Gaussian 09 GINC-KIMIK2073 CBGUSER 000271678 EM64L-G09RevD.01 15-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 364.24869999999976 0 1 AuxInfo=1/0/N:26,15,18,19,22,23,20,21,25,24,17,13,14,16,12,11,8,9,10,7,2,3,6,4,5,1/E:(3,4)(5,6)(7,8)(12,13)(18,19)(21,22)(24,25)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,20.1,21.1,22.1,23.1,24.1,25.1/rA:44SO1O1O1O1O1O1NNNNCC3C3CC3C3CCC3C3C3C3C3C3CHHHHHHHHHHHHHHHHHH/rB:;;s1;s1;;;s1;;;;s8;s2s9s12;s3s10s12;s12;s6s9s10;s1;s9;s10;s17;s17;s20;s21;s11s22s23;s7s11;s25;s8;s15;s15;s15;s18;s18;s18;s19;s19;s19;s20;s21;s22;s23;s11;s26;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-1756.inp" -scrdir="/scratch/" chk=000271678.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000271678 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 32 16 16 16 16 16 16 14 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 1 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 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 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 0 0 0 0 0 0 0 2 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 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 (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 1 1 1 1 2 3 6 7 8 8 9 9 9 10 10 10 11 11 11 12 12 12 15 15 15 17 17 18 18 18 19 19 19 20 20 21 21 22 22 23 23 25 26 26 26 4 5 8 17 13 14 16 25 12 27 13 16 18 14 16 19 24 25 41 13 14 15 28 29 30 20 21 31 32 33 34 35 36 22 37 23 38 24 39 24 40 26 42 43 44 1.4465 1.4549 1.7381 1.7058 1.2116 1.2131 1.2125 1.2096 1.4711 1.0318 1.4124 1.4292 1.492 1.4171 1.4277 1.4933 1.4207 1.4269 1.0241 1.5567 1.5518 1.5353 1.0998 1.0972 1.1023 1.4022 1.4049 1.1054 1.1045 1.104 1.1049 1.1045 1.1043 1.3922 1.1024 1.3881 1.099 1.4068 1.0973 1.4184 1.0869 1.5005 1.0989 1.1051 1.0988 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A76 A77 A78 4 4 4 5 5 8 1 1 12 13 13 16 14 14 16 24 24 25 8 8 8 13 13 14 2 2 9 3 3 10 12 12 12 28 28 29 6 6 9 1 1 20 9 9 9 31 31 32 10 10 10 34 34 35 17 17 22 17 17 23 20 20 24 21 21 24 11 11 22 7 7 11 25 25 25 42 42 43 1 1 1 1 1 1 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 26 26 26 5 8 17 8 17 17 12 27 27 16 18 18 16 19 19 25 41 41 13 14 15 14 15 15 9 12 12 10 12 12 28 29 30 29 30 30 9 10 10 20 21 21 31 32 33 32 33 33 34 35 36 35 36 36 22 37 37 23 38 38 24 39 39 24 40 40 22 23 23 11 26 26 42 43 44 43 44 44 120.0696 106.1985 108.9634 102.9363 112.472 104.708 120.5283 118.4277 111.6227 125.673 118.1641 115.9988 125.6606 117.031 115.7393 126.3138 115.7817 117.9042 108.5042 109.1289 110.6824 115.6649 106.4303 106.3715 120.6419 121.3338 118.0033 119.9945 122.297 117.2713 111.6786 112.055 110.606 107.4302 107.2239 107.6174 121.5297 121.9954 116.3682 121.4047 119.1018 119.4904 109.9361 110.2417 110.3178 109.236 108.5397 108.5296 110.5027 110.0934 109.6046 108.7421 108.5563 109.3095 120.6861 120.331 118.9828 120.7698 119.718 119.512 119.597 119.8589 120.5441 119.3722 119.7536 120.8741 122.7693 117.1463 120.0843 122.1103 124.5872 113.3024 112.7504 109.7276 112.8039 106.5584 108.0499 106.5826 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 4 4 5 5 17 17 4 4 5 5 8 8 1 1 1 27 27 27 16 16 18 18 13 13 18 18 13 13 13 16 16 16 16 16 19 19 14 14 19 19 14 14 14 16 16 16 25 25 41 41 24 24 41 41 8 8 14 14 15 15 8 8 13 13 15 15 8 8 8 13 13 13 14 14 14 1 1 21 21 1 1 20 20 17 17 37 37 17 17 38 38 20 20 39 39 21 21 40 40 7 7 7 11 11 11 1 1 1 1 1 1 1 1 1 1 1 1 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 17 17 17 17 17 17 17 17 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 25 25 25 25 25 25 8 8 8 8 8 8 17 17 17 17 17 17 12 12 12 12 12 12 13 13 13 13 16 16 16 16 18 18 18 18 18 18 14 14 14 14 16 16 16 16 19 19 19 19 19 19 24 24 24 24 25 25 25 25 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 24 24 24 24 26 26 26 26 26 26 12 27 12 27 12 27 20 21 20 21 20 21 13 14 15 13 14 15 2 12 2 12 6 10 6 10 31 32 33 31 32 33 3 12 3 12 6 9 6 9 34 35 36 34 35 36 22 23 22 23 7 26 7 26 2 9 2 9 2 9 3 10 3 10 3 10 28 29 30 28 29 30 28 29 30 22 37 22 37 23 38 23 38 24 39 24 39 24 40 24 40 11 23 11 23 11 22 11 22 42 43 44 42 43 44 120.2151 -23.4603 -6.8038 -150.4792 -124.5636 91.761 -179.8914 -0.5316 -44.2094 135.1504 66.8324 -113.8078 -79.8451 46.9884 163.7212 66.074 -167.0925 -50.3598 179.2396 -2.4027 4.0985 -177.5437 179.9598 3.6437 -4.8059 178.8779 -25.8158 -146.2986 93.852 158.5749 38.0921 -81.7573 -173.2831 14.1295 -8.2347 179.1779 173.7032 -9.9993 8.4847 -175.2178 -80.1043 159.7591 39.4898 86.4388 -33.6978 -153.9671 -0.2493 179.7783 179.547 -0.4254 -0.3063 179.7276 179.9013 -0.0648 -52.5616 129.0926 -175.5316 6.1226 66.5815 -111.7643 53.5178 -134.0782 176.1575 -11.4385 -65.9229 106.4811 62.6974 -176.7157 -56.6358 -55.0133 65.5737 -174.3464 -178.8797 -58.2928 61.7871 179.2909 -0.8369 -0.0665 179.8057 -179.2537 0.5736 0.1186 179.9459 -0.0575 179.9305 -179.9313 0.0566 -0.0454 179.8492 -179.8731 0.0215 -179.8407 0.1309 0.1714 -179.8569 179.8934 -0.0798 0.0 -179.9732 118.4916 -0.1076 -118.7714 -61.5433 179.8575 61.1937 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 238 264 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 44 44 44 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= 19306 NPrTT= 98502 LenC2= 15613 LenP2D= 47645. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 304 RedAO= T EigKep= 4.74D-04 NBF= 304 NBsUse= 304 1.00D-06 EigRej= -1.00D+00 NBFU= 304 Using GEDIIS/GDIIS optimizer. local minimum Step number 24 out of a maximum of 238 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00041 0.00070 0.00298 0.00402 0.00478 0.00713 0.00999 0.01092 0.01295 0.01329 0.01357 0.01370 0.01377 0.01418 0.01765 0.01829 0.01884 0.01955 0.02037 0.02079 0.02107 0.02121 0.02152 0.02244 0.02850 0.03312 0.03488 0.03592 0.04209 0.05282 0.05678 0.05799 0.07131 0.07369 0.07415 0.07439 0.07451 0.07513 0.07635 0.07989 0.10098 0.10320 0.11627 0.12569 0.12934 0.15386 0.15646 0.15665 0.15790 0.15904 0.16000 0.16001 0.16002 0.16005 0.16008 0.16010 0.16017 0.16036 0.16061 0.16197 0.16329 0.16523 0.16774 0.17962 0.18714 0.21888 0.22353 0.23090 0.23365 0.23935 0.24589 0.24783 0.24849 0.24919 0.24941 0.25067 0.25210 0.25516 0.25716 0.26871 0.27493 0.27677 0.29325 0.30092 0.31910 0.32861 0.33101 0.33117 0.33127 0.33143 0.33192 0.33218 0.33244 0.33288 0.33429 0.33598 0.33696 0.33788 0.33797 0.33833 0.33958 0.34529 0.35071 0.36141 0.36791 0.39462 0.39899 0.40536 0.41513 0.41789 0.42228 0.42706 0.43424 0.43703 0.44238 0.44970 0.45692 0.46537 0.52472 0.53420 0.55873 0.90841 0.95124 0.99002 0.99456 1.00217 RFO step: Lambda=-4.75173328D-08. 1 2 3 0.00141445 0.00000169 0.00000000 0.00000159 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 R40 R41 R42 R43 R44 R45 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 A76 A77 A78 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 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 3.07700 3.09677 3.62338 3.54983 2.38451 2.37937 2.37619 2.38581 2.81533 1.97497 2.64102 2.68010 2.80629 2.65394 2.67804 2.80578 2.68066 2.65452 1.93374 2.92268 2.91005 2.95886 2.08468 2.08781 2.08101 2.65298 2.65597 2.07680 2.08045 2.08201 2.08377 2.07529 2.08002 2.66440 2.07017 2.65646 2.06798 2.69178 2.06135 2.69123 2.07299 2.88685 2.08986 2.07693 2.08969 2.09677 1.92657 1.86742 1.81189 1.94770 1.78946 1.94698 1.79306 1.89098 2.17604 2.07919 2.02525 2.18884 2.03639 2.04903 2.24860 2.01337 2.02121 1.93849 1.93416 1.83143 2.00892 1.87591 1.86356 2.14087 2.08257 2.05796 2.10790 2.13190 2.03530 1.91578 1.92874 1.89482 1.89574 1.91909 1.90974 2.10541 2.13042 2.04735 2.09995 2.02566 2.15744 1.87495 1.91587 1.91690 1.93667 1.92174 1.89774 1.91440 1.88644 1.90661 1.92037 1.89750 1.93846 2.06486 2.11310 2.10493 2.05418 2.10216 2.12684 2.09108 2.10700 2.08509 2.10472 2.08184 2.09663 2.14443 2.04471 2.09404 2.15418 2.14784 1.98116 1.94071 1.89497 1.94531 1.89641 1.88730 1.89818 2.03876 0.01659 -0.23032 -2.25250 -2.25994 2.00108 3.00570 -0.15307 -0.95128 2.17313 0.97817 -2.18060 -1.16695 1.08909 3.09440 0.79438 3.05042 -1.22746 3.06979 -0.13643 0.01043 3.08740 -3.13448 0.00960 -0.07283 3.07125 -0.11009 -2.21759 1.97996 3.10675 0.99926 -1.08639 -3.02740 0.24763 -0.03331 -3.04146 3.07354 -0.07058 0.08041 -3.06371 -1.17820 3.01116 0.89998 1.82806 -0.26576 -2.37694 0.00610 -3.14004 -3.13893 -0.00189 -0.00494 3.13439 3.14011 -0.00375 -0.69014 2.51385 -2.90578 0.29821 1.30404 -1.77515 0.71275 -2.56427 2.93059 -0.34643 -1.27236 1.73380 1.07896 -3.11373 -1.01921 -0.98571 1.10479 -3.08388 3.13292 -1.05977 1.03475 3.11606 -0.05163 -0.00699 3.10850 -3.11334 0.02985 0.01043 -3.12955 -0.00208 3.13513 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0.00014 -0.00006 0.00003 0.00006 0.00002 0.00004 0.00007 0.00009 0.00003 0.00005 0.00074 0.00073 0.00069 0.00068 0.00066 0.00065 -0.00006 -0.00009 -0.00009 0.00002 -0.00001 -0.00001 -0.00002 0.00000 -0.00008 -0.00006 0.00002 0.00003 0.00008 0.00008 0.00031 0.00035 0.00035 0.00025 0.00029 0.00029 0.00013 0.00011 0.00001 -0.00001 -0.00008 -0.00009 0.00003 0.00002 -0.00137 -0.00133 -0.00137 -0.00148 -0.00143 -0.00148 0.00006 0.00008 -0.00001 0.00002 -0.00014 -0.00027 -0.00008 -0.00020 0.00000 -0.00002 0.00005 0.00003 -0.00001 -0.00003 -0.00005 -0.00002 -0.00010 -0.00007 -0.00002 0.00000 -0.00002 0.00001 -0.00001 0.00000 0.00002 0.00001 -0.00005 -0.00002 -0.00004 -0.00001 0.00001 0.00000 0.00002 0.00000 -0.00007 -0.00001 -0.00008 0.00002 0.00001 0.00000 -0.00002 0.00001 -0.00001 0.00008 0.00006 0.00000 -0.00003 0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00003 -0.00250 -0.00232 -0.00247 -0.00237 -0.00219 -0.00235 0.00003 -0.00009 0.00056 0.00045 -0.00002 -0.00006 -0.00003 0.00003 -0.00008 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-0.00021 -0.00035 0.00156 0.00149 0.00140 0.00133 0.00119 0.00112 0.00006 0.00017 0.00007 0.00012 0.00024 0.00013 0.00037 0.00054 0.00003 0.00020 -0.00026 -0.00021 0.00007 0.00012 0.00205 0.00220 0.00220 0.00174 0.00190 0.00189 0.00044 0.00069 0.00010 0.00036 -0.00042 -0.00047 -0.00010 -0.00015 -0.00270 -0.00263 -0.00270 -0.00299 -0.00292 -0.00299 0.00010 0.00013 -0.00001 0.00002 -0.00022 -0.00054 -0.00011 -0.00042 0.00003 -0.00013 -0.00007 -0.00023 0.00005 -0.00011 -0.00014 -0.00040 -0.00005 -0.00032 -0.00012 -0.00039 0.00020 0.00020 0.00022 0.00020 0.00020 0.00022 0.00019 0.00020 0.00022 -0.00009 -0.00020 -0.00002 -0.00012 0.00006 -0.00011 -0.00002 -0.00019 0.00005 0.00002 0.00015 0.00013 0.00002 -0.00001 0.00020 0.00016 -0.00001 -0.00004 0.00001 -0.00002 -0.00002 0.00001 0.00002 0.00004 -0.00461 -0.00435 -0.00468 -0.00429 -0.00403 -0.00437 3.07703 3.09667 3.62394 3.55029 2.38449 2.37930 2.37616 2.38584 2.81526 1.97496 2.64099 2.68007 2.80628 2.65406 2.67807 2.80574 2.68069 2.65450 1.93374 2.92274 2.91007 2.95894 2.08471 2.08783 2.08102 2.65299 2.65593 2.07681 2.08047 2.08197 2.08378 2.07530 2.07998 2.66444 2.07014 2.65651 2.06797 2.69180 2.06133 2.69123 2.07302 2.88688 2.08989 2.07693 2.08970 2.09671 1.92696 1.86739 1.81178 1.94762 1.78935 1.94686 1.79310 1.89112 2.17603 2.07916 2.02532 2.18886 2.03648 2.04888 2.24866 2.01335 2.02117 1.93849 1.93419 1.83146 2.00899 1.87588 1.86344 2.14088 2.08255 2.05798 2.10795 2.13199 2.03512 1.91576 1.92868 1.89487 1.89578 1.91906 1.90975 2.10548 2.13034 2.04736 2.09977 2.02573 2.15755 1.87494 1.91594 1.91683 1.93651 1.92190 1.89774 1.91452 1.88654 1.90648 1.92020 1.89751 1.93854 2.06479 2.11314 2.10496 2.05411 2.10218 2.12689 2.09109 2.10702 2.08507 2.10472 2.08184 2.09662 2.14442 2.04469 2.09406 2.15421 2.14784 1.98113 1.94041 1.89502 1.94554 1.89632 1.88728 1.89831 2.03848 0.01617 -0.23071 -2.25302 -2.26015 2.00073 3.00727 -0.15158 -0.94987 2.17446 0.97936 -2.17949 -1.16689 1.08927 3.09446 0.79450 3.05066 -1.22733 3.07017 -0.13589 0.01046 3.08759 -3.13474 0.00939 -0.07276 3.07137 -0.10805 -2.21538 1.98215 3.10849 1.00115 -1.08450 -3.02696 0.24833 -0.03320 -3.04110 3.07313 -0.07104 0.08031 -3.06386 -1.18090 3.00853 0.89728 1.82507 -0.26868 -2.37993 0.00620 -3.13991 -3.13894 -0.00187 -0.00516 3.13385 3.14000 -0.00417 -0.69011 2.51373 -2.90585 0.29798 1.30409 -1.77526 0.71261 -2.56467 2.93054 -0.34675 -1.27248 1.73342 1.07916 -3.11352 -1.01899 -0.98551 1.10499 -3.08367 3.13312 -1.05957 1.03496 3.11597 -0.05183 -0.00701 3.10837 -3.11329 0.02974 0.01042 -3.12974 -0.00203 3.13515 -3.11755 0.01964 -0.00481 3.13828 3.13533 -0.00477 -3.13902 0.00721 0.00692 -3.13003 -3.14092 -0.00371 -0.00084 3.13637 2.04530 -0.03992 -2.13070 -1.09373 3.10425 1.01347 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000050 0.000010 0.006498 0.001414 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.830752e-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 1 1 1 1 2 3 6 7 8 8 9 9 9 10 10 10 11 11 11 12 12 12 15 15 15 17 17 18 18 18 19 19 19 20 20 21 21 22 22 23 23 25 26 26 26 4 5 8 17 13 14 16 25 12 27 13 16 18 14 16 19 24 25 41 13 14 15 28 29 30 20 21 31 32 33 34 35 36 22 37 23 38 24 39 24 40 26 42 43 44 1.6283 1.6387 1.9174 1.8785 1.2618 1.2591 1.2574 1.2625 1.4898 1.0451 1.3976 1.4182 1.485 1.4044 1.4172 1.4848 1.4185 1.4047 1.0233 1.5466 1.5399 1.5658 1.1032 1.1048 1.1012 1.4039 1.4055 1.099 1.1009 1.1018 1.1027 1.0982 1.1007 1.4099 1.0955 1.4057 1.0943 1.4244 1.0908 1.4241 1.097 1.5277 1.1059 1.0991 1.1058 -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 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 A76 A77 A78 4 4 4 5 5 8 1 1 12 13 13 16 14 14 16 24 24 25 8 8 8 13 13 14 2 2 9 3 3 10 12 12 12 28 28 29 6 6 9 1 1 20 9 9 9 31 31 32 10 10 10 34 34 35 17 17 22 17 17 23 20 20 24 21 21 24 11 11 22 7 7 11 25 25 25 42 42 43 1 1 1 1 1 1 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 26 26 26 5 8 17 8 17 17 12 27 27 16 18 18 16 19 19 25 41 41 13 14 15 14 15 15 9 12 12 10 12 12 28 29 30 29 30 30 9 10 10 20 21 21 31 32 33 32 33 33 34 35 36 35 36 36 22 37 37 23 38 38 24 39 39 24 40 40 22 23 23 11 26 26 42 43 44 43 44 44 120.1358 110.3841 106.9951 103.8139 111.5947 102.5285 111.5537 102.7349 108.3449 124.6777 119.129 116.0384 125.4112 116.6765 117.4008 128.8355 115.3575 115.8067 111.0675 110.8193 104.9334 115.1025 107.4815 106.774 122.6629 119.3225 117.9126 120.7739 122.1486 116.6142 109.7663 110.5084 108.5653 108.6178 109.9559 109.4199 120.631 122.0642 117.3047 120.3183 116.0617 123.6121 107.4268 109.7711 109.8304 110.9632 110.1075 108.7323 109.6868 108.0851 109.2408 110.0288 108.7188 111.0656 118.3077 121.0718 120.6033 117.6956 120.4452 121.8592 119.8102 120.7222 119.4671 120.5916 119.2805 120.1278 122.8668 117.153 119.9797 123.4257 123.0621 113.512 111.1945 108.5737 111.4578 108.6565 108.1344 108.7576 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 4 4 5 5 17 17 4 4 5 5 8 8 1 1 1 27 27 27 16 16 18 18 13 13 18 18 13 13 13 16 16 16 16 16 19 19 14 14 19 19 14 14 14 16 16 16 25 25 41 41 24 24 41 41 8 8 14 14 15 15 8 8 13 13 15 15 8 8 8 13 13 13 14 14 14 1 1 21 21 1 1 20 20 17 17 37 37 17 17 38 38 20 20 39 39 21 21 40 40 7 7 7 11 11 1 1 1 1 1 1 1 1 1 1 1 1 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 17 17 17 17 17 17 17 17 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 25 25 25 25 25 8 8 8 8 8 8 17 17 17 17 17 17 12 12 12 12 12 12 13 13 13 13 16 16 16 16 18 18 18 18 18 18 14 14 14 14 16 16 16 16 19 19 19 19 19 19 24 24 24 24 25 25 25 25 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 24 24 24 24 26 26 26 26 26 12 27 12 27 12 27 20 21 20 21 20 21 13 14 15 13 14 15 2 12 2 12 6 10 6 10 31 32 33 31 32 33 3 12 3 12 6 9 6 9 34 35 36 34 35 36 22 23 22 23 7 26 7 26 2 9 2 9 2 9 3 10 3 10 3 10 28 29 30 28 29 30 28 29 30 22 37 22 37 23 38 23 38 24 39 24 39 24 40 24 40 11 23 11 23 11 22 11 22 42 43 44 42 43 116.8124 0.9505 -13.1966 -129.0585 -129.4847 114.6534 172.2142 -8.7705 -54.5042 124.5112 56.0452 -124.9394 -66.8613 62.4004 177.2958 45.5145 174.7762 -70.3284 175.8861 -7.8168 0.5976 176.8947 -179.5923 0.5502 -4.1726 175.9699 -6.3079 -127.0583 113.4431 178.0036 57.2532 -62.2454 -173.4572 14.1884 -1.9083 -174.2627 176.101 -4.0437 4.6072 -175.5375 -67.5061 172.5269 51.5649 104.7402 -15.2268 -136.1888 0.3495 -179.9112 -179.8475 -0.1082 -0.2828 179.5873 179.9149 -0.2149 -39.5422 144.033 -166.4891 17.0861 74.7159 -101.7089 40.8375 -146.9219 167.9104 -19.849 -72.9011 99.3395 61.8201 -178.4034 -58.3965 -56.4769 63.2995 -176.6935 179.5033 -60.7202 59.2867 178.5372 -2.9584 -0.4008 178.1037 -178.3815 1.7105 0.5979 -179.3101 -0.1192 179.6297 -178.6309 1.1179 -0.2765 179.8111 179.6301 -0.2823 -179.8518 0.4159 0.3962 -179.3361 -179.9606 -0.2133 -0.0489 179.6983 117.4509 -2.0379 -121.8117 -62.4198 178.0914 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 364.24869999999976 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4.601113 4.791271 3.360849 5.252658 2.505573 6.837370 4.830895 1.098197 6.455045 8.158814 7.543896 9.033719 8.772157 10.283065 11.769785 6.582556 6.228352 4.797315 5.560400 5.824332 4.809436 4.899484 1.803173 0.000000 5.625433 6.119721 2.576436 7.146049 4.621560 3.663477 8.241841 5.134243 4.474559 2.119702 8.871535 4.113903 4.870014 2.678403 4.503325 3.286082 6.132894 5.727098 1.100697 5.462282 7.520014 6.426642 8.235866 7.769231 9.063950 10.556443 6.050914 5.590111 4.172196 4.466588 6.548853 5.826606 6.006650 1.790659 1.812879 0.000000 2.997177 5.712655 2.149967 4.503703 3.230009 6.333751 4.710422 3.111657 5.587753 4.142709 4.672149 3.658277 4.949340 3.028629 4.487707 5.309375 2.181406 6.978319 4.452860 1.095486 3.463176 2.181895 3.932157 3.450566 5.173510 6.696903 4.066293 5.222345 5.192553 4.042179 7.301114 7.690378 7.175050 4.057056 5.530926 4.416238 0.000000 2.883201 5.974198 5.878307 2.461224 4.136072 8.413219 6.434787 4.259139 6.950233 6.925034 4.614591 5.554326 6.025083 5.942664 6.676416 7.392162 2.175230 7.803500 7.734923 3.457585 1.094326 3.945360 2.190347 3.461154 5.946870 7.021933 4.343611 6.771266 7.650173 6.666932 7.655375 8.846310 7.748742 7.259360 8.610648 8.143724 4.351908 0.000000 5.035646 8.095206 4.442916 6.229283 5.461463 8.717614 2.185498 5.346299 8.108582 6.541343 2.741547 6.113453 7.435264 5.499771 6.733865 7.770937 3.414307 9.483139 6.542730 2.179276 3.942091 1.090817 3.451050 2.178892 2.779522 4.299226 6.143832 7.384873 7.470293 6.057264 9.783117 10.208344 9.619912 5.972579 7.604597 6.326417 2.524984 5.036097 0.000000 4.961886 8.275085 7.045876 4.948369 6.037701 10.325809 4.900934 6.079632 9.097003 8.576065 2.640791 7.400623 8.185373 7.506476 8.348524 9.316242 3.403258 10.101289 9.099583 3.933995 2.165150 3.461396 1.096982 2.190850 4.042194 4.792164 6.322958 8.544599 9.342913 8.045332 10.044704 11.101136 10.050914 8.480283 10.068731 9.318854 5.029104 2.520031 4.357643 0.000000 6.535933 9.924217 7.652722 6.920362 7.412747 11.470880 3.221910 7.388277 10.501859 9.510823 1.023294 8.600090 9.644792 8.422531 9.379256 10.488006 4.701149 11.667104 9.755823 4.526505 3.933152 3.378619 2.530007 2.074303 2.066851 2.505956 7.813467 9.718971 10.319766 8.844261 11.736348 12.588331 11.659673 9.074857 10.776500 9.770669 5.506589 4.643448 3.746931 2.294297 0.000000 8.732891 12.180910 9.211010 9.308059 9.340155 13.114099 3.167541 9.550028 12.471809 11.132930 2.771647 10.605226 11.747001 10.155475 11.335341 12.235940 6.874823 13.699317 11.076732 6.355526 6.325992 5.005573 4.967882 4.134595 2.185942 1.105904 10.107690 11.809867 12.181070 10.690809 13.897460 14.559015 13.647408 10.300343 12.065977 10.975596 7.140987 7.099756 4.844575 4.786653 2.583549 0.000000 9.237447 12.502937 9.111160 10.010014 9.836436 13.324031 2.566821 9.734053 12.735809 11.203268 3.372160 10.701988 11.994179 10.184767 11.221246 12.423869 7.376361 14.063343 11.065091 6.584299 7.084020 5.174712 5.795797 4.669253 2.147388 1.099065 10.343065 11.736567 12.014550 10.441953 14.296297 14.843907 14.123587 10.380910 12.080544 10.787298 7.186816 7.985797 4.685919 5.841158 3.575039 1.791258 0.000000 8.731177 11.969646 9.188614 9.253760 9.583180 13.388761 3.193137 9.264126 12.512168 11.274189 2.745689 10.414462 11.632192 10.144903 10.946614 12.398890 6.862783 13.779177 11.367717 6.354417 6.298810 5.004517 4.935277 4.116511 2.189181 1.105815 9.719019 11.311528 11.848996 10.222932 13.879382 14.632903 13.858055 10.726399 12.417272 11.177813 7.141754 7.064687 4.853098 4.739648 2.532758 1.790842 1.792319 0.000000 0.4214174 0.0910206 0.0826304 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= 286 286 287 288 289 MxSgAt= 44 MxSgA2= 44. 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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= 19306 NPrTT= 98502 LenC2= 15418 LenP2D= 46940. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 304 RedAO= T EigKep= 5.62D-04 NBF= 304 NBsUse= 304 1.00D-06 EigRej= -1.00D+00 NBFU= 304 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= 285 285 286 288 288 MxSgAt= 44 MxSgA2= 44. 1 Closed 1 0 1 -1648.08444088898 -1647.52551936977 0.558921519213 -1648.70637252766 -1.180853157894 -1648.75125390231 -0.044881374653 -1648.95827595944 -0.207022057126 -1648.99647267636 -0.038196716918 -1649.00075235270 -0.004279676346 -1649.00096798219 -0.000215629484 -1649.00103615651 -0.000068174321 -1649.00104180880 -0.000005652287 -1649.00110931021 -0.000067501419 -1649.00111534507 -0.000006034859 -1649.00111260507 0.000002740004 -1649.00111592680 -0.000003321733 -1649.00111601578 -0.000000088977 -1649.00111601898 -0.000000003200 -1649.00111601929 -0.000000000310 -1649.00111601926 0.000000000033 -1649.00111601926 -0.000000000004 -1649.00111602 19 1.644367819821e+03 -9.183734560931e+03 3.233629556405e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 299534 IEndB= 299534 NGot= 402653184 MDV= 402463011 LenX= 402463011 LenY= 402370154 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. 2.43501163e+00 3.48504963e-01 8.86841790e-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 16 8 8 8 8 8 8 7 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 1 0.037138107 -0.026156087 0.104123395 -0.008842438 0.064969876 0.025653114 0.055543402 -0.032198564 0.014920112 -0.010115692 0.179238473 -0.052139508 -0.083213759 -0.123232366 -0.094453839 -0.040667001 -0.025795912 -0.040579778 -0.034494354 -0.064076016 0.015662758 -0.016188315 -0.006313029 0.048982626 -0.001394490 -0.001278903 -0.003718596 -0.000553979 0.001178581 -0.005357513 -0.001542675 -0.004636935 0.001136315 -0.004269114 -0.003404763 -0.012962102 0.004817495 -0.063528262 -0.026978223 -0.059683582 0.023015877 -0.013890697 0.008710663 0.000443855 0.014121232 0.039996082 0.025596851 0.044793160 0.067360783 -0.015977444 0.006641816 -0.003928320 0.000528888 0.001448743 -0.001083735 -0.003841574 0.002905229 -0.014535120 -0.011149329 -0.000068688 -0.008874207 0.018827586 -0.004337482 -0.000328481 -0.014808341 0.003669073 0.001960206 -0.007105038 0.001658218 0.019421556 0.005373637 -0.000205619 0.022567935 0.066478713 -0.016745572 0.018697355 -0.008237382 0.002846236 0.006152310 0.000540705 -0.008629914 -0.001676936 0.004395748 -0.001666590 -0.004637351 -0.002690182 -0.001846107 0.001608930 -0.001294219 -0.003169584 0.004763387 -0.003246929 -0.000544953 0.004394962 -0.000537732 0.000208438 0.000636597 -0.000513382 0.000078413 -0.000069078 0.001683549 0.000948007 0.001324945 0.004780614 0.001374217 -0.000901789 0.004072877 -0.000194156 0.002863259 0.004482200 0.000157077 -0.000853178 -0.002632075 0.000536891 -0.000843606 0.006091861 -0.001597243 0.004561374 0.003909165 -0.000846849 0.000742490 -0.002207250 0.000636441 -0.000357880 0.003119243 -0.004303947 -0.003601356 0.001214519 -0.000457209 -0.000605399 0.004918899 0.002192655 0.179238473 0.030987336 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1649.08955234018 -1649.08956896068 -0.000016620505 -1649.08956707255 0.000001888137 -1649.08956912218 -0.000002049636 -1649.08956913191 -0.000000009729 -1649.08956913694 -0.000000005024 -1649.08956913844 -0.000000001509 -1649.08956913852 -0.000000000077 -1649.08956913853 -0.000000000010 -1649.08956914 9 1.642348045245e+03 -9.067495527076e+03 3.176956863814e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 299534 IEndB= 299534 NGot= 402653184 MDV= 402463011 LenX= 402463011 LenY= 402370154 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. (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 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0.50420 0.25388 0.50436 0.22241 0.50468 0.25701 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 S O O O O O O N 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 H 0.886396 -0.226856 -0.237930 -0.520171 -0.522481 -0.240617 -0.244503 -0.487023 -0.176879 -0.188593 -0.445458 -0.022077 0.218350 0.261277 -0.685837 0.254841 -0.026174 -0.594955 -0.600249 -0.193450 -0.259060 -0.348868 -0.434621 0.515269 0.221194 -0.796830 0.335293 0.248562 0.227931 0.274670 0.267932 0.252069 0.263309 0.264466 0.267515 0.250449 0.325552 0.296879 0.319781 0.232379 0.315046 0.241922 0.273231 0.238318 0.00000 1.82842124e+00 2.53600971e-01 7.32627395e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 4.6474 0.6446 1.8622 5.0479 -111.0648 -172.5235 -161.6840 21.0990 -15.7623 1.2748 37.3593 -24.0994 -13.2599 21.0990 -15.7623 1.2748 364.4622 -92.6440 -15.7559 7.6686 97.6614 -14.2227 -2.7591 -13.3358 -21.9661 22.5266 -10516.5273 -2449.8624 -960.6347 323.7505 -335.5717 462.5852 58.8207 -100.6030 29.4029 -2785.8900 -2449.5183 -556.5250 -111.0956 -42.7442 48.1038 0 -1649.0895691 8.271E-9 1.63E-5 27.7757097,-17.9173245,-9.8583852,15.6865661,-11.7188622,0.9477811 C01 [X(C15H18N4O6S1)] 1.8284212 0.253601 0.7326274 @ -0.000026041 -0.000041309 -0.000005931 -0.000003252 0.000002014 -0.000003724 -0.000042503 0.000025692 -0.000012008 0.000003243 0.000033238 -0.000037444 -0.000002546 0.000032717 0.000025922 0.000007424 0.000004941 -0.000001980 0.000011109 -0.000011134 -0.000019740 0.000039659 0.000006424 -0.000001805 -0.000001094 0.000014692 0.000011085 -0.000042917 0.000009419 -0.000032238 -0.000015121 0.000020670 0.000009431 -0.000043720 -0.000043638 0.000003152 0.000006344 0.000006404 -0.000007770 0.000081554 0.000000344 0.000038823 -0.000002660 0.000001154 -0.000013900 0.000011095 -0.000033755 0.000001729 0.000027128 -0.000000673 0.000014389 0.000005087 0.000001353 0.000008659 0.000000602 0.000015402 -0.000007518 0.000017753 0.000005116 -0.000008328 0.000010819 -0.000010072 0.000017140 -0.000023637 0.000003025 -0.000002235 -0.000006225 -0.000007391 0.000004456 0.000013109 0.000008047 -0.000003655 -0.000002246 -0.000014840 0.000003119 0.000015037 0.000003304 0.000016285 -0.000013348 -0.000010960 0.000014491 0.000002810 -0.000008476 0.000005415 0.000004986 -0.000000938 0.000000930 -0.000001732 -0.000001895 0.000001997 -0.000005449 0.000010826 0.000001386 0.000000358 0.000001096 0.000000089 0.000001934 0.000009876 0.000002167 0.000000350 0.000004873 -0.000000718 -0.000004844 -0.000004835 -0.000005354 -0.000004733 -0.000007438 -0.000004690 -0.000003073 -0.000003400 -0.000002496 -0.000001147 0.000000902 0.000001113 -0.000004247 -0.000002429 -0.000001939 -0.000001062 -0.000001393 0.000004399 0.000002716 -0.000001512 0.000002603 -0.000009296 -0.000017460 -0.000004055 -0.000000619 0.000001249 0.000002778 -0.000001608 0.000000772 -0.000014031 364.24869999999976 AuxInfo=1/0/N:26,15,18,19,22,23,20,21,25,24,17,13,14,16,12,11,8,9,10,7,2,3,6,4,5,1/E:(3,4)(5,6)(7,8)(12,13)(18,19)(21,22)(24,25)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,20.1,21.1,22.1,23.1,24.1,25.1/rA:44SO1O1O1O1O1O1NNNNCC3C3CC3C3CCC3C3C3C3C3C3CHHHHHHHHHHHHHHHHHH/rB:;;s1;s1;;;s1;;;;s8;s2s9s12;s3s10s12;s12;s6s9s10;s1;s9;s10;s17;s17;s20;s21;s11s22s23;s7s11;s25;s8;s15;s15;s15;s18;s18;s18;s19;s19;s19;s20;s21;s22;s23;s11;s26;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2023 CBGUSER 000271678 EM64L-G09RevD.01 15-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 126 C1[X(C15H18N4O6S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 364.24869999999976 0 1 AuxInfo=1/0/N:26,15,18,19,22,23,20,21,25,24,17,13,14,16,12,11,8,9,10,7,2,3,6,4,5,1/E:(3,4)(5,6)(7,8)(12,13)(18,19)(21,22)(24,25)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,20.1,21.1,22.1,23.1,24.1,25.1/rA:44SO1O1O1O1O1O1NNNNCC3C3CC3C3CCC3C3C3C3C3C3CHHHHHHHHHHHHHHHHHH/rB:;;s1;s1;;;s1;;;;s8;s2s9s12;s3s10s12;s12;s6s9s10;s1;s9;s10;s17;s17;s20;s21;s11s22s23;s7s11;s25;s8;s15;s15;s15;s18;s18;s18;s19;s19;s19;s20;s21;s22;s23;s11;s26;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-28388.inp" -scrdir="/scratch/" chk=000271678-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 000271678 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 32 16 16 16 16 16 16 14 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 1 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 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 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 0 0 0 0 0 0 0 2 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 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 (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| 0.000091 0.000028 0.069206 0.019361 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -7.021089e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2599.1010418275 304 708 304 100 100 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 44 44 44 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 0 364.24869999999976 AuxInfo=1/0/N:26,15,18,19,22,23,20,21,25,24,17,13,14,16,12,11,8,9,10,7,2,3,6,4,5,1/E:(3,4)(5,6)(7,8)(12,13)(18,19)(21,22)(24,25)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,20.1,21.1,22.1,23.1,24.1,25.1/rA:44SO1O1O1O1O1O1NNNNCC3C3CC3C3CCC3C3C3C3C3C3CHHHHHHHHHHHHHHHHHH/rB:;;s1;s1;;;s1;;;;s8;s2s9s12;s3s10s12;s12;s6s9s10;s1;s9;s10;s17;s17;s20;s21;s11s22s23;s7s11;s25;s8;s15;s15;s15;s18;s18;s18;s19;s19;s19;s20;s21;s22;s23;s11;s26;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.587431 0.000000 3.531311 4.825103 0.000000 1.628279 3.671421 5.116525 0.000000 1.638738 3.804732 3.174704 2.831259 0.000000 5.635918 4.659369 4.653843 6.574390 4.331642 0.000000 7.065569 10.217192 6.562296 8.080587 7.547045 10.829068 0.000000 1.917413 2.841603 2.886840 2.915936 2.804001 5.473576 7.436457 0.000000 4.144284 2.334288 4.141529 4.822417 3.385410 2.325896 10.292328 3.704714 0.000000 4.132409 4.126055 2.316724 5.457353 3.073912 2.341246 8.671593 3.705164 2.421508 0.000000 6.077307 9.452115 6.806224 6.687458 6.861935 10.767358 2.349682 6.814704 9.890576 8.739947 0.000000 2.827520 2.428104 2.453613 3.917888 2.883671 4.196358 8.273446 1.489811 2.523672 2.506278 7.941187 0.000000 3.286928 1.261827 3.772548 3.895563 3.096462 3.622749 9.605489 2.503617 1.397569 2.865620 9.071616 1.546617 0.000000 3.223307 3.752157 1.259106 4.667202 2.668162 3.644240 7.664621 2.494341 2.885070 1.404408 7.654878 1.539930 2.604652 0.000000 4.196080 3.085009 3.086947 5.164420 4.432747 4.975812 8.800441 2.423506 3.411665 3.362182 8.682228 1.565759 2.509687 2.492928 0.000000 4.547642 3.645045 3.636311 5.554580 3.415411 1.257427 9.924784 4.227963 1.418246 1.417155 9.790268 2.940388 2.494010 2.507422 3.812516 0.000000 1.878492 5.334971 3.814282 2.822780 2.912062 7.035519 5.293222 2.961059 5.825321 5.202171 4.201009 4.094353 4.975705 4.118832 5.198139 5.970602 0.000000 5.179054 2.811305 5.616750 5.494909 4.421433 2.723923 11.659287 4.930935 1.485022 3.757358 11.120812 3.896412 2.485764 4.364124 4.654218 2.462881 6.977360 0.000000 5.141156 5.605729 2.726528 6.577812 3.918409 2.781118 8.536330 4.913043 3.769125 1.484754 8.916731 3.861705 4.347155 2.459505 4.569674 2.479821 5.865255 4.937992 0.000000 2.856956 6.029077 3.186078 4.124995 3.438607 7.095015 4.261051 3.384810 6.186385 5.017613 3.770089 4.269141 5.441506 3.899212 5.177885 6.059429 1.403897 7.494440 5.404680 0.000000 2.797137 6.175661 5.216918 2.994158 3.962336 8.241324 5.390136 4.035302 6.934103 6.540591 3.725473 5.310209 6.032107 5.488955 6.381252 7.202216 1.405480 7.951192 7.215677 2.476054 0.000000 4.161726 7.396113 4.310785 5.232172 4.763357 8.391011 2.904278 4.689134 7.586731 6.284666 2.496878 5.621465 6.840451 5.192907 6.390001 7.396922 2.415812 8.899955 6.485790 1.409938 2.851420 0.000000 4.112678 7.510026 5.959751 4.391456 5.144510 9.370391 4.390772 5.170748 8.199414 7.546000 2.425770 6.439292 7.311373 6.462131 7.391041 8.349122 2.405829 9.280170 8.046104 2.837015 1.405738 2.466679 0.000000 4.661302 8.051264 5.595983 5.342492 5.481276 9.446274 2.990170 5.448487 8.493027 7.446521 1.418547 6.579946 7.668327 6.348768 7.405094 8.443649 2.783801 9.710498 7.738904 2.452294 2.458034 1.424429 1.424138 0.000000 7.091318 10.388233 7.200566 7.882418 7.731889 11.355621 1.262516 7.650991 10.659009 9.251171 1.404710 8.652868 9.898368 8.199720 9.271953 10.417284 5.229064 11.963174 9.246949 4.480453 4.992617 3.074150 3.778202 2.546490 0.000000 8.482976 11.810992 8.727373 9.140497 9.165179 12.856391 2.456027 9.092234 12.152283 10.772197 2.453393 10.145022 11.371500 9.724326 10.746322 11.927952 6.606071 13.435005 10.744902 5.969266 6.173390 4.573857 4.836596 3.835424 1.527657 0.000000 2.377436 2.432003 3.898770 2.761942 3.473153 5.992521 8.154836 1.045106 3.949974 4.483062 7.340465 2.071685 2.588388 3.390870 2.683426 4.762996 3.534241 4.963862 5.796319 4.185950 4.342237 5.416169 5.532129 5.995235 8.265110 9.648730 0.000000 4.497085 2.806594 4.090116 5.148784 4.988090 5.666094 9.405134 2.670886 3.803785 4.302826 9.101113 2.199286 2.709032 3.463061 1.103165 4.519569 5.583499 4.818232 5.597824 5.758831 6.612753 6.951451 7.667365 7.825538 9.777167 11.209194 2.485539 0.000000 5.024097 3.492919 3.439406 6.026767 4.960341 4.499451 9.540376 3.403139 3.263605 3.177029 9.580829 2.210056 2.778332 2.738449 1.104823 3.489172 6.104268 4.422047 4.287997 5.998189 7.345454 7.213172 8.358817 8.311671 10.099947 11.593048 3.689714 1.793271 0.000000 4.422012 4.055498 2.809802 5.531355 4.784099 5.693026 8.035950 2.622649 4.352647 3.776603 8.098778 2.182259 3.465515 2.695321 1.101224 4.537440 5.026424 5.677275 4.748599 4.768438 6.222475 5.834377 7.064690 6.907358 8.573251 10.031376 3.042694 1.805243 1.800662 0.000000 5.202332 2.297619 6.095123 5.239727 4.764044 3.798158 11.948730 4.875928 2.095384 4.515460 11.252468 4.041853 2.503501 4.850760 4.696048 3.366253 7.058725 1.098997 5.820750 7.718262 7.917540 9.124523 9.287066 9.834061 12.172095 13.618199 4.676530 4.607534 4.599745 5.766023 0.000000 6.151949 3.630231 6.110388 6.560365 5.328755 2.635765 12.389685 5.728296 2.126825 4.079463 11.996587 4.529833 3.244721 4.872036 5.027680 2.723839 7.902090 1.100928 5.106478 8.304375 8.942121 9.702671 10.245838 10.595842 12.771709 14.264107 5.790122 5.218786 4.558475 6.051279 1.812616 0.000000 5.263506 3.497839 5.983763 5.500059 4.311528 2.756074 11.764890 5.404990 2.128196 4.066949 11.149270 4.504476 3.165159 4.781361 5.491186 2.761345 7.043321 1.101753 5.080952 7.621484 7.943281 9.003167 9.269432 9.750389 12.023230 13.470001 5.500384 5.722766 5.332459 6.456890 1.803933 1.790243 0.000000 4.894864 6.011732 2.819171 6.354520 3.572675 3.387292 7.904788 5.041454 4.304469 2.126847 8.251144 4.255075 4.794223 2.799938 5.190927 3.101251 5.409797 5.450565 1.102681 4.915668 6.699645 5.910293 7.448510 7.115546 8.578375 10.047649 5.983695 6.203768 5.099482 5.291820 6.313514 5.767758 5.415627 0.000000 5.967328 6.027584 3.795437 7.297570 4.623623 2.281198 9.568444 5.775291 3.918467 2.103063 9.951177 4.601113 4.791271 3.360849 5.252658 2.505573 6.837370 4.830895 1.098197 6.455045 8.158814 7.543896 9.033720 8.772158 10.283066 11.769785 6.582556 6.228352 4.797315 5.560400 5.824332 4.809436 4.899484 1.803173 0.000000 5.625434 6.119721 2.576436 7.146048 4.621560 3.663477 8.241840 5.134243 4.474559 2.119702 8.871535 4.113903 4.870014 2.678404 4.503325 3.286082 6.132894 5.727098 1.100697 5.462282 7.520014 6.426641 8.235866 7.769230 9.063949 10.556443 6.050914 5.590111 4.172196 4.466589 6.548853 5.826606 6.006650 1.790658 1.812879 0.000000 2.997178 5.712655 2.149967 4.503703 3.230009 6.333751 4.710422 3.111657 5.587753 4.142709 4.672149 3.658277 4.949340 3.028628 4.487707 5.309375 2.181405 6.978319 4.452860 1.095486 3.463176 2.181895 3.932157 3.450566 5.173510 6.696904 4.066292 5.222345 5.192553 4.042178 7.301114 7.690378 7.175050 4.057056 5.530926 4.416238 0.000000 2.883200 5.974198 5.878307 2.461223 4.136072 8.413219 6.434788 4.259139 6.950233 6.925034 4.614592 5.554326 6.025083 5.942663 6.676416 7.392162 2.175231 7.803499 7.734923 3.457585 1.094326 3.945360 2.190348 3.461154 5.946871 7.021934 4.343611 6.771266 7.650173 6.666932 7.655375 8.846310 7.748741 7.259360 8.610648 8.143723 4.351908 0.000000 5.035645 8.095206 4.442916 6.229283 5.461463 8.717614 2.185498 5.346300 8.108582 6.541343 2.741547 6.113453 7.435263 5.499770 6.733865 7.770937 3.414306 9.483139 6.542730 2.179276 3.942091 1.090817 3.451050 2.178892 2.779523 4.299226 6.143831 7.384872 7.470293 6.057264 9.783117 10.208344 9.619912 5.972579 7.604597 6.326417 2.524984 5.036097 0.000000 4.961885 8.275084 7.045876 4.948369 6.037700 10.325809 4.900934 6.079632 9.097002 8.576065 2.640791 7.400623 8.185373 7.506475 8.348524 9.316242 3.403258 10.101288 9.099583 3.933994 2.165150 3.461395 1.096981 2.190849 4.042194 4.792164 6.322958 8.544598 9.342913 8.045332 10.044704 11.101135 10.050913 8.480282 10.068731 9.318853 5.029104 2.520031 4.357642 0.000000 6.535933 9.924216 7.652722 6.920362 7.412747 11.470880 3.221910 7.388278 10.501859 9.510823 1.023294 8.600091 9.644792 8.422530 9.379256 10.488007 4.701148 11.667103 9.755823 4.526505 3.933152 3.378619 2.530007 2.074303 2.066851 2.505957 7.813467 9.718970 10.319766 8.844260 11.736348 12.588331 11.659672 9.074858 10.776500 9.770669 5.506589 4.643448 3.746931 2.294297 0.000000 8.732892 12.180910 9.211011 9.308059 9.340156 13.114099 3.167542 9.550029 12.471809 11.132931 2.771648 10.605227 11.747002 10.155475 11.335341 12.235941 6.874823 13.699317 11.076733 6.355527 6.325992 5.005573 4.967883 4.134596 2.185943 1.105904 10.107691 11.809867 12.181071 10.690809 13.897461 14.559015 13.647408 10.300344 12.065978 10.975596 7.140988 7.099756 4.844576 4.786654 2.583549 0.000000 9.237447 12.502936 9.111160 10.010013 9.836435 13.324030 2.566821 9.734053 12.735808 11.203267 3.372159 10.701988 11.994178 10.184766 11.221245 12.423869 7.376360 14.063342 11.065091 6.584299 7.084020 5.174712 5.795797 4.669253 2.147388 1.099064 10.343064 11.736566 12.014550 10.441953 14.296297 14.843907 14.123586 10.380910 12.080544 10.787297 7.186816 7.985797 4.685919 5.841158 3.575039 1.791258 0.000000 8.731177 11.969646 9.188614 9.253760 9.583180 13.388761 3.193137 9.264126 12.512168 11.274190 2.745688 10.414463 11.632192 10.144902 10.946614 12.398890 6.862783 13.779176 11.367717 6.354417 6.298810 5.004517 4.935277 4.116511 2.189180 1.105816 9.719018 11.311527 11.848996 10.222931 13.879382 14.632903 13.858055 10.726399 12.417272 11.177812 7.141754 7.064688 4.853098 4.739649 2.532758 1.790842 1.792319 0.000000 C15H18N4O6S 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 0 364.24869999999976 AuxInfo=1/0/N:26,15,18,19,22,23,20,21,25,24,17,13,14,16,12,11,8,9,10,7,2,3,6,4,5,1/E:(3,4)(5,6)(7,8)(12,13)(18,19)(21,22)(24,25)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,20.1,21.1,22.1,23.1,24.1,25.1/rA:44SO1O1O1O1O1O1NNNNCC3C3CC3C3CCC3C3C3C3C3C3CHHHHHHHHHHHHHHHHHH/rB:;;s1;s1;;;s1;;;;s8;s2s9s12;s3s10s12;s12;s6s9s10;s1;s9;s10;s17;s17;s20;s21;s11s22s23;s7s11;s25;s8;s15;s15;s15;s18;s18;s18;s19;s19;s19;s20;s21;s22;s23;s11;s26;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4214174 0.0910206 0.0826304 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= 19306 NPrTT= 98502 LenC2= 15418 LenP2D= 46940. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 304 RedAO= T EigKep= 5.62D-04 NBF= 304 NBsUse= 304 1.00D-06 EigRej= -1.00D+00 NBFU= 304 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= 286 286 287 287 287 MxSgAt= 44 MxSgA2= 44. 1 Closed 1 0 1 -1648.09597455749 -1646.52360416139 1.572370396100 -1647.80653516271 -1.282931001318 -1645.54187446403 2.264660698681 -1648.99969643616 -3.457821972132 -1648.70402697692 0.295669459233 -1649.01448663348 -0.310459656560 -1649.08161507857 -0.067128445089 -1649.08750594175 -0.005890863178 -1649.08909944666 -0.001593504907 -1649.08936526891 -0.000265822251 -1649.08938737822 -0.000022109313 -1649.08939142617 -0.000004047949 -1649.08955016316 -0.000158736990 -1649.08955413440 -0.000003971236 -1649.08955175115 0.000002383244 -1649.08955468912 -0.000002937962 -1649.08955479594 -0.000000106825 -1649.08955480774 -0.000000011802 -1649.08955480838 -0.000000000637 -1649.08955480858 -0.000000000202 -1649.08955480859 -0.000000000011 -1649.08955480858 0.000000000013 -1649.08955481 23 1.642348073304e+03 -9.067495733545e+03 3.176957063605e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 300034 IEndB= 300034 NGot= 939524096 MDV= 939333423 LenX= 939333423 LenY= 939240566 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. Using compressed storage, NAtomX= 44. Will process 45 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111 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= 939523348 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 680000000 NMat= 135 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 135 NMatS0= 135 NMatT0= 0 NMatD0= 135 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 135 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 132 vectors produced by pass 0 Test12= 2.04D-14 1.00D-09 XBig12= 6.19D+02 1.22D+01. AX will form 132 AO Fock derivatives at one time. 132 vectors produced by pass 1 Test12= 2.04D-14 1.00D-09 XBig12= 3.50D+02 2.72D+00. 132 vectors produced by pass 2 Test12= 2.04D-14 1.00D-09 XBig12= 1.07D+00 7.84D-02. 132 vectors produced by pass 3 Test12= 2.04D-14 1.00D-09 XBig12= 8.76D-04 1.71D-03. 111 vectors produced by pass 4 Test12= 2.04D-14 1.00D-09 XBig12= 1.52D-07 3.48D-05. 20 vectors produced by pass 5 Test12= 2.04D-14 1.00D-09 XBig12= 1.84D-11 3.44D-07. 3 vectors produced by pass 6 Test12= 2.04D-14 1.00D-09 XBig12= 4.02D-15 5.05D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 662 with 135 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 250.48 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 358.807 -8.565 232.049 -9.085 4.078 160.593 563.155 -6.389 550.587 -50.645 7.264 335.092 (Enter /mnt/data/applications/G09/g09/l716.exe) PT6815.900S 2018-03-15T16:07:04.000+01:00 -88.30509 -18.77475 -18.77355 -18.77309 -18.77038 -18.77030 -18.75992 -14.07968 -14.07625 -14.06578 -14.04833 -10.06272 -10.03949 -10.03753 -10.03006 -9.99830 -9.98407 -9.96300 -9.94150 -9.93828 -9.93696 -9.93490 -9.93291 -9.92524 -9.92436 -9.92173 -7.89622 -5.91606 -5.91448 -5.91331 -1.01166 -0.98652 -0.98520 -0.97722 -0.97395 -0.89669 -0.88745 -0.88671 -0.87365 -0.85568 -0.80725 -0.73856 -0.72494 -0.70783 -0.68914 -0.68252 -0.65790 -0.64538 -0.64009 -0.59654 -0.59154 -0.58857 -0.57529 -0.53831 -0.53301 -0.51217 -0.49707 -0.47974 -0.46736 -0.45065 -0.45036 -0.44250 -0.42827 -0.42808 -0.42698 -0.41985 -0.41947 -0.40743 -0.40289 -0.40156 -0.39875 -0.39431 -0.39347 -0.38630 -0.37690 -0.37364 -0.36827 -0.36666 -0.36369 -0.36111 -0.35975 -0.35827 -0.34779 -0.34063 -0.33758 -0.33072 -0.29775 -0.27899 -0.26197 -0.26109 -0.25660 -0.25594 -0.25302 -0.24879 -0.24773 -0.24543 -0.23503 -0.22525 -0.22424 -0.22193 -0.10168 -0.09456 -0.08587 -0.06349 -0.05798 -0.04743 -0.02078 -0.00900 -0.00563 0.00648 0.02864 0.05899 0.06084 0.07691 0.07932 0.08248 0.09107 0.09438 0.10270 0.10865 0.11388 0.11599 0.12029 0.12691 0.13255 0.13972 0.14074 0.15180 0.15343 0.15733 0.15868 0.16263 0.16296 0.16884 0.17174 0.17581 0.18266 0.19172 0.19284 0.20060 0.20752 0.21173 0.22551 0.23275 0.23338 0.23445 0.24021 0.24960 0.25145 0.25282 0.25615 0.26514 0.27227 0.28222 0.28694 0.29009 0.29370 0.30381 0.31004 0.31395 0.32129 0.32771 0.33124 0.33473 0.33833 0.34311 0.34769 0.35724 0.36378 0.36735 0.37214 0.37572 0.38167 0.38524 0.39425 0.40507 0.41185 0.41507 0.41659 0.42341 0.43063 0.43879 0.45296 0.45966 0.46558 0.47695 0.48455 0.48796 0.48971 0.49900 0.50429 0.51839 0.51995 0.54298 0.55549 0.56635 0.57362 0.58220 0.58721 0.59998 0.60233 0.61231 0.62639 0.63996 0.65000 0.65677 0.66408 0.68249 0.70032 0.70360 0.72297 0.73886 0.75007 0.75952 0.76634 0.77501 0.78398 0.78857 0.79828 0.80906 0.81456 0.81755 0.83145 0.84515 0.85566 0.86601 0.87818 0.88352 0.90148 0.90898 0.91295 0.91796 0.93063 0.93349 0.93965 0.94529 0.95193 0.96173 0.96789 0.99278 1.00095 1.03329 1.03442 1.04385 1.05479 1.06676 1.08446 1.08763 1.09662 1.10211 1.11802 1.13242 1.14702 1.16134 1.16215 1.18773 1.19526 1.21914 1.24620 1.24908 1.29064 1.34112 1.35237 1.37190 1.41202 1.43686 1.44654 1.48370 1.53490 1.62047 1.65325 1.67596 1.72952 1.79276 5.06217 5.11915 5.21973 7.40300 22.26312 22.33076 22.38911 22.41668 22.48784 22.53277 22.54437 22.55227 22.55533 22.59305 22.60407 22.61305 22.64057 22.69885 22.76659 31.46368 31.47039 31.47586 31.49791 41.42835 41.45301 41.52131 41.52560 41.54564 41.57626 191.64765 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 S O O O O O O N 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 H 0.886422 -0.226874 -0.237923 -0.520204 -0.522475 -0.240640 -0.244542 -0.487051 -0.176848 -0.188661 -0.445499 -0.022064 0.218417 0.261207 -0.685784 0.254844 -0.026109 -0.594928 -0.600183 -0.193509 -0.259009 -0.348858 -0.434626 0.515279 0.221263 -0.796843 0.335315 0.248557 0.227920 0.274665 0.267912 0.252055 0.263301 0.264457 0.267504 0.250425 0.325547 0.296856 0.319747 0.232390 0.315054 0.241931 0.273235 0.238324 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 O O N N N N C C C C C C C C C C C C C C C 0.886422 -0.226874 -0.237923 -0.520204 -0.522475 -0.240640 -0.244542 -0.151736 -0.176848 -0.188661 -0.130445 -0.022064 0.218417 0.261207 0.065358 0.254844 -0.026109 0.188341 0.182203 0.132038 0.037847 -0.029112 -0.202236 0.515279 0.221263 -0.043353 0.00000 -1.82489325e+00 -3.01130155e-01 7.22959211e-01 3.58806878e+02 -8.56480691e+00 2.32048795e+02 -9.08493413e+00 4.07834916e+00 1.60593452e+02 -58.8855 0.0015 0.0016 0.0022 1.3815 3.0351 5.8586 20.7171 26.0070 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -58.8812 20.7025 25.9750 39.5076 44.5764 54.7751 66.3331 71.5814 75.3639 91.0246 98.5895 110.2732 113.5356 135.3589 155.8133 181.7904 187.0712 198.6925 211.0168 217.6416 227.7667 237.7252 281.0527 302.2374 310.3681 317.8643 321.9642 340.1030 347.7988 361.5438 374.8486 384.5572 392.9597 409.0690 413.0799 435.6561 446.2529 479.0835 502.0728 527.4897 552.1844 563.4815 583.0772 619.3715 651.0491 656.0476 672.3077 681.5473 711.1910 722.7670 723.5793 727.8805 796.3759 816.5301 833.7415 835.6549 876.3766 887.3688 911.7419 928.5520 940.4163 964.5783 966.2025 979.7290 982.0090 988.7174 1006.7448 1020.8384 1033.3995 1051.1944 1070.2296 1072.5945 1128.5638 1129.3048 1130.8282 1157.0596 1188.3320 1191.3754 1217.5140 1231.7165 1264.4899 1274.1199 1310.8788 1330.1857 1348.4665 1353.3107 1370.0212 1378.6236 1382.3129 1406.9957 1425.6596 1433.2070 1447.6248 1460.5453 1467.5853 1468.3584 1469.0141 1470.0616 1478.7879 1479.9939 1485.2021 1504.1918 1586.5531 1592.8571 1596.4945 1598.9393 1641.6342 1652.0787 2988.9956 2996.1341 3020.3115 3022.1207 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