703 0.007925497 0.015961965 -0.007125806 -0.002848381 -0.010394824 0.001942082 -0.007403579 0.007169388 -0.005659755 -0.012433082 -0.001077263 0.002522087 -0.000668809 0.004532506 -0.002775972 0.003652636 -0.003978599 0.005225388 -0.001699436 -0.002725194 0.006106936 0.003694426 -0.002161805 0.002828752 0.005379763 0.003921198 -0.000934098 0.006251567 -0.003566987 0.004294360 0.003849151 0.003651312 0.005802509 0.006329986 -0.005318736 0.003547261 -0.005150912 -0.008251922 -0.003544654 0.000921413 -0.002820975 0.000031918 -0.003885204 -0.004649469 -0.003700173 -0.002861363 0.003488609 -0.004377608 -0.001571904 -0.005078756 0.000708298 -0.004738044 0.005221174 -0.003288409 -0.006001312 -0.000549355 -0.002451495 -0.002846735 0.001140261 -0.001068377 -0.003356596 -0.002135029 0.168441700 0.028014461 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1293.12404043992 -1293.12410221574 -0.000061775815 -1293.12410126117 0.000000954566 -1293.12430558096 -0.000204319788 -1293.12430546843 0.000000112531 -1293.12429987923 0.000005589196 -1293.12430970872 -0.000009829490 -1293.12430985865 -0.000000149929 -1293.12430986303 -0.000000004376 -1293.12430986362 -0.000000000597 -1293.12430986367 -0.000000000048 -1293.12430986366 0.000000000016 -1293.12430986 12 1.287641137444e+03 -6.414340956689e+03 2.141891629545e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 212162 IEndB= 212162 NGot= 498073600 MDV= 497941835 LenX= 497941835 LenY= 497877890 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 V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -88.285905 -18.758260 -18.756654 -14.052942 -14.034633 -14.030686 -9.975913 -9.952017 -9.945468 -9.930385 -9.929238 -9.921943 -9.921023 -9.918669 -9.908691 -9.908393 -9.908081 -9.907473 -9.906992 -9.905832 -9.904102 -7.877412 -5.897324 -5.895411 -5.894583 -0.967107 -0.920368 -0.871095 -0.864311 -0.790069 -0.782548 -0.760298 -0.705031 -0.698346 -0.694552 -0.675015 -0.662825 -0.632356 -0.617112 -0.580470 -0.553424 -0.547246 -0.539191 -0.519147 -0.497873 -0.494980 -0.468955 -0.460451 -0.448855 -0.435662 -0.417109 -0.416425 -0.410456 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2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 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1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S 0.74107 1.22732 0.97844 1.00432 1.15039 0.58282 1.79644 1.79794 1.79593 0.20983 0.20915 0.20810 0.68412 0.71059 0.69904 0.46958 0.49976 0.27378 1.13287 0.85889 0.97998 1.01446 1.05000 1.23376 0.97670 0.40896 0.50811 0.38147 1.13288 0.85888 0.98167 1.01487 1.19119 1.16728 0.89745 0.48643 0.46259 0.32750 1.15976 0.83053 0.86040 0.90079 0.86102 1.09667 0.94844 0.16405 0.38477 0.29664 1.15985 0.83019 0.89557 0.75604 0.88119 0.97665 1.02578 -0.00317 0.26592 0.20153 1.15902 0.83141 0.81164 0.75825 1.19458 0.95325 1.00851 0.52373 0.18944 0.25745 1.17423 0.81412 0.72245 0.71615 0.87371 0.92729 0.89415 0.10580 0.24387 0.16574 1.17437 0.81398 0.74471 0.57704 0.89112 0.77592 0.93296 0.24372 -0.06816 -0.00857 1.17443 0.81402 0.75737 0.39118 0.89577 0.88774 0.78681 -0.14363 -0.18255 0.12619 1.17446 0.81413 0.76848 0.35192 0.85484 0.79586 0.87658 -0.01082 0.13685 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0.23323 0.50443 0.26199 0.50333 0.24160 0.50833 0.23627 0.51356 0.25677 0.51349 0.25638 0.51618 0.25789 0.51613 0.25907 0.51591 0.25581 0.49401 0.19150 0.49410 0.19197 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 S O O N N N C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H 0.961389 -0.545205 -0.520737 -0.503075 0.010457 -0.687285 -0.637517 -0.077086 0.492684 0.170922 -0.213961 -0.204872 -0.443345 -0.388866 -0.789988 0.512817 -0.386582 -0.390662 -0.219616 -0.217169 -0.248132 0.251851 0.216172 0.302341 0.277412 0.282136 0.232400 0.252234 0.233583 0.255069 0.255406 0.229669 0.230125 0.225929 0.224804 0.228284 0.314484 0.313931 0.00000 -1.77545359e+00 -2.15518556e+00 -1.11479446e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -4.5128 -5.4779 -0.2834 7.1030 -148.7277 -90.9883 -128.8368 -24.9747 1.5399 -7.1733 -25.8767 31.8626 -5.9858 -24.9747 1.5399 -7.1733 -232.5489 -179.0212 65.3281 20.6158 -53.0926 4.2064 -14.3359 -35.8839 25.7821 -14.1851 -8060.3817 -2571.8993 -828.2259 838.7331 -101.0135 590.4716 127.4246 -241.1953 239.9804 -1818.7949 -1582.7724 -662.8538 201.4468 -114.8458 312.1591 0 -1293.1243099 7.876E-9 1.883E-5 -19.2387209,23.6890474,-4.4503265,-18.5680906,1.1449109,-5.3331701 C01 [X(C15H17N3O2S1)] -1.7754536 -2.1551856 -0.1114794 @ 0.000026850 0.000012662 0.000035248 -0.000014955 -0.000000682 0.000022440 0.000007887 -0.000036963 -0.000046076 -0.000050506 -0.000043175 0.000046779 0.000045618 0.000018291 -0.000053797 -0.000003818 0.000021689 -0.000009677 -0.000034642 -0.000040019 -0.000035871 0.000004314 0.000054512 -0.000010921 0.000014243 0.000034394 0.000032425 -0.000017640 0.000037773 0.000012606 -0.000002253 -0.000027620 0.000004940 -0.000005500 -0.000025714 0.000000735 0.000016087 -0.000009289 0.000000168 -0.000027793 -0.000031077 -0.000019002 -0.000002720 -0.000012486 0.000024247 -0.000003268 -0.000028481 -0.000001432 0.000003061 0.000020471 -0.000008210 -0.000000700 0.000022810 -0.000003003 -0.000001855 -0.000014889 -0.000010796 0.000033661 0.000005162 0.000000870 -0.000013313 0.000025262 0.000012107 -0.000000957 0.000002241 0.000000811 0.000006356 0.000009039 0.000005803 0.000009301 0.000005569 0.000003482 -0.000001539 0.000002874 -0.000000162 0.000001373 -0.000004542 -0.000000079 -0.000001383 0.000001784 0.000002432 0.000001293 0.000006074 0.000002971 0.000010147 -0.000005310 -0.000003616 -0.000001723 0.000005650 -0.000002037 0.000007120 0.000004091 0.000004111 -0.000002852 -0.000001452 -0.000001051 -0.000000843 -0.000005941 -0.000003757 0.000005337 0.000004623 0.000004280 -0.000004612 0.000006234 -0.000001308 0.000003689 0.000001829 0.000000033 -0.000001888 -0.000008570 -0.000004754 -0.000001577 -0.000006822 -0.000000940 286.2443999999998 AuxInfo=1/0/N:15,21,19,20,13,14,17,18,11,12,7,10,9,16,8,6,5,4,2,3,1/E:(3,4)(5,6)(7,8)(9,10)(19,20)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.3,13.3,14.3,15.3,17.2,19.1,20.1/rA:38SO1O1NN2NCC3C3C3C3C3C3C3CC3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:s1;s1;s1;s4;;;s1;s7;s5s7;s8;s8;s9;s9;s10;s6;s11s16;s12s16;s13;s14;s19s20;s7;s7;s4;s11;s12;s13;s14;s15;s15;s15;s17;s18;s19;s20;s21;s6;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2030 CBGUSER 000227006 EM64L-G09RevD.01 8-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 108 C1[X(C15H17N3O2S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 286.2443999999998 0 1 AuxInfo=1/0/N:15,21,19,20,13,14,17,18,11,12,7,10,9,16,8,6,5,4,2,3,1/E:(3,4)(5,6)(7,8)(9,10)(19,20)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.3,13.3,14.3,15.3,17.2,19.1,20.1/rA:38SO1O1NN2NCC3C3C3C3C3C3C3CC3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:s1;s1;s1;s4;;;s1;s7;s5s7;s8;s8;s9;s9;s10;s6;s11s16;s12s16;s13;s14;s19s20;s7;s7;s4;s11;s12;s13;s14;s15;s15;s15;s17;s18;s19;s20;s21;s6;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-27391.inp" -scrdir="/scratch/" chk=000227006-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 000227006 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 32 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000123 0.000035 0.086138 0.027978 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.457164e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1691.6838952125 252 584 252 80 80 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 38 38 38 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 286.2443999999998 AuxInfo=1/0/N:15,21,19,20,13,14,17,18,11,12,7,10,9,16,8,6,5,4,2,3,1/E:(3,4)(5,6)(7,8)(9,10)(19,20)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.3,13.3,14.3,15.3,17.2,19.1,20.1/rA:38SO1O1NN2NCC3C3C3C3C3C3C3CC3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:s1;s1;s1;s4;;;s1;s7;s5s7;s8;s8;s9;s9;s10;s6;s11s16;s12s16;s13;s14;s19s20;s7;s7;s4;s11;s12;s13;s14;s15;s15;s15;s17;s18;s19;s20;s21;s6;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.629030 0.000000 1.627766 2.845989 0.000000 1.942582 2.764459 2.950050 0.000000 2.756697 3.983376 3.185710 1.383372 0.000000 6.042149 6.778878 6.732846 6.737170 6.812351 0.000000 5.111505 6.372198 5.121522 3.710137 2.417406 8.235979 0.000000 1.852597 2.862189 2.828697 2.947769 3.409751 4.189736 5.564399 0.000000 6.234691 7.420930 6.469253 4.673187 3.505648 8.521220 1.530328 6.419110 0.000000 3.991743 5.051894 4.307755 2.339007 1.319531 7.872424 1.518824 4.704073 2.548163 0.000000 2.811750 3.152983 4.088352 3.639303 4.334419 3.728086 6.494029 1.407028 7.138997 5.534923 0.000000 2.810407 4.109258 3.097312 3.773530 3.735799 3.728408 5.469480 1.406817 6.313129 4.973789 2.471799 0.000000 7.547108 8.697053 7.682943 5.940404 4.793479 9.851673 2.565999 7.822469 1.417134 3.684866 8.551518 7.687432 0.000000 6.246119 7.373999 6.754495 4.716084 3.729657 7.661485 2.559348 6.085430 1.419579 3.100189 6.575255 6.009659 2.440131 0.000000 4.708240 5.355225 5.223780 2.847298 2.501100 8.948479 2.626465 5.654295 3.196076 1.516918 6.277518 6.188929 3.991568 3.730936 0.000000 4.652774 5.435203 5.390878 5.415292 5.565863 1.389405 7.190731 2.800332 7.635180 6.698080 2.460826 2.460955 9.014424 6.900240 7.760509 0.000000 4.118794 4.535980 5.214265 4.850691 5.331599 2.446272 7.246556 2.415565 7.712495 6.478969 1.404581 2.840814 9.118295 6.963540 7.316126 1.429803 0.000000 4.117762 5.244437 4.481696 4.951250 4.857724 2.446120 6.345860 2.415089 6.955577 6.006815 2.840047 1.404752 8.313970 6.431922 7.239446 1.429091 2.465799 0.000000 8.657863 9.760482 8.925545 7.000164 5.929829 10.370356 3.868875 8.765441 2.462324 4.867827 9.350884 8.626557 1.414524 2.823191 5.029493 9.667249 9.784379 9.094857 0.000000 7.546080 8.597824 8.136045 5.991505 5.103882 8.313028 3.861371 7.252652 2.460385 4.437687 7.580445 7.167222 2.819802 1.412098 4.821654 7.728575 7.810108 7.409026 2.443885 0.000000 8.661417 9.720135 9.128557 7.025881 6.062362 9.675126 4.379032 8.520420 2.848769 5.176977 8.925151 8.403225 2.449852 2.451640 5.385006 9.095965 9.203593 8.698019 1.413246 1.415397 0.000000 4.869423 6.305841 4.701304 3.827653 2.444325 7.568519 1.105337 5.107129 2.179094 2.128244 6.148177 4.765288 3.252735 2.907992 3.519978 6.560377 6.799496 5.582506 4.474942 4.227829 4.870403 0.000000 5.691819 6.907433 5.475385 4.355740 3.139858 9.230084 1.108353 6.374004 2.162679 2.153239 7.387073 6.270579 2.628234 3.459447 2.901815 8.155771 8.215049 7.229111 4.040563 4.622586 4.858702 1.782930 0.000000 2.424759 2.744646 3.317105 1.045534 2.097570 7.690040 4.120284 3.789895 5.109557 2.637890 4.382993 4.712987 6.245243 5.300356 2.627471 6.355745 5.674860 5.932265 7.329832 6.539067 7.460825 4.431368 4.572112 0.000000 2.925021 2.702414 4.411740 3.617731 4.595689 4.626072 6.862915 2.174734 7.499593 5.720639 1.094700 3.454837 8.885391 6.951496 6.211741 3.461499 2.183881 3.934350 9.675672 7.931332 9.254635 6.674285 7.719552 4.147427 0.000000 2.920262 4.414752 2.634356 3.848223 3.550098 4.627438 5.052176 2.172736 6.056344 4.725162 3.453514 1.094246 7.364996 5.981220 6.049702 3.462106 3.934631 2.185471 8.407230 7.221603 8.348798 4.242302 5.723349 4.737449 4.342368 0.000000 7.831017 8.982181 7.784351 6.276986 5.110759 10.595954 2.768106 8.299896 2.177650 3.940731 9.142404 8.151678 1.097409 3.435631 4.173732 9.694546 9.803884 8.888259 2.178204 3.917205 3.441980 3.472657 2.365768 6.472679 9.463578 7.707143 0.000000 5.416291 6.540287 6.056444 4.016730 3.153335 6.635077 2.751506 5.085426 2.176695 2.903345 5.509542 5.052507 3.433016 1.096829 3.713504 5.839731 5.868161 5.440772 3.920019 2.179920 3.445788 2.872765 3.816098 4.735261 5.917800 5.148123 4.340307 0.000000 4.599557 5.057232 4.996694 2.937022 2.884435 9.491605 3.347542 5.862353 4.167576 2.182212 6.538073 6.496186 4.870798 4.810845 1.110550 8.228918 7.708206 7.672009 5.978128 5.926152 6.441209 4.150923 3.371257 2.362940 6.376554 6.297206 4.861304 4.747410 0.000000 4.720216 5.156613 5.556615 2.791408 2.821313 8.646641 3.383009 5.514969 3.662607 2.175242 5.895730 6.215557 4.532737 3.798460 1.107370 7.493992 6.901116 7.174580 5.354857 4.745189 5.449593 4.198572 3.870280 2.575536 5.706556 6.270889 4.910825 3.631243 1.783931 0.000000 5.773532 6.454561 6.186505 3.922430 3.390648 9.746582 2.684007 6.651711 2.893182 2.170937 7.277214 7.081740 3.317588 3.625511 1.100984 8.617823 8.244202 8.071515 4.288551 4.528192 4.814586 3.747448 2.730897 3.720939 7.242704 6.890008 3.411283 3.923790 1.788917 1.788642 0.000000 4.979803 5.131860 6.189003 5.610467 6.194789 2.688099 8.100483 3.412729 8.453159 7.280987 2.168210 3.936838 9.840640 7.593614 7.987625 2.191308 1.096043 3.459782 10.410979 8.314034 9.724699 7.725356 9.096519 6.358548 2.517131 5.030624 10.582148 6.500540 8.394065 7.449850 8.902659 0.000000 4.978501 6.214143 5.072620 5.762670 5.459199 2.687542 6.625516 3.412241 7.193193 6.522336 3.936067 2.168192 8.482031 6.708092 7.860614 2.190283 3.459659 1.096026 9.233677 7.632065 8.858127 5.741174 7.465931 6.760803 5.030357 2.519657 9.033845 5.801082 8.333330 7.891770 8.615238 4.367095 0.000000 9.652160 10.742026 9.854793 7.978246 6.904724 11.437279 4.743494 9.826081 3.451810 5.781583 10.434556 9.672337 2.178725 3.919199 5.828863 10.749168 10.879645 10.151234 1.096019 3.439091 2.179349 5.364647 4.719380 8.242101 10.746276 9.406933 2.504679 5.016023 6.699188 6.203091 4.969353 11.505758 10.255284 0.000000 7.820735 8.802022 8.555943 6.354429 5.612004 7.903652 4.734520 7.313572 3.450666 5.131429 7.456479 7.252075 3.915927 2.176201 5.509876 7.455739 7.524255 7.320508 3.438014 1.096132 2.180042 4.997337 5.591105 6.961544 7.803455 7.454302 5.013332 2.508100 6.618883 5.248783 5.335977 7.910364 7.559897 4.346468 0.000000 9.656318 10.675223 10.178691 8.016949 7.105154 10.295461 5.474850 9.433456 3.944596 6.239821 9.747384 9.314617 3.444120 3.445081 6.367704 9.820970 9.935943 9.511144 2.181127 2.183246 1.095827 5.944766 5.934011 8.447201 10.063582 9.312474 4.348038 4.351816 7.422417 6.347062 5.762126 10.381443 9.646769 2.513640 2.514068 0.000000 6.621745 7.504820 7.119486 7.318108 7.230988 1.016048 8.448187 4.791838 8.711478 8.253599 4.556159 4.056177 9.993593 7.884890 9.431224 2.100840 3.372330 2.659652 10.492278 8.503563 9.815596 7.688282 9.414944 8.307585 5.521280 4.788563 10.720718 6.918010 10.005165 9.215502 10.178836 3.701594 2.467043 11.532313 8.113146 10.417571 0.000000 6.622429 7.171245 7.463881 7.270894 7.463874 1.016009 8.946464 4.792215 9.151736 8.503016 4.056297 4.556698 10.478667 8.198870 9.473731 2.101244 2.660034 3.372236 10.922994 8.754673 10.137327 8.352997 9.970898 8.180018 4.787131 5.522559 11.271710 7.161651 10.025495 9.067498 10.277037 2.467925 3.701024 11.993635 8.244986 10.695293 1.742855 0.000000 C15H17N3O2S C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 286.2443999999998 AuxInfo=1/0/N:15,21,19,20,13,14,17,18,11,12,7,10,9,16,8,6,5,4,2,3,1/E:(3,4)(5,6)(7,8)(9,10)(19,20)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.3,13.3,14.3,15.3,17.2,19.1,20.1/rA:38SO1O1NN2NCC3C3C3C3C3C3C3CC3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:s1;s1;s1;s4;;;s1;s7;s5s7;s8;s8;s9;s9;s10;s6;s11s16;s12s16;s13;s14;s19s20;s7;s7;s4;s11;s12;s13;s14;s15;s15;s15;s17;s18;s19;s20;s21;s6;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3788395 0.1415425 0.1134410 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= 13530 NPrTT= 68387 LenC2= 11310 LenP2D= 34839. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 252 RedAO= T EigKep= 6.24D-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= 237 237 238 238 238 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 0 1 -1292.44692447119 -1292.01341766801 0.433506803179 -1292.49242716387 -0.479009495862 -1292.61471658226 -0.122289418395 -1293.03839762613 -0.423681043866 -1293.03887330901 -0.000475682880 -1293.11599010487 -0.077116795857 -1293.12277337115 -0.006783266279 -1293.12398248233 -0.001209111184 -1293.12426476083 -0.000282278499 -1293.12428463834 -0.000019877510 -1293.12428952345 -0.000004885110 -1293.12426441133 0.000025112122 -1293.12426290732 0.000001504010 -1293.12426469719 -0.000001789874 -1293.12426474841 -0.000000051218 -1293.12426492719 -0.000000178785 -1293.12426494630 -0.000000019103 -1293.12426494696 -0.000000000667 -1293.12426494702 -0.000000000052 -1293.12426494706 -0.000000000046 -1293.12426495 21 1.287641363394e+03 -6.414341516903e+03 2.141891993350e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=516428971. IVT= 212578 IEndB= 212578 NGot= 939524096 MDV= 431192138 LenX= 431192138 LenY= 431128193 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= 38. Will process 39 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111 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= 939523460 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=516227754. 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 117 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 114 vectors produced by pass 0 Test12= 1.38D-14 1.00D-09 XBig12= 5.84D+02 1.29D+01. AX will form 114 AO Fock derivatives at one time. 114 vectors produced by pass 1 Test12= 1.38D-14 1.00D-09 XBig12= 2.64D+02 3.55D+00. 114 vectors produced by pass 2 Test12= 1.38D-14 1.00D-09 XBig12= 6.47D-01 1.58D-01. 114 vectors produced by pass 3 Test12= 1.38D-14 1.00D-09 XBig12= 3.67D-04 2.72D-03. 88 vectors produced by pass 4 Test12= 1.38D-14 1.00D-09 XBig12= 6.27D-08 2.28D-05. 12 vectors produced by pass 5 Test12= 1.38D-14 1.00D-09 XBig12= 4.09D-12 2.36D-07. 3 vectors produced by pass 6 Test12= 1.38D-14 1.00D-09 XBig12= 1.42D-15 3.71D-09. InvSVY: IOpt=1 It= 1 EMax= 2.84D-14 Solved reduced A of dimension 559 with 117 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 229.57 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 278.203 -18.801 242.236 11.964 -8.940 168.263 474.431 -24.854 473.230 46.980 -31.884 398.232 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3169.800S Mon Jan 8 12:59:47 2018 -88.28590 -18.75825 -18.75665 -14.05294 -14.03463 -14.03067 -9.97590 -9.95201 -9.94547 -9.93038 -9.92923 -9.92193 -9.92102 -9.91868 -9.90869 -9.90839 -9.90809 -9.90748 -9.90700 -9.90583 -9.90411 -7.87741 -5.89732 -5.89541 -5.89458 -0.96710 -0.92036 -0.87109 -0.86430 -0.79006 -0.78255 -0.76030 -0.70503 -0.69834 -0.69455 -0.67502 -0.66282 -0.63236 -0.61711 -0.58047 -0.55342 -0.54725 -0.53919 -0.51915 -0.49786 -0.49497 -0.46895 -0.46045 -0.44885 -0.43566 -0.41711 -0.41642 -0.41045 -0.40712 -0.39634 -0.39332 -0.38797 -0.38115 -0.37397 -0.36559 -0.36325 -0.36192 -0.34840 -0.34186 -0.32767 -0.32428 -0.31573 -0.30421 -0.29973 -0.29727 -0.25785 -0.24603 -0.24241 -0.23385 -0.23304 -0.22779 -0.22400 -0.22187 -0.20123 -0.19595 -0.09124 -0.06162 -0.05369 -0.04525 -0.04110 -0.02767 -0.00892 0.01857 0.02610 0.04415 0.06070 0.08779 0.08985 0.09026 0.09579 0.09680 0.10035 0.11804 0.12825 0.13025 0.13688 0.14109 0.14397 0.14441 0.14801 0.15684 0.15918 0.16204 0.16533 0.17031 0.18384 0.19172 0.20614 0.20842 0.21249 0.22121 0.23533 0.23884 0.25701 0.26167 0.26667 0.27060 0.27917 0.28736 0.29295 0.30383 0.31714 0.32246 0.32424 0.32608 0.33141 0.33295 0.34163 0.34475 0.35186 0.35948 0.36571 0.36833 0.37213 0.37659 0.38282 0.38347 0.39271 0.39745 0.39916 0.40647 0.40799 0.40875 0.42020 0.42190 0.42745 0.43992 0.44675 0.45490 0.45626 0.47017 0.47828 0.48359 0.49168 0.50045 0.50240 0.50792 0.52245 0.52819 0.55575 0.56874 0.59219 0.59819 0.60985 0.61158 0.61504 0.62605 0.62646 0.63587 0.64423 0.65304 0.66226 0.67058 0.70238 0.71205 0.71861 0.72587 0.74632 0.75360 0.78079 0.79550 0.80373 0.81927 0.83251 0.85251 0.88622 0.89918 0.90718 0.90827 0.91585 0.92160 0.93979 0.95091 0.96331 0.98258 0.99413 1.00414 1.01107 1.02260 1.03625 1.04243 1.07099 1.09101 1.09548 1.10995 1.11951 1.14098 1.16558 1.17655 1.18583 1.20656 1.24990 1.29318 1.32371 1.34071 1.36625 1.38755 1.43430 1.45775 1.46421 1.49063 1.57002 5.08421 5.09326 5.14706 7.41002 22.25977 22.30154 22.48483 22.51871 22.54341 22.55465 22.55783 22.61206 22.61984 22.63694 22.66982 22.67935 22.68987 22.75816 22.77420 31.40705 31.47102 31.51336 41.44336 41.45528 191.65183 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 S O O N N N C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H 0.961493 -0.545206 -0.520807 -0.503110 0.010405 -0.687415 -0.637319 -0.076948 0.492534 0.170947 -0.214060 -0.204989 -0.443309 -0.388788 -0.789870 0.512970 -0.386732 -0.390521 -0.219626 -0.217203 -0.248113 0.251803 0.216118 0.302342 0.277435 0.282153 0.232383 0.252215 0.233559 0.255035 0.255379 0.229722 0.230082 0.225929 0.224820 0.228282 0.314483 0.313928 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 S O O N N N C C C C C C C C C C C C C C C 0.961493 -0.545206 -0.520807 -0.200768 0.010405 -0.059004 -0.169399 -0.076948 0.492534 0.170947 0.063375 0.077164 -0.210927 -0.136573 -0.045897 0.512970 -0.157009 -0.160439 0.006303 0.007617 -0.019831 0.00000 7.62614466e-01 2.64914196e+00 -4.58470543e-01 2.78203116e+02 -1.88013081e+01 2.42235650e+02 1.19643567e+01 -8.93992440e+00 1.68263285e+02 -8.3048 -1.8089 -0.0008 -0.0007 0.0006 4.2379 10.8150 17.6356 27.5755 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 10.5479 17.4571 27.5460 35.4048 38.7725 65.8576 80.0261 96.0353 106.8516 131.5731 142.7521 187.9664 197.7430 224.3236 230.7197 270.2311 299.8782 311.9937 353.8105 362.9211 392.3671 402.9104 404.9690 408.3804 413.8322 423.7080 427.7367 439.9871 467.7855 506.7558 522.9063 581.1072 601.7491 610.7875 617.5064 622.6736 706.3071 720.4134 729.0175 769.7209 800.7027 804.4386 811.6807 816.7258 834.0603 841.3988 857.0358 901.2693 934.6197 946.4513 955.2990 965.6198 969.1738 979.7341 983.6653 990.1077 996.9256 1016.2424 1022.4203 1026.6476 1053.1869 1058.0011 1085.5470 1130.9751 1171.3133 1182.0664 1184.1847 1187.5450 1203.2659 1269.6823 1288.9532 1299.9755 1301.3842 1321.7299 1332.9420 1381.9525 1388.8087 1400.4305 1435.3959 1439.4283 1449.8500 1463.3761 1467.4805 1483.0155 1490.3651 1582.8563 1586.7649 1595.1772 1613.0830 1614.7996 1648.7335 2955.8058 2981.8852 3032.6768 3052.0126 3105.6556 3114.5181 3120.2423 3133.3615 3134.0575 3136.6308 3143.8104 3162.1264 3163.3018 3169.6518 3235.4206 3562.9292 3702.0014 5.7711 4.1027 4.0232 3.7776 4.8184 4.9340 1.9341 4.1283 1.7643 6.8828 5.2342 7.0128 7.4492 3.8598 7.5294 5.1684 5.2809 5.9715 3.3157 2.1391 3.8005 5.6598 2.8263 1.0139 2.9560 1.5203 5.1816 3.4650 2.9500 4.3524 2.8229 3.1732 4.9212 4.0178 6.0361 6.9063 1.9721 2.8445 2.1442 2.1987 7.4997 3.5646 6.1751 1.2598 1.8721 2.6195 1.2476 1.5803 1.6387 10.9994 1.3801 1.6490 1.6639 1.3858 4.5920 6.1838 1.3171 1.5442 1.4386 2.2112 2.4563 2.3160 1.6526 1.1935 1.0583 1.2401 1.1706 1.1146 2.4357 2.1938 1.3357 1.2979 1.7034 2.6128 1.3450 7.9413 1.2117 5.6224 3.7458 1.9967 1.1510 1.0872 1.0636 2.2074 2.9413 7.8901 7.3994 6.1881 6.0741 4.8241 1.2254 1.0422 1.0621 1.0933 1.0982 1.0969 1.0870 1.0865 1.0913 1.0892 1.0894 1.0961 1.1015 1.0959 1.0960 1.0738 1.0452 1.1040 0.0004 0.0007 0.0018 0.0028 0.0043 0.0126 0.0073 0.0224 0.0119 0.0702 0.0628 0.1460 0.1716 0.1144 0.2361 0.2224 0.2798 0.3425 0.2446 0.1660 0.3447 0.5413 0.2731 0.0996 0.2983 0.1608 0.5586 0.3952 0.3803 0.6585 0.4548 0.6313 1.0499 0.8831 1.3561 1.5777 0.5797 0.8698 0.6714 0.7675 2.8329 1.3591 2.3970 0.4951 0.7673 1.0926 0.5399 0.7563 0.8434 5.8052 0.7421 0.9059 0.9208 0.7837 2.6178 3.5717 0.7713 0.9396 0.8860 1.3731 1.6052 1.5274 1.1474 0.8995 0.8555 1.0209 0.9672 0.9262 2.0778 2.0837 1.3074 1.2923 1.6997 2.6893 1.4079 8.9357 1.3770 6.4967 4.5471 2.4375 1.4255 1.3717 1.3495 2.8604 3.8492 11.6470 10.9767 9.2774 9.3120 7.4114 1.9626 5.3646 5.5640 5.9244 6.0271 6.2332 6.2124 6.2324 6.3126 6.3035 6.3149 6.3827 6.4891 6.4608 6.4877 6.6229 7.8177 8.9144 1.0452 2.0890 0.3286 0.5129 1.9608 1.3505 1.4612 0.6377 0.5124 0.4429 0.8086 3.6384 0.9396 5.1930 11.6968 14.1539 22.9255 2.1229 13.9147 1.8203 22.3112 31.4501 0.3334 0.6959 0.1841 150.6125 16.2723 284.0836 17.5273 5.5111 35.5348 18.6096 1.9232 46.7531 0.8977 0.4459 40.4740 8.3010 100.6199 81.5564 56.8005 7.6343 61.7010 0.4453 68.4669 74.6104 0.2098 9.3664 4.6098 73.2347 0.8751 3.5581 1.2283 0.0878 7.5089 0.4587 0.3657 1.2595 1.5716 7.8560 48.3258 22.5566 15.8464 13.4113 0.5278 28.5641 24.3178 1.4801 1.4560 9.5050 5.8952 5.9509 22.1422 67.8469 2.4108 0.3212 36.6318 4.3179 2.0323 4.1739 22.0916 28.4448 13.9315 23.4413 68.0494 29.7495 8.3615 2.8726 9.4706 166.8907 263.8991 14.7620 22.6445 17.9097 7.1626 14.7783 8.1950 1.6030 10.6270 13.8217 14.1852 40.4544 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