Gaussian 09 GINC-KIMIK2022 CBGUSER 000284391 EM64L-G09RevD.01 29-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 330.2951999999998 0 1 AuxInfo=1/0/N:25,24,21,22,18,17,13,14,12,11,19,20,15,16,23,10,8,9,7,6,5,4,2,3,1/E:(3,4)(7,8)(11,12)(13,14)(23,24)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,23.1,24.1/rA:44SO1O1NCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHH/rB:s1;s1;;s1;s4s5;s1;s5;s4s7;s6;s7;s9;s8;s8;s10;s10;s11;s12s17;s15;s16;s13;s14;s19s20;s21s22;s23;s5;s6;s4;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s24;s25;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-2024.inp" -scrdir="/scratch/" chk=000284391.chk nprocshared=4 mem=7GB #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 000284391 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 14 12 12 12 12 12 12 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 1 31.9720718 15.9949146 15.9949146 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 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 2 0 0 0 0 0 0 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 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 R46 R47 1 1 1 1 4 4 4 5 5 5 6 6 7 7 8 8 9 10 10 11 11 12 12 13 13 14 14 15 15 16 16 17 17 18 19 19 20 20 21 21 22 22 23 24 25 25 25 2 3 5 7 6 9 28 6 8 26 10 27 9 11 13 14 12 15 16 17 29 18 30 21 31 22 32 19 33 20 34 18 35 36 23 37 23 38 24 39 24 40 25 41 42 43 44 1.451 1.4563 1.7957 1.7117 1.4947 1.388 1.019 1.5412 1.5025 1.1213 1.5174 1.1325 1.4074 1.4061 1.4044 1.4041 1.4281 1.4029 1.4018 1.3869 1.0969 1.383 1.0853 1.3975 1.088 1.3966 1.0969 1.3948 1.0908 1.3959 1.0898 1.4101 1.0862 1.0921 1.4053 1.0888 1.4039 1.0884 1.398 1.0887 1.3986 1.0893 1.4931 1.0877 1.0994 1.1008 1.0978 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A79 A80 A81 2 2 2 3 3 5 6 6 9 1 1 1 6 6 8 4 4 4 5 5 10 1 1 9 5 5 13 4 4 7 6 6 15 7 7 17 9 9 18 8 8 21 8 8 22 10 10 19 10 10 20 11 11 18 12 12 17 15 15 23 16 16 23 13 13 24 14 14 24 19 19 20 21 21 22 23 23 23 42 42 43 1 1 1 1 1 1 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 25 25 25 3 5 7 5 7 7 9 28 28 6 8 26 8 26 26 5 10 27 10 27 27 9 11 11 13 14 14 7 12 12 15 16 16 17 29 29 18 30 30 21 31 31 22 32 32 19 33 33 20 34 34 18 35 35 17 36 36 23 37 37 23 38 38 24 39 39 24 40 40 20 25 25 22 41 41 42 43 44 43 44 44 118.475 109.3428 109.3735 106.9796 110.0899 101.1524 125.3227 115.594 119.0633 107.8502 111.0945 108.8562 111.1755 109.1082 108.7099 111.1757 108.044 107.4106 111.7593 108.5209 109.8359 121.5206 119.2023 119.2619 119.327 121.1285 119.5389 122.0984 118.0346 119.8595 119.3089 121.2107 119.4774 121.0249 119.1306 119.8427 119.3294 120.1757 120.4937 120.1098 120.2699 119.6202 120.0177 120.4612 119.4981 120.2597 120.1513 119.5861 120.3381 120.0406 119.621 119.5083 120.6387 119.8527 121.0067 119.8216 119.1714 120.3417 119.7508 119.9066 120.272 119.6965 120.0305 120.2447 119.7537 120.0015 120.3746 119.6066 120.0174 119.3093 119.938 120.7511 119.7138 120.1502 120.135 111.7168 110.8969 112.9005 107.0674 106.9736 106.9652 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 2 2 2 3 3 3 7 7 7 2 2 3 3 5 5 9 9 9 28 28 28 6 6 28 28 1 1 1 8 8 8 26 26 26 1 1 6 6 26 26 4 4 5 5 27 27 1 1 11 11 1 1 9 9 5 5 14 14 5 5 13 13 4 4 7 7 6 6 16 16 6 6 15 15 7 7 29 29 9 9 30 30 8 8 31 31 8 8 32 32 10 10 33 33 10 10 34 34 11 11 35 35 15 15 37 37 16 16 38 38 13 13 39 39 14 14 40 40 19 19 19 20 20 20 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 23 23 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 6 6 6 6 6 6 9 9 9 9 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 10 10 10 10 10 10 9 9 9 9 11 11 11 11 13 13 13 13 14 14 14 14 12 12 12 12 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 21 21 21 21 22 22 22 22 19 19 19 19 20 20 20 20 18 18 18 18 23 23 23 23 23 23 23 23 24 24 24 24 24 24 24 24 25 25 25 25 25 25 6 8 26 6 8 26 6 8 26 9 11 9 11 9 11 5 10 27 5 10 27 7 12 7 12 4 10 27 4 10 27 4 10 27 13 14 13 14 13 14 15 16 15 16 15 16 4 12 4 12 17 29 17 29 21 31 21 31 22 32 22 32 18 30 18 30 19 33 19 33 20 34 20 34 18 35 18 35 17 36 17 36 24 39 24 39 24 40 24 40 23 37 23 37 23 38 23 38 12 36 12 36 20 25 20 25 19 25 19 25 22 41 22 41 21 41 21 41 42 43 44 42 43 44 171.7063 -66.2221 53.4515 -58.8356 63.236 -177.0903 56.3948 178.4664 -61.86 -145.6539 35.7779 82.5297 -96.0385 -30.3652 151.0667 31.1267 154.1045 -87.4599 -147.225 -24.2472 94.1884 -0.1777 -179.1793 178.1217 -0.88 -58.8782 -179.6943 59.0384 179.1002 58.2841 -62.9832 59.2147 -61.6015 177.1313 127.1622 -53.7046 -112.7204 66.4128 7.4014 -173.4653 124.1728 -56.4557 -113.2056 66.1659 7.2969 -173.3315 3.4507 -177.5654 -177.982 1.0019 177.9202 -2.563 -0.6807 178.8361 179.2241 -0.8822 0.0769 179.9706 -179.1675 2.5838 -0.0361 -178.2848 178.5748 -1.8223 -0.4501 179.1528 179.7119 0.3358 0.3293 -179.0468 -179.8786 -0.0421 -0.5081 179.3283 -0.1986 -179.9938 -179.7119 0.4929 -0.4408 179.7421 179.9575 0.1405 -0.1744 179.7077 179.9312 -0.1867 0.0927 -179.483 178.3583 -1.2174 0.003 -179.6637 179.3826 -0.2841 0.3548 179.9964 -179.4823 0.1592 0.7693 -179.4125 -179.4339 0.3843 -0.1587 -179.7012 179.5075 -0.035 -0.0198 179.519 -179.6601 -0.1214 0.2296 179.8673 -179.6522 -0.0145 -0.1889 -179.8266 179.385 -0.2527 -50.1862 69.1694 -170.8079 130.278 -110.3664 9.6562 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 262 264 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= 18528 NPrTT= 94109 LenC2= 16161 LenP2D= 50318. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 296 RedAO= T EigKep= 6.19D-04 NBF= 296 NBsUse= 296 1.00D-06 EigRej= -1.00D+00 NBFU= 296 Using GEDIIS/GDIIS optimizer. local minimum Step number 10 out of a maximum of 262 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00325 0.00596 0.00653 0.00801 0.00859 0.01065 0.01434 0.01570 0.01619 0.01696 0.01785 0.01912 0.01987 0.02029 0.02038 0.02056 0.02074 0.02077 0.02082 0.02092 0.02094 0.02097 0.02106 0.02112 0.02114 0.02121 0.02121 0.02122 0.02123 0.02130 0.02145 0.02159 0.02195 0.03305 0.03736 0.04598 0.05668 0.06314 0.06785 0.06948 0.07171 0.07274 0.09210 0.10104 0.11002 0.12252 0.15043 0.15851 0.15940 0.15986 0.15998 0.15999 0.15999 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16001 0.16007 0.16034 0.16129 0.16155 0.16495 0.18418 0.20939 0.21972 0.22001 0.22009 0.22063 0.22606 0.22879 0.22983 0.23856 0.24066 0.24332 0.25004 0.25093 0.25817 0.26889 0.28476 0.30441 0.30787 0.31717 0.32611 0.33291 0.33624 0.33784 0.33961 0.34023 0.34056 0.34567 0.34716 0.34846 0.34902 0.34924 0.34970 0.34997 0.35057 0.35159 0.35237 0.35319 0.35980 0.39106 0.40178 0.41518 0.41576 0.41619 0.41933 0.43246 0.43882 0.44469 0.45042 0.45134 0.45276 0.45665 0.45813 0.46087 0.46289 0.46368 0.46698 0.47228 0.48584 0.49657 0.94538 RFO step: Lambda=-3.56214063D-07. 1 2 0.00118735 0.00000080 0.00000077 0.00000055 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 R47 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 A79 A80 A81 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 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 3.08677 3.10960 3.83299 3.52900 2.80170 2.63150 1.92835 2.93111 2.82194 2.08368 2.89095 2.10158 2.68797 2.65570 2.68253 2.68749 2.70307 2.67384 2.67825 2.66310 2.07030 2.65561 2.07313 2.66573 2.07232 2.66476 2.06810 2.66542 2.07215 2.66719 2.07264 2.68143 2.06670 2.07060 2.68245 2.07263 2.68132 2.07244 2.67238 2.07002 2.67333 2.07032 2.86974 2.07066 2.08900 2.09141 2.08506 2.08923 1.98140 1.90068 1.82914 1.91584 1.70914 2.24006 2.00010 2.03710 1.78578 1.89018 1.76523 2.05503 1.95852 1.97284 1.94311 1.89498 1.91971 1.93249 1.86861 1.90471 2.06618 2.05913 2.15783 2.07894 2.12477 2.07925 2.16575 2.09278 2.02415 2.10460 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-0.00031 -0.00028 -0.00026 3.08671 3.10935 3.83476 3.53067 2.80166 2.63141 1.92830 2.93083 2.82161 2.08372 2.89116 2.10172 2.68773 2.65548 2.68253 2.68749 2.70317 2.67375 2.67817 2.66320 2.07027 2.65559 2.07305 2.66567 2.07226 2.66468 2.06811 2.66540 2.07209 2.66717 2.07260 2.68129 2.06666 2.07060 2.68234 2.07257 2.68124 2.07237 2.67227 2.06998 2.67327 2.07028 2.86963 2.07062 2.08896 2.09137 2.08501 2.08945 1.98091 1.90045 1.82964 1.91590 1.70902 2.23989 2.00039 2.03715 1.78534 1.88982 1.76487 2.05545 1.95867 1.97316 1.94341 1.89513 1.91953 1.93227 1.86863 1.90462 2.06622 2.05882 2.15810 2.07898 2.12480 2.07917 2.16597 2.09270 2.02404 2.10464 2.10593 2.07262 2.07965 2.07845 2.12506 2.11177 2.07593 2.09545 2.10496 2.08535 2.09288 2.09642 2.09303 2.09282 2.10437 2.08698 2.09184 2.10286 2.08968 2.09063 2.07383 2.10241 2.10693 2.11828 2.07553 2.08932 2.11384 2.08616 2.08318 2.11385 2.08729 2.08204 2.09395 2.09276 2.09644 2.10166 2.08847 2.09297 2.05883 2.10797 2.11635 2.08998 2.09610 2.09704 1.94471 1.93775 1.94750 1.86837 1.88418 1.87788 3.02857 -1.07226 1.00515 -0.94383 1.23853 -2.96725 1.02778 -3.07305 -0.99564 -2.61356 0.53776 1.35141 -1.78046 -0.55001 2.60131 0.67674 2.80852 -1.39171 -2.58489 -0.45312 1.62984 -0.03530 3.14118 -3.05470 0.12178 -1.11859 3.05444 0.98016 3.09598 0.98582 -1.08846 0.75926 -1.35089 2.85800 1.93259 -1.18564 -2.33828 0.82668 -0.00788 -3.12611 2.20497 -0.93834 -1.93968 1.20020 0.11270 -3.03062 0.08301 -3.09223 -3.06891 0.03904 3.09779 -0.05066 -0.03352 3.10122 3.14106 0.00081 -0.02328 3.11965 3.13538 0.03959 0.01715 -3.07864 3.09454 -0.03779 -0.01491 3.13594 3.13625 -0.00657 -0.00366 3.13671 -3.13779 0.01023 0.00211 -3.13305 0.00268 -3.13422 -3.13186 0.01443 -0.01374 3.13893 3.11849 -0.01203 0.01234 -3.13796 -3.13060 0.00229 -0.00018 -3.12773 3.09562 -0.03193 0.00057 3.13988 -3.13980 -0.00049 0.00257 3.14140 3.13773 -0.00663 0.02020 -3.13255 -3.12610 0.00433 0.00402 -3.12926 -3.13530 0.01461 -0.00558 3.12766 3.13878 -0.01117 0.00490 3.13448 -3.12796 0.00161 -0.01096 -3.14053 3.11655 -0.01302 -0.86874 1.21214 -2.97629 2.28145 -1.92086 0.17389 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000257 0.000026 0.007839 0.001187 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.301556e-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 R47 1 1 1 1 4 4 4 5 5 5 6 6 7 7 8 8 9 10 10 11 11 12 12 13 13 14 14 15 15 16 16 17 17 18 19 19 20 20 21 21 22 22 23 24 25 25 25 2 3 5 7 6 9 28 6 8 26 10 27 9 11 13 14 12 15 16 17 29 18 30 21 31 22 32 19 33 20 34 18 35 36 23 37 23 38 24 39 24 40 25 41 42 43 44 1.6334 1.6455 2.0283 1.8675 1.4826 1.3925 1.0204 1.5511 1.4933 1.1026 1.5298 1.1121 1.4224 1.4053 1.4195 1.4222 1.4304 1.4149 1.4173 1.4092 1.0956 1.4053 1.0971 1.4106 1.0966 1.4101 1.0944 1.4105 1.0965 1.4114 1.0968 1.419 1.0937 1.0957 1.4195 1.0968 1.4189 1.0967 1.4142 1.0954 1.4147 1.0956 1.5186 1.0957 1.1055 1.1067 1.1034 -DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0003|-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 = -0.0001|-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 = -0.0001|-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 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 A79 A80 A81 2 2 2 3 3 5 6 6 9 1 1 1 6 6 8 4 4 4 5 5 10 1 1 9 5 5 13 4 4 7 6 6 15 7 7 17 9 9 18 8 8 21 8 8 22 10 10 19 10 10 20 11 11 18 12 12 17 15 15 23 16 16 23 13 13 24 14 14 24 19 19 20 21 21 22 23 23 23 42 42 43 1 1 1 1 1 1 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 25 25 25 3 5 7 5 7 7 9 28 28 6 8 26 8 26 26 5 10 27 10 27 27 9 11 11 13 14 14 7 12 12 15 16 16 17 29 29 18 30 30 21 31 31 22 32 32 19 33 33 20 34 34 18 35 35 17 36 36 23 37 37 23 38 38 24 39 39 24 40 40 20 25 25 22 41 41 42 43 44 43 44 44 119.7043 113.5256 108.901 104.8019 109.7696 97.9265 128.3457 114.597 116.7175 102.3177 108.2993 101.1402 117.7445 112.2151 113.0355 111.3322 108.5743 109.9913 110.7235 107.0632 109.1317 118.3833 117.9793 123.6345 119.1146 121.7402 119.1322 124.0882 119.9077 115.9755 120.5845 120.6664 118.749 119.163 119.0684 121.7673 120.9994 118.9286 120.0698 120.6035 119.4838 119.9127 120.1142 119.9184 119.9149 120.5724 119.5701 119.8575 120.4863 119.7277 119.7849 118.8238 120.4587 120.717 121.3632 118.9235 119.7103 121.1169 119.5283 119.3547 121.1176 119.5921 119.2902 119.9739 119.9041 120.1201 120.4157 119.66 119.9195 117.9569 120.7811 121.2602 119.7477 120.0979 120.1508 111.4222 111.0235 111.5759 107.0503 107.9629 107.5981 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 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 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 2 2 2 3 3 3 7 7 7 2 2 3 3 5 5 9 9 9 28 28 28 6 6 28 28 1 1 1 8 8 8 26 26 26 1 1 6 6 26 26 4 4 5 5 27 27 1 1 11 11 1 1 9 9 5 5 14 14 5 5 13 13 4 4 7 7 6 6 16 16 6 6 15 15 7 7 29 29 9 9 30 30 8 8 31 31 8 8 32 32 10 10 33 33 10 10 34 34 11 11 35 35 15 15 37 37 16 16 38 38 13 13 39 39 14 14 40 40 19 19 19 20 20 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 23 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 6 6 6 6 6 6 9 9 9 9 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 10 10 10 10 10 10 9 9 9 9 11 11 11 11 13 13 13 13 14 14 14 14 12 12 12 12 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 21 21 21 21 22 22 22 22 19 19 19 19 20 20 20 20 18 18 18 18 23 23 23 23 23 23 23 23 24 24 24 24 24 24 24 24 25 25 25 25 25 6 8 26 6 8 26 6 8 26 9 11 9 11 9 11 5 10 27 5 10 27 7 12 7 12 4 10 27 4 10 27 4 10 27 13 14 13 14 13 14 15 16 15 16 15 16 4 12 4 12 17 29 17 29 21 31 21 31 22 32 22 32 18 30 18 30 19 33 19 33 20 34 20 34 18 35 18 35 17 36 17 36 24 39 24 39 24 40 24 40 23 37 23 37 23 38 23 38 12 36 12 36 20 25 20 25 19 25 19 25 22 41 22 41 21 41 21 41 42 43 44 42 43 173.5893 -61.3747 57.6496 -54.0316 71.0043 -169.9713 58.9237 -176.0403 -57.016 -149.8609 30.7301 77.3241 -102.0849 -31.5894 149.0016 38.7088 160.849 -79.7992 -148.2742 -26.1339 93.2178 -2.0391 179.9896 -174.9303 7.0985 -64.0505 175.0608 56.2007 177.3957 56.5071 -62.3531 43.5752 -77.3135 163.8264 110.7404 -67.9416 -133.9294 47.3886 -0.4674 -179.1494 126.3251 -53.7631 -111.1648 68.747 6.4361 -173.652 4.8322 -177.124 -175.7947 2.2492 177.4506 -2.9445 -1.9249 177.68 179.9652 0.034 -1.318 178.7508 179.644 2.2808 0.9622 -176.4009 177.2675 -2.1903 -0.8636 179.6786 179.7037 -0.3643 -0.2098 179.7222 -179.7874 0.5965 0.126 -179.4901 0.1469 -179.5843 -179.4468 0.8219 -0.7893 179.848 178.6624 -0.7003 0.7029 -179.7936 -179.3662 0.1373 0.0031 -179.1928 177.3663 -1.8295 0.0281 179.897 -179.9037 -0.0348 0.1418 179.9865 179.7577 -0.3976 1.1677 -179.4746 -179.1018 0.256 0.2341 -179.2855 -179.6349 0.8454 -0.3185 179.1988 179.8364 -0.6464 0.2775 179.5905 -179.2249 0.0881 -0.6295 -179.9421 178.5643 -0.7483 -49.7613 69.4627 -170.5184 130.7351 -110.041 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 330.2951999999998 AuxInfo=1/0/N:25,24,21,22,18,17,13,14,12,11,19,20,15,16,23,10,8,9,7,6,5,4,2,3,1/E:(3,4)(7,8)(11,12)(13,14)(23,24)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,23.1,24.1/rA:44SO1O1NCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHH/rB:s1;s1;;s1;s4s5;s1;s5;s4s7;s6;s7;s9;s8;s8;s10;s10;s11;s12s17;s15;s16;s13;s14;s19s20;s21s22;s23;s5;s6;s4;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s24;s25;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.450961 0.000000 1.456283 2.498181 0.000000 3.053990 4.313543 3.550278 0.000000 1.795701 2.656278 2.621576 2.504783 0.000000 2.701214 3.944208 3.038378 1.494745 1.541212 0.000000 1.711711 2.585150 2.600615 2.446060 2.709895 3.000202 0.000000 2.724723 3.198057 3.126300 3.833484 1.502495 2.511132 4.075273 0.000000 2.725703 3.821316 3.401786 1.388010 2.950723 2.561243 1.407354 4.423278 0.000000 4.095132 5.173275 4.456650 2.437622 2.532173 1.517437 4.389058 2.979417 3.736564 0.000000 2.693620 2.990490 3.482576 3.713704 3.991324 4.405105 1.406089 5.275123 2.427401 5.770490 0.000000 4.044014 4.988921 4.668594 2.414421 4.340519 3.833714 2.453874 5.826662 1.428120 4.789364 2.805786 0.000000 3.851103 3.959301 4.464746 4.781946 2.509364 3.531346 5.097482 1.404411 5.405154 3.523054 6.217379 6.737486 0.000000 3.182918 3.734227 2.925438 4.526793 2.531809 3.143916 4.700487 1.404068 5.120843 3.691407 5.863622 6.542531 2.426544 0.000000 5.034865 6.151657 5.056583 3.547266 3.553679 2.520862 5.517244 3.535487 4.887833 1.402857 6.920431 5.919701 4.040863 3.808982 0.000000 4.804565 5.673975 5.482951 2.983446 3.166138 2.544018 4.878342 3.694458 4.136170 1.401766 6.151081 4.975590 3.800873 4.707411 2.422454 0.000000 3.991565 4.350174 4.699678 4.196277 5.077486 5.228333 2.431223 6.465798 2.809148 6.484154 1.386913 2.431085 7.373044 7.107136 7.666007 6.728791 0.000000 4.517102 5.181977 5.178040 3.676145 5.208790 4.984654 2.806273 6.688997 2.426300 6.058486 2.416309 1.382952 7.590288 7.387151 7.220935 6.212710 1.410122 0.000000 6.332429 7.362308 6.428066 4.698448 4.730974 3.808477 6.780456 4.566781 6.067127 2.425988 8.173080 6.984355 4.720654 4.886339 1.394775 2.795546 8.858387 8.320969 0.000000 6.152833 6.970336 6.770664 4.288801 4.449518 3.825316 6.272406 4.694235 5.479709 2.426957 7.533387 6.203548 4.520651 5.618360 2.797219 1.395886 8.060926 7.462098 2.424325 0.000000 4.984013 4.974738 5.364682 6.057813 3.797074 4.703712 6.378845 2.427857 6.734559 4.542456 7.473183 8.091808 1.397485 2.797727 4.704374 4.867213 8.682530 8.947770 5.169506 5.322209 0.000000 4.488259 4.797227 4.175030 5.857566 3.810233 4.419433 6.066109 2.425633 6.507934 4.671974 7.181502 7.929413 2.795145 1.396558 4.505550 5.599903 8.457593 8.775486 5.319040 6.276879 2.418414 0.000000 6.819868 7.729757 7.184959 5.008331 5.106914 4.328921 7.112251 5.072482 6.325317 2.811622 8.450748 7.115855 4.942281 5.702893 2.429145 2.427963 9.042381 8.436278 1.405344 1.403851 5.468240 6.160545 0.000000 5.248420 5.335495 5.251401 6.516346 4.308472 5.068438 6.793729 2.806189 7.209584 5.036229 7.897947 8.618688 2.423927 2.425234 4.912265 5.671450 9.167829 9.478174 5.452549 6.149472 1.397985 1.398600 6.055155 0.000000 8.290040 9.148061 8.653506 6.458181 6.553349 5.821914 8.583513 6.408386 7.766419 4.304694 9.906274 8.476519 6.098791 6.993780 3.793347 3.799482 10.457866 9.797818 2.509735 2.518668 6.417285 7.269107 1.493109 6.999458 0.000000 2.404882 2.869286 3.562576 2.747261 1.121326 2.182699 2.908858 2.143769 3.066551 2.791655 4.041245 4.293996 2.559461 3.436115 4.019791 2.892766 5.009983 5.106081 5.003423 4.154522 3.954874 4.567971 5.068509 4.778413 6.452653 0.000000 2.862782 4.219794 2.616190 2.128379 2.183325 1.132546 3.354051 2.778661 3.048136 2.179815 4.714735 4.294751 4.010427 2.868441 2.597345 3.466481 5.582226 5.395601 3.990056 4.604988 4.986785 4.125920 4.822480 5.037086 6.283919 3.113305 0.000000 4.072424 5.317542 4.495964 1.019025 3.367426 2.142120 3.355427 4.589347 2.083065 2.508427 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4.555450 2.588804 5.634228 5.257945 3.523453 2.838115 4.807084 3.988542 4.501093 3.988285 6.901011 6.597385 4.717329 7.318217 6.119870 3.485440 2.700897 0.000000 2.898220 2.701230 3.848045 4.645139 4.575072 5.142941 2.161314 5.611035 3.466104 6.588105 1.095555 3.924938 6.281717 6.297664 7.686947 7.065349 2.193598 3.443590 8.994042 8.470866 7.454277 7.461906 9.366055 7.984618 10.858008 4.454511 5.311570 5.502879 0.000000 5.016481 6.200289 5.591199 2.667160 4.968445 4.148260 3.419061 6.434541 2.183508 4.819493 3.927059 1.097055 7.318923 7.184709 5.893203 4.860846 3.453155 2.173315 6.818835 5.950787 8.690677 8.576882 6.867838 9.251719 8.164341 4.778364 4.644830 2.370227 5.021885 0.000000 4.058904 4.025277 5.168811 4.913178 2.708563 4.026783 5.087396 2.179454 5.365659 4.196219 6.020657 6.564822 1.096626 3.443354 5.048156 4.153020 7.095746 7.322101 5.735776 4.969524 2.176088 3.917441 5.719956 3.439473 6.876648 2.351044 4.697205 5.611933 6.111068 7.077816 0.000000 3.273959 4.267285 2.631095 4.271043 2.772626 2.935887 4.758727 2.184671 4.968564 3.540173 5.963089 6.360599 3.443198 1.094394 3.481566 4.780194 7.150828 7.299820 4.678085 5.710103 3.923911 2.173806 5.690708 3.440993 7.033524 3.846633 2.309141 4.943209 6.123446 6.842708 4.349309 0.000000 5.029194 6.423175 4.566695 3.874890 3.764896 2.758484 5.702551 3.748766 5.128023 2.176177 7.090660 6.226845 4.838637 3.327119 1.096537 3.432383 7.902717 7.508196 2.175276 3.910496 5.442140 4.159617 3.453763 5.153794 4.729239 4.608323 2.357388 3.919717 7.651090 6.228030 5.490375 2.909399 0.000000 4.808502 5.802608 5.697751 2.798084 3.110183 2.765421 4.595105 3.952849 3.754908 2.180191 5.759559 4.453995 4.275537 4.995404 3.433298 1.096792 6.221298 5.646409 3.910913 2.175548 5.471611 6.050605 3.453665 6.255756 4.734847 2.683096 3.829719 2.755421 6.498493 4.358819 3.938111 5.254057 4.341838 0.000000 4.992732 5.149088 5.819181 5.365141 6.271676 6.410122 3.423853 7.576039 3.974193 7.704068 2.178210 3.452339 8.263634 8.360388 8.887961 7.946818 1.093650 2.189714 10.101116 9.285889 9.563937 9.643132 10.304450 10.194124 11.737755 5.967727 6.701531 5.881962 2.540477 4.353987 7.929529 8.098739 8.975624 7.235230 0.000000 5.740198 6.465909 6.449958 4.601563 6.384830 5.997553 3.873861 7.861529 3.451667 6.977556 3.428860 2.159827 8.649686 8.671462 8.129543 7.035627 2.180631 1.095716 9.166975 8.214315 10.041240 10.057393 9.228989 10.681212 10.551986 6.062895 6.404674 4.676750 4.356993 2.484954 8.296324 8.339686 8.360763 6.351517 2.520668 0.000000 7.263182 8.547810 7.012953 5.670832 5.625523 4.729260 7.824477 5.414533 7.050199 3.442779 9.227124 7.970182 6.045561 5.141617 2.171930 3.910910 9.924083 9.343896 1.096786 3.428923 6.374318 5.529918 2.178144 6.134163 2.756510 6.197004 4.704329 5.408980 9.856557 7.722120 6.579359 5.073146 2.496942 5.007672 11.016527 10.084037 0.000000 7.112107 8.091546 7.796390 4.999085 5.209727 4.733581 7.059559 5.556029 6.126454 3.445310 8.249944 6.680474 5.602895 6.347517 3.910648 2.173383 8.647574 7.928780 3.428503 1.096691 6.396475 7.059981 2.176826 7.081821 2.764692 4.936357 5.589051 4.637766 8.992438 6.315694 5.351262 6.697101 5.007173 2.497824 9.653926 8.496291 4.338569 0.000000 5.863612 5.622693 6.559669 7.059490 4.685660 5.879067 7.275332 3.448800 7.643431 5.803020 8.201034 8.933573 2.174987 3.925694 6.144662 5.911899 9.397625 9.714287 6.560683 6.345482 1.095407 3.440934 6.667601 2.180474 7.526372 4.709157 6.254767 7.724041 8.120426 9.437236 2.503622 5.019155 6.413490 6.015387 10.199490 10.723321 7.106460 6.746231 0.000000 5.348840 5.800335 4.819749 6.620133 4.716092 5.183610 7.046226 3.445051 7.364058 5.335059 8.157515 8.778375 3.916281 2.172028 4.924373 6.355163 9.437018 9.693049 5.643361 6.926294 3.439567 1.095564 6.626781 2.178905 7.653861 5.600978 4.723165 7.242856 8.130452 9.254487 5.012780 2.498247 4.396590 6.936986 10.330356 10.752120 5.724024 7.842476 4.346755 0.000000 6.368512 6.361492 6.432586 7.730101 5.428595 6.319604 8.059148 3.935630 8.441330 6.253883 9.087418 9.845152 3.439363 3.443506 6.092094 6.821188 10.385871 10.710531 6.515813 7.202543 2.180519 2.181542 7.070563 1.095748 7.886251 5.930681 6.267848 8.378910 8.972778 10.342070 4.344992 4.344530 5.974947 7.247476 11.232876 11.771678 6.719555 7.868825 2.513347 2.511516 0.000000 9.118178 10.350706 9.189092 6.973512 7.284961 6.403386 9.338193 7.268655 8.336541 4.898506 10.684393 8.964888 7.591752 7.378129 4.175514 4.553836 11.156277 10.354851 2.817975 3.350760 7.974316 7.776550 2.180471 8.061505 1.105452 7.510375 6.726999 6.448947 11.437560 8.468691 7.810655 7.477361 4.908715 5.473910 12.232473 10.918069 2.698940 3.625713 8.457837 8.134766 8.602492 0.000000 8.864114 9.890351 9.068847 7.196997 6.907919 6.383573 9.341789 6.601714 8.536226 4.882459 10.690098 9.345972 6.635461 6.759023 4.251862 4.456885 11.320882 10.693866 2.941275 3.229536 6.799086 6.924636 2.176438 6.939834 1.106726 7.078444 6.784975 6.891216 11.321819 9.019210 6.853344 7.100410 5.031429 5.338023 12.387957 11.364986 2.937055 3.433174 7.129815 7.351546 7.365742 1.778853 0.000000 8.995664 10.065948 9.382852 6.873404 7.049306 6.405558 9.124668 7.091323 8.148317 4.900648 10.401734 8.722913 7.151009 7.518029 4.641549 4.081460 10.832731 10.050553 3.469165 2.674247 7.599296 7.949834 2.180801 7.985515 1.103364 7.017412 6.995163 6.397481 11.144624 8.248341 7.135702 7.812764 5.604364 4.763865 11.872994 10.589907 3.818793 2.422404 7.913164 8.512965 8.561476 1.786551 1.783434 0.000000 0.2797925 0.1631450 0.1154823 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= 285 285 285 285 285 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 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= 18528 NPrTT= 94109 LenC2= 15997 LenP2D= 49473. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 296 RedAO= T EigKep= 6.86D-04 NBF= 296 NBsUse= 296 1.00D-06 EigRej= -1.00D+00 NBFU= 296 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= 284 285 285 285 285 MxSgAt= 44 MxSgA2= 44. 1 Closed 1 0 1 -1412.58239377502 -1412.55210994223 0.030283832788 -1413.05064611181 -0.498536169583 -1413.07817059127 -0.027524479457 -1413.23637331674 -0.158202725464 -1413.24700774827 -0.010634431537 -1413.24883697466 -0.001829226383 -1413.24924800448 -0.000411029822 -1413.24926594837 -0.000017943897 -1413.24936126084 -0.000095312467 -1413.24937170761 -0.000010446769 -1413.24936709798 0.000004609635 -1413.24937337019 -0.000006272212 -1413.24937350649 -0.000000136300 -1413.24937351229 -0.000000005804 -1413.24937351243 -0.000000000142 -1413.24937351253 -0.000000000096 -1413.24937351251 0.000000000020 -1413.24937351 18 1.409241308950e+03 -8.001983854707e+03 2.832421687007e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 285038 IEndB= 285038 NGot= 939524096 MDV= 939343611 LenX= 939343611 LenY= 939255554 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. -1.58853317e+00 2.37766674e+00 5.67663418e-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 7 6 6 6 6 6 6 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 1 -0.028522707 0.096848936 0.046756810 0.053487442 -0.139163063 0.112779639 -0.012435214 -0.034952070 -0.180609734 -0.006895422 -0.008210435 0.002179683 -0.047862353 0.025231417 0.025205852 0.008975811 0.014232808 -0.016401093 0.044646270 0.050877395 0.010422925 0.005367139 0.000913975 0.003238084 -0.014967544 0.018047733 -0.003540332 0.006359735 -0.007327102 -0.008524435 0.000596335 -0.018007926 0.001398463 -0.005566784 -0.007292148 -0.001669264 0.001763961 0.001434336 0.003731048 0.004727489 0.001917830 -0.014288133 0.000787327 -0.002728664 -0.006063292 0.007521653 -0.000884268 0.005219128 0.009146999 0.004445299 0.001561409 0.012412740 0.005264195 0.002429655 -0.002873475 -0.000369409 -0.002411794 0.000124353 0.001203357 0.003457093 -0.005800222 -0.000834985 0.008792810 -0.002291952 -0.004199815 -0.007616806 -0.004984060 0.003750840 0.001774570 -0.006607541 -0.006791125 -0.001796860 -0.011479654 0.004929313 0.003287580 0.006249767 -0.003922481 -0.010550903 -0.002686185 -0.000233715 0.012813283 0.001031576 0.000467434 -0.000756820 -0.001633145 -0.000104901 0.000372013 -0.004163034 0.005832885 -0.000660103 0.001786981 0.002773314 0.004747551 -0.001169080 0.000066368 0.002645496 0.001950941 -0.001604329 -0.003020860 0.004279909 0.000474817 0.002614101 0.004851559 -0.001622463 0.000868049 0.001089455 0.002453612 0.000290972 -0.004237344 0.000603991 -0.002916626 -0.001571239 0.002444312 0.004374996 -0.002834839 -0.000994508 0.003756180 -0.000607907 -0.002046096 -0.003731141 -0.004110178 -0.003747931 -0.000303315 -0.001780306 0.001939031 -0.003416137 -0.003606941 -0.002404873 -0.000071354 0.001529680 0.001289107 0.003631614 0.180609734 0.026588408 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1413.33094693486 -1413.33097559411 -0.000028659246 -1413.33096414082 0.000011453285 -1413.33097678320 -0.000012642376 -1413.33097721128 -0.000000428085 -1413.33097724827 -0.000000036991 -1413.33097725871 -0.000000010442 -1413.33097725937 -0.000000000652 -1413.33097725930 0.000000000065 -1413.33097726 9 1.407086029845e+03 -7.862548277001e+03 2.764402872869e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 285038 IEndB= 285038 NGot= 939524096 MDV= 939343611 LenX= 939343611 LenY= 939255554 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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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 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 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 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0.000018113 0.000015500 -0.000014594 -0.000008818 -0.000007593 -0.000013887 0.000008029 -0.000004504 -0.000001516 -0.000000420 0.000005603 0.000012871 -0.000004816 0.000016176 0.000005446 -0.000011739 -0.000021657 0.000004235 -0.000001579 -0.000016313 0.000002351 0.000005389 0.000010963 0.000013623 0.000009853 -0.000002016 -0.000003389 0.000000236 0.000019865 0.000002254 0.000010335 0.000003990 -0.000023153 -0.000001285 -0.000012379 330.2951999999998 AuxInfo=1/0/N:25,24,21,22,18,17,13,14,12,11,19,20,15,16,23,10,8,9,7,6,5,4,2,3,1/E:(3,4)(7,8)(11,12)(13,14)(23,24)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,23.1,24.1/rA:44SO1O1NCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHH/rB:s1;s1;;s1;s4s5;s1;s5;s4s7;s6;s7;s9;s8;s8;s10;s10;s11;s12s17;s15;s16;s13;s14;s19s20;s21s22;s23;s5;s6;s4;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s24;s25;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2022 CBGUSER 000284391 EM64L-G09RevD.01 29-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 126 C1[X(C21H19NO2S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 330.2951999999998 0 1 AuxInfo=1/0/N:25,24,21,22,18,17,13,14,12,11,19,20,15,16,23,10,8,9,7,6,5,4,2,3,1/E:(3,4)(7,8)(11,12)(13,14)(23,24)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,23.1,24.1/rA:44SO1O1NCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHH/rB:s1;s1;;s1;s4s5;s1;s5;s4s7;s6;s7;s9;s8;s8;s10;s10;s11;s12s17;s15;s16;s13;s14;s19s20;s21s22;s23;s5;s6;s4;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s24;s25;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-2788.inp" -scrdir="/scratch/" chk=000284391-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 000284391 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 14 12 12 12 12 12 12 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 1 31.9720718 15.9949146 15.9949146 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 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 2 0 0 0 0 0 0 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 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| 0.000420 0.000088 0.103139 0.026113 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.004873e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2277.7284295274 296 688 296 92 92 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 0 330.2951999999998 AuxInfo=1/0/N:25,24,21,22,18,17,13,14,12,11,19,20,15,16,23,10,8,9,7,6,5,4,2,3,1/E:(3,4)(7,8)(11,12)(13,14)(23,24)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,23.1,24.1/rA:44SO1O1NCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHH/rB:s1;s1;;s1;s4s5;s1;s5;s4s7;s6;s7;s9;s8;s8;s10;s10;s11;s12s17;s15;s16;s13;s14;s19s20;s21s22;s23;s5;s6;s4;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s24;s25;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.633446 0.000000 1.645530 2.835442 0.000000 3.131324 4.580119 3.638291 0.000000 2.028330 3.070380 2.920152 2.505398 0.000000 2.803977 4.256474 3.117966 1.482596 1.551076 0.000000 1.867467 2.851637 2.876456 2.486500 2.940453 3.109871 0.000000 2.871608 3.483692 3.403696 3.880722 1.493307 2.606214 4.272237 0.000000 2.834809 4.091580 3.567199 1.392527 3.047982 2.588232 1.422413 4.520176 0.000000 4.242666 5.561696 4.515576 2.446097 2.534861 1.529824 4.532898 3.078572 3.783969 0.000000 2.815122 3.157500 3.774934 3.778708 4.210337 4.514035 1.405337 5.450974 2.492521 5.917909 0.000000 4.146911 5.230124 4.829108 2.443663 4.425885 3.863522 2.419003 5.913132 1.430401 4.832225 2.830097 0.000000 3.859443 3.977346 4.660500 4.912756 2.511546 3.772258 5.180974 1.419536 5.484445 3.952644 6.218667 6.800673 0.000000 3.421494 4.130834 3.259569 4.553431 2.546946 3.143509 5.004537 1.422155 5.266003 3.554723 6.192842 6.686329 2.450147 0.000000 5.148244 6.497654 5.027804 3.591135 3.563230 2.558346 5.655918 3.662739 4.944331 1.414933 7.059867 5.978953 4.564319 3.626639 0.000000 5.026958 6.159426 5.637510 2.976744 3.187041 2.561387 5.057546 3.778961 4.194819 1.417267 6.342677 5.012013 4.234475 4.574731 2.437153 0.000000 4.135137 4.543317 4.984499 4.271804 5.282469 5.335327 2.427160 6.637195 2.880581 6.619015 1.409249 2.462499 7.389923 7.423043 7.799067 6.891212 0.000000 4.644752 5.404514 5.399970 3.731845 5.352500 5.052564 2.778215 6.815686 2.468083 6.143046 2.434657 1.405289 7.628575 7.615662 7.312932 6.303294 1.418953 0.000000 6.481844 7.757686 6.425264 4.751563 4.750028 3.857498 6.942484 4.694281 6.137142 2.453908 8.338293 7.051357 5.314901 4.672938 1.410481 2.814156 9.009488 8.422847 0.000000 6.387213 7.478564 6.912809 4.307189 4.476517 3.860167 6.465978 4.786853 5.552617 2.455695 7.742376 6.254171 5.036784 5.441674 2.813977 1.411418 8.238154 7.564737 2.432425 0.000000 4.998450 4.949568 5.559929 6.214541 3.814220 4.957335 6.487128 2.458428 6.839465 4.968547 7.492666 8.181546 1.410642 2.830309 5.268904 5.283565 8.717759 9.008782 5.829217 5.844248 0.000000 4.662977 5.066139 4.447101 5.933430 3.833733 4.496384 6.342970 2.454249 6.663131 4.659356 7.466421 8.084692 2.820869 1.410130 4.484346 5.560995 8.741718 8.994923 5.254974 6.198985 2.446717 0.000000 7.037971 8.212762 7.274540 5.067798 5.147970 4.393545 7.314593 5.198283 6.418885 2.863731 8.662587 7.195244 5.543143 5.504598 2.464509 2.464810 9.228940 8.558672 1.419494 1.418895 6.112069 6.081055 0.000000 5.334193 5.428861 5.475185 6.648216 4.332876 5.253328 6.988518 2.839883 7.348133 5.267476 8.046983 8.750120 2.446030 2.451454 5.234683 5.867967 9.326900 9.622900 5.801256 6.379143 1.414161 1.414667 6.362268 0.000000 8.536592 9.664415 8.762267 6.544628 6.615448 5.912046 8.812721 6.549118 7.885148 4.382262 10.146956 8.579650 6.728672 6.797702 3.856152 3.860594 10.670308 9.943129 2.554890 2.560412 7.111102 7.181144 1.518602 7.327858 0.000000 2.488808 3.170343 3.765126 2.682007 1.102638 2.216959 2.942326 2.175865 3.019738 2.957095 4.058221 4.234137 2.625173 3.477241 4.195378 3.115865 5.017533 5.075572 5.224021 4.407287 4.034156 4.629979 5.335527 4.856426 6.749583 0.000000 2.837221 4.388898 2.524928 2.135945 2.157528 1.112110 3.398022 2.862020 3.052176 2.166182 4.763637 4.323979 4.220184 2.885970 2.622671 3.462027 5.651465 5.449213 4.030364 4.620226 5.237247 4.235765 4.872435 5.245843 6.362710 3.085562 0.000000 4.145619 5.598129 4.520165 1.020441 3.367129 2.121045 3.372285 4.646019 2.063532 2.506430 4.555451 2.588804 5.634227 5.257945 3.523453 2.838114 4.807084 3.988542 4.501093 3.988284 6.901011 6.597384 4.717328 7.318217 6.119870 3.485440 2.700897 0.000000 2.898220 2.701230 3.848045 4.645138 4.575073 5.142940 2.161313 5.611035 3.466103 6.588105 1.095554 3.924937 6.281716 6.297664 7.686947 7.065348 2.193597 3.443590 8.994042 8.470865 7.454278 7.461906 9.366054 7.984619 10.858008 4.454511 5.311569 5.502878 0.000000 5.016480 6.200289 5.591200 2.667160 4.968445 4.148260 3.419062 6.434541 2.183508 4.819493 3.927059 1.097055 7.318923 7.184710 5.893203 4.860845 3.453155 2.173315 6.818835 5.950786 8.690677 8.576882 6.867838 9.251719 8.164341 4.778364 4.644830 2.370227 5.021885 0.000000 4.058904 4.025277 5.168811 4.913178 2.708564 4.026783 5.087395 2.179454 5.365659 4.196220 6.020657 6.564822 1.096627 3.443354 5.048157 4.153020 7.095746 7.322101 5.735776 4.969525 2.176088 3.917442 5.719957 3.439474 6.876649 2.351044 4.697205 5.611933 6.111067 7.077816 0.000000 3.273959 4.267285 2.631095 4.271042 2.772626 2.935887 4.758727 2.184671 4.968564 3.540173 5.963089 6.360599 3.443198 1.094395 3.481566 4.780194 7.150827 7.299820 4.678085 5.710104 3.923912 2.173806 5.690708 3.440994 7.033525 3.846633 2.309141 4.943209 6.123445 6.842708 4.349310 0.000000 5.029194 6.423174 4.566696 3.874889 3.764895 2.758483 5.702551 3.748765 5.128022 2.176177 7.090660 6.226844 4.838636 3.327119 1.096537 3.432383 7.902717 7.508196 2.175276 3.910496 5.442140 4.159616 3.453763 5.153793 4.729239 4.608322 2.357388 3.919717 7.651089 6.228030 5.490375 2.909399 0.000000 4.808502 5.802607 5.697752 2.798084 3.110183 2.765422 4.595104 3.952848 3.754908 2.180191 5.759559 4.453994 4.275536 4.995404 3.433298 1.096792 6.221297 5.646408 3.910913 2.175548 5.471611 6.050605 3.453665 6.255756 4.734848 2.683096 3.829719 2.755421 6.498493 4.358819 3.938111 5.254057 4.341838 0.000000 4.992732 5.149087 5.819180 5.365141 6.271677 6.410122 3.423853 7.576039 3.974194 7.704068 2.178210 3.452339 8.263633 8.360388 8.887961 7.946818 1.093651 2.189715 10.101116 9.285889 9.563937 9.643132 10.304450 10.194124 11.737756 5.967727 6.701530 5.881962 2.540477 4.353988 7.929529 8.098739 8.975623 7.235231 0.000000 5.740197 6.465908 6.449958 4.601563 6.384829 5.997553 3.873861 7.861529 3.451667 6.977556 3.428860 2.159827 8.649686 8.671461 8.129543 7.035626 2.180631 1.095715 9.166975 8.214315 10.041240 10.057393 9.228988 10.681212 10.551986 6.062895 6.404674 4.676750 4.356992 2.484954 8.296324 8.339685 8.360763 6.351517 2.520669 0.000000 7.263182 8.547810 7.012953 5.670832 5.625523 4.729260 7.824477 5.414532 7.050199 3.442779 9.227125 7.970182 6.045561 5.141617 2.171930 3.910911 9.924083 9.343896 1.096786 3.428923 6.374319 5.529918 2.178145 6.134163 2.756510 6.197004 4.704329 5.408980 9.856556 7.722120 6.579360 5.073146 2.496943 5.007672 11.016527 10.084037 0.000000 7.112107 8.091546 7.796390 4.999085 5.209727 4.733581 7.059559 5.556029 6.126453 3.445309 8.249944 6.680473 5.602895 6.347517 3.910647 2.173383 8.647574 7.928780 3.428503 1.096690 6.396475 7.059980 2.176826 7.081820 2.764692 4.936357 5.589051 4.637766 8.992438 6.315693 5.351262 6.697101 5.007173 2.497824 9.653927 8.496290 4.338570 0.000000 5.863612 5.622694 6.559669 7.059490 4.685661 5.879067 7.275332 3.448800 7.643431 5.803021 8.201035 8.933573 2.174988 3.925694 6.144662 5.911899 9.397625 9.714287 6.560683 6.345482 1.095406 3.440935 6.667601 2.180475 7.526373 4.709157 6.254767 7.724041 8.120426 9.437237 2.503622 5.019156 6.413490 6.015387 10.199490 10.723321 7.106461 6.746230 0.000000 5.348840 5.800335 4.819749 6.620132 4.716091 5.183610 7.046226 3.445050 7.364057 5.335059 8.157515 8.778374 3.916280 2.172028 4.924373 6.355163 9.437017 9.693048 5.643361 6.926294 3.439567 1.095563 6.626781 2.178904 7.653861 5.600978 4.723165 7.242856 8.130452 9.254487 5.012780 2.498247 4.396589 6.936986 10.330356 10.752120 5.724024 7.842475 4.346755 0.000000 6.368512 6.361493 6.432586 7.730101 5.428595 6.319604 8.059147 3.935630 8.441329 6.253883 9.087418 9.845151 3.439363 3.443505 6.092094 6.821188 10.385871 10.710531 6.515812 7.202544 2.180519 2.181542 7.070563 1.095747 7.886251 5.930681 6.267848 8.378909 8.972777 10.342070 4.344992 4.344530 5.974946 7.247476 11.232876 11.771677 6.719555 7.868825 2.513347 2.511516 0.000000 9.118178 10.350706 9.189093 6.973512 7.284960 6.403386 9.338193 7.268655 8.336541 4.898506 10.684393 8.964888 7.591752 7.378130 4.175514 4.553836 11.156277 10.354851 2.817975 3.350761 7.974316 7.776550 2.180472 8.061504 1.105452 7.510375 6.727000 6.448947 11.437560 8.468691 7.810656 7.477362 4.908715 5.473911 12.232474 10.918069 2.698940 3.625713 8.457837 8.134766 8.602493 0.000000 8.864114 9.890351 9.068847 7.196997 6.907919 6.383573 9.341789 6.601714 8.536226 4.882460 10.690098 9.345972 6.635461 6.759023 4.251862 4.456886 11.320881 10.693866 2.941275 3.229536 6.799086 6.924636 2.176439 6.939834 1.106726 7.078444 6.784976 6.891216 11.321819 9.019210 6.853345 7.100410 5.031429 5.338023 12.387957 11.364986 2.937055 3.433174 7.129816 7.351546 7.365742 1.778853 0.000000 8.995663 10.065947 9.382852 6.873404 7.049305 6.405558 9.124667 7.091322 8.148316 4.900647 10.401734 8.722912 7.151008 7.518028 4.641548 4.081459 10.832730 10.050552 3.469165 2.674246 7.599295 7.949833 2.180800 7.985514 1.103364 7.017411 6.995163 6.397480 11.144623 8.248340 7.135702 7.812763 5.604363 4.763865 11.872994 10.589906 3.818793 2.422403 7.913164 8.512965 8.561476 1.786550 1.783434 0.000000 C21H19NO2S 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 0 330.2951999999998 AuxInfo=1/0/N:25,24,21,22,18,17,13,14,12,11,19,20,15,16,23,10,8,9,7,6,5,4,2,3,1/E:(3,4)(7,8)(11,12)(13,14)(23,24)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,23.1,24.1/rA:44SO1O1NCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHH/rB:s1;s1;;s1;s4s5;s1;s5;s4s7;s6;s7;s9;s8;s8;s10;s10;s11;s12s17;s15;s16;s13;s14;s19s20;s21s22;s23;s5;s6;s4;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s24;s25;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2797925 0.1631450 0.1154823 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= 18528 NPrTT= 94109 LenC2= 15997 LenP2D= 49473. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 296 RedAO= T EigKep= 6.86D-04 NBF= 296 NBsUse= 296 1.00D-06 EigRej= -1.00D+00 NBFU= 296 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= 283 283 283 283 283 MxSgAt= 44 MxSgA2= 44. 1 Closed 1 0 1 -1412.62831739653 -1412.12331628637 0.505001110163 -1412.84460566559 -0.721289379222 -1412.87765719135 -0.033051525761 -1413.24945941867 -0.371802227319 -1413.30767409297 -0.058214674304 -1413.32030069486 -0.012626601889 -1413.32924315079 -0.008942455924 -1413.33095812005 -0.001714969259 -1413.33106777296 -0.000109652913 -1413.33108015385 -0.000012380895 -1413.33090545824 0.000174695615 -1413.33091560147 -0.000010143237 -1413.33091046123 0.000005140244 -1413.33091651380 -0.000006052571 -1413.33091673115 -0.000000217347 -1413.33091673710 -0.000000005955 -1413.33091673755 -0.000000000450 -1413.33091673765 -0.000000000092 -1413.33091673771 -0.000000000059 -1413.33091673770 0.000000000006 -1413.33091674 21 1.407086491418e+03 -7.862549443080e+03 2.764403605397e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 285526 IEndB= 285526 NGot= 939524096 MDV= 939343123 LenX= 939343123 LenY= 939255066 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= 939523356 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= 760000000 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= 1.88D-14 1.00D-09 XBig12= 7.80D+02 1.34D+01. AX will form 132 AO Fock derivatives at one time. 132 vectors produced by pass 1 Test12= 1.88D-14 1.00D-09 XBig12= 2.39D+02 3.46D+00. 132 vectors produced by pass 2 Test12= 1.88D-14 1.00D-09 XBig12= 7.36D-01 1.70D-01. 132 vectors produced by pass 3 Test12= 1.88D-14 1.00D-09 XBig12= 3.99D-04 1.75D-03. 101 vectors produced by pass 4 Test12= 1.88D-14 1.00D-09 XBig12= 6.04D-08 1.56D-05. 14 vectors produced by pass 5 Test12= 1.88D-14 1.00D-09 XBig12= 6.55D-12 3.28D-07. 3 vectors produced by pass 6 Test12= 1.88D-14 1.00D-09 XBig12= 3.40D-15 6.18D-09. InvSVY: IOpt=1 It= 1 EMax= 6.75D-14 Solved reduced A of dimension 646 with 135 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 271.84 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 360.018 -24.882 262.600 -13.557 9.304 192.905 638.389 -17.494 491.226 -49.502 25.492 475.898 (Enter /mnt/data/applications/G09/g09/l716.exe) PT7948.500S 2018-03-29T23:43:10.000+02:00 -88.26749 -18.74886 -18.74375 -14.03682 -9.97800 -9.97452 -9.96037 -9.94322 -9.93156 -9.93061 -9.92784 -9.92404 -9.92222 -9.92097 -9.92024 -9.91986 -9.91784 -9.91650 -9.91394 -9.91236 -9.91149 -9.91141 -9.91018 -9.90937 -9.90335 -7.86031 -5.88026 -5.87872 -5.87656 -0.94674 -0.88529 -0.85470 -0.80270 -0.78806 -0.78489 -0.74778 -0.72039 -0.70587 -0.69156 -0.68871 -0.68035 -0.66711 -0.63928 -0.61044 -0.59704 -0.57595 -0.56599 -0.55384 -0.54179 -0.53740 -0.51366 -0.50205 -0.48293 -0.47190 -0.45494 -0.44828 -0.43716 -0.42674 -0.42224 -0.41541 -0.41167 -0.40343 -0.40134 -0.39710 -0.38662 -0.38514 -0.38409 -0.38245 -0.37767 -0.36632 -0.36491 -0.35273 -0.34210 -0.33819 -0.32948 -0.32614 -0.32488 -0.31657 -0.31313 -0.31041 -0.30447 -0.28216 -0.25091 -0.24541 -0.24159 -0.23223 -0.23047 -0.22691 -0.22122 -0.21682 -0.21004 -0.18852 -0.08323 -0.06352 -0.05776 -0.04801 -0.04059 -0.03980 -0.03832 -0.00595 0.01849 0.02803 0.05193 0.07045 0.07446 0.08294 0.08704 0.09329 0.09455 0.09655 0.10929 0.11243 0.11982 0.12543 0.12918 0.13022 0.13565 0.13873 0.13996 0.14782 0.14979 0.15623 0.15766 0.16639 0.16870 0.17312 0.18398 0.19159 0.19711 0.20448 0.21023 0.21372 0.22254 0.22775 0.23071 0.23411 0.24047 0.24719 0.25377 0.25990 0.26893 0.27154 0.28013 0.28322 0.29222 0.29552 0.29830 0.30331 0.31097 0.31957 0.32552 0.33118 0.33192 0.33664 0.33793 0.34468 0.34577 0.34929 0.35395 0.35846 0.36052 0.36537 0.36714 0.37024 0.37536 0.37825 0.38018 0.38556 0.39299 0.39814 0.40004 0.40784 0.40910 0.41110 0.41432 0.41659 0.41896 0.42632 0.42999 0.43670 0.45336 0.45451 0.46796 0.48006 0.48203 0.48703 0.49412 0.49505 0.50797 0.52843 0.54089 0.54878 0.55584 0.57580 0.58677 0.59400 0.59808 0.60487 0.60960 0.61405 0.61955 0.62334 0.63321 0.64442 0.64687 0.65133 0.65963 0.67282 0.68806 0.69551 0.70240 0.71431 0.73513 0.74869 0.75615 0.76485 0.77936 0.78891 0.79055 0.82093 0.84867 0.86150 0.86485 0.88208 0.89448 0.90010 0.91427 0.91602 0.92111 0.92902 0.94358 0.95135 0.97045 0.97880 0.98979 1.00032 1.01279 1.02136 1.03033 1.04129 1.04428 1.06145 1.07106 1.08360 1.11821 1.12364 1.12840 1.13743 1.16507 1.16739 1.19078 1.19399 1.20456 1.24999 1.25322 1.27030 1.28602 1.33794 1.34513 1.38055 1.38574 1.43861 1.45618 1.47161 1.51187 1.56026 1.61001 5.12712 5.14814 5.23232 7.51439 22.26317 22.32661 22.35267 22.51825 22.53483 22.53712 22.55247 22.56529 22.56658 22.59531 22.62526 22.64921 22.65149 22.66008 22.66587 22.67828 22.69093 22.70959 22.76635 22.76912 22.78473 31.53582 41.44897 41.46526 191.77346 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 N C C C C C C 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 H 0.858268 -0.542346 -0.551113 -0.476817 -0.619009 -0.233442 -0.184980 0.576554 0.522225 0.481571 -0.272602 -0.413933 -0.417714 -0.357284 -0.412834 -0.389335 -0.259918 -0.188717 -0.363800 -0.415516 -0.222422 -0.243481 0.437668 -0.235116 -0.805265 0.311590 0.302019 0.312322 0.279351 0.228350 0.227587 0.268146 0.232650 0.249983 0.239551 0.229409 0.233103 0.232720 0.228409 0.229434 0.230573 0.230327 0.238291 0.225543 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 S O O N C C C C C C C C C C C C C C C C C C C C C 0.858268 -0.542346 -0.551113 -0.164495 -0.307419 0.068577 -0.184980 0.576554 0.522225 0.481571 0.006749 -0.185583 -0.190128 -0.089138 -0.180184 -0.139352 -0.020366 0.040692 -0.130697 -0.182796 0.005987 -0.014048 0.437668 -0.004543 -0.111104 0.00000 -1.91713986e+00 -2.32600688e+00 -6.90014698e-01 3.60017598e+02 -2.48824767e+01 2.62599904e+02 -1.35567703e+01 9.30402680e+00 1.92904795e+02 -28.1183 -8.9585 -4.8086 0.0007 0.0010 0.0014 4.7590 17.7661 33.0247 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 -28.0421 16.5471 33.0039 35.0295 45.2988 50.5577 67.0351 96.0654 135.4210 141.4619 161.3787 174.8467 190.3903 205.8337 214.9872 226.7490 243.7872 288.4772 307.2937 323.7932 349.8810 393.8076 401.2528 404.5513 411.9528 444.5785 460.4960 465.2050 486.5222 509.5396 523.4246 536.3741 547.4066 599.0607 602.6993 616.9618 635.5759 651.5976 655.9163 696.6873 715.1526 729.8847 757.1648 764.7022 773.4225 797.8453 816.8666 834.5318 843.8023 845.1889 848.2793 851.8549 866.7571 917.7472 925.3676 946.8409 953.8338 973.3614 975.5758 977.5327 984.7880 989.6134 997.6447 1003.4535 1010.0460 1015.1961 1028.0508 1033.5944 1047.5600 1084.4913 1094.7575 1115.3993 1131.8098 1133.7238 1170.9957 1174.7689 1189.5742 1194.2127 1200.5091 1212.2182 1223.0937 1245.3114 1271.9126 1274.9159 1305.2217 1323.9846 1330.3856 1356.5026 1377.6231 1382.0714 1386.3826 1398.1253 1408.9629 1427.1217 1443.9401 1469.9325 1474.7532 1477.1730 1484.1492 1493.7868 1506.4651 1572.3952 1585.1320 1589.0061 1611.3906 1619.6646 1623.4634 2948.2253 2979.2950 3058.6887 3073.4197 3087.8847 3117.9633 3119.3715 3120.1017 3124.1494 3131.5788 3138.8413 3143.0527 3144.6913 3145.3012 3149.4217 3158.4938 3169.4215 3174.8116 3555.1276 1.0273 3.9817 5.0008 6.2248 4.0914 4.3648 4.7893 5.3068 7.5861 4.8299 6.4282 5.7444 6.2890 6.0944 5.2579 7.0444 5.0118 5.5967 5.3839 5.0822 2.8286 7.8705 2.8093 2.7872 4.9295 2.9401 1.4837 6.0961 3.3923 4.2963 3.6096 3.7490 4.4353 3.9616 5.7009 6.1764 6.6682 5.5411 6.7219 1.6837 3.4373 3.0734 1.3083 3.6719 2.4274 6.8548 2.2273 3.0668 2.3173 1.3034 1.7309 1.2590 4.5576 5.4861 1.7476 1.3612 1.3357 1.4028 1.4205 1.3273 1.5443 4.0488 1.4704 6.5387 3.7278 2.9596 2.2754 2.1668 1.5682 1.8107 2.7744 1.2666 1.2407 1.5772 1.0654 1.0601 1.1681 1.1245 1.5340 2.3396 2.8173 1.4748 1.9192 1.7386 1.7733 1.3657 1.4204 1.3533 2.8673 3.8382 6.9222 1.2717 2.5834 2.7354 2.1907 1.0550 1.1501 1.8892 2.2856 2.5647 2.7012 4.7349 6.0872 5.8881 6.0159 7.1634 6.3897 1.0824 1.0376 1.0970 1.0869 1.0991 1.0871 1.0875 1.0877 1.0862 1.0880 1.0962 1.0890 1.0963 1.0936 1.0939 1.0960 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