Gaussian 09 GINC-KIMIK2063 CBGUSER 000284421 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 294.26309999999984 0 1 AuxInfo=1/0/N:20,17,18,22,21,11,12,13,19,14,16,9,7,8,15,6,10,5,4,2,3,1/E:(2,3)(7,8)(20,21)/CRV:1.3,2.3,3.3,4.3,5.3,7.3,8.3,9.3,11.3,14.3,15.3,17.3,20.1,21.1/rA:41SO1O1NCCCC3CC3CC3C3CC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;s1;s5;s5s6;s6;s4;s4;s9;s8;s8;s11;s10s14;s10;s12;s13;s15;s17s18;s16;s19s21;s5;s6;s7;s7;s9;s9;s11;s11;s12;s13;s14;s14;s16;s17;s18;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-12770.inp" -scrdir="/scratch/" chk=000284421.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 000284421 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 32 16 16 14 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 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 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 (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 1 1 1 1 4 4 5 5 5 6 6 6 7 7 8 8 9 9 9 10 10 11 11 11 12 12 13 13 14 14 14 15 16 16 17 17 18 18 19 19 20 21 21 22 2 3 4 5 9 10 6 7 23 7 8 24 25 26 12 13 11 27 28 15 16 14 29 30 17 31 18 32 15 33 34 19 21 35 20 36 20 37 22 38 39 22 40 41 1.4481 1.4447 1.7302 1.7373 1.4957 1.4201 1.5289 1.5184 1.1038 1.5114 1.4903 1.1083 1.0919 1.0916 1.4027 1.4024 1.5308 1.1185 1.1146 1.4234 1.4094 1.5313 1.1057 1.1092 1.3975 1.0884 1.3973 1.0915 1.5024 1.1086 1.11 1.3964 1.3964 1.0922 1.3986 1.0889 1.3988 1.0893 1.3986 1.0899 1.0883 1.3951 1.0901 1.0862 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 2 3 3 4 1 1 9 1 1 1 6 7 5 5 7 7 8 5 5 6 6 25 6 6 12 4 4 4 11 11 27 4 4 15 9 9 9 14 14 29 8 8 17 8 8 18 11 11 11 15 15 33 10 10 14 10 10 21 12 12 20 13 13 20 15 15 22 17 17 18 16 16 22 19 19 21 1 1 1 1 1 1 4 4 4 5 5 5 5 5 6 6 6 6 6 7 7 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 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 3 4 5 4 5 5 9 10 10 6 7 23 23 23 8 24 8 24 24 25 26 25 26 26 12 13 13 11 27 28 27 28 28 15 16 16 14 29 30 29 30 30 17 31 31 18 32 32 15 33 34 33 34 34 14 19 19 21 35 35 20 36 36 20 37 37 22 38 38 18 39 39 22 40 40 21 41 41 119.1808 104.8577 109.7017 110.1569 109.0789 102.5394 116.1319 124.41 119.3121 119.6927 118.9842 114.2667 116.9243 116.8366 119.7535 117.3095 121.0467 118.0102 111.837 118.2418 120.0318 119.9835 120.0946 110.2127 119.8628 120.1499 119.9641 112.2455 109.3245 108.15 109.8779 110.0032 107.0903 120.7312 120.2198 119.0237 109.689 109.9502 110.2247 110.8591 109.9142 106.1533 119.8712 120.0648 120.0637 119.8546 120.1196 120.0251 110.3606 109.8924 110.4124 110.6587 109.5392 105.8889 120.8666 119.4806 119.6461 120.1955 121.7424 117.9872 120.1913 119.8326 119.9761 120.223 119.7613 120.0156 121.0658 119.5718 119.3618 119.8952 120.0519 120.0528 120.7659 119.2048 120.0278 119.3622 120.1531 120.4757 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 3 3 5 5 2 2 2 3 3 3 4 4 4 1 1 1 10 10 10 1 1 9 9 1 1 23 23 1 1 23 23 8 8 24 24 5 5 7 7 24 24 6 6 13 13 6 6 12 12 4 4 4 27 27 27 28 28 28 4 4 16 16 4 4 15 15 9 9 9 29 29 29 30 30 30 8 8 31 31 8 8 32 32 11 11 33 33 34 34 10 10 14 14 10 10 35 35 12 12 36 36 13 13 37 37 15 15 38 38 16 16 40 40 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 6 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 21 21 21 21 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 9 9 9 9 9 9 10 10 10 10 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 12 12 12 12 13 13 13 13 11 11 11 11 11 11 11 11 11 15 15 15 15 16 16 16 16 14 14 14 14 14 14 14 14 14 17 17 17 17 18 18 18 18 15 15 15 15 15 15 19 19 19 19 21 21 21 21 20 20 20 20 20 20 20 20 22 22 22 22 22 22 22 22 9 10 9 10 9 10 6 7 23 6 7 23 6 7 23 11 27 28 11 27 28 15 16 15 16 8 24 8 24 25 26 25 26 25 26 25 26 12 13 12 13 12 13 17 31 17 31 18 32 18 32 14 29 30 14 29 30 14 29 30 14 19 14 19 21 35 21 35 15 33 34 15 33 34 15 33 34 20 36 20 36 20 37 20 37 10 19 10 19 10 19 22 38 22 38 22 40 22 40 18 39 18 39 17 39 17 39 21 41 21 41 19 41 19 41 -5.6254 169.9362 -135.0249 40.5367 108.9766 -75.4619 -134.2562 -64.9063 79.7637 -2.0474 67.3026 -148.0275 114.7257 -175.9244 -31.2544 151.0703 28.8805 -87.3949 -24.7307 -146.9204 96.8041 177.9793 -0.1742 -6.5908 175.2557 -141.0445 -0.0255 4.0619 145.081 140.2892 0.5133 -3.4954 -143.2713 -1.1257 141.5693 -145.4155 -2.7204 -124.4827 57.269 -53.7373 128.0145 92.5417 -85.7066 -178.4758 1.3183 -0.2243 179.5699 178.5245 -1.1585 0.2781 -179.405 55.2824 177.4376 -65.8733 177.1572 -60.6876 56.0015 -65.1857 56.9695 173.6585 6.1761 -174.7659 -175.6486 3.4095 174.8926 -8.3175 -3.2923 173.4976 -54.7333 -177.0416 66.5152 -176.3449 61.3467 -55.0965 66.6094 -55.6989 -172.1421 0.0181 179.9563 -179.776 0.1622 -0.1261 179.987 179.5573 -0.3297 25.2663 -153.7902 147.1231 -31.9334 -96.5 84.4435 -1.0079 179.3022 178.0618 -1.6282 0.7507 -179.6988 -176.1579 3.3926 0.134 -179.9905 -179.8041 0.0714 -0.0798 -179.9554 179.8068 -0.0687 -1.5546 179.5312 178.136 -0.7782 1.6943 -179.3951 -177.8526 1.058 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 246 246 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 41 41 41 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= 15225 NPrTT= 76763 LenC2= 13555 LenP2D= 42685. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 266 RedAO= T EigKep= 5.59D-04 NBF= 266 NBsUse= 266 1.00D-06 EigRej= -1.00D+00 NBFU= 266 Using GEDIIS/GDIIS optimizer. local minimum Step number 24 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00113 0.00290 0.00442 0.00492 0.00621 0.01175 0.01407 0.01623 0.01929 0.01976 0.02032 0.02061 0.02090 0.02091 0.02107 0.02109 0.02114 0.02115 0.02119 0.02123 0.02128 0.02134 0.02145 0.02189 0.02328 0.02595 0.02797 0.03066 0.03198 0.03450 0.03765 0.04447 0.04768 0.05068 0.05605 0.05962 0.07615 0.07875 0.08470 0.09035 0.09287 0.09574 0.09819 0.10169 0.10323 0.10566 0.11446 0.12162 0.12373 0.13924 0.15584 0.15921 0.15979 0.16000 0.16000 0.16001 0.16001 0.16005 0.16020 0.16287 0.16504 0.16864 0.17903 0.18065 0.21513 0.21962 0.22003 0.22017 0.22641 0.23457 0.23800 0.23912 0.24416 0.25776 0.26205 0.27229 0.28458 0.28897 0.30380 0.30774 0.31599 0.32085 0.32434 0.32601 0.32692 0.32737 0.32857 0.33046 0.33238 0.33420 0.34292 0.34620 0.34672 0.34795 0.34821 0.34855 0.34911 0.34961 0.35008 0.35153 0.35309 0.35720 0.38568 0.40671 0.41684 0.41733 0.41850 0.44016 0.45314 0.45381 0.45856 0.45930 0.46050 0.46456 0.49817 0.55530 0.96301 RFO step: Lambda=-9.46377727D-09. 1 2 0.00041129 0.00000022 0.00000007 0.00000003 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 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 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 3.10312 3.10035 4.03046 3.56253 2.82043 2.69192 2.86833 2.87916 2.06457 2.92243 2.84465 2.07943 2.06783 2.06744 2.68066 2.67968 2.91180 2.08839 2.09749 2.71182 2.69562 2.91112 2.08879 2.09071 2.66871 2.07220 2.67103 2.07321 2.87537 2.08958 2.09904 2.67113 2.65174 2.06805 2.67402 2.07080 2.67151 2.07070 2.66688 2.07374 2.07056 2.67945 2.06925 2.07002 2.09571 1.87373 1.87660 1.98583 1.85324 1.74225 1.81193 1.92041 2.02589 2.05251 2.05528 1.90589 2.14174 2.12152 2.10582 1.99121 2.14609 1.95362 2.02162 2.02822 2.06327 2.08315 2.03247 2.01916 2.08891 2.11630 2.07735 1.99519 1.87894 1.84004 1.92885 1.93475 1.88053 2.14618 2.04828 2.08696 1.91499 1.91418 1.89933 1.93087 1.93148 1.87230 2.10368 2.08282 2.09668 2.10283 2.08631 2.09404 1.94828 1.93533 1.90692 1.91480 1.90131 1.85454 2.10946 2.06793 2.10534 2.11000 2.07128 2.10175 2.09687 2.09210 2.09422 2.09747 2.09111 2.09461 2.12214 2.07280 2.08816 2.08816 2.09721 2.09781 2.08892 2.09414 2.10010 2.09014 2.09517 2.09787 0.23274 2.41181 -2.12965 0.04942 2.18711 -1.91701 -2.70114 -1.47795 1.03609 -0.43739 0.78580 -2.98335 1.62991 2.85310 -0.91605 1.50324 -0.64680 -2.65066 -0.60629 -2.75633 1.52300 -1.97855 1.22710 0.07182 -3.00572 -2.42849 0.10331 0.03193 2.56373 2.47883 -0.04031 0.04576 -2.47338 -0.07238 2.48720 -2.60624 -0.04666 -2.43104 0.74858 -1.18209 1.99753 1.33034 -1.77323 -3.10424 0.03944 0.00018 -3.13933 3.10562 -0.03560 0.00181 -3.13942 0.99491 3.11921 -1.12073 3.11774 -1.04115 1.00210 -1.08165 1.04265 3.08589 0.05497 -3.05438 3.13115 0.02179 3.07451 -0.04817 -0.00529 -3.12797 -0.83273 -2.97350 1.27131 -2.94700 1.19541 -0.84296 1.26345 -0.87733 -2.91570 -0.00076 -3.14068 3.13873 -0.00119 -0.00322 3.14041 3.13800 -0.00155 0.34836 -2.82615 2.50084 -0.67368 -1.75896 1.34971 -0.02498 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0.00000 0.00000 0.00000 0.00000 -0.00002 0.00003 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00002 -0.00002 0.00002 0.00000 -0.00002 -0.00034 -0.00024 -0.00037 -0.00027 -0.00032 -0.00022 0.00039 0.00051 0.00041 0.00044 0.00056 0.00045 0.00043 0.00055 0.00045 0.00014 0.00010 0.00005 0.00005 0.00001 -0.00004 -0.00010 -0.00012 0.00004 0.00002 0.00034 0.00036 0.00034 0.00036 0.00001 -0.00010 0.00004 -0.00006 -0.00037 -0.00041 -0.00024 -0.00029 -0.00071 -0.00077 -0.00051 -0.00056 -0.00069 -0.00074 -0.00007 -0.00002 -0.00001 0.00003 0.00001 0.00007 -0.00005 0.00001 0.00001 -0.00003 -0.00001 0.00007 0.00003 0.00006 0.00005 0.00001 0.00004 -0.00024 -0.00018 -0.00022 -0.00016 0.00014 0.00009 0.00012 0.00008 -0.00021 -0.00030 -0.00029 -0.00018 -0.00027 -0.00026 -0.00021 -0.00030 -0.00029 0.00005 0.00001 0.00001 -0.00003 0.00007 0.00004 0.00001 -0.00002 0.00033 0.00026 0.00041 0.00034 0.00043 0.00036 0.00008 0.00005 0.00015 0.00012 -0.00001 -0.00001 0.00004 0.00004 -0.00003 -0.00005 0.00001 -0.00001 -0.00003 -0.00001 0.00000 0.00002 0.00004 -0.00001 0.00007 0.00002 -0.00007 -0.00003 -0.00007 -0.00002 3.10312 3.10038 4.03026 3.56251 2.82041 2.69194 2.86828 2.87915 2.06459 2.92249 2.84455 2.07947 2.06783 2.06743 2.68067 2.67967 2.91183 2.08838 2.09751 2.71181 2.69560 2.91113 2.08879 2.09070 2.66869 2.07220 2.67102 2.07321 2.87536 2.08957 2.09905 2.67112 2.65175 2.06805 2.67401 2.07080 2.67150 2.07070 2.66688 2.07373 2.07055 2.67942 2.06925 2.07002 2.09574 1.87370 1.87663 1.98585 1.85321 1.74222 1.81203 1.92041 2.02593 2.05256 2.05543 1.90589 2.14170 2.12134 2.10609 1.99102 2.14630 1.95339 2.02157 2.02810 2.06342 2.08310 2.03246 2.01919 2.08888 2.11633 2.07736 1.99518 1.87899 1.84005 1.92885 1.93468 1.88055 2.14617 2.04826 2.08700 1.91492 1.91420 1.89934 1.93086 1.93153 1.87230 2.10368 2.08282 2.09669 2.10283 2.08632 2.09403 1.94829 1.93537 1.90685 1.91484 1.90128 1.85455 2.10942 2.06792 2.10539 2.10998 2.07128 2.10177 2.09687 2.09210 2.09421 2.09747 2.09111 2.09461 2.12212 2.07283 2.08815 2.08816 2.09721 2.09781 2.08892 2.09416 2.10008 2.09017 2.09517 2.09785 0.23241 2.41157 -2.13002 0.04915 2.18679 -1.91723 -2.70075 -1.47744 1.03650 -0.43696 0.78635 -2.98289 1.63034 2.85365 -0.91560 1.50338 -0.64669 -2.65061 -0.60624 -2.75631 1.52296 -1.97865 1.22697 0.07186 -3.00570 -2.42815 0.10367 0.03227 2.56409 2.47884 -0.04041 0.04580 -2.47344 -0.07275 2.48679 -2.60648 -0.04695 -2.43176 0.74781 -1.18260 1.99697 1.32965 -1.77397 -3.10430 0.03942 0.00017 -3.13930 3.10563 -0.03554 0.00176 -3.13940 0.99492 3.11918 -1.12074 3.11781 -1.04111 1.00216 -1.08160 1.04266 3.08593 0.05473 -3.05456 3.13093 0.02164 3.07465 -0.04808 -0.00517 -3.12790 -0.83293 -2.97380 1.27103 -2.94719 1.19513 -0.84322 1.26323 -0.87764 -2.91599 -0.00072 -3.14067 3.13873 -0.00122 -0.00315 3.14045 3.13801 -0.00157 0.34869 -2.82590 2.50125 -0.67334 -1.75853 1.35007 -0.02490 3.13128 -3.13427 0.02191 -0.00877 3.14026 3.11363 -0.02053 -0.00066 -3.13968 3.13930 0.00027 0.00258 -3.14159 -3.14103 -0.00201 0.01128 -3.12767 3.13816 -0.00079 0.00590 -3.13834 3.14003 -0.00421 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000027 0.000004 0.002429 0.000411 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.358731e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 1 1 1 1 4 4 5 5 5 6 6 6 7 7 8 8 9 9 9 10 10 11 11 11 12 12 13 13 14 14 14 15 16 16 17 17 18 18 19 19 20 21 21 22 2 3 4 5 9 10 6 7 23 7 8 24 25 26 12 13 11 27 28 15 16 14 29 30 17 31 18 32 15 33 34 19 21 35 20 36 20 37 22 38 39 22 40 41 1.6421 1.6406 2.1328 1.8852 1.4925 1.4245 1.5179 1.5236 1.0925 1.5465 1.5053 1.1004 1.0943 1.094 1.4185 1.418 1.5409 1.1051 1.1099 1.435 1.4265 1.5405 1.1053 1.1064 1.4122 1.0966 1.4134 1.0971 1.5216 1.1058 1.1108 1.4135 1.4032 1.0944 1.415 1.0958 1.4137 1.0958 1.4113 1.0974 1.0957 1.4179 1.095 1.0954 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 2 3 3 4 1 1 9 1 1 1 6 7 5 5 7 7 8 5 5 6 6 25 6 6 12 4 4 4 11 11 27 4 4 15 9 9 9 14 14 29 8 8 17 8 8 18 11 11 11 15 15 33 10 10 14 10 10 21 12 12 20 13 13 20 15 15 22 17 17 18 16 16 22 19 19 21 1 1 1 1 1 1 4 4 4 5 5 5 5 5 6 6 6 6 6 7 7 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 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 3 4 5 4 5 5 9 10 10 6 7 23 23 23 8 24 8 24 24 25 26 25 26 26 12 13 13 11 27 28 27 28 28 15 16 16 14 29 30 29 30 30 17 31 31 18 32 32 15 33 34 33 34 34 14 19 19 21 35 35 20 36 36 20 37 37 22 38 38 18 39 39 22 40 40 21 41 41 120.0751 107.3571 107.5211 113.7797 106.1826 99.8238 103.816 110.0312 116.0752 117.6001 117.7588 109.1996 122.7128 121.554 120.6547 114.0878 122.9617 111.9341 115.8302 116.2083 118.2167 119.3556 116.4519 115.6896 119.6859 121.2553 119.0236 114.3157 107.6551 105.4264 110.5149 110.8532 107.7465 122.967 117.358 119.5743 109.7208 109.6745 108.8236 110.6306 110.6659 107.2747 120.532 119.3368 120.1311 120.4835 119.537 119.9795 111.6284 110.886 109.2586 109.71 108.9368 106.2571 120.863 118.4836 120.6273 120.8943 118.6754 120.4214 120.1418 119.8684 119.9897 120.1761 119.8117 120.0122 121.5895 118.7626 119.6427 119.6428 120.1615 120.1955 119.6864 119.9856 120.3266 119.7565 120.0444 120.1989 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 3 3 5 5 2 2 2 3 3 3 4 4 4 1 1 1 10 10 10 1 1 9 9 1 1 23 23 1 1 23 23 8 8 24 24 5 5 7 7 24 24 6 6 13 13 6 6 12 12 4 4 4 27 27 27 28 28 28 4 4 16 16 4 4 15 15 9 9 9 29 29 29 30 30 30 8 8 31 31 8 8 32 32 11 11 33 33 34 34 10 10 14 14 10 10 35 35 12 12 36 36 13 13 37 37 15 15 38 38 16 16 40 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 6 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 21 21 21 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 9 9 9 9 9 9 10 10 10 10 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 12 12 12 12 13 13 13 13 11 11 11 11 11 11 11 11 11 15 15 15 15 16 16 16 16 14 14 14 14 14 14 14 14 14 17 17 17 17 18 18 18 18 15 15 15 15 15 15 19 19 19 19 21 21 21 21 20 20 20 20 20 20 20 20 22 22 22 22 22 22 22 9 10 9 10 9 10 6 7 23 6 7 23 6 7 23 11 27 28 11 27 28 15 16 15 16 8 24 8 24 25 26 25 26 25 26 25 26 12 13 12 13 12 13 17 31 17 31 18 32 18 32 14 29 30 14 29 30 14 29 30 14 19 14 19 21 35 21 35 15 33 34 15 33 34 15 33 34 20 36 20 36 20 37 20 37 10 19 10 19 10 19 22 38 22 38 22 40 22 40 18 39 18 39 17 39 17 39 21 41 21 41 19 41 19 13.3351 138.1865 -122.02 2.8314 125.3122 -109.8363 -154.7641 -84.6805 59.3634 -25.0607 45.0228 -170.9333 93.3869 163.4705 -52.4856 86.1291 -37.0588 -151.8714 -34.7381 -157.926 87.2613 -113.3625 70.3075 4.1148 -172.2151 -139.142 5.9193 1.8294 146.8907 142.0262 -2.3098 2.6219 -141.7141 -4.1471 142.5058 -149.3265 -2.6736 -139.2885 42.8902 -67.7286 114.4501 76.2229 -101.5984 -177.8598 2.2598 0.0103 -179.8702 177.939 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0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 0 294.26309999999984 AuxInfo=1/0/N:20,17,18,22,21,11,12,13,19,14,16,9,7,8,15,6,10,5,4,2,3,1/E:(2,3)(7,8)(20,21)/CRV:1.3,2.3,3.3,4.3,5.3,7.3,8.3,9.3,11.3,14.3,15.3,17.3,20.1,21.1/rA:41SO1O1NCCCC3CC3CC3C3CC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;s1;s5;s5s6;s6;s4;s4;s9;s8;s8;s11;s10s14;s10;s12;s13;s15;s17s18;s16;s19s21;s5;s6;s7;s7;s9;s9;s11;s11;s12;s13;s14;s14;s16;s17;s18;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.448068 0.000000 1.444749 2.494849 0.000000 1.730245 2.524990 2.608420 0.000000 1.737292 2.609845 2.597371 2.705029 0.000000 2.826146 3.879024 2.967493 3.838181 1.528890 0.000000 2.807132 3.294784 3.302049 4.148126 1.518353 1.511390 0.000000 4.096304 5.187803 4.296078 4.707845 2.611551 1.490344 2.613200 0.000000 2.740494 2.764165 3.814832 1.495654 3.716403 5.075543 5.074639 5.920975 0.000000 2.790646 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0.96159 0.94040 -0.01169 0.17515 0.23879 1.17421 0.81411 0.73414 0.54275 0.85726 0.88398 0.92065 0.06427 0.07353 0.17972 1.17421 0.81431 0.73262 0.62409 0.87593 0.87608 0.93722 0.14477 0.11502 0.19745 1.17434 0.81390 0.75606 0.39462 0.91288 0.91054 0.78762 -0.20818 -0.18515 0.18105 1.17433 0.81425 0.73131 0.61803 0.82656 0.95066 0.84511 0.09767 0.16291 0.11724 1.17435 0.81387 0.76030 0.33310 0.88095 0.81700 0.88537 0.06527 -0.10162 0.03468 1.17425 0.81425 0.72195 0.63277 0.88012 0.85931 0.93372 0.13529 0.04062 0.22351 1.17435 0.81401 0.75132 0.55183 0.91962 0.93240 0.77986 0.06226 0.21803 0.23570 1.17435 0.81393 0.75279 0.55644 0.95402 0.90766 0.77174 0.19793 0.05130 0.21217 1.17422 0.81419 0.72187 0.64783 0.89399 0.89301 0.90460 0.17162 0.14952 0.17084 1.17430 0.81394 0.75156 0.36223 0.85053 0.91712 0.85184 0.04875 -0.17143 0.04268 1.17427 0.81401 0.74824 0.51564 0.84588 0.94869 0.86208 0.19323 0.10332 0.14202 1.17439 0.81412 0.75629 0.50842 0.94098 0.91082 0.77010 0.15125 -0.01927 0.21989 1.17438 0.81409 0.75536 0.51817 0.92057 0.93261 0.76864 -0.03749 0.17298 0.23196 1.17435 0.81400 0.75093 0.56102 0.85261 0.92836 0.85277 0.20156 0.11291 0.16930 1.17439 0.81414 0.75580 0.52164 0.92989 0.91675 0.77418 0.06875 0.05894 0.22965 1.17438 0.81408 0.75352 0.52973 0.84439 0.92138 0.85853 0.19429 -0.01861 0.19405 1.17435 0.81415 0.75128 0.51231 0.84435 0.93887 0.85168 0.12658 0.14023 0.11610 0.50072 0.18613 0.50218 0.19208 0.51082 0.23590 0.50949 0.21730 0.50233 0.22241 0.51356 0.27240 0.51211 0.27299 0.51019 0.26022 0.51923 0.23351 0.51499 0.21399 0.51255 0.25615 0.51091 0.27010 0.51189 0.21164 0.51926 0.24880 0.51884 0.24463 0.51977 0.24288 0.51923 0.24642 0.51883 0.24790 0.52049 0.24759 1.9203 2.2080 -3.2062 4.3408 -122.5716 -138.6910 -140.4283 -11.3156 8.2150 1.4936 11.3254 -4.7940 -6.5314 -11.3156 8.2150 1.4936 39.6533 91.5072 1.5868 52.6972 20.1688 -32.1326 2.4268 19.7130 1.0034 -2.5645 -5406.2270 -2961.0248 -806.9196 152.1060 -84.1792 3.4574 -11.3032 -46.1235 29.6673 -1444.3474 -1168.1033 -646.0661 -55.1056 -26.4350 56.2637 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 0 294.26309999999984 AuxInfo=1/0/N:22,21,11,19,14,16,9,15,10,4;20,17,18,12,13,7,8,6,5,2,3,1/E:;(2,3)(4,5)(10,11)/CRV:1.3,2.3,4.3,6.3,8.3,9.3,10.2;1.3,2.3,3.3,4.3,5.3,7.3,10.1,11.1,12.3/rA:41S3O1O1N2CCCC3CC3CC3C3CC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:s1;s1;;s1;s5;s5s6;s6;s4;s4;s9;s8;s8;s11;s10s14;s10;s12;s13;s15;s17s18;s16;s19s21;s5;s6;s7;s7;s9;s9;s11;s11;s12;s13;s14;s14;s16;s17;s18;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.642103 0.000000 1.640637 2.844011 0.000000 2.132826 3.055342 3.172150 0.000000 1.885211 2.848595 2.823069 3.078154 0.000000 2.917076 4.192346 3.119024 3.908473 1.517855 0.000000 2.924188 3.663536 3.257672 4.518958 1.523588 1.546481 0.000000 4.209343 5.455942 4.532213 4.677360 2.626749 1.505322 2.681562 0.000000 2.880432 3.001935 4.073020 1.492510 4.069968 5.178948 5.496735 5.991510 0.000000 2.942709 4.129230 3.287097 1.424505 3.948002 4.337912 5.230930 5.035016 2.475044 0.000000 3.580321 3.557569 4.317433 2.548673 5.171419 6.189020 6.464165 7.157161 1.540859 2.869785 0.000000 5.429814 6.633926 5.521503 6.067841 3.814970 2.528502 3.359800 1.418545 7.394879 6.334205 8.523314 0.000000 4.585305 5.794658 5.200756 4.417944 3.153585 2.547915 3.735886 1.418028 5.670961 4.792077 6.961692 2.444370 0.000000 4.424089 4.834551 4.823207 2.993582 5.929620 6.666599 7.238611 7.499746 2.519785 2.571917 1.540497 8.836930 7.202609 0.000000 3.999739 4.910450 4.149341 2.512622 5.288383 5.720506 6.541940 6.451141 2.866131 1.435032 2.533033 7.722458 6.180276 1.521580 0.000000 3.436400 4.929530 3.407649 2.435491 3.926152 3.793417 5.001102 4.265365 3.775432 1.426461 4.283587 5.424321 4.079629 3.874254 2.472798 0.000000 6.660009 7.861851 6.834785 7.017899 5.013654 3.830420 4.693637 2.458060 8.338947 7.235970 9.541883 1.412219 2.824062 9.763632 8.605062 6.245491 0.000000 5.992123 7.168081 6.579645 5.652966 4.530944 3.843985 4.970100 2.458084 6.856847 5.934093 8.177714 2.823381 1.413450 8.314387 7.254182 5.122588 2.445335 0.000000 5.119952 6.179650 4.925438 3.774848 6.298456 6.453091 7.437088 7.071741 4.273459 2.447866 3.838642 8.223347 6.808741 2.550415 1.413504 2.813304 9.022807 7.756898 0.000000 6.901378 8.097352 7.292771 6.846080 5.307900 4.348134 5.365655 2.843414 8.109252 7.067704 9.392997 2.450218 2.450555 9.534578 8.401969 6.120024 1.415031 1.413703 8.816660 0.000000 4.695290 6.189550 4.320276 3.733582 5.219170 4.847869 6.136048 5.184600 4.929534 2.461590 5.156352 6.145213 5.013902 4.377066 2.855573 1.403242 6.842421 5.849381 2.447111 6.714269 0.000000 5.415502 6.733816 5.006261 4.258923 6.283298 6.102833 7.276197 6.550647 5.131642 2.837920 4.978480 7.550474 6.332630 3.857474 2.465665 2.439326 8.256664 7.161716 1.411252 8.084212 1.417904 0.000000 2.470283 3.061270 3.749303 3.105478 1.092525 2.299972 2.292828 2.900443 3.895254 4.206049 5.210859 4.141999 3.008639 6.046337 5.538388 4.330726 5.142782 4.282493 6.644304 5.204224 5.689221 6.721388 0.000000 2.920502 4.384814 2.555956 3.930849 2.208640 1.100386 2.207664 2.218170 5.280033 4.031100 6.064185 3.023226 3.214721 6.377376 5.312470 3.330668 4.321407 4.458804 5.880624 4.908344 4.198658 5.429030 3.153000 0.000000 3.827745 4.303336 4.329228 5.308211 2.234117 2.290885 1.094250 2.919441 6.193300 6.138825 7.272395 3.341065 3.919568 8.125234 7.481151 5.913891 4.532826 4.974415 8.417089 5.233301 7.071476 8.252762 2.579438 3.137824 0.000000 3.003082 3.625262 2.900931 4.904005 2.257094 2.257400 1.094044 3.557586 5.814969 5.503702 6.560316 4.086048 4.698298 7.352550 6.696571 5.320589 5.475562 5.947076 7.545700 6.275403 6.362060 7.411716 3.167119 2.445650 1.852631 0.000000 2.716447 2.304126 4.141404 2.109358 3.792010 5.117825 5.136343 6.002688 1.105130 3.356293 2.188399 7.377872 5.787155 3.488249 3.897617 4.533197 8.371595 7.010058 5.308741 8.215695 5.789013 6.113949 3.508341 5.371321 5.718034 5.448038 0.000000 3.823545 3.968520 5.059608 2.083477 4.703680 5.760145 6.199075 6.342261 1.109945 2.911707 2.196327 7.760744 5.776534 2.792164 3.192432 4.131755 8.556926 6.808754 4.503915 8.144547 5.215334 5.368915 4.327348 5.950921 6.805179 6.652494 1.789151 0.000000 4.440556 4.066603 5.276398 3.486014 5.987272 7.122182 7.275022 8.078349 2.177812 3.927528 1.105342 9.459268 7.831086 2.189710 3.485104 5.351438 10.462858 9.018102 4.706752 10.269695 6.206065 5.938881 5.910189 7.073196 8.009754 7.371493 2.521390 2.529522 0.000000 3.166857 3.046897 3.650778 2.831855 4.960112 5.956640 6.078074 7.101138 2.167568 3.117679 1.106354 8.403970 7.126374 2.190920 2.897461 4.410103 9.533528 8.429668 4.106569 9.548797 5.272651 5.150181 5.188782 5.736956 6.940792 6.000573 2.494450 3.098230 1.781035 0.000000 5.590870 6.738091 5.458106 6.555931 4.062879 2.724473 3.217789 2.176915 7.869236 6.805187 8.896595 1.096563 3.436786 9.265116 8.163411 5.911981 2.179802 3.919939 8.649225 3.444426 6.591162 7.970687 4.578895 3.042684 3.187575 3.703842 7.793865 8.359348 9.843614 8.644015 0.000000 4.033417 5.188848 4.869387 3.502742 2.890081 2.760284 3.889998 2.179062 4.684385 3.979929 6.018705 3.438733 1.097096 6.268403 5.344183 3.499732 3.921156 2.179722 6.085035 3.443903 4.582924 5.786207 2.569989 3.375805 4.202927 4.828440 4.856445 4.710605 6.850303 6.285645 4.342699 0.000000 5.099070 5.430846 5.238875 3.958609 6.741424 7.430761 7.952618 8.351134 3.485870 3.402543 2.193264 9.646671 8.151546 1.105759 2.161663 4.582427 10.620459 9.284560 2.724007 10.461135 4.863350 4.101310 6.960162 7.028570 8.887875 7.939485 4.343240 3.840668 2.599138 2.485575 9.999530 7.261976 0.000000 5.219118 5.576380 5.789771 3.495995 6.555821 7.315493 7.953608 7.993524 2.862762 3.156014 2.176166 9.357096 7.509786 1.110764 2.155452 4.398213 10.173551 8.506105 2.965479 9.795649 4.844983 4.261246 6.516729 7.118050 8.775912 8.178430 3.855306 2.690198 2.449390 3.092668 9.885782 6.510901 1.773185 0.000000 3.236368 4.809478 3.324489 2.624545 3.198730 2.845315 4.187675 3.177045 4.103180 2.174986 4.891739 4.345407 3.048245 4.744354 3.456991 1.094363 5.177237 4.150217 3.907394 5.100046 2.172992 3.435892 3.615087 2.512235 5.030781 4.640511 4.659564 4.461746 5.940790 4.968125 4.880514 2.604528 5.523010 5.251983 0.000000 7.594597 8.776387 7.655735 8.066622 5.941866 4.703588 5.425028 3.448623 9.397958 8.249294 10.575703 2.176366 3.919879 10.792137 9.604362 7.209207 1.095822 3.439317 9.965013 2.180202 7.715165 9.130030 6.121828 5.117279 5.179376 6.108291 9.410497 9.642185 11.507671 10.522209 2.508402 5.016974 11.621339 11.227948 6.155331 0.000000 6.530488 7.647348 7.246501 5.858067 5.206874 4.722604 5.846059 3.448235 6.948208 6.128446 8.298312 3.919145 2.176818 8.359410 7.358121 5.409818 3.439632 1.095769 7.843445 2.179204 6.091025 7.302345 4.802299 5.321757 5.855684 6.846817 7.164008 6.724159 9.076444 8.686381 5.015700 2.506420 9.368304 8.407270 4.565928 4.346733 0.000000 6.012283 6.923453 5.787638 4.669873 7.310545 7.521413 8.452075 8.167877 4.914423 3.440698 4.201260 9.317232 7.889666 2.738934 2.166791 3.910672 10.111066 8.814522 1.097374 9.885815 3.440409 2.174344 7.640011 6.930810 9.442082 8.509531 5.957582 5.085907 4.894715 4.492111 9.728360 7.141142 2.537119 2.999390 5.004755 11.047125 8.854072 0.000000 7.966931 9.147467 8.371591 7.798688 6.378549 5.443773 6.436289 3.939106 9.032525 7.984804 10.334874 3.443374 3.444024 10.420733 9.278288 7.014479 2.181938 2.181106 9.630618 1.095692 7.511677 8.850770 6.212209 5.983179 6.242277 7.347891 9.161815 8.984125 11.192915 10.545390 4.350205 4.349550 11.360453 10.612988 6.038834 2.513291 2.512871 10.677791 0.000000 5.354795 6.932559 4.849854 4.603036 5.592223 4.927130 6.323065 5.054503 5.898625 3.452230 6.216431 5.804499 4.945923 5.472065 3.950569 2.168871 6.379724 5.611905 3.441770 6.295427 1.095001 2.185724 6.110227 4.227821 7.212720 6.564785 6.697744 6.168896 7.276628 6.289255 6.233431 4.736824 5.937350 5.918414 2.504722 7.162232 5.908552 4.347781 7.027852 0.000000 6.451522 7.782641 5.906298 5.354077 7.283085 6.979526 8.195745 7.352647 6.198890 3.933313 5.953825 8.241282 7.147548 4.726937 3.452938 3.433200 8.870293 7.866441 2.177045 8.700732 2.184694 1.095409 7.754187 6.239474 9.176802 8.294175 7.194059 6.400881 6.869707 6.106213 8.635498 6.681718 4.806966 5.058896 4.344443 9.679121 7.987054 2.502447 9.400984 2.521799 0.000000 0.4032769 0.1724202 0.1408747 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= 260 260 260 260 261 MxSgAt= 41 MxSgA2= 41. 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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= 15225 NPrTT= 76763 LenC2= 13312 LenP2D= 41450. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 266 RedAO= T EigKep= 6.27D-04 NBF= 266 NBsUse= 266 1.00D-06 EigRej= -1.00D+00 NBFU= 266 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= 260 260 260 260 260 MxSgAt= 41 MxSgA2= 41. 1 Closed 1 0 1 -1298.37013311320 -1298.30437191457 0.065761198624 -1298.79912548108 -0.494753566505 -1298.88755869639 -0.088433215312 -1299.02400647091 -0.136447774522 -1299.03306202828 -0.009055557369 -1299.03553019762 -0.002468169342 -1299.03576368649 -0.000233488862 -1299.03578358615 -0.000019899668 -1299.03578686872 -0.000003282570 -1299.03582370823 -0.000036839506 -1299.03582955072 -0.000005842489 -1299.03582904868 0.000000502035 -1299.03582965946 -0.000000610773 -1299.03582966934 -0.000000009883 -1299.03582966988 -0.000000000541 -1299.03582967014 -0.000000000259 -1299.03582967011 0.000000000033 -1299.03582967 18 1.295360993493e+03 -7.012711309420e+03 2.432960485736e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 234092 IEndB= 234092 NGot= 402653184 MDV= 402506755 LenX= 402506755 LenY= 402435558 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. 7.55488192e-01 8.68713495e-01 -1.26142376e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 16 8 8 7 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 0.033253290 0.092373252 -0.076580011 -0.081210951 -0.146427921 -0.071894769 0.014513688 0.008959285 0.188812477 -0.037913085 0.033431138 -0.022157584 0.053102266 0.013901780 -0.030163621 0.001629211 0.004642404 0.011759401 0.005849856 -0.017876737 0.002149735 -0.005174572 -0.004379775 -0.001455057 0.000647227 -0.015209636 -0.005046466 0.005423140 -0.007511986 0.000991976 -0.003738764 0.000698018 0.002974188 0.001572998 -0.004762398 0.001368328 -0.006470439 0.003831952 -0.000656651 -0.007017964 0.002962605 -0.007990252 -0.003795250 -0.004545020 -0.003416119 0.006742123 -0.001634400 0.008389049 0.010428253 -0.003249606 -0.000080447 -0.002806384 0.009922386 -0.002227543 0.001380308 0.005143796 0.002518230 0.007391520 0.006936781 -0.002732575 0.006101576 0.000507300 0.007234839 0.000612334 0.012154830 0.000622685 -0.004138947 -0.002783470 0.006446612 -0.005064574 -0.006588532 -0.006599873 0.000289837 0.004558253 -0.004322441 -0.004545043 0.001225315 0.005162305 0.005803728 0.008353742 -0.000559545 -0.003496154 0.000269714 0.001068356 0.002484642 -0.002256610 -0.001472534 0.002556091 -0.000093732 -0.000211996 0.000428863 -0.005252673 0.001183074 -0.002271858 0.000272310 0.000208618 0.002340767 0.000001994 0.000702858 -0.001396310 -0.002306940 -0.001391996 -0.000876095 -0.000019168 -0.001856703 0.004615747 -0.001222114 -0.000317104 -0.001001069 0.004203850 -0.001140770 -0.003526121 0.002290209 -0.002690091 0.003707876 0.003239998 -0.001542241 0.002477362 0.000388235 0.003010448 0.001090879 0.005851572 0.001903210 0.188812477 0.027666271 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1299.11917201771 -1299.11919277321 -0.000020755501 -1299.11919108139 0.000001691827 -1299.11919291040 -0.000001829016 -1299.11919293471 -0.000000024310 -1299.11919294569 -0.000000010983 -1299.11919294625 -0.000000000555 -1299.11919294665 -0.000000000402 -1299.11919294664 0.000000000012 -1299.11919294661 0.000000000032 -1299.11919295 10 1.293471323752e+03 -6.860009582121e+03 2.358623089212e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 234092 IEndB= 234092 NGot= 402653184 MDV= 402506755 LenX= 402506755 LenY= 402435558 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -88.265016 -18.762238 -18.761127 -14.039499 -9.959331 -9.947846 -9.937898 -9.931048 -9.928572 -9.927984 -9.926223 -9.915500 -9.914803 -9.914502 -9.913898 -9.913211 -9.913103 -9.912612 -9.912273 -9.911961 -9.909849 -9.901479 -7.857619 -5.878119 -5.875872 -5.873499 -0.953631 -0.867877 -0.855215 -0.823960 -0.780237 -0.774506 -0.730004 -0.691938 -0.686955 -0.682278 -0.671714 -0.647810 -0.596404 -0.581540 -0.571321 -0.557859 -0.550433 -0.536169 -0.526079 -0.502017 -0.484946 -0.471368 -0.455861 -0.446023 -0.440841 -0.437292 -0.411267 -0.410375 -0.402107 -0.397030 -0.393168 -0.388333 -0.381171 -0.376016 -0.373445 -0.371684 -0.356585 -0.355217 -0.342437 -0.335781 -0.324338 -0.317196 -0.314701 -0.312274 -0.306619 -0.295766 -0.293088 -0.288523 -0.264921 -0.249688 -0.237647 -0.235768 -0.234244 -0.231552 -0.226785 -0.225294 -0.192952 -0.125969 -0.049906 -0.047339 -0.044292 -0.036345 -0.024427 -0.002298 0.014390 0.062542 0.071539 0.076646 0.084360 0.086459 0.089305 0.099536 0.105560 0.107269 0.113449 0.119489 0.123459 0.128249 0.135569 0.137350 0.142307 0.144078 0.152966 0.161465 0.165244 0.167407 0.174540 0.182065 0.191901 0.194922 0.200828 0.206065 0.210897 0.215893 0.218669 0.224650 0.235823 0.238982 0.253539 0.258115 0.263156 0.265270 0.271684 0.276142 0.277638 0.282707 0.284796 0.300581 0.305112 0.307355 0.310021 0.316121 0.325893 0.331876 0.336103 0.343864 0.350935 0.356854 0.360108 0.363071 0.367952 0.370304 0.378259 0.381205 0.386128 0.390727 0.395020 0.397408 0.400143 0.405446 0.411609 0.414602 0.420699 0.424112 0.429077 0.433171 0.438186 0.445659 0.447715 0.463372 0.477154 0.481623 0.491703 0.506475 0.516159 0.522273 0.528146 0.548701 0.559572 0.569347 0.581481 0.592888 0.606778 0.609385 0.618623 0.623853 0.631989 0.633249 0.646414 0.663131 0.668424 0.695300 0.708400 0.719855 0.729858 0.739661 0.751387 0.775762 0.787365 0.800622 0.810281 0.814626 0.843658 0.866810 0.888507 0.900582 0.910054 0.916118 0.923008 0.931845 0.945542 0.953393 0.967501 0.974476 0.998290 1.004807 1.021285 1.030235 1.041942 1.058661 1.088993 1.100350 1.101247 1.117577 1.127990 1.143106 1.156884 1.173325 1.180390 1.181742 1.208603 1.228816 1.262077 1.277383 1.308903 1.327707 1.378590 1.403112 1.412298 1.447621 1.462365 1.485427 1.518962 1.617498 5.116656 5.180087 5.214639 7.363615 22.291542 22.302735 22.483685 22.520474 22.536830 22.547511 22.559922 22.577958 22.602901 22.617926 22.620554 22.662652 22.672448 22.678825 22.682314 22.699346 22.769878 22.788047 31.542814 41.416030 41.451696 191.594690 121.097713 29.119328 29.119207 22.047990 15.954942 15.954495 15.956047 15.957280 15.956836 15.955281 15.954764 15.955814 15.955944 15.955586 15.956284 15.954649 15.954716 15.954166 15.954954 15.954498 15.956708 15.957317 18.404806 17.466271 17.472509 17.476432 2.578773 2.840300 1.781690 1.527948 1.505721 1.554175 1.482241 1.658325 1.609831 1.605552 1.660742 2.375816 1.562343 1.501573 1.493471 1.515953 1.421883 1.731122 1.417257 1.398531 1.110209 1.216086 1.390787 1.358280 1.274505 1.270783 1.326496 1.340267 1.477635 1.391119 1.345893 1.936149 1.226146 1.395656 1.743875 1.273437 1.250363 1.258251 1.158808 1.073454 1.298927 1.394210 1.372469 1.345875 1.154740 1.358554 1.438292 1.444020 1.605809 1.776942 2.081477 2.058626 1.305403 1.977776 1.238762 1.587857 1.849942 2.642318 1.534667 1.408342 1.412269 2.639884 1.988026 2.545717 2.706009 1.382924 1.382749 1.280332 1.384168 1.468905 1.366979 1.365587 1.272508 1.302227 1.313986 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 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 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S 0.74113 1.22722 0.97939 1.00410 1.15805 0.60955 1.79678 1.79732 1.79517 0.20969 0.20991 0.20895 0.69194 0.69228 0.67970 0.46262 0.49248 0.30822 1.13287 0.85891 0.97922 1.02386 1.15394 0.96811 1.13010 0.46476 0.37182 0.45530 1.13288 0.85891 0.98059 1.02020 1.24028 1.18743 0.82302 0.51456 0.48873 0.29107 1.15996 0.83010 0.87512 0.88999 1.10838 0.82727 0.89863 0.31699 0.18810 0.18207 1.17433 0.81407 0.73210 0.67601 0.75201 0.94107 0.93023 0.03522 0.15713 0.22945 1.17423 0.81413 0.73299 0.55703 0.87867 0.86128 0.91542 0.09569 0.07458 0.15465 1.17426 0.81431 0.73563 0.62240 0.90194 0.84885 0.91543 0.19282 0.08427 0.19183 1.17439 0.81396 0.75551 0.41911 0.89367 0.83377 0.86021 -0.16808 0.02465 -0.06752 1.17431 0.81420 0.73182 0.65406 0.81630 0.96371 0.85914 0.09333 0.26589 0.12890 1.17436 0.81387 0.75753 0.41141 0.92873 0.81588 0.83681 -0.03573 0.09308 0.06741 1.17426 0.81426 0.72199 0.62346 0.87723 0.87633 0.91750 0.10977 0.08964 0.20128 1.17439 0.81403 0.75143 0.56271 0.90641 0.84081 0.86472 0.04123 0.22282 0.22862 1.17439 0.81400 0.75105 0.57171 0.93199 0.82541 0.85515 0.17177 0.16124 0.16983 1.17424 0.81420 0.72221 0.64909 0.88878 0.88323 0.91146 0.16272 0.12119 0.20055 1.17440 0.81391 0.75729 0.39232 0.88544 0.86967 0.82149 -0.13763 -0.04765 0.06727 1.17439 0.81394 0.75828 0.53748 0.92092 0.86140 0.82815 0.14189 0.11143 0.13882 1.17442 0.81415 0.75625 0.52145 0.92733 0.82284 0.85257 0.12795 0.11501 0.11169 1.17442 0.81413 0.75575 0.52301 0.90615 0.83378 0.86325 -0.03263 0.20663 0.18775 1.17437 0.81404 0.75101 0.56928 0.92634 0.86517 0.82798 0.17691 0.13865 0.15069 1.17442 0.81417 0.75579 0.53216 0.92355 0.82936 0.84872 0.10118 0.16047 0.09768 1.17440 0.81414 0.75469 0.53639 0.92037 0.86089 0.82949 0.08491 0.09462 0.17921 1.17442 0.81414 0.75706 0.53200 0.90414 0.86994 0.82468 -0.01420 0.18057 0.19623 0.50564 0.19676 0.50460 0.18535 0.50946 0.23061 0.50695 0.21216 0.50650 0.21368 0.50795 0.25001 0.51247 0.27688 0.51024 0.24095 0.51510 0.24349 0.51443 0.23118 0.51189 0.25117 0.50943 0.26781 0.51613 0.22982 0.51579 0.25546 0.51581 0.25415 0.51562 0.24960 0.51563 0.25324 0.51535 0.24953 0.51563 0.25292 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 S O O N 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 0.935508 -0.538890 -0.537668 -0.276622 -0.441620 -0.258664 -0.481754 0.460321 -0.501657 0.136657 -0.405709 -0.407179 -0.426545 -0.527668 0.403485 -0.286690 -0.223657 -0.232223 -0.394435 -0.237509 -0.249103 -0.238973 0.297602 0.310048 0.259932 0.280888 0.279820 0.242042 0.210646 0.248808 0.241411 0.254389 0.236934 0.222760 0.254048 0.228756 0.230047 0.234786 0.231122 0.235113 0.231444 0.00000 7.58493507e-01 1.34087082e+00 -6.70194107e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.9279 3.4082 -1.7035 4.2701 -117.8076 -139.6423 -135.7645 -15.0297 6.9861 0.6570 13.2638 -8.5709 -4.6930 -15.0297 6.9861 0.6570 29.8218 52.8650 26.8344 32.5188 51.4010 4.7161 11.0735 20.4910 42.8519 -19.7634 -6296.0638 -2778.1260 -987.9594 389.4150 23.5617 263.7213 -89.3725 -23.9934 -118.9166 -1621.2444 -1311.6086 -583.2673 -114.7715 -77.1297 139.6523 0 -1299.1191929 4.552E-9 1.043E-5 9.8613409,-6.3722224,-3.4891185,-11.1742006,5.1940234,0.4884771 C01 [X(C18H19N1O2S1)] 0.7584935 1.3408708 -0.6701941 @ 0.000007951 -0.000005692 -0.000030253 -0.000002730 0.000010793 -0.000005967 0.000001575 0.000001099 0.000023842 -0.000016977 -0.000000670 -0.000017826 -0.000029222 0.000002900 0.000033456 0.000043601 0.000009149 -0.000051400 -0.000020168 -0.000021881 0.000003626 -0.000012664 0.000001657 0.000015338 0.000025929 0.000005274 0.000011681 0.000000178 0.000008760 0.000011788 -0.000011619 0.000002462 -0.000003236 0.000000436 -0.000003188 0.000001490 0.000002740 -0.000004317 0.000000033 0.000008221 0.000003867 0.000006171 -0.000000798 0.000007216 0.000004197 -0.000000709 -0.000002514 -0.000004363 -0.000002349 -0.000006805 -0.000003363 -0.000001811 -0.000001879 0.000004636 -0.000002139 -0.000002926 0.000000761 0.000000747 -0.000006768 0.000002788 -0.000003307 0.000000545 0.000004718 0.000009396 -0.000006734 0.000004396 0.000008079 0.000000303 -0.000007027 -0.000011049 -0.000010223 0.000004860 -0.000003722 0.000004353 -0.000011807 0.000003509 -0.000001031 -0.000004561 -0.000005854 0.000004647 -0.000005983 -0.000003795 0.000009445 -0.000002950 -0.000000316 0.000008319 -0.000000067 0.000000290 0.000003985 -0.000003460 -0.000001897 -0.000005667 -0.000004067 0.000002775 -0.000000281 0.000000517 0.000001435 0.000006372 -0.000001600 0.000003608 0.000006800 -0.000001423 0.000000270 -0.000001056 0.000001752 -0.000001978 -0.000007259 -0.000000406 0.000001613 -0.000001706 0.000004260 0.000006041 0.000002400 0.000006127 -0.000000442 -0.000004842 0.000003812 0.000000494 -0.000001928 0.000004614 0.000004655 -0.000002984 0.000004893 294.26309999999984 AuxInfo=1/0/N:22,21,11,19,14,16,9,15,10,4;20,17,18,12,13,7,8,6,5,2,3,1/E:;(2,3)(4,5)(10,11)/CRV:1.3,2.3,4.3,6.3,8.3,9.3,10.2;1.3,2.3,3.3,4.3,5.3,7.3,10.1,11.1,12.3/rA:41S3O1O1N2CCCC3CC3CC3C3CC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:s1;s1;;s1;s5;s5s6;s6;s4;s4;s9;s8;s8;s11;s10s14;s10;s12;s13;s15;s17s18;s16;s19s21;s5;s6;s7;s7;s9;s9;s11;s11;s12;s13;s14;s14;s16;s17;s18;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2063 CBGUSER 000284421 EM64L-G09RevD.01 29-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 117 C1[X(C18H19NO2S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 294.26309999999984 0 1 AuxInfo=1/0/N:22,21,11,19,14,16,9,15,10,4;20,17,18,12,13,7,8,6,5,2,3,1/E:;(2,3)(4,5)(10,11)/CRV:1.3,2.3,4.3,6.3,8.3,9.3,10.2;1.3,2.3,3.3,4.3,5.3,7.3,10.1,11.1,12.3/rA:41S3O1O1N2CCCC3CC3CC3C3CC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:s1;s1;;s1;s5;s5s6;s6;s4;s4;s9;s8;s8;s11;s10s14;s10;s12;s13;s15;s17s18;s16;s19s21;s5;s6;s7;s7;s9;s9;s11;s11;s12;s13;s14;s14;s16;s17;s18;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-13999.inp" -scrdir="/scratch/" chk=000284421-Freq.chk nprocshared=4 mem=3GB #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 000284421 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 32 16 16 14 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 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 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 (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| 0.000137 0.000043 0.080686 0.026782 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -9.410945e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1908.7959929207 266 616 266 83 83 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 41 41 41 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 0 294.26309999999984 AuxInfo=1/0/N:22,21,11,19,14,16,9,15,10,4;20,17,18,12,13,7,8,6,5,2,3,1/E:;(2,3)(4,5)(10,11)/CRV:1.3,2.3,4.3,6.3,8.3,9.3,10.2;1.3,2.3,3.3,4.3,5.3,7.3,10.1,11.1,12.3/rA:41S3O1O1N2CCCC3CC3CC3C3CC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:s1;s1;;s1;s5;s5s6;s6;s4;s4;s9;s8;s8;s11;s10s14;s10;s12;s13;s15;s17s18;s16;s19s21;s5;s6;s7;s7;s9;s9;s11;s11;s12;s13;s14;s14;s16;s17;s18;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.642104 0.000000 1.640636 2.844011 0.000000 2.132826 3.055342 3.172150 0.000000 1.885211 2.848596 2.823069 3.078154 0.000000 2.917076 4.192346 3.119024 3.908473 1.517855 0.000000 2.924187 3.663536 3.257672 4.518957 1.523588 1.546481 0.000000 4.209342 5.455942 4.532213 4.677359 2.626749 1.505322 2.681562 0.000000 2.880433 3.001935 4.073020 1.492510 4.069969 5.178949 5.496735 5.991510 0.000000 2.942709 4.129230 3.287097 1.424506 3.948002 4.337912 5.230930 5.035016 2.475044 0.000000 3.580321 3.557569 4.317432 2.548673 5.171419 6.189020 6.464165 7.157161 1.540858 2.869785 0.000000 5.429814 6.633927 5.521503 6.067841 3.814970 2.528502 3.359800 1.418545 7.394880 6.334205 8.523313 0.000000 4.585305 5.794659 5.200756 4.417945 3.153586 2.547916 3.735886 1.418028 5.670962 4.792077 6.961693 2.444371 0.000000 4.424088 4.834551 4.823206 2.993582 5.929620 6.666599 7.238611 7.499745 2.519784 2.571917 1.540496 8.836930 7.202609 0.000000 3.999739 4.910451 4.149342 2.512623 5.288383 5.720506 6.541940 6.451141 2.866131 1.435032 2.533033 7.722458 6.180276 1.521580 0.000000 3.436400 4.929530 3.407649 2.435492 3.926152 3.793417 5.001101 4.265365 3.775432 1.426462 4.283587 5.424321 4.079629 3.874254 2.472797 0.000000 6.660008 7.861852 6.834785 7.017899 5.013654 3.830420 4.693637 2.458060 8.338948 7.235970 9.541882 1.412219 2.824061 9.763631 8.605061 6.245491 0.000000 5.992122 7.168081 6.579645 5.652966 4.530943 3.843986 4.970099 2.458084 6.856847 5.934093 8.177713 2.823382 1.413449 8.314386 7.254181 5.122588 2.445335 0.000000 5.119952 6.179651 4.925438 3.774849 6.298456 6.453091 7.437088 7.071740 4.273459 2.447866 3.838643 8.223347 6.808742 2.550415 1.413504 2.813305 9.022807 7.756898 0.000000 6.901377 8.097352 7.292771 6.846079 5.307900 4.348134 5.365655 2.843414 8.109252 7.067703 9.392997 2.450218 2.450554 9.534577 8.401968 6.120024 1.415030 1.413703 8.816660 0.000000 4.695289 6.189550 4.320276 3.733583 5.219170 4.847869 6.136048 5.184599 4.929534 2.461590 5.156351 6.145214 5.013902 4.377065 2.855572 1.403242 6.842420 5.849381 2.447111 6.714269 0.000000 5.415502 6.733816 5.006261 4.258923 6.283298 6.102834 7.276197 6.550646 5.131642 2.837920 4.978480 7.550474 6.332630 3.857474 2.465665 2.439326 8.256664 7.161716 1.411251 8.084212 1.417904 0.000000 2.470283 3.061270 3.749303 3.105478 1.092524 2.299972 2.292828 2.900443 3.895254 4.206049 5.210859 4.141999 3.008640 6.046336 5.538388 4.330725 5.142782 4.282493 6.644304 5.204223 5.689221 6.721387 0.000000 2.920501 4.384814 2.555955 3.930849 2.208640 1.100386 2.207664 2.218171 5.280033 4.031100 6.064185 3.023227 3.214723 6.377375 5.312470 3.330668 4.321408 4.458805 5.880624 4.908344 4.198658 5.429030 3.152999 0.000000 3.827745 4.303336 4.329228 5.308211 2.234117 2.290884 1.094250 2.919441 6.193301 6.138825 7.272395 3.341065 3.919569 8.125234 7.481151 5.913891 4.532826 4.974415 8.417089 5.233300 7.071476 8.252762 2.579438 3.137823 0.000000 3.003082 3.625263 2.900931 4.904006 2.257094 2.257399 1.094044 3.557586 5.814970 5.503703 6.560316 4.086048 4.698299 7.352550 6.696572 5.320590 5.475561 5.947075 7.545701 6.275403 6.362061 7.411716 3.167119 2.445650 1.852631 0.000000 2.716448 2.304126 4.141404 2.109357 3.792011 5.117825 5.136343 6.002688 1.105130 3.356293 2.188398 7.377873 5.787156 3.488248 3.897617 4.533197 8.371595 7.010058 5.308741 8.215695 5.789012 6.113949 3.508342 5.371321 5.718034 5.448039 0.000000 3.823545 3.968520 5.059608 2.083477 4.703680 5.760145 6.199075 6.342261 1.109945 2.911708 2.196327 7.760744 5.776535 2.792164 3.192432 4.131755 8.556926 6.808753 4.503916 8.144546 5.215334 5.368915 4.327348 5.950921 6.805179 6.652495 1.789151 0.000000 4.440556 4.066603 5.276398 3.486014 5.987272 7.122182 7.275022 8.078349 2.177811 3.927528 1.105342 9.459268 7.831086 2.189710 3.485104 5.351438 10.462857 9.018101 4.706752 10.269694 6.206065 5.938881 5.910188 7.073196 8.009754 7.371493 2.521390 2.529522 0.000000 3.166857 3.046897 3.650778 2.831855 4.960112 5.956639 6.078074 7.101137 2.167567 3.117679 1.106353 8.403970 7.126374 2.190919 2.897461 4.410103 9.533528 8.429668 4.106569 9.548796 5.272650 5.150180 5.188782 5.736956 6.940792 6.000573 2.494450 3.098230 1.781036 0.000000 5.590869 6.738091 5.458106 6.555931 4.062878 2.724472 3.217789 2.176915 7.869236 6.805186 8.896594 1.096563 3.436786 9.265115 8.163410 5.911981 2.179802 3.919939 8.649224 3.444426 6.591162 7.970687 4.578895 3.042684 3.187575 3.703842 7.793865 8.359348 9.843614 8.644014 0.000000 4.033416 5.188848 4.869387 3.502742 2.890081 2.760284 3.889997 2.179062 4.684386 3.979929 6.018705 3.438733 1.097096 6.268403 5.344183 3.499732 3.921155 2.179721 6.085035 3.443903 4.582924 5.786207 2.569989 3.375806 4.202927 4.828440 4.856445 4.710604 6.850303 6.285645 4.342698 0.000000 5.099070 5.430847 5.238875 3.958610 6.741424 7.430761 7.952618 8.351134 3.485870 3.402543 2.193264 9.646672 8.151547 1.105760 2.161664 4.582427 10.620459 9.284560 2.724008 10.461135 4.863350 4.101310 6.960162 7.028571 8.887875 7.939486 4.343240 3.840669 2.599139 2.485575 9.999530 7.261976 0.000000 5.219118 5.576380 5.789771 3.495995 6.555822 7.315493 7.953608 7.993524 2.862762 3.156015 2.176167 9.357096 7.509786 1.110764 2.155452 4.398213 10.173551 8.506105 2.965480 9.795649 4.844983 4.261246 6.516729 7.118050 8.775912 8.178431 3.855306 2.690199 2.449390 3.092669 9.885782 6.510901 1.773185 0.000000 3.236368 4.809479 3.324489 2.624545 3.198730 2.845316 4.187675 3.177045 4.103181 2.174987 4.891739 4.345407 3.048245 4.744354 3.456991 1.094363 5.177237 4.150217 3.907394 5.100046 2.172992 3.435892 3.615087 2.512235 5.030781 4.640511 4.659564 4.461747 5.940790 4.968124 4.880514 2.604528 5.523010 5.251983 0.000000 7.594597 8.776387 7.655735 8.066622 5.941866 4.703588 5.425028 3.448623 9.397959 8.249294 10.575703 2.176366 3.919879 10.792137 9.604362 7.209207 1.095823 3.439318 9.965014 2.180202 7.715166 9.130031 6.121828 5.117280 5.179376 6.108291 9.410497 9.642185 11.507670 10.522209 2.508403 5.016974 11.621339 11.227949 6.155331 0.000000 6.530487 7.647348 7.246500 5.858067 5.206873 4.722605 5.846059 3.448235 6.948208 6.128445 8.298311 3.919146 2.176818 8.359409 7.358120 5.409818 3.439632 1.095770 7.843445 2.179205 6.091025 7.302345 4.802299 5.321758 5.855684 6.846818 7.164008 6.724158 9.076443 8.686380 5.015700 2.506420 9.368304 8.407270 4.565928 4.346733 0.000000 6.012283 6.923453 5.787638 4.669874 7.310545 7.521413 8.452075 8.167877 4.914423 3.440699 4.201260 9.317232 7.889666 2.738935 2.166791 3.910672 10.111065 8.814521 1.097374 9.885815 3.440409 2.174344 7.640011 6.930809 9.442082 8.509532 5.957582 5.085908 4.894716 4.492111 9.728359 7.141142 2.537119 2.999390 5.004755 11.047125 8.854072 0.000000 7.966931 9.147468 8.371591 7.798687 6.378549 5.443774 6.436289 3.939106 9.032525 7.984803 10.334874 3.443374 3.444023 10.420732 9.278287 7.014479 2.181939 2.181107 9.630617 1.095692 7.511677 8.850770 6.212209 5.983180 6.242277 7.347891 9.161815 8.984125 11.192914 10.545390 4.350206 4.349550 11.360453 10.612987 6.038833 2.513292 2.512871 10.677791 0.000000 5.354794 6.932559 4.849854 4.603035 5.592223 4.927130 6.323065 5.054502 5.898625 3.452230 6.216430 5.804498 4.945923 5.472064 3.950568 2.168870 6.379723 5.611905 3.441769 6.295426 1.095001 2.185724 6.110226 4.227821 7.212719 6.564784 6.697744 6.168896 7.276628 6.289254 6.233430 4.736823 5.937350 5.918414 2.504721 7.162232 5.908552 4.347780 7.027851 0.000000 6.451522 7.782642 5.906299 5.354077 7.283086 6.979527 8.195745 7.352647 6.198890 3.933313 5.953825 8.241282 7.147549 4.726937 3.452938 3.433200 8.870293 7.866441 2.177045 8.700732 2.184694 1.095409 7.754187 6.239475 9.176802 8.294176 7.194059 6.400881 6.869707 6.106213 8.635498 6.681718 4.806966 5.058895 4.344444 9.679122 7.987054 2.502447 9.400984 2.521800 0.000000 C18H19NO2S 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 0 294.26309999999984 AuxInfo=1/0/N:22,21,11,19,14,16,9,15,10,4;20,17,18,12,13,7,8,6,5,2,3,1/E:;(2,3)(4,5)(10,11)/CRV:1.3,2.3,4.3,6.3,8.3,9.3,10.2;1.3,2.3,3.3,4.3,5.3,7.3,10.1,11.1,12.3/rA:41S3O1O1N2CCCC3CC3CC3C3CC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:s1;s1;;s1;s5;s5s6;s6;s4;s4;s9;s8;s8;s11;s10s14;s10;s12;s13;s15;s17s18;s16;s19s21;s5;s6;s7;s7;s9;s9;s11;s11;s12;s13;s14;s14;s16;s17;s18;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4032769 0.1724202 0.1408747 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= 15225 NPrTT= 76763 LenC2= 13312 LenP2D= 41450. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 266 RedAO= T EigKep= 6.27D-04 NBF= 266 NBsUse= 266 1.00D-06 EigRej= -1.00D+00 NBFU= 266 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= 259 259 259 260 260 MxSgAt= 41 MxSgA2= 41. 1 Closed 1 0 1 -1298.43400199202 -1298.59986610567 -0.165864113652 -1297.52439010503 1.075476000638 -1298.52224994253 -0.997859837500 -1298.97923195521 -0.456982012672 -1298.78563211131 0.193599843893 -1298.97106557483 -0.185433463521 -1299.05275721234 -0.081691637511 -1299.11624097426 -0.063483761911 -1299.11827225360 -0.002031279344 -1299.11886514768 -0.000592894085 -1299.11899319906 -0.000128051377 -1299.11901442813 -0.000021229069 -1299.11901905475 -0.000004626617 -1299.11911642365 -0.000097368902 -1299.11911860157 -0.000002177916 -1299.11910213838 0.000016463186 -1299.11912386987 -0.000021731491 -1299.11912468480 -0.000000814926 -1299.11912469680 -0.000000012007 -1299.11912469979 -0.000000002989 -1299.11912469987 -0.000000000080 -1299.11912469988 -0.000000000004 -1299.11912469990 -0.000000000018 -1299.11912470 24 1.293471744681e+03 -6.860010441687e+03 2.358623579386e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 234532 IEndB= 234532 NGot= 402653184 MDV= 402506315 LenX= 402506315 LenY= 402435118 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= 41. Will process 42 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111 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= 402652504 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= 780000000 NMat= 126 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= 126 NMatS0= 126 NMatT0= 0 NMatD0= 126 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 126 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 123 vectors produced by pass 0 Test12= 1.52D-14 1.00D-09 XBig12= 1.23D+03 2.51D+01. AX will form 123 AO Fock derivatives at one time. 123 vectors produced by pass 1 Test12= 1.52D-14 1.00D-09 XBig12= 6.61D+02 4.98D+00. 123 vectors produced by pass 2 Test12= 1.52D-14 1.00D-09 XBig12= 3.22D+00 2.26D-01. 123 vectors produced by pass 3 Test12= 1.52D-14 1.00D-09 XBig12= 9.99D-04 2.60D-03. 90 vectors produced by pass 4 Test12= 1.52D-14 1.00D-09 XBig12= 2.06D-07 2.70D-05. 6 vectors produced by pass 5 Test12= 1.52D-14 1.00D-09 XBig12= 1.72D-11 3.30D-07. 3 vectors produced by pass 6 Test12= 1.52D-14 1.00D-09 XBig12= 3.74D-15 3.86D-09. InvSVY: IOpt=1 It= 1 EMax= 3.55D-14 Solved reduced A of dimension 591 with 126 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 244.75 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 295.616 15.006 260.182 19.803 -2.477 178.457 506.880 54.299 677.062 68.989 12.944 435.691 (Enter /mnt/data/applications/G09/g09/l716.exe) PT6458.900S 2018-03-29T23:09:08.000+02:00 -88.26502 -18.76224 -18.76113 -14.03950 -9.95933 -9.94783 -9.93790 -9.93105 -9.92857 -9.92797 -9.92621 -9.91549 -9.91479 -9.91449 -9.91389 -9.91320 -9.91309 -9.91260 -9.91226 -9.91195 -9.90985 -9.90148 -7.85762 -5.87812 -5.87587 -5.87350 -0.95363 -0.86788 -0.85521 -0.82396 -0.78023 -0.77450 -0.73000 -0.69193 -0.68695 -0.68227 -0.67171 -0.64781 -0.59640 -0.58154 -0.57132 -0.55786 -0.55043 -0.53617 -0.52608 -0.50202 -0.48495 -0.47137 -0.45586 -0.44602 -0.44084 -0.43729 -0.41126 -0.41037 -0.40210 -0.39703 -0.39317 -0.38833 -0.38116 -0.37602 -0.37344 -0.37168 -0.35658 -0.35521 -0.34243 -0.33577 -0.32433 -0.31719 -0.31470 -0.31227 -0.30661 -0.29577 -0.29309 -0.28852 -0.26492 -0.24969 -0.23765 -0.23577 -0.23424 -0.23155 -0.22678 -0.22529 -0.19295 -0.12597 -0.04990 -0.04733 -0.04429 -0.03634 -0.02443 -0.00230 0.01441 0.06255 0.07154 0.07666 0.08437 0.08646 0.08932 0.09954 0.10557 0.10728 0.11345 0.11950 0.12347 0.12826 0.13557 0.13735 0.14230 0.14408 0.15297 0.16147 0.16525 0.16741 0.17454 0.18208 0.19191 0.19494 0.20083 0.20609 0.21092 0.21592 0.21868 0.22466 0.23583 0.23899 0.25356 0.25812 0.26320 0.26528 0.27170 0.27616 0.27768 0.28277 0.28480 0.30058 0.30511 0.30737 0.31006 0.31619 0.32589 0.33185 0.33613 0.34389 0.35093 0.35687 0.36010 0.36307 0.36796 0.37030 0.37827 0.38123 0.38614 0.39072 0.39505 0.39742 0.40031 0.40545 0.41165 0.41463 0.42073 0.42413 0.42909 0.43318 0.43820 0.44569 0.44774 0.46341 0.47717 0.48166 0.49170 0.50646 0.51615 0.52228 0.52815 0.54870 0.55964 0.56937 0.58151 0.59292 0.60676 0.60938 0.61863 0.62387 0.63199 0.63322 0.64640 0.66313 0.66845 0.69530 0.70839 0.71985 0.72986 0.73964 0.75140 0.77577 0.78737 0.80063 0.81027 0.81462 0.84370 0.86681 0.88851 0.90058 0.91006 0.91613 0.92300 0.93184 0.94556 0.95339 0.96750 0.97448 0.99832 1.00482 1.02128 1.03022 1.04199 1.05868 1.08900 1.10036 1.10126 1.11761 1.12802 1.14312 1.15689 1.17334 1.18040 1.18175 1.20861 1.22883 1.26209 1.27738 1.30892 1.32771 1.37860 1.40311 1.41229 1.44764 1.46237 1.48543 1.51894 1.61751 5.11664 5.18008 5.21464 7.36362 22.29155 22.30274 22.48369 22.52048 22.53684 22.54752 22.55993 22.57797 22.60290 22.61793 22.62056 22.66266 22.67246 22.67883 22.68232 22.69936 22.76989 22.78806 31.54281 41.41603 41.45169 191.59469 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 S O O N 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 0.935714 -0.538937 -0.537654 -0.276721 -0.441655 -0.258583 -0.481826 0.460380 -0.501610 0.136514 -0.405621 -0.407167 -0.426525 -0.527675 0.403600 -0.286641 -0.223671 -0.232292 -0.394475 -0.237483 -0.249151 -0.238929 0.297537 0.310046 0.259944 0.280913 0.279794 0.242016 0.210624 0.248776 0.241406 0.254348 0.236933 0.222741 0.254030 0.228760 0.230059 0.234799 0.231100 0.235136 0.231445 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 S O O N C C C C C C C C C C C C C C C C C C 0.935714 -0.538937 -0.537654 -0.276721 -0.144117 0.051463 0.059031 0.460380 0.020200 0.136514 0.053780 -0.165761 -0.172177 -0.068001 0.403600 -0.032611 0.005088 -0.002234 -0.159676 -0.006383 -0.014015 -0.007484 0.00000 -4.85108179e-01 1.33401173e+00 8.99052065e-01 2.95616166e+02 1.50062184e+01 2.60182011e+02 1.98031596e+01 -2.47713209e+00 1.78456843e+02 -10.0381 -5.6735 -0.0006 -0.0003 0.0007 2.2413 10.8184 26.2677 28.3848 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 9.0870 26.1743 28.3038 41.4916 55.3607 74.9977 107.9090 114.6677 130.7199 150.1669 171.7900 188.2839 197.5174 215.3237 258.2072 302.5431 310.7313 344.5035 369.8836 374.9566 404.3020 416.2528 430.0529 456.6374 473.3249 475.0041 490.2148 536.6189 560.6656 571.0316 603.8915 616.0304 626.8857 706.0012 712.2409 720.5720 733.7286 771.2713 774.3945 790.7123 801.3163 847.4368 858.4645 869.5781 877.3286 879.7298 899.0439 906.7916 921.2959 923.6778 942.6765 955.7271 982.2054 987.3851 989.2926 992.7866 999.5039 1000.8775 1028.9080 1032.8656 1068.9014 1071.1021 1078.0829 1082.9429 1085.5953 1115.7733 1117.8994 1164.0710 1170.1797 1173.4418 1178.4899 1187.7904 1193.7686 1208.6927 1211.9891 1226.8948 1235.7130 1267.0670 1272.6569 1317.4587 1329.3324 1350.1246 1369.0447 1374.3622 1378.4508 1383.6221 1432.2410 1434.6030 1442.9312 1446.3817 1450.8482 1468.6447 1472.1239 1489.5706 1565.7738 1588.9326 1605.4930 1614.8176 2957.7368 2972.0642 3002.4316 3035.4152 3046.3504 3065.9559 3071.6800 3103.0860 3116.8283 3119.9968 3124.0074 3136.1699 3138.5138 3147.5537 3154.8811 3164.3654 3170.8098 3180.8578 3211.6694 4.3967 4.3238 4.8862 4.2933 5.1316 5.5769 4.9122 3.5802 5.0691 6.8138 3.0198 10.7151 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