Gaussian 09 GINC-KIMIK2161 CBGUSER 000113625 EM64L-G09RevD.01 8-Aug-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 362.25929999999977 0 1 AuxInfo=1/0/N:25,26,23,24,19,20,15,16,22,18,13,17,14,21,8,9,10,6,7,12,11,2,3,4,5,1/E:(1,2)(5,6)(7,8)(22,23)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.2,16.2,17.2,20.2,22.1,23.1/rA:45SO1O1OONNN2N2N2NN2C3C3C3C3C3C3C3C3C3C3CCCCHHHHHHHHHHHHHHHHHHH/rB:s1;s1;;;s1;s1;;;;;s10s11;s6;s7s8;s13;s13;s4s14;s10;s15s18;s16s18;s5s9s17;s8s9;s4;s5;s11;s11;s6;s7;s15;s16;s19;s20;s22;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-7007.inp" -scrdir="/scratch/" chk=000113625.chk nprocshared=12 mem=21GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000113625 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 32 16 16 16 16 14 14 14 14 14 14 14 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 1 1 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 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 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 2 2 2 2 2 2 2 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 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 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 R40 R41 R42 R43 R44 R45 R46 1 1 1 1 4 4 5 5 6 6 7 7 8 8 9 9 10 10 11 11 11 13 13 14 15 15 16 16 17 18 18 19 20 22 23 23 23 24 24 24 25 25 25 26 26 26 2 3 6 7 17 23 21 24 13 27 14 28 14 22 21 22 12 18 12 25 26 15 16 17 19 29 20 30 21 19 20 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 1.4519 1.4522 1.733 1.7092 1.3535 1.4303 1.3702 1.4227 1.4276 1.0285 1.4438 1.0291 1.3431 1.3468 1.3492 1.3466 1.2501 1.3988 1.37 1.4489 1.4528 1.3949 1.3949 1.3725 1.3949 1.087 1.3949 1.0863 1.3799 1.3949 1.3947 1.0869 1.0869 1.0831 1.0937 1.0938 1.095 1.0952 1.0941 1.0952 1.0933 1.0934 1.0941 1.0928 1.0939 1.0933 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 2 2 2 3 3 6 17 21 1 1 13 1 1 14 14 21 12 12 12 25 10 6 6 15 7 7 8 13 13 19 13 13 20 4 4 14 10 10 19 15 15 18 16 16 18 5 5 9 8 8 9 4 4 4 34 34 35 5 5 5 37 37 38 11 11 11 40 40 41 11 11 11 43 43 44 1 1 1 1 1 1 4 5 6 6 6 7 7 7 8 9 10 11 11 11 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 23 23 23 23 23 23 24 24 24 24 24 24 25 25 25 25 25 25 26 26 26 26 26 26 3 6 7 6 7 7 23 24 13 27 27 14 28 28 22 22 18 25 26 26 11 15 16 16 8 17 17 19 29 29 20 30 30 14 21 21 19 20 20 18 31 31 18 32 32 9 17 17 9 33 33 34 35 36 35 36 36 37 38 39 38 39 39 40 41 42 41 42 42 43 44 45 44 45 45 119.2003 108.6194 109.515 108.6552 107.4368 102.0584 117.3491 116.7395 117.3222 115.4268 114.7882 122.9788 115.522 112.7963 114.4077 114.951 109.9563 115.6748 122.4677 118.5784 114.3811 119.9939 120.0131 119.9929 115.0909 120.0968 124.8124 120.0026 120.9037 119.0874 120.0065 120.5475 119.444 122.9366 121.9345 115.1289 119.9902 120.0032 120.0066 119.9958 119.449 120.5547 119.9955 119.4234 120.581 116.5722 119.6725 123.7553 126.9447 116.5208 116.5345 108.0232 109.4013 112.4843 108.3791 108.4754 109.9715 111.0337 107.8783 111.0451 107.9063 110.9206 107.9023 108.9653 109.2965 109.9337 110.0025 109.7696 108.862 111.1841 109.1852 108.7324 108.1117 109.9916 109.6182 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D87 2 2 3 3 7 7 2 2 3 3 6 6 23 23 17 17 17 24 24 21 21 21 1 1 27 27 1 1 28 28 22 22 14 14 22 22 21 21 18 12 12 25 26 12 12 12 26 26 26 12 12 12 25 25 25 6 6 16 16 6 6 15 15 7 7 8 8 13 13 29 29 13 13 30 30 4 4 14 14 10 10 20 20 10 10 19 19 1 1 1 1 1 1 1 1 1 1 1 1 4 4 4 4 4 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 18 6 6 6 6 6 6 7 7 7 7 7 7 17 17 23 23 23 21 21 24 24 24 13 13 13 13 14 14 14 14 14 14 22 22 21 21 22 22 12 18 18 12 12 25 25 25 25 25 25 26 26 26 26 26 26 15 15 15 15 16 16 16 16 17 17 17 17 19 19 19 19 20 20 20 20 21 21 21 21 19 19 19 19 20 20 20 20 13 27 13 27 13 27 14 28 14 28 14 28 14 21 34 35 36 9 17 37 38 39 15 16 15 16 8 17 8 17 7 17 9 33 5 17 8 33 11 19 20 10 10 40 41 42 40 41 42 43 44 45 43 44 45 19 29 19 29 20 30 20 30 4 21 4 21 18 31 18 31 18 32 18 32 5 9 5 9 15 31 15 31 16 32 16 32 -166.7921 53.0209 -35.7129 -175.8998 77.586 -62.601 -56.5316 158.2204 172.6362 27.3882 58.4352 -86.8128 119.9944 -59.9514 -141.2196 100.9974 -21.5279 -0.0126 -179.9937 -61.9472 -179.9923 61.961 72.009 -107.9916 -147.5558 32.4436 30.9527 -149.0552 177.036 -2.9719 179.9996 0.008 0.0127 179.9702 -179.9994 -0.019 -0.0073 -179.9648 -179.923 -89.9834 89.9932 -170.7739 30.0028 -91.0418 148.7233 29.2946 69.0324 -51.2025 -170.6312 -40.6278 -159.8275 80.6101 160.7219 41.5222 -78.0402 -179.9908 0.9285 0.0098 -179.0709 -180.0 -0.5113 -0.0006 179.4881 0.0289 179.9781 -179.9798 -0.0306 -0.0132 -179.7674 179.0841 -0.6701 -0.0052 179.8994 -179.4995 0.4051 -0.0341 179.9861 -179.9839 0.0364 179.9841 -0.2644 0.0075 179.759 -179.9749 0.1216 0.0017 -179.9018 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 218 270 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 45 45 45 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= 19701 NPrTT= 100283 LenC2= 15764 LenP2D= 47496. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 306 RedAO= T EigKep= 5.52D-04 NBF= 306 NBsUse= 306 1.00D-06 EigRej= -1.00D+00 NBFU= 306 Using GEDIIS/GDIIS optimizer. local minimum Step number 32 out of a maximum of 218 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00197 0.00217 0.00332 0.00562 0.00990 0.01076 0.01119 0.01175 0.01293 0.01374 0.01659 0.01908 0.02051 0.02066 0.02119 0.02148 0.02156 0.02157 0.02161 0.02164 0.02177 0.02195 0.02325 0.02374 0.02394 0.02434 0.02556 0.02742 0.03515 0.03961 0.04508 0.05348 0.05799 0.07460 0.07544 0.07654 0.07820 0.09390 0.10184 0.10248 0.10299 0.10793 0.10832 0.11176 0.11630 0.13720 0.15435 0.15890 0.15969 0.15983 0.15990 0.15995 0.15999 0.16006 0.16011 0.16018 0.16032 0.16053 0.16067 0.16087 0.16238 0.16271 0.16737 0.17813 0.18691 0.21988 0.22554 0.23071 0.23590 0.23966 0.24165 0.24522 0.24861 0.24990 0.25092 0.25137 0.25198 0.25488 0.25901 0.26063 0.28626 0.29823 0.33910 0.34091 0.34219 0.34240 0.34312 0.34324 0.34358 0.34396 0.34418 0.34435 0.34491 0.34582 0.35057 0.35164 0.35185 0.35221 0.35319 0.35631 0.37245 0.38114 0.38363 0.38830 0.41315 0.41857 0.42254 0.42513 0.42822 0.43136 0.43941 0.46180 0.46327 0.46448 0.46831 0.46897 0.47591 0.48849 0.50885 0.51740 0.52443 0.53535 0.55988 0.56518 0.58248 0.59404 0.64032 0.88047 0.94307 RFO step: Lambda=-1.54524105D-07. 1 2 3 0.00143191 0.00000160 0.00000000 0.00000127 0.00000040 0.00000040 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 R40 R41 R42 R43 R44 R45 R46 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 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 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 D87 3.05726 3.06594 4.03975 3.65638 2.64383 2.79848 2.62131 2.80061 2.63284 1.99872 2.59836 1.94223 2.61109 2.56636 2.58118 2.56468 2.51059 2.67821 2.55660 2.77067 2.78635 2.70991 2.72074 2.71111 2.64071 2.06691 2.63767 2.07266 2.67791 2.69928 2.70929 2.06801 2.06668 2.06649 2.07879 2.08014 2.09052 2.08308 2.07833 2.08295 2.09048 2.08994 2.07881 2.08697 2.08057 2.08851 2.07364 1.93606 1.89476 1.94674 1.77490 1.81097 2.07402 2.03417 1.95421 1.61446 1.97439 2.10196 2.00296 2.06900 2.03931 2.03987 1.97812 2.02812 2.13740 2.11748 1.96848 2.06910 2.14282 2.07077 2.07291 2.09327 2.11670 2.10063 2.06571 2.11684 2.10989 2.06954 2.10349 2.01737 2.23395 2.02913 2.01132 2.18903 2.08278 2.10699 2.11641 2.05976 2.09406 2.11218 2.07683 2.07585 2.07004 2.13720 2.20376 2.03891 2.04050 1.82487 1.93229 1.92257 1.93875 1.92254 1.92098 1.93052 1.81631 1.92670 1.94351 1.90374 1.94219 1.93609 1.93455 1.88471 1.89505 1.90588 1.90727 1.92395 1.89407 1.92825 1.92537 1.86939 1.92306 -2.92131 1.33381 -0.56717 -2.59524 1.33042 -0.69765 -1.12781 1.52158 2.95520 -0.67860 0.93247 -2.70133 2.48686 -0.73792 -3.10642 1.08755 -1.04123 0.04168 -3.08523 -1.07654 3.11766 1.03215 1.34700 -1.82887 -3.14005 -0.03273 -0.44402 2.72401 -3.07524 0.09279 -3.13220 -0.01742 0.00362 -3.13166 -3.10897 0.01735 -0.00339 3.13188 3.11675 3.09347 -0.05865 3.11617 -0.00540 -2.06837 2.10815 0.01950 1.05344 -1.05322 3.14131 -0.99518 -3.10551 1.06757 2.16744 0.05712 -2.05300 3.08438 -0.05449 -0.02438 3.11995 -3.05303 0.06385 0.05426 -3.11205 -0.07034 -3.13885 3.09837 0.02986 -0.01236 3.13765 3.12643 -0.00675 -0.04663 3.11221 3.12016 -0.00418 0.03844 -3.08793 3.09637 -0.03000 -3.13089 0.00256 0.02055 -3.12919 -3.12158 0.00311 0.00908 3.13377 0.00011 -0.00002 -0.00003 0.00001 -0.00011 -0.00008 0.00001 -0.00008 -0.00001 -0.00007 0.00000 0.00001 0.00008 -0.00005 -0.00008 0.00005 0.00000 0.00000 0.00004 0.00000 0.00000 -0.00002 -0.00002 0.00001 0.00000 0.00000 0.00001 -0.00002 0.00003 -0.00002 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00002 0.00000 0.00002 -0.00001 0.00000 -0.00003 0.00003 0.00000 -0.00002 0.00002 -0.00001 0.00005 -0.00005 0.00000 -0.00001 0.00000 0.00002 -0.00001 0.00000 0.00001 0.00003 -0.00001 0.00000 0.00001 -0.00001 0.00002 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00004 -0.00002 -0.00002 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00002 -0.00005 0.00003 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 0.00001 -0.00001 -0.00001 0.00001 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0.00003 0.00008 0.00000 0.00005 -0.00005 -0.00007 0.00004 0.00002 -0.00007 -0.00002 -0.00009 -0.00004 -0.00027 0.00012 -0.00034 0.00005 0.00012 0.00013 0.00004 0.00005 -0.00006 -0.00011 0.00002 -0.00003 0.00029 0.00008 0.00036 0.00001 -0.00036 -0.00024 0.00001 -0.00022 0.00002 -0.00019 0.00011 0.00006 0.00015 -0.00011 -0.00019 0.00012 0.00009 0.00000 -0.00002 0.00004 0.00006 -0.00001 -0.00005 -0.00003 0.00000 -0.00001 0.00004 -0.00004 0.00018 -0.00003 0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00003 -0.00001 0.00002 -0.00005 0.00001 -0.00001 0.00002 -0.00001 -0.00004 0.00005 0.00018 0.00022 -0.00008 -0.00016 -0.00030 0.00049 0.00001 -0.00015 0.00013 -0.00014 0.00010 -0.00098 -0.00003 -0.00003 0.00001 0.00000 0.00001 0.00002 -0.00001 0.00001 -0.00007 0.00003 0.00004 -0.00020 0.00012 0.00008 0.00000 0.00000 -0.00001 -0.00006 0.00004 0.00002 0.00007 0.00008 -0.00014 0.00000 0.00000 0.00001 -0.00002 -0.00001 0.00004 0.00003 -0.00004 0.00001 0.00006 -0.00016 0.00010 -0.00001 0.00008 -0.00007 -0.00003 0.00006 0.00010 0.00004 -0.00003 -0.00012 0.00004 0.00009 0.00007 -0.00007 -0.00009 -0.00003 -0.00011 0.00005 -0.00002 0.00004 0.00007 -0.00004 0.00006 -0.00003 -0.00013 0.00001 0.00000 0.00008 -0.00054 -0.00041 -0.00036 -0.00023 -0.00073 -0.00059 0.00085 -0.00108 0.00076 -0.00116 0.00101 -0.00092 0.00141 0.00148 0.00074 0.00068 0.00073 -0.00028 0.00006 0.00003 0.00003 -0.00001 -0.00017 -0.00019 -0.00017 -0.00019 -0.00117 -0.00118 0.00108 0.00107 0.00030 0.00031 0.00000 0.00019 0.00022 -0.00013 -0.00009 -0.00028 -0.00014 -0.00090 -0.00099 0.00104 -0.00026 -0.00211 -0.00213 -0.00210 -0.00083 -0.00085 -0.00082 -0.00112 -0.00115 -0.00116 -0.00248 -0.00251 -0.00252 -0.00002 -0.00007 0.00001 -0.00004 0.00006 0.00016 0.00004 0.00013 -0.00043 -0.00050 -0.00044 -0.00051 -0.00004 -0.00008 0.00002 -0.00003 -0.00005 0.00000 -0.00015 -0.00009 -0.00001 0.00034 0.00007 0.00042 -0.00007 -0.00003 0.00002 0.00006 0.00013 0.00007 0.00003 -0.00003 3.05756 3.06602 4.04011 3.65639 2.64347 2.79825 2.62131 2.80039 2.63286 1.99853 2.59847 1.94228 2.61124 2.56625 2.58099 2.56480 2.51068 2.67821 2.55658 2.77071 2.78641 2.70990 2.72069 2.71108 2.64070 2.06690 2.63771 2.07263 2.67809 2.69925 2.70928 2.06800 2.06667 2.06649 2.07878 2.08013 2.09051 2.08310 2.07831 2.08297 2.09043 2.08995 2.07881 2.08699 2.08055 2.08846 2.07370 1.93625 1.89498 1.94666 1.77474 1.81067 2.07451 2.03418 1.95406 1.61459 1.97425 2.10206 2.00198 2.06896 2.03928 2.03988 1.97812 2.02814 2.13742 2.11747 1.96849 2.06903 2.14284 2.07081 2.07271 2.09339 2.11678 2.10063 2.06572 2.11683 2.10983 2.06958 2.10351 2.01744 2.23402 2.02898 2.01132 2.18903 2.08279 2.10697 2.11639 2.05980 2.09409 2.11214 2.07683 2.07591 2.06988 2.13730 2.20375 2.03899 2.04043 1.82484 1.93235 1.92267 1.93879 1.92251 1.92086 1.93056 1.81640 1.92676 1.94344 1.90365 1.94215 1.93598 1.93460 1.88469 1.89509 1.90596 1.90723 1.92401 1.89403 1.92812 1.92538 1.86939 1.92314 -2.92185 1.33339 -0.56754 -2.59547 1.32969 -0.69824 -1.12696 1.52050 2.95596 -0.67976 0.93348 -2.70224 2.48827 -0.73644 -3.10568 1.08823 -1.04050 0.04141 -3.08517 -1.07651 3.11769 1.03214 1.34683 -1.82907 -3.14022 -0.03293 -0.44519 2.72283 -3.07416 0.09386 -3.13190 -0.01711 0.00362 -3.13147 -3.10875 0.01722 -0.00348 3.13160 3.11660 3.09257 -0.05965 3.11721 -0.00565 -2.07048 2.10602 0.01740 1.05261 -1.05406 3.14050 -0.99630 -3.10666 1.06641 2.16496 0.05460 -2.05552 3.08436 -0.05455 -0.02437 3.11990 -3.05297 0.06400 0.05429 -3.11192 -0.07077 -3.13935 3.09793 0.02935 -0.01239 3.13757 3.12644 -0.00678 -0.04668 3.11221 3.12001 -0.00428 0.03843 -3.08759 3.09644 -0.02958 -3.13096 0.00253 0.02057 -3.12913 -3.12146 0.00318 0.00911 3.13375 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000113 0.000021 0.007733 0.001432 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.275934e-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 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 1 1 1 1 4 4 5 5 6 6 7 7 8 8 9 9 10 10 11 11 11 13 13 14 15 15 16 16 17 18 18 19 20 22 23 23 23 24 24 24 25 25 25 26 26 26 2 3 6 7 17 23 21 24 13 27 14 28 14 22 21 22 12 18 12 25 26 15 16 17 19 29 20 30 21 19 20 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 1.6178 1.6224 2.1377 1.9349 1.3991 1.4809 1.3871 1.482 1.3932 1.0577 1.375 1.0278 1.3817 1.3581 1.3659 1.3572 1.3285 1.4172 1.3529 1.4662 1.4745 1.434 1.4398 1.4347 1.3974 1.0938 1.3958 1.0968 1.4171 1.4284 1.4337 1.0943 1.0936 1.0935 1.1 1.1008 1.1063 1.1023 1.0998 1.1022 1.1062 1.1059 1.1001 1.1044 1.101 1.1052 -DE/DX = 0.0001|-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 = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 2 2 2 3 3 6 17 21 1 1 13 1 1 14 14 21 12 12 12 25 10 6 6 15 7 7 8 13 13 19 13 13 20 4 4 14 10 10 19 15 15 18 16 16 18 5 5 9 8 8 9 4 4 4 34 34 35 5 5 5 37 37 38 11 11 11 40 40 41 11 11 11 43 43 44 1 1 1 1 1 1 4 5 6 6 6 7 7 7 8 9 10 11 11 11 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 23 23 23 23 23 23 24 24 24 24 24 24 25 25 25 25 25 25 26 26 26 26 26 26 3 6 7 6 7 7 23 24 13 27 27 14 28 28 22 22 18 25 26 26 11 15 16 16 8 17 17 19 29 29 20 30 30 14 21 21 19 20 20 18 31 31 18 32 32 9 17 17 9 33 33 34 35 36 35 36 36 37 38 39 38 39 39 40 41 42 41 42 42 43 44 45 44 45 45 118.811 110.9283 108.5617 111.5399 101.6942 103.7608 118.8323 116.5491 111.9678 92.5019 113.1242 120.4334 114.7614 118.5449 116.8436 116.8757 113.3381 116.2028 122.4642 121.3228 112.7857 118.5508 122.7744 118.6464 118.7688 119.9354 121.278 120.3573 118.3566 121.2859 120.8876 118.5759 120.5212 115.5868 127.9956 116.2604 115.2403 125.4224 119.3346 120.7217 121.2612 118.0155 119.9807 121.0188 118.9933 118.9375 118.6043 122.4526 126.2664 116.8207 116.912 104.5576 110.712 110.1551 111.0821 110.1533 110.064 110.6108 104.0667 110.3916 111.3548 109.0764 111.2792 110.9298 110.8416 107.9862 108.5781 109.1991 109.2785 110.2341 108.5219 110.4805 110.3157 107.1079 110.183 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D86 2 2 3 3 7 7 2 2 3 3 6 6 23 23 17 17 17 24 24 21 21 21 1 1 27 27 1 1 28 28 22 22 14 14 22 22 21 21 18 12 12 25 26 12 12 12 26 26 26 12 12 12 25 25 25 6 6 16 16 6 6 15 15 7 7 8 8 13 13 29 29 13 13 30 30 4 4 14 14 10 10 20 20 10 10 19 1 1 1 1 1 1 1 1 1 1 1 1 4 4 4 4 4 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 6 6 6 6 6 6 7 7 7 7 7 7 17 17 23 23 23 21 21 24 24 24 13 13 13 13 14 14 14 14 14 14 22 22 21 21 22 22 12 18 18 12 12 25 25 25 25 25 25 26 26 26 26 26 26 15 15 15 15 16 16 16 16 17 17 17 17 19 19 19 19 20 20 20 20 21 21 21 21 19 19 19 19 20 20 20 13 27 13 27 13 27 14 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0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 0 0 0 0 0 362.25929999999977 AuxInfo=1/0/N:25,26,23,24,19,20,15,16,22,18,13,17,14,21,8,9,10,6,7,12,11,2,3,4,5,1/E:(1,2)(5,6)(7,8)(22,23)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.2,16.2,17.2,20.2,22.1,23.1/rA:45SO1O1OONNN2N2N2NN2C3C3C3C3C3C3C3C3C3C3CCCCHHHHHHHHHHHHHHHHHHH/rB:s1;s1;;;s1;s1;;;;;s10s11;s6;s7s8;s13;s13;s4s14;s10;s15s18;s16s18;s5s9s17;s8s9;s4;s5;s11;s11;s6;s7;s15;s16;s19;s20;s22;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.451936 0.000000 1.452225 2.504883 0.000000 4.434915 5.336897 5.047281 0.000000 6.283326 6.763155 7.290003 2.774489 0.000000 1.733035 2.591970 2.592768 4.682008 6.223394 0.000000 1.709232 2.586046 2.553042 2.834656 4.815192 2.676289 0.000000 3.034696 2.890500 4.407051 3.643930 4.099145 3.378315 2.352228 0.000000 5.259593 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AuxInfo=1/0/N:25,26,15,16,19,20,13,18,6,10,12,11;23,24,22,17,14,21,8,9,7,2,3,4,5,1/E:(1,2)(3,4)(5,6);(10,11)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.2,10.2,11.2;3.3,4.3,5.3,6.3,7.2,8.2,10.1,11.1,14.3/rA:45S3O1O1OON2NN2N2N2NN2C3C3C3C3C3C3C3C3C3C3CCCCHHHHHHHHHHHHHHHHHHH/rB:s1;s1;;;;s1;;;;;s10s11;s6;s7s8;s13;s13;s4s14;s10;s15s18;s16s18;s5s9s17;s8s9;s4;s5;s11;s11;s6;s7;s15;s16;s19;s20;s22;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.617835 0.000000 1.622426 2.789188 0.000000 4.573594 5.016122 5.214943 0.000000 6.519567 6.709754 7.596703 2.945046 0.000000 2.137745 3.107749 3.122342 5.783225 7.068838 0.000000 1.934874 2.890335 2.765603 2.727301 4.840483 3.206474 0.000000 3.117955 3.581316 4.538888 3.682560 4.167488 2.982078 2.372447 0.000000 5.397906 5.592456 6.755754 3.761630 2.371359 5.360148 4.163091 2.422148 0.000000 6.798594 8.304206 6.356185 9.090905 10.546604 5.654475 7.112295 7.499460 9.289830 0.000000 8.842681 10.386382 8.412220 10.494291 11.724156 7.693734 8.876141 9.154895 10.619319 2.233285 0.000000 7.588317 9.118493 7.281789 9.324928 10.526145 6.381852 7.624923 7.819101 9.335445 1.328545 1.352895 0.000000 2.956252 4.270895 3.354134 6.217254 7.611472 1.393242 3.711404 3.762581 6.013850 4.265124 6.309462 5.007704 0.000000 2.886098 3.478290 4.048985 2.397769 3.693959 3.555569 1.374993 1.381729 2.788260 7.665495 9.296561 8.006898 4.178839 0.000000 3.562773 4.854177 3.365239 7.232412 8.905635 2.430498 4.641898 5.110439 7.410841 3.702728 5.914321 4.748124 1.434021 5.374139 0.000000 3.931368 5.309299 4.359741 6.111737 7.208812 2.487119 4.025742 3.773634 5.655893 3.782282 5.519322 4.168894 1.439754 4.209649 2.471618 0.000000 4.189473 4.609917 5.189054 1.399056 2.411321 4.980766 2.432618 2.454751 2.439493 8.673705 10.114730 8.873594 5.517045 1.434656 6.707861 5.346966 0.000000 5.465022 6.949041 5.193813 7.968507 9.411066 4.243172 5.844802 6.152108 8.052935 1.417247 3.510209 2.294656 2.851922 6.375513 2.456114 2.450245 7.468140 0.000000 4.797581 6.185794 4.358726 8.023520 9.706180 3.711149 5.610476 6.138477 8.300908 2.403203 4.636396 3.580767 2.456553 6.338648 1.397402 2.831225 7.571203 1.428400 0.000000 5.092209 6.559063 5.185956 7.055469 8.194220 3.751472 5.134849 5.089442 6.789417 2.533662 4.127375 2.775887 2.466662 5.404961 2.845194 1.395796 6.417033 1.433694 2.470297 0.000000 5.266696 5.525797 6.438708 2.531099 1.387136 5.693305 3.689683 2.780726 1.365902 9.421351 10.738934 9.490016 6.277688 2.421862 7.591295 5.950226 1.417088 8.221279 8.446719 7.024491 0.000000 4.450526 4.703897 5.895082 4.132965 3.591996 4.112298 3.591644 1.358060 1.357172 8.363050 9.845103 8.521439 4.843908 2.334131 6.250055 4.619747 2.739951 7.063127 7.208471 5.857284 2.320262 0.000000 5.935245 6.483241 6.414324 1.480893 2.942197 7.026966 4.033293 4.860724 4.443263 9.664783 10.816610 9.738065 7.284319 3.672696 8.283521 6.959385 2.479656 8.676300 8.909283 7.721411 3.114484 5.093646 0.000000 7.670814 7.757038 8.869989 4.422248 1.482017 7.974517 6.118914 5.001274 2.714085 11.476940 12.559759 11.365206 8.553641 4.858700 9.916104 8.072176 3.747120 10.349525 10.716874 9.050630 2.440948 4.070086 4.341625 0.000000 9.880799 11.429096 9.560699 11.062539 12.033147 8.692412 9.706431 9.818931 11.011964 3.574452 1.466173 2.394094 7.342279 9.978896 7.141704 6.353073 10.659935 4.688676 5.944455 4.974700 11.151893 10.355214 11.231413 12.763514 0.000000 9.348384 10.872460 8.711256 11.355287 12.824829 8.305527 9.584950 10.079193 11.726582 2.658958 1.474475 2.479097 6.918745 10.167438 6.231310 6.386787 11.060420 4.075776 4.848720 5.053131 11.800366 10.888350 11.736831 13.740391 2.563481 0.000000 2.426116 3.205900 3.720902 5.231138 6.176270 1.057678 2.931952 2.028222 4.345527 6.191046 8.084590 6.739885 2.053594 2.872019 3.347135 2.599156 4.249628 4.779372 4.507197 3.986253 4.790405 3.069993 6.458071 6.998177 8.947230 8.846390 0.000000 2.542815 3.373241 2.888831 2.334983 4.946580 4.116745 1.027783 3.297093 4.749825 7.548026 9.247169 8.061191 4.502245 2.073047 5.260699 4.792124 2.606238 6.372101 6.129032 5.758184 4.005045 4.403928 3.555986 6.338996 10.074072 9.899688 3.941538 0.000000 3.428918 4.490620 3.094863 7.571006 9.375003 2.633060 4.880094 5.498472 7.889201 4.579018 6.811847 5.718456 2.177764 5.727992 1.093763 3.456013 7.104722 3.455504 2.176351 3.938666 8.047411 6.697901 8.724490 10.415011 8.100814 6.966890 3.676330 5.450001 0.000000 4.075230 5.319633 4.804014 5.561824 6.301462 2.727396 3.792496 3.053187 4.675310 4.693893 6.202253 4.860560 2.187817 3.624715 3.459359 1.096805 4.642947 3.450499 3.927751 2.169379 5.060370 3.696811 6.364699 7.074104 6.848778 7.211707 2.387407 4.622136 4.351791 0.000000 5.518312 6.840878 4.843207 8.896562 10.717675 4.603859 6.464211 7.154843 9.358673 2.566271 4.686534 3.883340 3.457978 7.298391 2.176576 3.924975 8.531838 2.169418 1.094342 3.450406 9.466147 8.261186 9.775446 11.764445 6.101538 4.557199 5.480737 6.898360 2.533309 5.021565 0.000000 5.956585 7.417607 6.105548 7.307624 8.195489 4.651963 5.720289 5.511235 6.881447 2.792280 3.775868 2.486562 3.464373 5.821778 3.938623 2.171996 6.656584 2.184381 3.455805 1.093641 7.127930 6.089549 7.795274 8.964015 4.332611 4.947854 4.707864 6.306099 5.032198 2.516405 4.342471 0.000000 4.994002 5.167478 6.490100 5.225980 4.460695 4.242084 4.461410 2.092918 2.093139 8.491107 9.952468 8.627532 4.992374 3.317526 6.399590 4.763048 3.833481 7.197210 7.354584 5.984258 3.303052 1.093539 6.166984 4.661188 10.437526 11.015342 3.194314 5.351787 6.847254 3.839632 8.409067 6.199902 0.000000 6.260559 6.785123 6.512787 2.054771 3.930164 7.583825 4.451347 5.673710 5.471031 10.057722 11.216121 10.191158 7.813692 4.382278 8.680309 7.587564 3.340530 9.120837 9.276680 8.293220 4.132000 6.048701 1.100048 5.305776 11.677692 12.042500 7.127983 3.749134 9.052052 7.110232 10.063761 8.417086 7.136090 0.000000 6.676836 7.060619 7.316582 2.134895 2.302068 7.685781 4.797340 5.222176 4.283514 10.539105 11.646845 10.553840 8.037294 4.186861 9.125589 7.672950 2.804644 9.527050 9.796031 8.484574 2.949388 5.185716 1.100765 3.557458 11.989719 12.631976 7.009915 4.431931 9.570633 6.968639 10.702085 8.503242 6.217613 1.814640 0.000000 6.092593 6.874525 6.499653 2.132088 3.281344 6.935048 4.167308 4.897720 4.533987 8.983626 9.977231 8.944874 6.996874 3.810576 7.991250 6.481841 2.780261 8.084828 8.471921 7.095168 3.343186 5.122450 1.106253 4.580620 10.306102 10.949589 6.379253 3.790961 8.552053 5.882891 9.350196 7.050687 6.149460 1.808991 1.808593 0.000000 7.897907 8.133564 9.103728 4.930696 2.135797 7.927984 6.370031 5.027813 2.684466 11.077973 12.031084 10.863169 8.390829 5.068134 9.781481 7.756073 4.104515 10.004963 10.493816 8.648027 2.754992 3.977078 4.810903 1.102318 12.141477 13.274510 6.927101 6.691069 10.371017 6.708083 11.564036 8.454889 4.422748 5.846935 4.142649 4.804122 0.000000 8.520957 8.592358 9.638989 4.857387 2.048964 8.960879 6.885258 5.997496 3.786215 12.315769 13.325330 12.168560 9.512136 5.705395 10.848383 9.011879 4.459141 11.228345 11.618871 9.940626 3.307322 5.140160 4.495265 1.099803 13.480255 14.510574 8.009635 6.974607 11.346738 8.030462 12.652987 9.815535 5.759777 5.342732 3.533117 4.789118 1.818679 0.000000 7.653704 7.532181 8.972979 4.857492 2.133001 7.932402 6.293012 4.968153 2.680035 11.873899 13.077843 11.838043 8.663154 4.999386 10.039080 8.312092 4.057399 10.676699 10.943670 9.394480 2.733583 3.942419 5.043565 1.102248 13.346855 14.233939 6.933451 6.596210 10.458982 7.319142 11.991002 9.392480 4.396267 5.971653 4.304211 5.405496 1.795624 1.817802 0.000000 10.685625 12.199565 10.404952 12.037791 12.908519 9.359616 10.607337 10.588018 11.777133 4.212131 2.128897 3.127879 8.020065 10.845833 7.776213 7.065518 11.567967 5.362774 6.560010 5.698876 12.005566 11.079348 12.239776 13.575651 1.106234 2.876186 9.627683 11.027857 8.705190 7.565926 6.647671 5.079531 11.072847 12.719276 12.973953 11.318170 12.910601 14.317585 14.126134 0.000000 10.400688 11.984217 9.974732 11.306342 12.364665 9.387870 10.114718 10.401782 11.532932 4.233581 2.127581 3.140563 8.033230 10.433846 7.810879 7.045303 11.024033 5.377202 6.596852 5.680171 11.560245 10.959377 11.359941 13.138144 1.105947 2.874599 9.640915 10.382691 8.753455 7.523634 6.701565 5.030964 11.126967 11.732463 12.137562 10.401475 12.537205 13.789218 13.788581 1.796229 0.000000 9.513108 11.039945 9.349898 10.426955 11.194374 8.280054 9.201548 9.139982 10.170442 3.730469 2.087072 2.409164 6.986062 9.342493 7.000485 5.850166 9.957646 4.572731 5.941985 4.535743 10.349371 9.572002 10.559487 11.854040 1.100061 3.454588 8.414855 9.608418 8.025073 6.196451 6.291004 3.716416 9.637066 11.077598 11.255865 9.613129 11.188665 12.566621 12.446640 1.798405 1.799056 0.000000 8.886874 10.424036 8.094331 10.897805 12.582421 8.069938 9.131536 9.874773 11.602542 2.623863 2.126052 2.785490 6.699161 9.833989 5.918082 6.289429 10.718580 3.947831 4.545131 5.031473 11.566946 10.780458 11.282288 13.590772 3.310311 1.104377 8.666258 9.355832 6.584809 7.165494 4.160150 5.064317 11.001793 11.500605 12.228322 10.534677 13.203441 14.333934 14.096146 3.837266 3.410819 4.104097 0.000000 10.416884 11.952725 9.756735 12.252698 13.680841 9.389029 10.588151 11.082134 12.645482 3.735213 2.101819 3.358454 7.999521 11.151112 7.331850 7.410506 11.988278 5.150236 5.949109 6.051528 12.704063 11.852536 12.551079 14.574994 2.595640 1.100988 9.904817 10.871197 8.061722 8.188399 5.630407 5.835137 11.978522 12.839236 13.438008 11.720397 14.075541 15.314753 15.109067 2.669508 2.627705 3.657569 1.810008 0.000000 9.307802 10.763219 8.707107 11.713815 13.170352 8.130387 9.749211 10.145783 11.907714 2.676923 2.129757 2.815932 6.775784 10.341127 5.974451 6.391025 11.339832 4.017976 4.596063 5.125712 12.071429 10.972024 12.215733 14.065054 3.274961 1.105191 8.738535 10.137676 6.626515 7.280813 4.184352 5.167254 11.018358 12.552576 13.105832 11.482702 13.605400 14.889956 14.483146 3.343563 3.803083 4.083105 1.777413 1.809217 0.000000 0.2625333 0.0789728 0.0683864 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= 291 291 292 292 292 MxSgAt= 45 MxSgA2= 45. 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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= 19701 NPrTT= 100283 LenC2= 14827 LenP2D= 44221. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 306 RedAO= T EigKep= 6.25D-04 NBF= 306 NBsUse= 306 1.00D-06 EigRej= -1.00D+00 NBFU= 306 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= 288 288 288 288 288 MxSgAt= 45 MxSgA2= 45. 1 Closed 1 0 1 -1624.42283225339 -1624.22202650942 0.200805743962 -1624.84128396893 -0.619257459503 -1624.83800550625 0.003278462673 -1625.07750311062 -0.239497604366 -1625.09137804565 -0.013874935024 -1625.11176605068 -0.020388005032 -1625.11417628467 -0.002410233994 -1625.11445980282 -0.000283518149 -1625.11448089570 -0.000021092880 -1625.11448459764 -0.000003701936 -1625.11454619130 -0.000061593658 -1625.11454639995 -0.000000208653 -1625.11454641984 -0.000000019895 -1625.11454672309 -0.000000303246 -1625.11454673931 -0.000000016221 -1625.11454674179 -0.000000002480 -1625.11454674222 -0.000000000427 -1625.11454674229 -0.000000000069 -1625.11454674224 0.000000000049 -1625.11454674 20 1.621332860557e+03 -8.941384816125e+03 3.129891955245e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=1117933030. IVT= 305056 IEndB= 305056 NGot= 2818572288 MDV= 1715106327 LenX= 1715106327 LenY= 1715012250 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= 46971 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.66462155e+00 -3.66616579e+00 -7.97791288e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 16 8 8 8 8 7 7 7 7 7 7 7 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 1 1 0.015439938 -0.076274456 -0.060675451 0.119949822 0.097865811 -0.027989203 -0.125227203 0.037798791 0.099239006 -0.014281029 0.013877040 0.031247007 -0.026745604 0.000369704 0.020013245 -0.019143847 -0.007042685 -0.036421683 0.023234258 -0.073234344 0.014996334 0.012142223 0.003580078 -0.012729780 0.006293080 0.002853192 -0.003191547 0.005386499 0.004328905 -0.059416157 0.000557848 0.007252410 0.002334925 -0.033922571 -0.016027185 0.066842268 0.013786596 0.008740628 -0.002377551 -0.037116370 0.060333199 0.027096900 -0.008790318 0.012281396 0.002684299 0.000965026 -0.010816540 -0.002428095 0.000662764 -0.017964044 0.001450471 0.009094171 0.006720246 -0.007443678 -0.001391417 0.011916489 0.001832384 0.007603977 -0.009637612 -0.005938396 0.028982969 -0.023169868 -0.017682077 0.010793662 0.010700863 -0.011092673 -0.015209333 -0.021219569 -0.003213983 0.018836327 -0.017751273 -0.013290882 0.006148255 -0.002014285 0.000672973 -0.006574975 0.005099973 -0.004455379 0.005210605 0.005985949 0.004138239 -0.000225555 0.003731905 0.004365534 0.003538792 0.003751315 0.000971866 0.007095297 -0.003067668 -0.001354688 -0.005322345 0.001056632 0.000803809 -0.003017314 -0.005275316 -0.001362003 0.004861406 0.004166308 -0.004365744 -0.005261686 0.002581342 0.003603216 0.002871951 -0.006045209 -0.002283653 0.000876811 0.000760401 -0.006956157 0.003663933 0.003982163 -0.005295774 -0.005543709 -0.004454070 0.004846591 0.005129670 0.004315434 -0.002544432 -0.000547221 -0.010306634 0.009634108 -0.006413287 -0.000926301 0.001529965 0.002776053 0.001774633 0.002004954 0.003011278 0.002720365 -0.003544024 -0.005820945 -0.002170144 0.000780178 0.001641518 -0.011147971 -0.005035263 0.125227203 0.026355970 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1625.23552405770 -1625.23554874510 -0.000024687395 -1625.23554671604 0.000002029061 -1625.23554892075 -0.000002204708 -1625.23554910078 -0.000000180029 -1625.23554913126 -0.000000030482 -1625.23554914196 -0.000000010704 -1625.23554914249 -0.000000000523 -1625.23554914267 -0.000000000186 -1625.23554914264 0.000000000031 -1625.23554914271 -0.000000000073 -1625.23554914 11 1.618654131724e+03 -8.655376943672e+03 2.990093607114e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=1117933030. IVT= 305056 IEndB= 305056 NGot= 2818572288 MDV= 1715106327 LenX= 1715106327 LenY= 1715012250 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= 46971 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -88.272264 -18.811510 -18.803870 -18.761896 -18.761637 -14.089483 -14.088081 -14.031509 -14.028876 -14.022346 -14.013891 -14.008909 -10.010372 -9.998008 -9.980918 -9.972159 -9.956683 -9.954116 -9.952976 -9.950483 -9.949989 -9.949598 -9.922519 -9.916666 -9.916512 -9.914230 -7.862843 -5.882924 -5.882038 -5.878646 -1.001098 -0.997517 -0.973312 -0.961948 -0.915429 -0.871995 -0.870459 -0.853663 -0.837382 -0.798701 -0.772990 -0.723059 -0.713176 -0.693332 -0.690423 -0.667541 -0.644112 -0.641038 -0.608591 -0.594137 -0.571658 -0.563369 -0.558060 -0.523834 -0.514728 -0.497811 -0.493106 -0.471629 -0.466622 -0.458483 -0.455333 -0.452791 -0.438785 -0.432736 -0.424003 -0.411082 -0.405850 -0.404463 -0.401239 -0.395450 -0.392735 -0.389657 -0.388787 -0.386287 -0.384011 -0.379723 -0.374758 -0.372582 -0.356667 -0.337549 -0.332652 -0.330630 -0.321634 -0.313852 -0.311396 -0.295744 -0.285990 -0.272257 -0.268143 -0.252856 -0.246687 -0.241893 -0.237931 -0.231857 -0.230269 -0.226381 -0.215622 -0.209597 -0.192540 -0.188088 -0.138975 -0.088042 -0.070597 -0.060203 -0.045064 -0.037916 -0.014194 0.001247 0.019947 0.037098 0.045135 0.052906 0.075963 0.076288 0.080919 0.088568 0.093023 0.097880 0.099261 0.108851 0.111798 0.118621 0.121574 0.130934 0.133301 0.136278 0.142195 0.150784 0.157548 0.161750 0.162529 0.165576 0.166736 0.170191 0.175268 0.175750 0.179282 0.184743 0.201913 0.203060 0.205451 0.213983 0.219013 0.222567 0.232615 0.236710 0.240671 0.245378 0.255188 0.261777 0.266819 0.269415 0.273548 0.275587 0.278523 0.284642 0.286585 0.292138 0.297534 0.308149 0.312812 0.318659 0.323008 0.324128 0.330747 0.336664 0.340226 0.345478 0.352667 0.358043 0.362650 0.372097 0.375238 0.386016 0.391514 0.394199 0.399887 0.407773 0.410236 0.413905 0.419788 0.425738 0.432145 0.439856 0.446997 0.455414 0.466529 0.468486 0.495280 0.502129 0.506443 0.510864 0.520341 0.534239 0.541839 0.543871 0.553007 0.577399 0.582228 0.598262 0.603722 0.606728 0.616727 0.624557 0.628847 0.636954 0.646695 0.655865 0.662248 0.671005 0.674428 0.687246 0.697790 0.703654 0.713700 0.728923 0.742242 0.753757 0.756985 0.762333 0.773993 0.781914 0.800699 0.818300 0.823068 0.831941 0.846993 0.855047 0.857352 0.873235 0.876556 0.886641 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25 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 26 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S 0.74123 1.22706 0.98118 1.00271 1.18861 0.59086 1.79546 1.79365 1.79704 0.20911 0.21070 0.20980 0.68027 0.64247 0.68973 0.32433 0.42830 0.45513 1.13289 0.85886 0.98475 1.01607 0.96547 1.08612 1.19887 0.36224 0.42133 0.47558 1.13287 0.85888 0.98238 1.01646 1.06319 1.19387 0.99906 0.41032 0.48465 0.39300 1.13230 0.85944 0.94002 0.90348 1.33602 1.11257 0.98418 0.48064 0.34027 0.20718 1.13234 0.85936 0.94521 0.89831 1.13549 1.11971 1.17485 0.32775 0.30789 0.38697 1.15998 0.83011 0.88661 0.92423 0.93078 1.14315 0.77694 0.11976 0.35347 0.32326 1.15941 0.83086 0.82548 0.86191 1.11829 0.93169 0.96901 0.43034 0.28753 0.23295 1.15966 0.83042 0.87388 0.75678 0.99503 1.01785 0.94222 0.31204 0.27586 -0.00621 1.15969 0.83038 0.88164 0.73159 0.97008 1.00125 0.98133 0.23391 0.23035 0.04822 1.15986 0.83008 0.89198 0.85225 1.02411 0.93844 0.91096 0.20774 0.01875 0.31770 1.15929 0.83105 0.84121 0.65341 0.91927 0.97761 1.13574 0.05568 0.10106 0.36120 1.16010 0.82994 0.91710 0.85560 0.92701 1.01086 0.85959 0.09681 0.10120 0.26365 1.17439 0.81406 0.76757 0.35517 0.85119 0.91573 0.80670 -0.06340 -0.07277 0.19309 1.17438 0.81409 0.77405 0.25735 0.82636 0.85450 0.87660 0.10108 0.07695 -0.03713 1.17444 0.81402 0.76185 0.53587 0.90549 0.94874 0.74080 0.01173 0.16340 0.20423 1.17442 0.81399 0.75577 0.55847 0.93715 0.90980 0.75322 0.08166 0.07668 0.24024 1.17428 0.81401 0.75707 0.32309 0.89223 0.91986 0.76730 0.13437 0.09938 0.01262 1.17444 0.81402 0.77469 0.36420 0.85027 0.93661 0.77379 0.04660 -0.11144 0.20333 1.17439 0.81406 0.75482 0.55084 0.93699 0.91136 0.76659 0.09482 0.10110 0.23326 1.17435 0.81408 0.75204 0.53787 0.90538 0.94689 0.77071 -0.01287 0.16368 0.22780 1.17439 0.81409 0.77850 0.24628 0.81419 0.82846 0.89273 0.12110 0.10282 0.04992 1.17442 0.81429 0.78073 0.46333 0.79746 0.80743 0.96497 0.20057 0.20281 0.14631 1.17438 0.81430 0.75045 0.69010 0.98278 0.76700 0.87523 0.19734 0.10299 0.15502 1.17438 0.81428 0.75306 0.67416 0.88348 0.87012 0.86936 0.16524 0.16170 0.13554 1.17425 0.81444 0.73916 0.68511 0.97084 0.76910 0.95323 0.21520 0.07784 0.19864 1.17425 0.81441 0.73897 0.68421 0.85640 0.88647 0.94876 0.16123 0.12586 0.22413 0.47166 0.20160 0.47700 0.17013 0.51029 0.22331 0.51229 0.24642 0.51176 0.23664 0.51145 0.22491 0.51546 0.23709 0.51348 0.25100 0.50873 0.22524 0.51227 0.26960 0.51027 0.24856 0.51366 0.25847 0.50983 0.24392 0.50946 0.25204 0.50959 0.25250 0.50715 0.23002 0.50461 0.22784 0.51144 0.26595 0.50479 0.23102 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 39 40 41 42 43 44 45 S O O O O N N N N N N N 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 H H 1.032340 -0.502178 -0.534676 -0.296099 -0.287885 -0.448297 -0.647485 -0.157535 -0.068437 -0.151872 -0.035534 -0.021866 0.258274 0.281774 -0.260565 -0.301390 0.105789 0.173476 -0.338209 -0.279936 0.177518 -0.352321 -0.509593 -0.501320 -0.597824 -0.614704 0.326735 0.352874 0.266396 0.241286 0.251607 0.263641 0.247449 0.235521 0.266028 0.218129 0.241166 0.227873 0.246248 0.238508 0.237912 0.262831 0.267557 0.222610 0.264185 0.00000 -2.73853352e+00 -4.02576045e+00 1.42082434e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -6.9607 -10.2325 0.3611 12.3808 -95.0648 -163.2045 -156.9818 -7.4416 5.3573 -4.9069 43.3522 -24.7874 -18.5648 -7.4416 5.3573 -4.9069 -402.8414 -129.6024 64.6582 -36.6890 -221.2686 12.0660 37.9283 -34.0035 7.5273 -16.9541 -10590.0019 -3863.4663 -1373.6955 786.6919 -658.1377 151.8050 16.0438 -623.5802 3.7282 -2551.5814 -2714.9351 -918.4179 54.8016 -158.0575 124.3419 0 -1625.2355491 5.929E-9 3.727E-5 32.2313061,-18.4288557,-13.8024504,-5.5326704,3.9829987,-3.6481676 C01 [X(C14H19N7O4S1)] -2.7385335 -4.0257605 0.1420824 @ -0.000091328 -0.000008011 0.000058199 0.000086551 0.000057979 -0.000035183 -0.000002915 -0.000023070 -0.000018909 0.000012750 -0.000096705 -0.000076972 0.000040151 -0.000035968 -0.000025701 0.000059527 -0.000048250 0.000000075 -0.000018400 -0.000045186 -0.000051115 0.000026279 -0.000020249 -0.000107507 0.000043914 -0.000038744 0.000087789 0.000023231 -0.000013316 -0.000019234 -0.000044645 -0.000011197 -0.000016837 0.000008747 0.000025072 -0.000013390 -0.000018391 -0.000009917 0.000016685 0.000002716 -0.000026924 0.000081518 0.000028014 0.000001186 -0.000004272 0.000040709 0.000002267 -0.000015857 -0.000002081 0.000030107 0.000169335 0.000007583 0.000045907 0.000019753 -0.000012480 -0.000025831 0.000001573 -0.000017479 -0.000003754 -0.000000465 -0.000021933 -0.000026324 -0.000146622 -0.000064375 0.000077227 0.000018684 -0.000006376 0.000075512 -0.000034283 -0.000043008 0.000042518 0.000082032 -0.000000936 -0.000018205 0.000017968 -0.000017490 0.000011976 0.000012183 -0.000054184 0.000045613 0.000016001 0.000007628 0.000031673 0.000010623 -0.000001185 -0.000002972 0.000004677 -0.000011922 0.000010407 0.000009291 0.000009100 0.000004072 0.000004027 0.000000755 0.000008908 0.000000536 0.000008244 -0.000006075 -0.000000947 -0.000001686 -0.000005799 -0.000006738 -0.000001132 -0.000009028 -0.000002164 0.000003923 -0.000010022 0.000003073 0.000000029 -0.000005824 -0.000012871 -0.000004920 -0.000003854 -0.000014366 0.000002233 -0.000006234 -0.000010947 0.000001974 0.000012212 0.000006106 0.000004292 0.000003622 -0.000005361 -0.000002507 0.000008581 0.000000063 -0.000000930 0.000002250 -0.000000543 0.000005089 0.000001024 -0.000010573 0.000016863 0.000003348 0.000010667 362.25929999999977 AuxInfo=1/0/N:25,26,15,16,19,20,13,18,6,10,12,11;23,24,22,17,14,21,8,9,7,2,3,4,5,1/E:(1,2)(3,4)(5,6);(10,11)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.2,10.2,11.2;3.3,4.3,5.3,6.3,7.2,8.2,10.1,11.1,14.3/rA:45S3O1O1OON2NN2N2N2NN2C3C3C3C3C3C3C3C3C3C3CCCCHHHHHHHHHHHHHHHHHHH/rB:s1;s1;;;;s1;;;;;s10s11;s6;s7s8;s13;s13;s4s14;s10;s15s18;s16s18;s5s9s17;s8s9;s4;s5;s11;s11;s6;s7;s15;s16;s19;s20;s22;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2157 CBGUSER 000113625 EM64L-G09RevD.01 8-Aug-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 129 C1[X(C14H19N7O4S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 362.25929999999977 0 1 AuxInfo=1/0/N:25,26,15,16,19,20,13,18,6,10,12,11;23,24,22,17,14,21,8,9,7,2,3,4,5,1/E:(1,2)(3,4)(5,6);(10,11)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.2,10.2,11.2;3.3,4.3,5.3,6.3,7.2,8.2,10.1,11.1,14.3/rA:45S3O1O1OON2NN2N2N2NN2C3C3C3C3C3C3C3C3C3C3CCCCHHHHHHHHHHHHHHHHHHH/rB:s1;s1;;;;s1;;;;;s10s11;s6;s7s8;s13;s13;s4s14;s10;s15s18;s16s18;s5s9s17;s8s9;s4;s5;s11;s11;s6;s7;s15;s16;s19;s20;s22;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-31382.inp" -scrdir="/scratch/" chk=000113625-Freq.chk nprocshared=12 mem=21GB #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 000113625 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 32 16 16 16 16 14 14 14 14 14 14 14 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 1 1 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 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 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 2 2 2 2 2 2 2 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 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 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| 0.000230 0.000062 0.103599 0.025710 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.177301e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2421.3936381650 306 712 306 100 100 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 45 45 45 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 0 0 0 0 0 0 0 362.25929999999977 AuxInfo=1/0/N:25,26,15,16,19,20,13,18,6,10,12,11;23,24,22,17,14,21,8,9,7,2,3,4,5,1/E:(1,2)(3,4)(5,6);(10,11)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.2,10.2,11.2;3.3,4.3,5.3,6.3,7.2,8.2,10.1,11.1,14.3/rA:45S3O1O1OON2NN2N2N2NN2C3C3C3C3C3C3C3C3C3C3CCCCHHHHHHHHHHHHHHHHHHH/rB:s1;s1;;;;s1;;;;;s10s11;s6;s7s8;s13;s13;s4s14;s10;s15s18;s16s18;s5s9s17;s8s9;s4;s5;s11;s11;s6;s7;s15;s16;s19;s20;s22;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.617834 0.000000 1.622426 2.789188 0.000000 4.573594 5.016121 5.214943 0.000000 6.519568 6.709753 7.596703 2.945047 0.000000 2.137745 3.107750 3.122341 5.783225 7.068838 0.000000 1.934874 2.890336 2.765603 2.727300 4.840483 3.206474 0.000000 3.117956 3.581316 4.538888 3.682560 4.167487 2.982078 2.372447 0.000000 5.397907 5.592456 6.755755 3.761630 2.371359 5.360148 4.163091 2.422149 0.000000 6.798594 8.304206 6.356185 9.090904 10.546603 5.654475 7.112295 7.499460 9.289830 0.000000 8.842680 10.386383 8.412220 10.494290 11.724156 7.693734 8.876140 9.154895 10.619319 2.233285 0.000000 7.588317 9.118494 7.281789 9.324928 10.526145 6.381853 7.624923 7.819102 9.335446 1.328546 1.352894 0.000000 2.956253 4.270896 3.354135 6.217254 7.611471 1.393242 3.711404 3.762581 6.013850 4.265123 6.309461 5.007704 0.000000 2.886098 3.478290 4.048984 2.397768 3.693959 3.555569 1.374993 1.381729 2.788261 7.665494 9.296560 8.006897 4.178839 0.000000 3.562773 4.854177 3.365239 7.232411 8.905635 2.430498 4.641898 5.110439 7.410841 3.702727 5.914320 4.748124 1.434021 5.374138 0.000000 3.931368 5.309299 4.359741 6.111736 7.208811 2.487120 4.025741 3.773634 5.655893 3.782281 5.519322 4.168894 1.439754 4.209648 2.471618 0.000000 4.189473 4.609917 5.189054 1.399055 2.411321 4.980767 2.432618 2.454751 2.439492 8.673705 10.114730 8.873595 5.517045 1.434656 6.707861 5.346966 0.000000 5.465022 6.949042 5.193813 7.968507 9.411067 4.243172 5.844802 6.152108 8.052935 1.417247 3.510209 2.294657 2.851922 6.375513 2.456114 2.450246 7.468141 0.000000 4.797581 6.185794 4.358726 8.023519 9.706179 3.711149 5.610475 6.138477 8.300908 2.403203 4.636396 3.580767 2.456553 6.338647 1.397402 2.831225 7.571203 1.428400 0.000000 5.092209 6.559063 5.185956 7.055468 8.194219 3.751473 5.134849 5.089442 6.789417 2.533662 4.127375 2.775888 2.466662 5.404960 2.845194 1.395796 6.417033 1.433694 2.470297 0.000000 5.266697 5.525798 6.438708 2.531099 1.387135 5.693305 3.689683 2.780726 1.365902 9.421351 10.738934 9.490016 6.277688 2.421863 7.591295 5.950225 1.417089 8.221279 8.446719 7.024491 0.000000 4.450527 4.703897 5.895082 4.132965 3.591995 4.112299 3.591645 1.358061 1.357172 8.363050 9.845104 8.521440 4.843909 2.334132 6.250055 4.619748 2.739951 7.063127 7.208471 5.857284 2.320262 0.000000 5.935246 6.483241 6.414325 1.480894 2.942197 7.026966 4.033293 4.860725 4.443263 9.664783 10.816610 9.738065 7.284319 3.672696 8.283521 6.959384 2.479657 8.676300 8.909283 7.721411 3.114484 5.093646 0.000000 7.670814 7.757038 8.869989 4.422249 1.482017 7.974517 6.118914 5.001274 2.714084 11.476940 12.559758 11.365206 8.553641 4.858701 9.916104 8.072175 3.747120 10.349526 10.716874 9.050629 2.440947 4.070086 4.341625 0.000000 9.880798 11.429095 9.560699 11.062539 12.033147 8.692411 9.706430 9.818931 11.011964 3.574452 1.466173 2.394093 7.342278 9.978895 7.141704 6.353072 10.659935 4.688675 5.944455 4.974699 11.151892 10.355213 11.231413 12.763514 0.000000 9.348384 10.872460 8.711256 11.355286 12.824829 8.305527 9.584950 10.079194 11.726582 2.658959 1.474475 2.479097 6.918745 10.167437 6.231310 6.386788 11.060421 4.075776 4.848720 5.053131 11.800366 10.888351 11.736831 13.740391 2.563481 0.000000 2.426116 3.205900 3.720902 5.231137 6.176270 1.057678 2.931952 2.028222 4.345527 6.191046 8.084590 6.739885 2.053594 2.872019 3.347134 2.599156 4.249628 4.779372 4.507197 3.986253 4.790406 3.069994 6.458071 6.998178 8.947229 8.846390 0.000000 2.542816 3.373241 2.888831 2.334982 4.946580 4.116745 1.027783 3.297093 4.749826 7.548026 9.247169 8.061191 4.502245 2.073047 5.260699 4.792123 2.606238 6.372102 6.129032 5.758184 4.005045 4.403929 3.555986 6.338997 10.074071 9.899688 3.941538 0.000000 3.428917 4.490620 3.094863 7.571006 9.375002 2.633060 4.880093 5.498472 7.889201 4.579018 6.811847 5.718456 2.177764 5.727992 1.093763 3.456014 7.104723 3.455505 2.176351 3.938666 8.047411 6.697902 8.724491 10.415011 8.100814 6.966890 3.676330 5.450001 0.000000 4.075231 5.319634 4.804014 5.561824 6.301462 2.727396 3.792496 3.053187 4.675311 4.693892 6.202253 4.860560 2.187817 3.624715 3.459359 1.096805 4.642948 3.450500 3.927751 2.169378 5.060371 3.696812 6.364700 7.074104 6.848777 7.211707 2.387407 4.622136 4.351791 0.000000 5.518312 6.840879 4.843207 8.896562 10.717675 4.603860 6.464211 7.154844 9.358674 2.566271 4.686534 3.883341 3.457979 7.298391 2.176576 3.924976 8.531839 2.169419 1.094343 3.450407 9.466148 8.261188 9.775447 11.764446 6.101538 4.557199 5.480738 6.898361 2.533310 5.021566 0.000000 5.956585 7.417607 6.105548 7.307623 8.195488 4.651963 5.720288 5.511235 6.881447 2.792280 3.775868 2.486562 3.464372 5.821778 3.938622 2.171995 6.656584 2.184381 3.455805 1.093640 7.127930 6.089549 7.795274 8.964015 4.332611 4.947855 4.707863 6.306099 5.032197 2.516404 4.342471 0.000000 4.994002 5.167478 6.490100 5.225979 4.460695 4.242084 4.461410 2.092918 2.093140 8.491107 9.952468 8.627532 4.992373 3.317526 6.399590 4.763047 3.833481 7.197210 7.354583 5.984258 3.303052 1.093539 6.166984 4.661188 10.437525 11.015341 3.194314 5.351787 6.847254 3.839631 8.409067 6.199901 0.000000 6.260560 6.785123 6.512787 2.054772 3.930164 7.583825 4.451347 5.673710 5.471030 10.057721 11.216120 10.191158 7.813692 4.382278 8.680309 7.587563 3.340530 9.120837 9.276680 8.293219 4.132000 6.048701 1.100048 5.305775 11.677691 12.042500 7.127983 3.749134 9.052052 7.110232 10.063761 8.417085 7.136090 0.000000 6.676836 7.060618 7.316582 2.134895 2.302069 7.685781 4.797340 5.222175 4.283514 10.539105 11.646845 10.553841 8.037294 4.186861 9.125589 7.672950 2.804644 9.527050 9.796031 8.484573 2.949388 5.185716 1.100765 3.557458 11.989719 12.631976 7.009915 4.431931 9.570632 6.968639 10.702086 8.503242 6.217613 1.814640 0.000000 6.092594 6.874525 6.499654 2.132088 3.281345 6.935049 4.167308 4.897720 4.533987 8.983626 9.977231 8.944874 6.996875 3.810577 7.991249 6.481841 2.780261 8.084828 8.471921 7.095167 3.343186 5.122450 1.106253 4.580620 10.306102 10.949588 6.379253 3.790961 8.552053 5.882891 9.350197 7.050687 6.149461 1.808990 1.808594 0.000000 7.897907 8.133565 9.103728 4.930697 2.135797 7.927984 6.370032 5.027814 2.684466 11.077973 12.031084 10.863170 8.390829 5.068135 9.781482 7.756073 4.104515 10.004963 10.493816 8.648027 2.754992 3.977078 4.810903 1.102317 12.141477 13.274510 6.927102 6.691069 10.371018 6.708083 11.564037 8.454889 4.422749 5.846934 4.142650 4.804123 0.000000 8.520957 8.592357 9.638988 4.857387 2.048964 8.960878 6.885258 5.997495 3.786214 12.315768 13.325329 12.168559 9.512135 5.705395 10.848382 9.011878 4.459140 11.228344 11.618871 9.940625 3.307321 5.140159 4.495265 1.099802 13.480254 14.510574 8.009635 6.974607 11.346737 8.030462 12.652987 9.815534 5.759777 5.342731 3.533117 4.789119 1.818679 0.000000 7.653704 7.532181 8.972978 4.857492 2.133001 7.932401 6.293012 4.968152 2.680035 11.873898 13.077842 11.838042 8.663153 4.999386 10.039079 8.312091 4.057398 10.676699 10.943669 9.394479 2.733583 3.942418 5.043565 1.102247 13.346855 14.233939 6.933450 6.596210 10.458982 7.319141 11.991002 9.392479 4.396267 5.971652 4.304211 5.405496 1.795624 1.817801 0.000000 10.685625 12.199566 10.404952 12.037790 12.908519 9.359617 10.607337 10.588019 11.777133 4.212131 2.128897 3.127878 8.020064 10.845833 7.776213 7.065518 11.567967 5.362774 6.560010 5.698876 12.005566 11.079348 12.239776 13.575650 1.106234 2.876186 9.627683 11.027857 8.705190 7.565926 6.647671 5.079531 11.072847 12.719275 12.973954 11.318169 12.910602 14.317585 14.126134 0.000000 10.400687 11.984217 9.974731 11.306342 12.364665 9.387870 10.114717 10.401782 11.532932 4.233581 2.127581 3.140562 8.033230 10.433845 7.810878 7.045303 11.024033 5.377202 6.596852 5.680171 11.560245 10.959377 11.359941 13.138144 1.105948 2.874598 9.640915 10.382690 8.753455 7.523634 6.701565 5.030964 11.126966 11.732462 12.137561 10.401474 12.537205 13.789217 13.788581 1.796229 0.000000 9.513108 11.039945 9.349897 10.426955 11.194374 8.280054 9.201548 9.139982 10.170443 3.730469 2.087072 2.409163 6.986061 9.342492 7.000484 5.850165 9.957646 4.572730 5.941984 4.535743 10.349371 9.572002 10.559487 11.854039 1.100060 3.454588 8.414854 9.608418 8.025073 6.196451 6.291004 3.716416 9.637066 11.077597 11.255865 9.613129 11.188665 12.566620 12.446639 1.798405 1.799056 0.000000 8.886874 10.424037 8.094331 10.897805 12.582422 8.069939 9.131536 9.874774 11.602543 2.623863 2.126052 2.785491 6.699162 9.833988 5.918082 6.289430 10.718581 3.947831 4.545132 5.031474 11.566947 10.780459 11.282289 13.590773 3.310311 1.104377 8.666258 9.355832 6.584809 7.165494 4.160150 5.064318 11.001793 11.500606 12.228322 10.534677 13.203442 14.333934 14.096147 3.837266 3.410819 4.104097 0.000000 10.416884 11.952725 9.756735 12.252697 13.680840 9.389029 10.588150 11.082134 12.645482 3.735213 2.101819 3.358454 7.999520 11.151111 7.331850 7.410506 11.988278 5.150236 5.949109 6.051528 12.704063 11.852536 12.551079 14.574994 2.595640 1.100988 9.904817 10.871197 8.061722 8.188398 5.630407 5.835137 11.978522 12.839235 13.438008 11.720396 14.075541 15.314753 15.109066 2.669508 2.627705 3.657569 1.810008 0.000000 9.307802 10.763219 8.707107 11.713814 13.170352 8.130388 9.749211 10.145783 11.907715 2.676924 2.129757 2.815932 6.775784 10.341127 5.974451 6.391025 11.339832 4.017976 4.596063 5.125713 12.071430 10.972024 12.215733 14.065054 3.274961 1.105191 8.738535 10.137676 6.626515 7.280813 4.184352 5.167255 11.018358 12.552576 13.105832 11.482702 13.605401 14.889955 14.483146 3.343563 3.803083 4.083105 1.777413 1.809216 0.000000 C14H19N7O4S 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 0 0 0 0 0 0 0 362.25929999999977 AuxInfo=1/0/N:25,26,15,16,19,20,13,18,6,10,12,11;23,24,22,17,14,21,8,9,7,2,3,4,5,1/E:(1,2)(3,4)(5,6);(10,11)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.2,10.2,11.2;3.3,4.3,5.3,6.3,7.2,8.2,10.1,11.1,14.3/rA:45S3O1O1OON2NN2N2N2NN2C3C3C3C3C3C3C3C3C3C3CCCCHHHHHHHHHHHHHHHHHHH/rB:s1;s1;;;;s1;;;;;s10s11;s6;s7s8;s13;s13;s4s14;s10;s15s18;s16s18;s5s9s17;s8s9;s4;s5;s11;s11;s6;s7;s15;s16;s19;s20;s22;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2625333 0.0789728 0.0683864 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= 19701 NPrTT= 100283 LenC2= 14827 LenP2D= 44221. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 306 RedAO= T EigKep= 6.25D-04 NBF= 306 NBsUse= 306 1.00D-06 EigRej= -1.00D+00 NBFU= 306 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= 288 288 288 288 288 MxSgAt= 45 MxSgA2= 45. 1 Closed 1 0 1 -1624.49938471865 -1624.69097621545 -0.191591496795 -1624.49654807664 0.194428138805 -1622.98806314201 1.508484934631 -1622.98818113342 -0.000117991410 -1623.67305445297 -0.684873319547 -1622.69684267731 0.976211775657 -1617.68881816862 5.008024508692 -1624.68599449887 -6.997176330254 -1623.17290802971 1.513086469166 -1624.91400746951 -1.741099439803 -1624.80595322500 0.108054244510 -1625.16362517713 -0.357671952127 -1625.21640293953 -0.052777762402 -1625.23259316571 -0.016190226180 -1625.23482075129 -0.002227585579 -1625.23539537752 -0.000574626230 -1625.23548552683 -0.000090149313 -1625.23552481743 -0.000039290597 -1625.23552742269 -0.000002605264 -1625.23552887402 -0.000001451324 -1625.23552898624 -0.000000112223 -1625.23552901683 -0.000000030596 -1625.23552902320 -0.000000006366 -1625.23552902350 -0.000000000305 -1625.23552902359 -0.000000000090 -1625.23552902363 -0.000000000031 -1625.23552902 27 1.618654253205e+03 -8.655377129599e+03 2.990093709205e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=1117933534. IVT= 305560 IEndB= 305560 NGot= 2818572288 MDV= 1715105823 LenX= 1715105823 LenY= 1715011746 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= 46971 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= 45. Will process 46 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111111111 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= 2818571528 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=1117641522. 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= 46971 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 138 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 135 vectors produced by pass 0 Test12= 2.06D-14 1.00D-09 XBig12= 5.38D+03 6.82D+01. AX will form 135 AO Fock derivatives at one time. 135 vectors produced by pass 1 Test12= 2.06D-14 1.00D-09 XBig12= 1.57D+03 7.00D+00. 135 vectors produced by pass 2 Test12= 2.06D-14 1.00D-09 XBig12= 8.40D+00 2.91D-01. 135 vectors produced by pass 3 Test12= 2.06D-14 1.00D-09 XBig12= 7.43D-03 1.18D-02. 109 vectors produced by pass 4 Test12= 2.06D-14 1.00D-09 XBig12= 1.95D-06 8.51D-05. 18 vectors produced by pass 5 Test12= 2.06D-14 1.00D-09 XBig12= 1.54D-10 1.18D-06. 3 vectors produced by pass 6 Test12= 2.06D-14 1.00D-09 XBig12= 2.76D-14 1.90D-08. InvSVY: IOpt=1 It= 1 EMax= 4.26D-14 Solved reduced A of dimension 670 with 138 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 360.82 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 582.615 69.443 300.479 -12.372 8.580 199.376 1460.176 457.224 809.453 7.941 61.841 469.605 (Enter /mnt/data/applications/G09/g09/l716.exe) PT4825.800S Tue Aug 8 17:42:54 2017 -88.27226 -18.81151 -18.80389 -18.76190 -18.76164 -14.08947 -14.08808 -14.03151 -14.02887 -14.02235 -14.01389 -14.00891 -10.01037 -9.99800 -9.98092 -9.97216 -9.95668 -9.95411 -9.95298 -9.95048 -9.94997 -9.94960 -9.92252 -9.91667 -9.91651 -9.91423 -7.86284 -5.88292 -5.88204 -5.87865 -1.00110 -0.99752 -0.97332 -0.96195 -0.91543 -0.87199 -0.87046 -0.85366 -0.83738 -0.79870 -0.77299 -0.72306 -0.71318 -0.69333 -0.69042 -0.66754 -0.64411 -0.64104 -0.60859 -0.59414 -0.57166 -0.56337 -0.55806 -0.52383 -0.51473 -0.49781 -0.49311 -0.47163 -0.46662 -0.45848 -0.45533 -0.45279 -0.43878 -0.43274 -0.42400 -0.41108 -0.40585 -0.40446 -0.40124 -0.39545 -0.39273 -0.38966 -0.38879 -0.38629 -0.38401 -0.37972 -0.37476 -0.37258 -0.35667 -0.33755 -0.33265 -0.33063 -0.32164 -0.31385 -0.31140 -0.29574 -0.28599 -0.27226 -0.26815 -0.25285 -0.24668 -0.24190 -0.23793 -0.23186 -0.23027 -0.22638 -0.21562 -0.20960 -0.19254 -0.18809 -0.13897 -0.08804 -0.07059 -0.06020 -0.04505 -0.03792 -0.01419 0.00125 0.01994 0.03710 0.04513 0.05292 0.07596 0.07629 0.08092 0.08858 0.09303 0.09789 0.09926 0.10886 0.11181 0.11862 0.12159 0.13095 0.13331 0.13628 0.14221 0.15078 0.15756 0.16175 0.16253 0.16559 0.16679 0.17021 0.17524 0.17575 0.17930 0.18476 0.20191 0.20306 0.20545 0.21399 0.21910 0.22258 0.23263 0.23674 0.24070 0.24540 0.25520 0.26181 0.26683 0.26944 0.27355 0.27559 0.27855 0.28463 0.28659 0.29215 0.29756 0.30819 0.31281 0.31868 0.32299 0.32415 0.33076 0.33670 0.34026 0.34549 0.35267 0.35806 0.36268 0.37211 0.37526 0.38602 0.39152 0.39422 0.39989 0.40779 0.41024 0.41391 0.41980 0.42573 0.43215 0.43985 0.44700 0.45542 0.46653 0.46850 0.49529 0.50214 0.50643 0.51084 0.52036 0.53423 0.54184 0.54388 0.55300 0.57741 0.58220 0.59824 0.60374 0.60671 0.61673 0.62455 0.62886 0.63695 0.64668 0.65588 0.66224 0.67101 0.67442 0.68724 0.69780 0.70369 0.71371 0.72892 0.74224 0.75374 0.75698 0.76233 0.77399 0.78191 0.80073 0.81833 0.82309 0.83196 0.84700 0.85505 0.85735 0.87323 0.87655 0.88666 0.89623 0.90905 0.92457 0.93003 0.94290 0.96796 0.98487 0.99589 0.99993 1.00403 1.01479 1.03337 1.04480 1.04796 1.05623 1.06299 1.07194 1.07660 1.07703 1.08847 1.11727 1.13023 1.13465 1.14229 1.15136 1.17217 1.18120 1.18921 1.21036 1.23456 1.27513 1.29102 1.33988 1.34940 1.38032 1.42420 1.43077 1.44825 1.48325 1.49368 1.51961 1.62145 1.73368 1.77221 5.07928 5.11844 5.13460 7.30241 22.27566 22.30125 22.46402 22.48287 22.50514 22.51659 22.53385 22.54818 22.56213 22.56657 22.61371 22.68495 22.70011 22.76188 31.32430 31.47283 31.48320 31.51447 31.53308 31.54979 31.55862 41.42394 41.44869 41.53384 41.53764 191.51601 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 39 40 41 42 43 44 45 S O O O O N N N N N N N 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 H H 1.032351 -0.502186 -0.534698 -0.296072 -0.287898 -0.448390 -0.647606 -0.157778 -0.068534 -0.151881 -0.035475 -0.021909 0.258477 0.282148 -0.260558 -0.301476 0.105694 0.173470 -0.338084 -0.279917 0.177618 -0.352316 -0.509567 -0.501280 -0.597711 -0.614719 0.326746 0.352888 0.266371 0.241270 0.251559 0.263551 0.247473 0.235537 0.266016 0.218127 0.241157 0.227843 0.246244 0.238484 0.237892 0.262803 0.267549 0.222608 0.264179 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 23 24 25 26 S O O O O N N N N N N N C C C C C C C C C C C C C C 1.032351 -0.502186 -0.534698 -0.296072 -0.287898 -0.121644 -0.294718 -0.157778 -0.068534 -0.151881 -0.035475 -0.021909 0.258477 0.282148 0.005812 -0.060206 0.105694 0.173470 -0.086525 -0.016366 0.177618 -0.104843 0.210114 0.213964 0.141468 0.139617 0.00000 -2.40187092e+00 -4.22123234e+00 3.76544199e-01 5.82615496e+02 6.94430664e+01 3.00478728e+02 -1.23722179e+01 8.57978342e+00 1.99376081e+02 -3.8711 -3.6663 -0.0014 -0.0013 0.0010 5.3999 7.3812 19.8919 24.2187 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 7.0274 19.6980 24.1904 34.0709 36.4937 49.1293 54.7843 68.4351 76.2768 86.2788 94.4331 98.1522 108.2993 113.7921 126.7094 136.8186 139.7080 153.2510 156.3828 169.8263 194.3598 204.4004 228.0775 240.2038 244.3025 265.5249 286.6666 319.1409 324.9156 343.7457 375.0967 387.3050 390.4450 404.2772 409.8012 429.9929 439.5666 468.5985 512.5072 529.1852 542.5390 556.5940 560.2713 594.8999 598.8315 629.3943 630.8809 679.3633 696.6850 753.0810 758.1264 789.0463 822.8246 826.1095 827.5851 832.7736 865.0727 893.4701 907.3246 922.8300 941.4824 947.3554 979.0744 983.6012 989.3347 1034.3242 1036.7686 1055.7849 1065.5048 1080.6604 1109.0324 1111.6251 1113.9253 1116.5633 1127.4689 1141.3503 1155.8222 1162.8752 1209.9533 1229.2089 1250.1186 1263.9792 1269.1465 1277.0596 1297.2369 1310.5131 1318.7021 1331.4574 1337.4877 1393.3720 1398.4939 1417.7204 1425.7594 1432.1229 1439.5658 1440.5110 1448.1197 1451.7532 1453.9314 1461.6562 1464.8484 1468.2575 1474.8744 1477.0805 1480.0991 1488.4011 1497.3832 1535.4046 1539.1081 1599.5358 2975.3770 2985.9069 2991.5207 3006.9444 3052.9358 3068.0695 3072.2283 3097.8992 3112.4487 3122.9856 3127.5087 3134.0025 3138.8444 3142.6154 3156.9894 3166.9986 3169.5685 3181.0814 3502.8260 5.4106 4.3171 3.4718 4.7924 6.4588 3.6499 2.5788 5.7251 5.1948 4.5322 3.3922 1.9003 1.7609 2.9856 2.5435 1.3318 3.3600 2.4809 2.3007 4.0141 3.7035 3.2586 6.1735 4.6499 4.1670 4.8115 4.9256 4.1652 6.1159 6.6045 5.7641 8.2883 6.2449 4.1575 3.6787 3.6943 4.4871 4.3096 3.8806 5.9456 3.6878 3.5124 3.7140 2.2766 5.0473 10.9709 6.6907 3.2787 6.1318 4.1907 10.1787 4.9571 3.5660 1.5786 6.2349 10.0899 1.7648 5.1904 6.7432 1.4198 10.5742 15.2771 1.3546 1.3850 2.5842 2.8888 1.6148 1.5000 2.0122 1.2460 1.5898 1.2491 1.2451 1.9418 1.3555 1.4118 1.3128 1.7559 3.0018 2.3055 1.4576 2.7406 2.8327 3.7539 3.7706 2.5723 2.5918 4.2263 3.0298 1.5727 2.5139 1.1530 1.4259 1.5698 1.2017 1.0619 1.0529 1.2748 3.7608 2.1457 1.0667 1.0458 1.7538 1.0576 1.2838 1.1808 5.6915 7.8639 5.5341 6.0912 1.0356 1.0336 1.0336 1.0286 1.1018 1.0793 1.0996 1.0986 1.1048 1.1012 1.0988 1.0893 1.1055 1.1055 1.0886 1.0923 1.0948 1.0976 1.0770 0.0002 0.0010 0.0012 0.0033 0.0051 0.0052 0.0046 0.0158 0.0178 0.0199 0.0178 0.0108 0.0122 0.0228 0.0241 0.0147 0.0386 0.0343 0.0332 0.0682 0.0824 0.0802 0.1892 0.1581 0.1465 0.1999 0.2385 0.2500 0.3804 0.4598 0.4778 0.7325 0.5609 0.4003 0.3640 0.4024 0.5108 0.5576 0.6006 0.9810 0.6395 0.6411 0.6869 0.4747 1.0664 2.5606 1.5690 0.8916 1.7535 1.4003 3.4469 1.8184 1.4225 0.6348 2.5160 4.1228 0.7781 2.4413 3.2707 0.7124 5.5223 8.0782 0.7651 0.7895 1.4902 1.8209 1.0226 0.9851 1.3460 0.8573 1.1521 0.9094 0.9103 1.4263 1.0152 1.0836 1.0333 1.3990 2.5892 2.0524 1.3421 2.5797 2.6883 3.6071 3.7385 2.6029 2.6555 4.4144 3.1934 1.7990 2.8968 1.3654 1.7077 1.8970 1.4672 1.2983 1.3009 1.5830 4.6840 2.7008 1.3486 1.3283 2.2477 1.3595 1.6570 1.5413 7.5187 10.9228 7.7238 9.1821 5.4014 5.4295 5.4500 5.4795 6.0504 5.9856 6.1149 6.2122 6.3056 6.3277 6.3325 6.3038 6.4171 6.4327 6.3925 6.4551 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