Gaussian 09 GINC-KIMIK2029 CBGUSER 000232717 EM64L-G09RevD.01 19-Dec-2017 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 288.28169999999983 0 1 AuxInfo=1/0/N:16,22,12,13,20,21,10,11,17,18,4,5,6,7,8,14,19,9,15,2,3,1/E:(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,16.3,17.3,18.3,19.3/rA:46SNNCCCCCC3C3C3C3C3C3C3CC3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s2;s2;s3s4;s3s5;s1s2;s3;s9;s9;s10;s11;s12s13;s1;s14;s15;s15;;s17s19;s18s19;s19;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s10;s11;s12;s13;s16;s16;s16;s17;s18;s20;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-8747.inp" -scrdir="/scratch/" chk=000232717.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 000232717 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 32 14 14 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 1 1 1 1 1 31.9720718 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 2 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 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 R48 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 7 7 8 8 9 9 10 10 11 11 12 12 13 13 14 15 15 16 16 16 17 17 18 18 19 19 19 20 21 22 22 22 8 15 4 5 8 6 7 9 6 23 24 7 25 26 27 28 29 30 31 32 10 11 12 33 13 34 14 35 14 36 16 17 18 37 38 39 20 40 21 41 20 21 22 42 43 44 45 46 1.8494 1.7626 1.4995 1.5004 1.4754 1.4974 1.5013 1.444 1.5425 1.1118 1.1128 1.5419 1.1114 1.1118 1.113 1.1117 1.1103 1.1133 1.1069 1.1081 1.4054 1.4135 1.3978 1.0869 1.3906 1.0887 1.4 1.0888 1.4069 1.0888 1.4946 1.3966 1.3964 1.0989 1.0973 1.0993 1.3969 1.0902 1.3972 1.0911 1.4054 1.405 1.4939 1.0878 1.0879 1.0983 1.0981 1.1008 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A82 A83 A84 A85 8 4 4 5 6 6 7 2 2 2 6 6 23 2 2 2 7 7 25 3 3 3 4 4 27 3 3 3 5 5 29 1 1 1 2 2 31 3 3 10 9 9 12 9 9 13 10 10 14 11 11 14 12 12 13 1 1 17 14 14 14 37 37 38 15 15 20 15 15 21 20 20 21 17 17 19 18 18 19 19 19 19 44 44 45 1 2 2 2 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 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 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 22 22 22 15 5 8 8 7 9 9 6 23 24 23 24 24 7 25 26 25 26 26 4 27 28 27 28 28 5 29 30 29 30 30 2 31 32 31 32 32 10 11 11 12 33 33 13 34 34 14 35 35 14 36 36 13 16 16 17 18 18 37 38 39 38 39 39 20 40 40 21 41 41 21 22 22 19 42 42 19 43 43 44 45 46 45 46 46 100.9489 110.2513 111.9597 111.9572 110.0553 115.7251 113.205 109.2453 112.7667 108.3667 109.7231 109.0213 107.6371 109.0387 108.4471 112.7594 109.0547 109.7119 107.7565 108.8559 112.7108 108.6576 109.5088 109.1016 107.9453 109.1091 109.3028 111.8496 109.4285 109.7423 107.3704 102.0121 109.824 108.5639 115.979 112.2416 107.918 123.7887 116.9105 119.167 120.1316 121.0145 118.8531 120.2167 119.7265 120.0447 120.7674 119.2131 120.0188 120.6633 119.6519 119.6838 119.051 121.0288 119.9201 119.9949 118.9458 120.986 111.3104 112.688 111.1314 107.0347 107.3445 107.0474 119.486 120.5939 119.9187 119.4619 120.5529 119.9848 119.6151 120.1951 120.1846 120.2153 119.7898 119.9939 120.2345 119.7521 120.0132 112.387 112.4436 110.5731 106.952 107.0828 107.0909 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 15 15 15 8 8 5 5 5 8 8 8 4 4 4 8 8 8 4 4 4 5 5 5 7 7 7 9 9 9 6 6 6 9 9 9 6 6 7 7 2 2 2 23 23 23 24 24 24 2 2 2 25 25 25 26 26 26 3 3 11 11 3 3 10 10 9 9 33 33 9 9 34 34 10 10 35 35 11 11 36 36 12 12 12 13 13 13 1 1 18 18 1 1 17 17 15 15 40 40 15 15 41 41 21 21 22 22 20 20 22 22 20 20 20 21 21 21 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 15 15 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 19 19 19 19 19 19 19 8 8 8 15 15 4 4 4 4 4 4 5 5 5 5 5 5 8 8 8 8 8 8 6 6 6 6 6 6 7 7 7 7 7 7 9 9 9 9 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 16 16 16 16 16 16 17 17 17 17 18 18 18 18 20 20 20 20 21 21 21 21 20 20 20 20 21 21 21 21 22 22 22 22 22 22 2 31 32 17 18 6 23 24 6 23 24 7 25 26 7 25 26 1 31 32 1 31 32 4 27 28 4 27 28 5 29 30 5 29 30 10 11 10 11 3 27 28 3 27 28 3 27 28 3 29 30 3 29 30 3 29 30 12 33 12 33 13 34 13 34 14 35 14 35 14 36 14 36 13 16 13 16 12 16 12 16 37 38 39 37 38 39 20 40 20 40 21 41 21 41 19 42 19 42 19 43 19 43 17 42 17 42 18 43 18 43 44 45 46 44 45 46 -163.6819 -40.125 77.6533 80.6769 -102.4053 60.0868 -62.2011 178.7495 -174.5689 63.1433 -55.9061 -59.8583 -178.4901 62.2626 174.7959 56.1641 -63.0832 90.6571 -28.6426 -153.3241 -144.9434 95.7569 -28.9246 60.674 -61.027 179.3789 -169.4227 68.8763 -50.7178 -60.7241 179.6494 60.8821 168.0333 48.4069 -70.3605 -10.6497 165.0992 117.7184 -66.5327 -59.7986 63.8308 -178.2246 64.2982 -172.0723 -54.1278 -178.0528 -54.4234 63.5212 59.5263 179.0749 -63.3489 177.7772 -62.6741 54.9021 -64.4163 55.1324 172.7086 175.1159 -5.2217 -0.5428 179.1196 -175.8404 2.8985 0.114 178.8528 0.6474 -179.6613 -179.0222 0.6691 0.2184 179.8442 -178.5164 1.1093 -0.3119 179.8146 179.9993 0.1257 -0.1218 179.7532 -179.7474 0.1276 -122.4511 -2.1922 117.9559 57.6764 177.9353 -61.9165 177.2135 -2.3642 0.3597 -179.2181 -177.033 2.7201 -0.1467 179.6064 -0.2621 -179.9051 179.3186 -0.3245 -0.164 179.7124 -179.9185 -0.0421 -0.0432 179.5992 -179.2196 0.4227 0.2578 -179.6183 179.4344 -0.4418 -150.1442 -29.3924 90.2557 30.6841 151.4359 -88.916 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 260 276 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 46 46 46 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= 17020 NPrTT= 84788 LenC2= 12980 LenP2D= 39845. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 276 RedAO= T EigKep= 6.31D-04 NBF= 276 NBsUse= 276 1.00D-06 EigRej= -1.00D+00 NBFU= 276 Using GEDIIS/GDIIS optimizer. local minimum Step number 44 out of a maximum of 260 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00008 0.00113 0.00252 0.00358 0.00462 0.00489 0.00598 0.00680 0.01017 0.01134 0.01332 0.01548 0.01570 0.01861 0.01950 0.01982 0.02045 0.02059 0.02071 0.02077 0.02093 0.02098 0.02111 0.02122 0.02133 0.02154 0.02161 0.02196 0.02507 0.02619 0.03894 0.04650 0.04745 0.05036 0.05372 0.05601 0.05949 0.06070 0.06255 0.07166 0.07179 0.07193 0.07276 0.08208 0.08416 0.08903 0.09050 0.09084 0.09516 0.09615 0.10189 0.12756 0.13804 0.13984 0.15050 0.15511 0.15693 0.15850 0.15986 0.15991 0.15999 0.16003 0.16011 0.16030 0.16045 0.16051 0.16075 0.16158 0.16325 0.16684 0.18760 0.20188 0.21962 0.22060 0.22174 0.22567 0.22875 0.23087 0.23355 0.23861 0.25028 0.25047 0.25886 0.27018 0.27177 0.28620 0.29624 0.30372 0.31227 0.32182 0.32300 0.32378 0.32427 0.32444 0.32502 0.32633 0.32789 0.32858 0.33008 0.33072 0.33139 0.33488 0.33623 0.33760 0.33829 0.33889 0.33959 0.34103 0.34516 0.34771 0.34890 0.34954 0.35011 0.35084 0.35126 0.35425 0.36313 0.38215 0.39957 0.41560 0.41873 0.41942 0.42947 0.44410 0.44762 0.45276 0.45784 0.46258 0.46423 0.47380 0.49843 0.56005 RFO step: Lambda=-1.56762998D-08. 1 2 3 0.00283170 0.00001420 0.00000000 0.00001365 0.00000013 0.00000013 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 R48 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 A82 A83 A84 A85 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 3.89378 3.47356 2.79238 2.79401 2.66400 2.79449 2.80671 2.68993 2.93026 2.09347 2.08652 2.92441 2.08666 2.09319 2.10585 2.08632 2.08088 2.10532 2.07929 2.07876 2.69243 2.69881 2.66975 2.06714 2.65789 2.06966 2.67330 2.07384 2.68468 2.07453 2.87118 2.67810 2.67782 2.09228 2.08623 2.09128 2.67012 2.07027 2.67008 2.06994 2.68217 2.68232 2.87085 2.07339 2.07341 2.08703 2.08690 2.09317 1.70225 1.95491 2.09247 2.09338 1.96991 2.07902 2.08055 1.96954 1.88664 1.90461 1.89169 1.91487 1.89495 1.95383 1.90356 1.88920 1.91913 1.89965 1.89746 1.92029 1.95234 1.90116 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-0.00009 -0.00003 -0.00002 -0.00007 -0.00002 -0.00015 0.00002 -0.00018 -0.00016 0.00002 -0.00018 0.00007 0.00008 0.00007 0.00023 0.00025 0.00024 -0.00002 -0.00004 -0.00002 -0.00020 -0.00021 -0.00020 -0.00034 -0.00028 -0.00016 -0.00009 -0.00004 -0.00002 -0.00001 -0.00005 -0.00003 -0.00001 -0.00003 -0.00001 0.00000 0.00000 0.00000 -0.00003 0.00004 0.00004 0.00001 -0.00002 -0.00002 -0.00005 0.00003 -0.00009 -0.00003 -0.00016 -0.00005 0.00010 0.00002 0.00017 -0.00006 -0.00009 0.00006 0.00004 0.00009 0.00011 -0.00006 -0.00004 0.00016 0.00075 0.00019 0.00078 -0.00018 -0.00076 -0.00020 -0.00079 -0.01154 -0.01134 -0.01157 -0.01092 -0.01073 -0.01095 0.00003 0.00008 -0.00008 -0.00002 0.00002 0.00008 0.00013 0.00019 -0.00002 0.00005 -0.00007 -0.00001 -0.00008 -0.00002 -0.00015 -0.00009 0.00006 0.00000 0.00006 0.00000 -0.00001 -0.00007 -0.00001 -0.00007 0.00370 0.00371 0.00379 0.00370 0.00371 0.00379 3.89408 3.47359 2.79242 2.79401 2.66396 2.79448 2.80670 2.68992 2.93025 2.09346 2.08653 2.92441 2.08668 2.09318 2.10584 2.08634 2.08089 2.10533 2.07930 2.07876 2.69240 2.69883 2.66977 2.06714 2.65786 2.06966 2.67326 2.07384 2.68471 2.07453 2.87117 2.67811 2.67775 2.09220 2.08620 2.09136 2.67015 2.07026 2.67008 2.06993 2.68216 2.68230 2.87084 2.07338 2.07341 2.08705 2.08687 2.09317 1.70204 1.95489 2.09248 2.09338 1.96995 2.07906 2.08057 1.96951 1.88664 1.90462 1.89172 1.91488 1.89495 1.95385 1.90357 1.88921 1.91916 1.89964 1.89740 1.92026 1.95239 1.90112 1.91436 1.88257 1.89155 1.92628 1.91822 1.92893 1.90168 1.90831 1.87962 2.01430 1.77717 1.78737 1.96339 1.96038 1.94707 2.13053 2.10613 2.04589 2.11082 2.10232 2.06974 2.11346 2.09588 2.07334 2.12805 2.07314 2.08187 2.12656 2.07433 2.08219 2.04149 2.12612 2.11556 2.10202 2.10320 2.07795 1.94687 1.94268 1.94748 1.87659 1.86784 1.87856 2.09949 2.08261 2.10103 2.09923 2.08218 2.10175 2.05987 2.11181 2.11125 2.11474 2.08411 2.08433 2.11508 2.08372 2.08438 1.94712 1.94741 1.93727 1.88593 1.87113 1.87138 -3.05299 -0.92100 1.09480 1.53063 -1.60616 0.92578 -1.16603 3.05935 -1.66722 2.52415 0.46634 -0.93057 -3.05840 1.16317 1.66212 -0.46571 -2.52732 1.26096 -0.76795 -2.98217 -1.28871 2.96556 0.75134 0.96082 -1.17155 3.02102 -2.75204 1.39877 -0.69184 -0.97715 -3.07502 1.13594 2.73625 0.63838 -1.43384 -0.10044 3.00157 2.43372 -0.74746 -0.92798 1.22677 -2.99961 1.16091 -2.96753 -0.91072 -3.05577 -0.90103 1.15578 0.94668 3.05446 -1.17865 3.06554 -1.10986 0.94022 -1.14096 0.96682 3.01690 3.09240 -0.07583 -0.01090 3.10405 -3.10452 0.00250 -0.00066 3.10637 0.01541 3.14001 -3.10003 0.02457 0.00834 3.13413 -3.09913 0.02666 -0.00755 3.12927 -3.13207 0.00475 -0.00422 -3.14107 -3.12994 0.01640 -2.01753 0.07851 2.17747 1.11908 -3.06806 -0.96910 -3.13688 0.01575 -0.00003 -3.13059 3.13795 -0.01149 0.00111 3.13485 -0.00269 -3.13985 3.12775 -0.00941 0.00050 3.14010 -3.13316 0.00645 0.00420 3.14136 -3.11320 0.02396 -0.00311 3.14047 3.11430 -0.02530 -2.62558 -0.51416 1.57198 0.54092 2.65233 -1.54471 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000020 0.000004 0.022559 0.002832 0.002500 0.001667 0.010000 0.006667 YES YES NO YES -2.039777e-07 Optimization completed on the basis of negligible forces. -- 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 R48 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 7 7 8 8 9 9 10 10 11 11 12 12 13 13 14 15 15 16 16 16 17 17 18 18 19 19 19 20 21 22 22 22 8 15 4 5 8 6 7 9 6 23 24 7 25 26 27 28 29 30 31 32 10 11 12 33 13 34 14 35 14 36 16 17 18 37 38 39 20 40 21 41 20 21 22 42 43 44 45 46 2.0605 1.8381 1.4777 1.4785 1.4097 1.4788 1.4852 1.4235 1.5506 1.1078 1.1041 1.5475 1.1042 1.1077 1.1144 1.104 1.1012 1.1141 1.1003 1.1 1.4248 1.4282 1.4128 1.0939 1.4065 1.0952 1.4146 1.0974 1.4207 1.0978 1.5194 1.4172 1.417 1.1072 1.104 1.1067 1.413 1.0955 1.4129 1.0954 1.4193 1.4194 1.5192 1.0972 1.0972 1.1044 1.1043 1.1077 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A82 A83 A84 A85 8 4 4 5 6 6 7 2 2 2 6 6 23 2 2 2 7 7 25 3 3 3 4 4 27 3 3 3 5 5 29 1 1 1 2 2 31 3 3 10 9 9 12 9 9 13 10 10 14 11 11 14 12 12 13 1 1 17 14 14 14 37 37 38 15 15 20 15 15 21 20 20 21 17 17 19 18 18 19 19 19 19 44 44 45 1 2 2 2 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 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 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 22 22 22 15 5 8 8 7 9 9 6 23 24 23 24 24 7 25 26 25 26 26 4 27 28 27 28 28 5 29 30 29 30 30 2 31 32 31 32 32 10 11 11 12 33 33 13 34 34 14 35 35 14 36 36 13 16 16 17 18 18 37 38 39 38 39 39 20 40 40 21 41 41 21 22 22 19 42 42 19 43 43 44 45 46 45 46 46 97.5319 112.0079 119.8896 119.9416 112.8674 119.1191 119.2065 112.8463 108.0966 109.1262 108.3857 109.7142 108.5727 111.9465 109.066 108.2433 109.9582 108.8417 108.7164 110.0246 111.861 108.9283 109.6856 107.8613 108.3776 110.3706 109.9058 110.5168 108.9564 109.3376 107.6966 115.4147 101.8331 102.4084 112.4878 112.3208 111.5546 122.0695 120.673 117.2205 120.9412 120.4544 118.5874 121.0924 120.0851 118.7934 121.9286 118.782 119.2824 121.843 118.851 119.2999 116.9686 121.8152 121.2155 120.4446 120.5009 119.0539 111.5445 111.3097 111.5816 107.5121 107.0197 107.6427 120.2942 119.3249 120.3779 120.2793 119.2986 120.4205 118.0194 120.9956 120.9702 121.1675 119.4086 119.4234 121.1853 119.3879 119.4267 111.5617 111.5754 110.9983 108.0574 107.2115 107.2195 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 15 15 15 8 8 5 5 5 8 8 8 4 4 4 8 8 8 4 4 4 5 5 5 7 7 7 9 9 9 6 6 6 9 9 9 6 6 7 7 2 2 2 23 23 23 24 24 24 2 2 2 25 25 25 26 26 26 3 3 11 11 3 3 10 10 9 9 33 33 9 9 34 34 10 10 35 35 11 11 36 36 12 12 12 13 13 13 1 1 18 18 1 1 17 17 15 15 40 40 15 15 41 41 21 21 22 22 20 20 22 22 20 20 20 21 21 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 15 15 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 19 19 19 19 19 19 8 8 8 15 15 4 4 4 4 4 4 5 5 5 5 5 5 8 8 8 8 8 8 6 6 6 6 6 6 7 7 7 7 7 7 9 9 9 9 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 16 16 16 16 16 16 17 17 17 17 18 18 18 18 20 20 20 20 21 21 21 21 20 20 20 20 21 21 21 21 22 22 22 22 22 2 31 32 17 18 6 23 24 6 23 24 7 25 26 7 25 26 1 31 32 1 31 32 4 27 28 4 27 28 5 29 30 5 29 30 10 11 10 11 3 27 28 3 27 28 3 27 28 3 29 30 3 29 30 3 29 30 12 33 12 33 13 34 13 34 14 35 14 35 14 36 14 36 13 16 13 16 12 16 12 16 37 38 39 37 38 39 20 40 20 40 21 41 21 41 19 42 19 42 19 43 19 43 17 42 17 42 18 43 18 43 44 45 46 44 45 -174.9214 -52.7663 62.7291 87.8209 -91.9095 53.0412 -66.8103 175.286 -95.5266 144.622 26.7183 -53.3158 -175.2283 66.6466 95.2337 -26.6788 -144.804 72.2563 -44.0015 -170.8558 -73.8289 169.9133 43.059 55.0473 -67.1297 173.0877 -157.6936 80.1294 -39.6532 -55.9853 -176.1836 65.0856 156.787 36.5887 -82.1421 -5.7349 171.993 139.4508 -42.8213 -53.1669 70.2898 -171.8644 66.5179 -170.0254 -52.1796 -175.0811 -51.6243 66.2215 54.2405 175.0077 -67.5302 175.6402 -63.5926 53.8696 -65.3712 55.396 172.8581 177.1795 -4.3396 -0.623 177.858 -177.8734 0.1375 -0.0385 177.9724 0.8864 179.9144 -177.6224 1.4056 0.4725 179.5659 -177.5636 1.5297 -0.4416 179.2508 -179.4649 0.2275 -0.2317 -179.9261 -179.3211 0.9845 -114.9352 5.148 125.4228 64.7443 -175.1725 -54.8977 -179.7316 0.8977 0.0027 -179.368 179.7904 -0.6629 0.0563 179.6029 -0.1532 -179.9028 179.2109 -0.5387 0.0333 179.9161 -179.5082 0.3746 0.2374 179.9869 -178.3768 1.3727 -0.1776 179.9396 178.4369 -1.4458 -150.6466 -29.6718 89.8504 30.7802 151.7551 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 288.28169999999983 AuxInfo=1/0/N:16,22,12,13,20,21,10,11,17,18,4,5,6,7,8,14,19,9,15,2,3,1/E:(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,16.3,17.3,18.3,19.3/rA:46SNNCCCCCC3C3C3C3C3C3C3CC3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s2;s2;s3s4;s3s5;s1s2;s3;s9;s9;s10;s11;s12s13;s1;s14;s15;s15;;s17s19;s18s19;s19;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s10;s11;s12;s13;s16;s16;s16;s17;s18;s20;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.594803 0.000000 5.351332 2.889235 0.000000 3.335470 1.499464 2.472735 0.000000 3.897822 1.500441 2.479248 2.461146 0.000000 4.498650 2.480409 1.497388 1.542497 2.905986 0.000000 4.928246 2.477498 1.501265 2.899454 1.541860 2.457182 0.000000 1.849437 1.475404 4.282902 2.465729 2.466505 3.809524 3.807586 0.000000 6.676340 4.288720 1.444049 3.799365 3.781265 2.490895 2.459160 5.711783 0.000000 7.197869 5.085093 2.513469 4.411332 4.881710 2.890652 3.564204 6.531977 1.405356 0.000000 7.723435 5.201927 2.435362 4.871630 4.341133 3.764064 3.043824 6.545384 1.413519 2.430910 0.000000 8.585940 6.457734 3.776441 5.788281 6.137937 4.276324 4.736414 7.908802 2.429178 1.397757 2.796039 0.000000 9.022264 6.543408 3.720817 6.140443 5.712637 4.902547 4.352971 7.913554 2.431097 2.798387 1.390581 2.419155 0.000000 9.419895 7.096930 4.259679 6.541775 6.500527 5.123496 5.068798 8.529621 2.819486 2.432279 2.430734 1.400041 1.406872 0.000000 1.762609 4.009628 6.812111 4.584376 5.212858 5.949882 6.444742 2.786665 8.195201 8.767543 9.187778 10.164463 10.521071 10.977028 0.000000 10.892135 8.589005 5.753455 8.018329 7.968790 6.584263 6.522364 10.023757 4.314034 3.805929 3.794233 2.520147 2.512111 1.494590 12.460168 0.000000 2.741962 4.611374 7.188786 4.777915 5.881620 6.202688 7.085322 3.457742 8.559096 9.075587 9.579185 10.460279 10.892886 11.306564 1.396556 12.777395 0.000000 2.727514 4.974193 7.854911 5.787730 5.984202 7.121677 7.281181 3.677797 9.242056 9.875775 10.162651 11.267251 11.511266 12.030556 1.396434 13.515264 2.430727 0.000000 4.553038 6.635952 9.379562 7.062012 7.718849 8.519002 9.069127 5.272957 10.789233 11.393102 11.722167 12.786995 13.073858 13.579751 2.791524 15.064511 2.429446 2.429656 0.000000 4.038512 5.934588 8.511297 6.102015 7.125070 7.552668 8.398434 4.684692 9.892541 10.431781 10.873514 11.811211 12.196291 12.640488 2.412875 14.110019 1.396854 2.803100 1.405390 0.000000 4.028787 6.221880 9.081972 6.921870 7.211882 8.324303 8.565794 4.851011 10.489945 11.135286 11.392242 12.531838 12.752872 13.292800 2.412788 14.782249 2.802704 1.397219 1.404998 2.429134 0.000000 6.046515 8.089848 10.802467 8.470935 9.132640 9.944943 10.512487 6.706594 12.216106 12.828488 13.125414 14.218417 14.480029 15.003136 4.285367 16.485958 3.797234 3.797365 1.493889 2.513702 2.513233 0.000000 3.998105 2.185149 2.754073 1.111834 2.772099 2.184722 3.344513 2.795277 4.043782 4.797401 4.916488 6.098817 6.189586 6.710236 4.938216 8.165203 4.925077 6.145954 7.149976 6.131713 7.150405 8.479284 0.000000 2.952803 2.130293 3.435439 1.112764 3.418151 2.176322 3.891942 2.671402 4.641445 5.003100 5.824303 6.370528 7.026884 7.275135 4.084674 8.720887 4.116308 5.394844 6.502467 5.452083 6.471816 7.899194 1.795587 0.000000 3.967780 2.131163 3.440275 3.417320 1.111392 3.895551 2.175181 2.674995 4.612053 5.702832 5.045619 6.907685 6.370599 7.206968 5.227703 8.638050 6.104343 5.755598 7.686087 7.287264 6.999985 9.085690 3.787439 4.243635 0.000000 4.506819 2.185860 2.761405 2.772705 1.111753 3.352073 2.183958 2.795482 4.026800 5.261191 4.356406 6.453631 5.738023 6.668533 5.561894 8.114508 6.064346 6.342329 7.838835 7.210889 7.448495 9.180754 2.620782 3.787814 1.795782 0.000000 4.368453 2.755935 2.183504 2.182797 3.339446 1.112963 2.757361 4.090967 2.882025 2.925250 4.246991 4.286795 5.268806 5.299580 5.966698 6.713567 6.347213 7.087154 8.640840 7.733510 8.351484 10.098332 3.100350 2.471259 4.134570 4.051908 0.000000 5.257066 3.441340 2.131429 2.176545 3.900463 1.111657 3.416896 4.629287 2.686291 2.760731 3.945350 4.024961 4.908461 4.954530 6.573142 6.341698 6.615888 7.833452 9.002917 7.916983 8.959550 10.379739 2.472973 2.524453 4.941153 4.156572 1.799131 0.000000 5.885537 3.441112 2.142114 3.900081 2.179238 3.420154 1.110331 4.631499 2.636939 3.888592 2.666784 4.831284 3.912873 4.854845 7.338336 6.228057 8.008291 8.084516 9.893437 9.279974 9.347692 11.311178 4.159301 4.941792 2.522157 2.483019 3.770918 4.253703 0.000000 4.831657 2.751720 2.176555 3.326679 2.185528 2.744503 1.113329 4.090368 2.842650 3.611492 3.581806 4.757539 4.726853 5.234986 6.486020 6.641291 7.254111 7.258552 9.212898 8.602698 8.607571 10.688113 4.039887 4.124249 2.477428 3.102681 2.575549 3.760120 1.791770 0.000000 2.456482 2.198399 4.653123 2.617391 3.092196 4.126320 4.439619 1.106946 6.091633 6.928415 6.886328 8.294003 8.253895 8.893606 2.806219 10.382289 3.044276 3.814446 4.907516 4.164161 4.758065 6.262668 2.540062 2.716924 3.475076 3.055397 4.607012 4.745195 5.219859 4.904444 0.000000 2.439921 2.154623 4.805335 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5.6319 6.0364 13.0728 -2.9317 -10.1411 -4.0600 5.6319 6.0364 -50.3553 -6.4643 -31.1676 50.7614 14.3007 -26.1740 -16.4237 -0.2962 -7.2374 -17.8538 -17384.0217 -767.0068 -657.4185 -95.8917 194.0791 -14.2768 -78.4166 195.1152 -62.3098 -3341.4090 -3383.4407 -243.8162 63.1842 54.9914 0.6076 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 288.28169999999983 AuxInfo=1/0/N:16,22,12,13,20,21,10,11,17,18,4,5,6,7,8,14,19,9,15,2,3,1/E:(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,16.3,17.3,18.3,19.3/rA:46SNNCCCCCC3C3C3C3C3C3C3CC3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s2;s2;s3s4;s3s5;s1s2;s3;s9;s9;s10;s11;s12s13;s1;s14;s15;s15;;s17s19;s18s19;s19;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s10;s11;s12;s13;s16;s16;s16;s17;s18;s20;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.954020 0.000000 4.204517 2.904642 0.000000 3.582589 1.477661 2.482260 0.000000 3.601377 1.478528 2.490173 2.450906 0.000000 3.658673 2.523324 1.478782 1.550625 2.915869 0.000000 3.654897 2.508222 1.485249 2.898802 1.547530 2.469772 0.000000 2.060500 1.409729 3.971418 2.499393 2.500804 3.407777 3.390127 0.000000 5.271421 4.326851 1.423452 3.784752 3.788401 2.502337 2.509073 5.340399 0.000000 5.773119 5.213769 2.491952 4.388631 4.973520 2.903470 3.735541 6.103172 1.424774 0.000000 6.269302 5.214265 2.477893 4.905637 4.316794 3.816646 3.021449 6.277454 1.428151 2.435383 0.000000 7.059230 6.593469 3.780649 5.779702 6.233813 4.312640 4.912287 7.491777 2.468961 1.412769 2.805057 0.000000 7.457956 6.588834 3.767607 6.175711 5.722121 4.965503 4.390905 7.626479 2.468299 2.806905 1.406496 2.417104 0.000000 7.841260 7.220462 4.316400 6.582585 6.585980 5.204817 5.215156 8.196196 2.893621 2.472060 2.470827 1.414648 1.420673 0.000000 1.838129 4.244028 6.004311 4.973121 5.062152 5.331151 5.394414 2.935520 7.104500 7.550006 8.099979 8.827066 9.288442 9.651517 0.000000 9.266371 8.739799 5.835687 8.080380 8.080577 6.689905 6.697047 9.704305 4.412961 3.870208 3.863225 2.564353 2.562055 1.519365 11.056422 0.000000 2.833206 4.945950 6.758024 5.391404 6.018307 5.821181 6.391654 3.669295 7.849791 8.113801 8.982885 9.397115 10.142420 10.365423 1.417191 11.756296 0.000000 2.833860 5.044959 6.888161 6.027355 5.617762 6.430968 6.025165 3.718069 7.982721 8.564282 8.817801 9.806185 10.015839 10.502212 1.417040 11.891485 2.442733 0.000000 4.700564 6.773848 8.837553 7.527982 7.664968 8.078875 8.188602 5.370836 9.962575 10.360026 10.955708 11.624340 12.144016 12.487619 2.862441 13.870292 2.467155 2.467420 0.000000 4.151881 6.179586 8.148637 6.694105 7.247598 7.215082 7.716738 4.838931 9.255974 9.521806 10.369182 10.795194 11.534657 11.765105 2.454613 13.146040 1.412965 2.818170 1.419345 0.000000 4.152172 6.259204 8.256540 7.214563 6.920194 7.713730 7.417269 4.876275 9.368494 9.906890 10.226994 11.151548 11.423805 11.885132 2.454280 13.266353 2.817765 1.412944 1.419422 2.433545 0.000000 6.219474 8.216095 10.350746 8.968596 9.118728 9.568023 9.691373 6.810164 11.480519 11.859266 12.472864 13.116257 13.659011 13.993415 4.381362 15.365674 3.861015 3.860990 1.519187 2.557985 2.557732 0.000000 4.646439 2.104208 2.768100 1.107815 2.737818 2.171480 3.318278 3.327670 3.952324 4.622103 4.921906 5.929745 6.164186 6.631142 5.996867 8.099275 6.396155 6.990873 8.470057 7.651735 8.153968 9.879590 0.000000 3.608883 2.114654 3.433761 1.104141 3.398003 2.186012 3.887147 2.601114 4.642357 5.004067 5.868826 6.389055 7.078943 7.339404 4.713060 8.808098 4.845697 5.895646 7.066242 6.095011 6.956221 8.453273 1.795987 0.000000 3.639088 2.114697 3.443605 3.397342 1.104214 3.906131 2.186477 2.601766 4.647682 5.869778 5.011323 7.085248 6.390760 7.345055 4.871388 8.808882 5.979584 5.151662 7.313201 7.098524 6.419711 8.723236 3.741819 4.212716 0.000000 4.662085 2.106741 2.772795 2.738735 1.107667 3.327405 2.174616 3.330858 3.952629 5.200719 4.303959 6.388510 5.685087 6.630933 6.075444 8.095681 6.956863 6.626722 8.599295 8.162931 7.884961 10.024146 2.558677 3.743454 1.797544 0.000000 2.953972 2.870561 2.157738 2.193267 3.397440 1.114369 2.819155 3.308016 2.977354 3.127324 4.321886 4.497427 5.384937 5.495671 4.615304 6.937603 5.070692 5.777344 7.370996 6.480934 7.045450 8.861307 3.091336 2.471869 4.204312 4.071144 0.000000 4.615617 3.443520 2.113025 2.161822 3.876404 1.104032 3.410110 4.356080 2.652578 2.621939 4.007072 3.936928 4.960480 4.970173 6.209707 6.381812 6.529616 7.390621 8.880489 7.907036 8.629176 10.343022 2.422032 2.533602 4.920805 4.081787 1.799021 0.000000 4.588625 3.442640 2.128895 3.881994 2.171296 3.416451 1.101156 4.336346 2.660201 4.028394 2.601620 4.982125 3.921362 4.977581 6.281911 6.382095 7.367568 6.759109 9.031559 8.661312 8.152088 10.518722 4.109603 4.920163 2.531509 2.462630 3.821939 4.225390 0.000000 2.916502 2.824871 2.146400 3.340714 2.185827 2.784200 1.114087 3.255388 2.980680 3.971603 3.577816 5.126520 4.820640 5.514541 4.667421 6.955686 5.743425 5.255843 7.477871 7.056736 6.667369 8.983292 4.029409 4.138985 2.480951 3.092383 2.675697 3.799669 1.788733 0.000000 2.527088 2.093945 4.667311 2.718509 3.440527 3.801991 4.335451 1.100313 6.025701 6.627523 7.082954 8.035792 8.406428 8.864149 2.914050 10.367308 3.214101 3.863870 5.018351 4.306195 4.809328 6.392199 3.509400 2.362308 3.635154 4.120334 3.658679 4.576704 5.331318 4.224907 0.000000 2.535711 2.091729 4.661630 3.438670 2.711724 4.348777 3.777104 1.100033 6.017595 6.916976 6.782948 8.273132 8.154660 8.855327 3.020148 10.356468 3.951624 3.371115 5.170212 4.925905 4.475971 6.549535 4.118094 3.637372 2.352830 3.508530 4.277651 5.343650 4.545128 3.609372 1.819373 0.000000 5.390394 5.050325 2.748820 4.064573 5.122776 2.565226 4.044895 5.806820 2.192364 1.093885 3.438806 2.161354 3.899906 3.445909 7.073495 4.724950 7.473224 8.202875 9.806282 8.866522 9.487189 11.280075 4.424906 4.460516 6.050328 5.449772 2.584975 2.105077 4.586506 4.155256 6.177270 6.725866 0.000000 6.327551 5.042495 2.717443 4.994093 3.907464 4.181774 2.788683 6.133192 2.192551 3.437183 1.095219 3.899443 2.159081 3.448736 8.112799 4.720636 9.098524 8.698330 10.927406 10.449527 10.104352 12.432223 4.937541 6.044280 4.462345 3.775475 4.760793 4.549827 2.041396 3.484314 7.022544 6.482812 4.361985 0.000000 7.614890 7.344490 4.655511 6.416607 7.135429 4.931797 5.845729 8.167837 3.452253 2.166390 3.902357 1.097429 3.417739 2.173535 9.311040 2.772576 9.757577 10.358949 12.036782 11.132597 11.661043 13.500760 6.601507 6.884312 8.008812 7.328087 4.995218 4.409529 6.007672 5.975209 8.615372 9.014297 2.464693 4.996835 0.000000 8.276608 7.338980 4.637962 7.046554 6.322916 5.932301 5.052431 8.392709 3.452670 3.904569 2.161826 3.417203 1.097795 2.179439 10.092525 2.766630 11.022272 10.722730 12.933341 12.399223 12.134619 14.443051 6.972365 8.002844 6.886567 6.202185 6.381663 5.979047 4.382864 5.508329 9.231053 8.823847 4.997677 2.463867 4.333482 0.000000 9.496744 9.200026 6.328323 8.676593 8.454565 7.264551 7.001560 10.084136 4.924439 4.495786 4.247838 3.269182 2.925151 2.183996 11.257402 1.107188 12.030329 11.999802 14.040565 13.396418 13.368775 15.522382 8.779384 9.430927 9.078077 8.546414 7.410867 7.086228 6.599143 7.142598 10.810686 10.667704 5.361350 5.005288 3.492085 2.897978 0.000000 9.603602 9.203826 6.327294 8.416322 8.694985 6.977966 7.320372 10.125255 4.926279 4.084441 4.648003 2.673850 3.476092 2.178620 11.354510 1.103985 11.944160 12.270619 14.126731 13.323950 13.615967 15.604867 8.465900 9.036207 9.479287 8.751243 7.152552 6.542538 7.139326 7.524917 10.703166 10.856106 4.741919 5.599003 2.422310 3.833487 1.783327 0.000000 10.009353 9.203511 6.319077 8.535323 8.475226 7.242563 7.180088 10.266898 4.929035 4.545445 4.204394 3.328466 2.861330 2.184056 11.826096 1.106658 12.544894 12.650438 14.666664 13.946452 14.040910 16.173699 8.418440 9.309053 9.214836 8.351009 7.627507 6.893486 6.776218 7.574239 10.938694 10.893804 5.444610 4.924151 3.593133 2.771089 1.779841 1.784388 0.000000 2.953079 4.802742 6.419253 4.945020 6.000064 5.311987 6.295481 3.711268 7.464217 7.583893 8.698172 8.860790 9.816405 9.925483 2.174727 11.301221 1.095540 3.434038 3.458621 2.182267 3.913264 4.738817 5.941841 4.257007 6.160558 6.883090 4.547795 5.878133 7.336885 5.726913 3.111948 4.268966 6.842158 8.918792 9.141698 10.756884 11.648648 11.412149 12.087998 0.000000 2.953698 4.979845 6.659275 6.109070 5.263504 6.439411 5.616216 3.793942 7.709910 8.417275 8.392456 9.615683 9.582740 10.177665 2.174162 11.549918 3.433733 1.095366 3.458978 3.913520 2.182559 4.738928 7.029068 6.174053 4.644435 6.275847 5.855259 7.470845 6.209522 4.824061 4.222186 3.264530 8.192586 8.178560 10.249542 10.205100 11.593237 12.011725 12.281802 4.335946 0.000000 5.006375 6.882298 8.829025 7.232487 8.056496 7.771724 8.532019 5.602856 9.918052 10.076624 11.101877 11.339166 12.243824 12.388208 3.443972 13.752245 2.173200 3.915331 2.179093 1.097193 3.430725 2.762648 8.154891 6.502291 7.994322 8.926695 7.038799 8.351909 9.520057 7.914381 4.918925 5.792011 9.336003 11.242917 11.597525 13.150971 14.048280 13.859580 14.559826 2.505779 5.010670 0.000000 5.006800 7.009051 9.005965 8.075795 7.524964 8.583636 8.044024 5.659879 10.104754 10.718598 10.863971 11.938741 12.057012 12.591085 3.443549 13.957036 3.914935 2.172965 2.179205 3.430743 1.097202 2.762272 8.980940 7.894800 6.894267 8.468699 7.947825 9.542392 8.680602 7.287158 5.689714 5.098440 10.367601 10.665019 12.489918 12.703007 14.001462 14.357234 14.721027 5.010422 2.506027 4.341851 0.000000 6.712306 8.548304 10.797437 9.437047 9.354860 10.112595 10.016909 7.144286 11.964850 12.452124 12.878266 13.723106 14.097401 14.527144 4.902922 15.916644 4.617497 4.120271 2.181935 3.430449 2.727609 1.104407 10.303666 8.996754 8.846236 10.227460 9.468622 10.946138 10.777836 9.335259 6.802281 6.720394 11.940967 12.748348 14.173926 14.827620 16.048498 16.219454 16.695041 5.570052 4.828174 3.755344 2.525770 0.000000 6.712368 8.510895 10.738814 9.155557 9.539774 9.840504 10.183780 7.130782 11.900786 12.228682 12.962011 13.510535 14.163093 14.453743 4.903223 15.840948 4.117924 4.620104 2.182055 2.723800 3.433772 1.104341 10.022412 8.530436 9.224119 10.392054 9.168082 10.539765 11.067693 9.543759 6.556323 6.953844 11.584290 12.952514 13.855890 14.987227 16.062427 16.037582 16.635369 4.824585 5.573460 2.518420 3.760497 1.787565 0.000000 6.680674 8.933861 10.869645 9.640312 9.795383 10.099191 10.229561 7.535659 11.917305 12.218911 12.908889 13.418328 14.033865 14.305895 4.874826 15.627491 4.354822 4.349342 2.177343 3.090282 3.081982 1.107659 10.603006 9.131989 9.409587 10.752174 9.306564 10.860242 11.043228 9.438830 7.169456 7.323655 11.624410 12.918774 13.750527 14.821844 15.731953 15.830406 16.483638 5.188408 5.181188 3.201750 3.187883 1.780611 1.780649 0.000000 0.7211893 0.0826263 0.0801298 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= 247 247 248 250 250 MxSgAt= 46 MxSgA2= 46. 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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= 17020 NPrTT= 84788 LenC2= 13416 LenP2D= 40936. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 276 RedAO= T EigKep= 6.49D-04 NBF= 276 NBsUse= 276 1.00D-06 EigRej= -1.00D+00 NBFU= 276 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= 253 253 253 253 254 MxSgAt= 46 MxSgA2= 46. 1 Closed 1 0 1 -1244.34082784202 -1244.46798308788 -0.127155245858 -1244.68588699670 -0.217903908826 -1244.68366665660 0.002220340106 -1244.70305728732 -0.019390630723 -1244.70511065585 -0.002053368532 -1244.70514499515 -0.000034339293 -1244.70515497790 -0.000009982753 -1244.70513483528 0.000020142621 -1244.70513464956 0.000000185713 -1244.70513531608 -0.000000666518 -1244.70513556754 -0.000000251456 -1244.70513558862 -0.000000021086 -1244.70513558896 -0.000000000337 -1244.70513558900 -0.000000000043 -1244.70513558906 -0.000000000060 -1244.70513559 16 1.239928064782e+03 -6.426342575411e+03 2.184957728965e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=741509961. IVT= 250482 IEndB= 250482 NGot= 939524096 MDV= 208640964 LenX= 208640964 LenY= 208564347 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 38226 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -4.78139221e-01 5.83485823e-01 -4.74709935e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 16 7 7 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 1 1 1 1 1 0.017631608 -0.020206398 0.019994597 0.005074942 0.020206444 -0.017054759 -0.000276666 -0.012480864 0.013099413 -0.000182751 -0.009569049 0.010199150 0.001504801 -0.005201830 0.010461781 0.000785953 0.006350553 -0.008391772 -0.002381761 0.009128372 -0.007748991 0.010096850 0.005617150 0.003946660 -0.014498660 0.008623479 -0.006393615 -0.007562829 -0.004832772 -0.000300577 -0.001787341 0.002960009 0.001591331 0.002157380 -0.002710221 0.000231289 0.001354697 0.003920486 0.001511522 0.007170489 -0.003757148 0.000267557 -0.007621696 -0.000386191 -0.000710314 0.010609832 -0.001532745 -0.000797367 -0.000772992 -0.003129280 -0.009355918 -0.005781440 0.004233156 0.007528491 -0.006044009 0.002569282 -0.002886815 -0.000469852 -0.000430864 -0.003532581 -0.002618958 0.001398295 0.002002748 -0.011713940 0.000704292 -0.003753459 0.000840265 0.003890779 -0.000378102 0.001449359 0.003743073 0.002110078 0.000239460 -0.002593180 -0.002100781 0.000647728 -0.000178716 -0.003200604 -0.000875902 0.000852043 0.001731369 -0.000776823 0.002733003 0.002919893 -0.002469106 -0.003492107 -0.001539832 -0.000927309 -0.002110742 -0.001008835 0.000801603 -0.001627531 -0.003084189 0.005087981 -0.002012972 -0.001051954 -0.004083065 -0.003227461 0.000099386 -0.002703983 0.003664657 -0.001424726 0.002933060 -0.004384554 0.000406726 0.003785962 0.004120089 -0.000815867 0.003214985 0.003022421 0.002891803 -0.000090373 -0.004542042 0.000418510 0.003103279 0.002190361 -0.003900287 0.003713628 -0.001830779 -0.000465946 0.002751473 0.000120403 0.001959311 -0.002244414 -0.001373559 -0.005346317 -0.004602705 0.002593845 0.002680274 -0.001466063 0.002883762 0.002815558 0.000559090 -0.000581579 -0.004259277 -0.003561788 -0.003333369 0.000635440 0.020206444 0.005736629 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1244.72722900066 -1244.72746928419 -0.000240283538 -1244.72746929466 -0.000000010462 -1244.72772049742 -0.000251202761 -1244.72771947025 0.000001027166 -1244.72772121622 -0.000001745965 -1244.72772125902 -0.000000042803 -1244.72772127946 -0.000000020438 -1244.72772128023 -0.000000000771 -1244.72772128029 -0.000000000067 -1244.72772128035 -0.000000000060 -1244.72772128 11 1.239137437159e+03 -6.470229628320e+03 2.207328753256e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=741509961. IVT= 250482 IEndB= 250482 NGot= 939524096 MDV= 208640964 LenX= 208640964 LenY= 208564347 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 38226 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -88.051833 -14.018484 -14.008707 -9.951934 -9.934423 -9.934178 -9.933719 -9.927803 -9.926305 -9.924803 -9.915151 -9.904017 -9.903761 -9.902324 -9.902176 -9.896788 -9.892347 -9.892027 -9.891437 -9.891426 -9.889451 -9.882214 -7.652742 -5.675866 -5.671585 -5.662066 -0.880204 -0.844498 -0.777874 -0.759770 -0.711825 -0.705345 -0.695346 -0.671630 -0.668996 -0.662343 -0.642044 -0.613814 -0.597974 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125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 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|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S 0.74106 1.22732 0.97821 1.00813 1.06265 0.89452 1.79033 1.79692 1.80745 0.21250 0.21205 0.21015 0.59100 0.66765 0.80635 0.41016 0.63833 0.88447 1.15922 0.83115 0.82501 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0.25459 0.51000 0.26586 0.51011 0.26595 0.50672 0.25650 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 S N N 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 H H H H H 0.060746 -0.024928 -0.176921 -0.389586 -0.379869 -0.395800 -0.382719 -0.585793 0.466122 -0.372379 -0.379166 -0.436194 -0.366503 0.448377 -0.202197 -0.812425 -0.239345 -0.239492 0.443464 -0.377032 -0.374908 -0.804913 0.222550 0.210655 0.208288 0.224126 0.235712 0.221745 0.212018 0.242737 0.270203 0.266671 0.232889 0.214952 0.222908 0.222177 0.227405 0.221480 0.224077 0.248028 0.249234 0.229301 0.229426 0.224141 0.223948 0.236787 0.00000 -5.85300735e-01 6.64646542e-01 -3.37017340e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.4877 1.6894 -0.8566 2.4085 -124.9914 -136.7652 -133.0395 -0.7125 3.1185 8.2836 6.6073 -5.1665 -1.4408 -0.7125 3.1185 8.2836 -102.9678 -23.3852 -1.9343 23.3821 -43.9694 39.6403 -10.6764 -5.5959 4.9332 -0.5854 -14711.0344 -1357.2780 -881.1715 -5.0840 182.4219 -51.5998 90.0370 50.0380 61.2400 -2885.8241 -2765.7687 -369.8590 159.1010 18.1991 -4.2041 0 -1244.7277213 8.82E-9 6.713E-6 4.9123757,-3.8411569,-1.0712187,-0.529718,2.3185252,6.1586763 C01 [X(C19H24N2S1)] -0.5853007 0.6646465 -0.3370173 @ 0.000007515 0.000018860 -0.000017321 -0.000003522 -0.000006535 0.000001680 0.000002955 -0.000007967 -0.000003723 -0.000000338 0.000016107 0.000013001 0.000004485 -0.000012568 0.000000312 -0.000001087 -0.000003406 0.000011964 0.000002086 0.000008910 0.000001863 0.000003956 -0.000021186 0.000017614 -0.000008440 0.000005894 -0.000005222 -0.000004833 -0.000000073 0.000000284 0.000001584 -0.000004229 0.000004269 0.000002489 0.000001666 -0.000007608 -0.000001710 -0.000002838 -0.000000700 -0.000004192 -0.000013838 -0.000014602 -0.000016625 -0.000000827 -0.000005326 0.000001071 -0.000006109 -0.000018730 0.000013086 0.000000392 -0.000001532 0.000013888 -0.000000810 -0.000003033 0.000001633 0.000000461 -0.000004770 -0.000008965 0.000003704 0.000002446 -0.000005274 -0.000003579 0.000004099 0.000005738 0.000002399 -0.000000462 -0.000001835 0.000010102 0.000000785 0.000000339 0.000006301 0.000004505 0.000000748 -0.000000838 0.000006684 0.000003149 0.000003660 0.000012708 0.000002607 0.000005950 0.000000674 0.000000705 0.000006561 -0.000004971 0.000003237 -0.000010666 0.000008376 0.000001654 -0.000004822 0.000001484 -0.000002516 0.000009654 0.000004320 -0.000000361 0.000009045 0.000006282 -0.000001303 0.000005028 -0.000009934 0.000000720 -0.000002917 0.000003138 -0.000001139 0.000003584 -0.000009933 0.000001013 -0.000008781 -0.000001387 0.000005079 -0.000001543 -0.000000455 -0.000008130 -0.000001832 -0.000004203 0.000001724 -0.000003155 -0.000005371 -0.000004340 0.000001713 0.000006013 -0.000002078 -0.000008729 0.000004624 -0.000002524 0.000007122 -0.000004151 0.000001397 -0.000004119 0.000001255 -0.000000191 0.000002109 0.000001267 -0.000003185 0.000001673 0.000003295 -0.000000269 0.000000469 0.000000491 288.28169999999983 AuxInfo=1/0/N:16,22,12,13,20,21,10,11,17,18,4,5,6,7,8,14,19,9,15,2,3,1/E:(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,16.3,17.3,18.3,19.3/rA:46SNNCCCCCC3C3C3C3C3C3C3CC3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s2;s2;s3s4;s3s5;s1s2;s3;s9;s9;s10;s11;s12s13;s1;s14;s15;s15;;s17s19;s18s19;s19;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s10;s11;s12;s13;s16;s16;s16;s17;s18;s20;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2029 CBGUSER 000232717 EM64L-G09RevD.01 20-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 132 C1[X(C19H24N2S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 288.28169999999983 0 1 AuxInfo=1/0/N:16,22,12,13,20,21,10,11,17,18,4,5,6,7,8,14,19,9,15,2,3,1/E:(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,16.3,17.3,18.3,19.3/rA:46SNNCCCCCC3C3C3C3C3C3C3CC3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s2;s2;s3s4;s3s5;s1s2;s3;s9;s9;s10;s11;s12s13;s1;s14;s15;s15;;s17s19;s18s19;s19;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s10;s11;s12;s13;s16;s16;s16;s17;s18;s20;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-10712.inp" -scrdir="/scratch/" chk=000232717-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 000232717 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 32 14 14 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 1 1 1 1 1 31.9720718 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 2 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 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000410 0.000069 0.111657 0.025507 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.925937e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1779.0357312652 276 636 276 84 84 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 46 46 46 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 288.28169999999983 AuxInfo=1/0/N:16,22,12,13,20,21,10,11,17,18,4,5,6,7,8,14,19,9,15,2,3,1/E:(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,16.3,17.3,18.3,19.3/rA:46SNNCCCCCC3C3C3C3C3C3C3CC3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s2;s2;s3s4;s3s5;s1s2;s3;s9;s9;s10;s11;s12s13;s1;s14;s15;s15;;s17s19;s18s19;s19;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s10;s11;s12;s13;s16;s16;s16;s17;s18;s20;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.954021 0.000000 4.204518 2.904642 0.000000 3.582589 1.477662 2.482261 0.000000 3.601377 1.478528 2.490173 2.450905 0.000000 3.658673 2.523324 1.478783 1.550625 2.915869 0.000000 3.654897 2.508223 1.485249 2.898802 1.547530 2.469772 0.000000 2.060500 1.409728 3.971418 2.499393 2.500803 3.407776 3.390126 0.000000 5.271422 4.326852 1.423452 3.784753 3.788402 2.502338 2.509073 5.340399 0.000000 5.773119 5.213769 2.491952 4.388631 4.973520 2.903470 3.735541 6.103171 1.424773 0.000000 6.269302 5.214265 2.477893 4.905637 4.316794 3.816646 3.021449 6.277454 1.428150 2.435382 0.000000 7.059231 6.593470 3.780649 5.779703 6.233814 4.312640 4.912287 7.491777 2.468960 1.412769 2.805057 0.000000 7.457956 6.588834 3.767606 6.175712 5.722122 4.965503 4.390905 7.626479 2.468298 2.806905 1.406496 2.417104 0.000000 7.841260 7.220462 4.316400 6.582585 6.585980 5.204817 5.215156 8.196196 2.893620 2.472060 2.470827 1.414648 1.420673 0.000000 1.838129 4.244028 6.004311 4.973121 5.062152 5.331151 5.394414 2.935520 7.104500 7.550006 8.099979 8.827066 9.288443 9.651517 0.000000 9.266371 8.739799 5.835687 8.080380 8.080578 6.689905 6.697048 9.704305 4.412960 3.870208 3.863225 2.564353 2.562055 1.519365 11.056422 0.000000 2.833206 4.945949 6.758024 5.391403 6.018306 5.821180 6.391653 3.669295 7.849791 8.113800 8.982884 9.397114 10.142420 10.365422 1.417190 11.756295 0.000000 2.833860 5.044959 6.888162 6.027356 5.617762 6.430968 6.025165 3.718069 7.982722 8.564283 8.817800 9.806185 10.015839 10.502212 1.417040 11.891485 2.442733 0.000000 4.700564 6.773848 8.837553 7.527982 7.664968 8.078874 8.188602 5.370836 9.962575 10.360026 10.955708 11.624340 12.144016 12.487619 2.862440 13.870292 2.467156 2.467420 0.000000 4.151881 6.179585 8.148637 6.694105 7.247597 7.215081 7.716738 4.838932 9.255974 9.521806 10.369182 10.795194 11.534657 11.765104 2.454612 13.146040 1.412966 2.818171 1.419345 0.000000 4.152172 6.259203 8.256540 7.214563 6.920193 7.713729 7.417268 4.876275 9.368493 9.906889 10.226994 11.151547 11.423805 11.885132 2.454279 13.266352 2.817764 1.412944 1.419422 2.433545 0.000000 6.219473 8.216094 10.350746 8.968595 9.118727 9.568022 9.691373 6.810164 11.480519 11.859265 12.472863 13.116257 13.659011 13.993414 4.381361 15.365674 3.861015 3.860990 1.519187 2.557985 2.557731 0.000000 4.646439 2.104208 2.768100 1.107815 2.737818 2.171480 3.318278 3.327669 3.952325 4.622102 4.921907 5.929745 6.164187 6.631142 5.996866 8.099275 6.396154 6.990873 8.470056 7.651735 8.153967 9.879589 0.000000 3.608883 2.114654 3.433761 1.104141 3.398002 2.186012 3.887147 2.601115 4.642358 5.004066 5.868825 6.389055 7.078942 7.339403 4.713060 8.808098 4.845697 5.895647 7.066242 6.095011 6.956221 8.453272 1.795986 0.000000 3.639088 2.114697 3.443604 3.397342 1.104214 3.906131 2.186477 2.601765 4.647682 5.869777 5.011323 7.085247 6.390760 7.345054 4.871388 8.808882 5.979583 5.151662 7.313200 7.098524 6.419711 8.723235 3.741819 4.212716 0.000000 4.662085 2.106741 2.772795 2.738735 1.107667 3.327406 2.174616 3.330857 3.952630 5.200720 4.303959 6.388511 5.685087 6.630933 6.075443 8.095681 6.956862 6.626722 8.599294 8.162930 7.884960 10.024145 2.558678 3.743454 1.797543 0.000000 2.953973 2.870562 2.157739 2.193267 3.397440 1.114369 2.819155 3.308016 2.977354 3.127323 4.321885 4.497427 5.384936 5.495670 4.615304 6.937602 5.070692 5.777344 7.370996 6.480934 7.045450 8.861307 3.091336 2.471869 4.204312 4.071144 0.000000 4.615617 3.443519 2.113025 2.161822 3.876403 1.104031 3.410110 4.356079 2.652579 2.621939 4.007071 3.936928 4.960480 4.970173 6.209707 6.381812 6.529616 7.390621 8.880489 7.907035 8.629175 10.343021 2.422031 2.533602 4.920804 4.081787 1.799020 0.000000 4.588626 3.442641 2.128896 3.881995 2.171297 3.416452 1.101157 4.336346 2.660201 4.028395 2.601620 4.982126 3.921362 4.977581 6.281912 6.382095 7.367568 6.759109 9.031560 8.661312 8.152088 10.518722 4.109604 4.920163 2.531509 2.462630 3.821940 4.225390 0.000000 2.916501 2.824872 2.146401 3.340714 2.185828 2.784200 1.114087 3.255387 2.980681 3.971603 3.577816 5.126521 4.820640 5.514541 4.667421 6.955686 5.743424 5.255843 7.477871 7.056736 6.667368 8.983292 4.029409 4.138985 2.480950 3.092383 2.675697 3.799669 1.788733 0.000000 2.527089 2.093945 4.667312 2.718510 3.440527 3.801991 4.335452 1.100314 6.025702 6.627524 7.082954 8.035793 8.406429 8.864149 2.914049 10.367309 3.214101 3.863870 5.018351 4.306195 4.809328 6.392198 3.509400 2.362308 3.635155 4.120334 3.658681 4.576704 5.331319 4.224907 0.000000 2.535711 2.091729 4.661631 3.438670 2.711724 4.348777 3.777105 1.100033 6.017596 6.916977 6.782948 8.273132 8.154660 8.855327 3.020148 10.356468 3.951623 3.371115 5.170212 4.925905 4.475971 6.549534 4.118094 3.637372 2.352830 3.508530 4.277652 5.343649 4.545129 3.609372 1.819374 0.000000 5.390395 5.050325 2.748821 4.064573 5.122777 2.565226 4.044896 5.806821 2.192365 1.093885 3.438806 2.161354 3.899907 3.445909 7.073495 4.724950 7.473224 8.202875 9.806283 8.866522 9.487189 11.280074 4.424906 4.460516 6.050328 5.449774 2.584975 2.105078 4.586507 4.155257 6.177271 6.725867 0.000000 6.327551 5.042495 2.717442 4.994093 3.907465 4.181774 2.788683 6.133192 2.192550 3.437183 1.095219 3.899442 2.159081 3.448735 8.112800 4.720635 9.098523 8.698330 10.927406 10.449527 10.104352 12.432223 4.937541 6.044279 4.462345 3.775476 4.760793 4.549827 2.041396 3.484314 7.022545 6.482812 4.361985 0.000000 7.614890 7.344490 4.655511 6.416606 7.135429 4.931796 5.845728 8.167836 3.452252 2.166390 3.902357 1.097428 3.417739 2.173534 9.311040 2.772576 9.757577 10.358949 12.036782 11.132597 11.661043 13.500759 6.601507 6.884311 8.008811 7.328087 4.995218 4.409529 6.007672 5.975209 8.615373 9.014297 2.464693 4.996834 0.000000 8.276608 7.338980 4.637962 7.046554 6.322917 5.932302 5.052432 8.392709 3.452669 3.904569 2.161827 3.417203 1.097795 2.179438 10.092526 2.766629 11.022271 10.722730 12.933342 12.399223 12.134619 14.443051 6.972366 8.002844 6.886567 6.202186 6.381663 5.979047 4.382864 5.508329 9.231054 8.823848 4.997678 2.463868 4.333481 0.000000 9.496744 9.200027 6.328323 8.676593 8.454566 7.264552 7.001560 10.084136 4.924439 4.495787 4.247839 3.269182 2.925151 2.183996 11.257403 1.107188 12.030329 11.999802 14.040565 13.396418 13.368775 15.522382 8.779385 9.430927 9.078078 8.546414 7.410867 7.086229 6.599144 7.142598 10.810688 10.667704 5.361351 5.005288 3.492085 2.897978 0.000000 9.603603 9.203827 6.327294 8.416323 8.694986 6.977967 7.320373 10.125255 4.926279 4.084441 4.648003 2.673850 3.476093 2.178621 11.354511 1.103985 11.944160 12.270620 14.126731 13.323950 13.615967 15.604867 8.465901 9.036207 9.479287 8.751244 7.152552 6.542539 7.139326 7.524918 10.703167 10.856107 4.741919 5.599003 2.422310 3.833486 1.783327 0.000000 10.009353 9.203511 6.319077 8.535323 8.475226 7.242563 7.180088 10.266898 4.929035 4.545445 4.204394 3.328466 2.861330 2.184056 11.826096 1.106658 12.544894 12.650438 14.666664 13.946452 14.040910 16.173699 8.418440 9.309053 9.214836 8.351010 7.627506 6.893486 6.776218 7.574239 10.938694 10.893804 5.444610 4.924150 3.593133 2.771088 1.779841 1.784389 0.000000 2.953079 4.802742 6.419253 4.945020 6.000064 5.311987 6.295481 3.711268 7.464217 7.583893 8.698171 8.860790 9.816405 9.925483 2.174726 11.301221 1.095540 3.434038 3.458621 2.182267 3.913263 4.738816 5.941841 4.257007 6.160557 6.883090 4.547795 5.878133 7.336885 5.726913 3.111947 4.268966 6.842159 8.918792 9.141699 10.756884 11.648648 11.412149 12.087998 0.000000 2.953698 4.979845 6.659276 6.109070 5.263504 6.439410 5.616216 3.793942 7.709910 8.417275 8.392455 9.615683 9.582741 10.177664 2.174162 11.549919 3.433732 1.095366 3.458977 3.913520 2.182559 4.738928 7.029068 6.174053 4.644435 6.275846 5.855259 7.470844 6.209522 4.824061 4.222186 3.264531 8.192587 8.178560 10.249542 10.205101 11.593237 12.011726 12.281801 4.335946 0.000000 5.006375 6.882298 8.829026 7.232487 8.056496 7.771724 8.532019 5.602857 9.918052 10.076624 11.101877 11.339166 12.243825 12.388208 3.443971 13.752245 2.173201 3.915332 2.179093 1.097193 3.430724 2.762647 8.154891 6.502292 7.994322 8.926695 7.038799 8.351909 9.520058 7.914381 4.918925 5.792011 9.336003 11.242917 11.597525 13.150971 14.048280 13.859580 14.559826 2.505779 5.010670 0.000000 5.006799 7.009051 9.005966 8.075795 7.524964 8.583635 8.044024 5.659879 10.104754 10.718598 10.863971 11.938741 12.057013 12.591084 3.443549 13.957036 3.914935 2.172964 2.179205 3.430743 1.097203 2.762272 8.980940 7.894800 6.894267 8.468698 7.947825 9.542392 8.680603 7.287157 5.689715 5.098441 10.367601 10.665020 12.489918 12.703007 14.001463 14.357234 14.721027 5.010422 2.506027 4.341851 0.000000 6.712305 8.548304 10.797437 9.437047 9.354860 10.112595 10.016909 7.144287 11.964851 12.452124 12.878266 13.723106 14.097401 14.527144 4.902922 15.916645 4.617498 4.120271 2.181935 3.430449 2.727610 1.104408 10.303666 8.996754 8.846236 10.227460 9.468623 10.946137 10.777837 9.335259 6.802280 6.720394 11.940968 12.748349 14.173926 14.827621 16.048499 16.219455 16.695041 5.570051 4.828175 3.755344 2.525771 0.000000 6.712368 8.510894 10.738814 9.155556 9.539773 9.840503 10.183780 7.130782 11.900786 12.228681 12.962010 13.510534 14.163093 14.453742 4.903222 15.840948 4.117924 4.620104 2.182055 2.723800 3.433771 1.104340 10.022412 8.530436 9.224119 10.392053 9.168082 10.539764 11.067693 9.543758 6.556322 6.953844 11.584290 12.952514 13.855889 14.987227 16.062427 16.037582 16.635368 4.824585 5.573459 2.518419 3.760497 1.787565 0.000000 6.680674 8.933861 10.869646 9.640312 9.795383 10.099191 10.229562 7.535659 11.917305 12.218911 12.908889 13.418328 14.033865 14.305895 4.874826 15.627492 4.354823 4.349342 2.177344 3.090283 3.081983 1.107659 10.603006 9.131990 9.409587 10.752174 9.306565 10.860242 11.043228 9.438830 7.169456 7.323655 11.624411 12.918775 13.750528 14.821844 15.731954 15.830407 16.483638 5.188408 5.181188 3.201750 3.187883 1.780611 1.780649 0.000000 C19H24N2S C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 288.28169999999983 AuxInfo=1/0/N:16,22,12,13,20,21,10,11,17,18,4,5,6,7,8,14,19,9,15,2,3,1/E:(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,16.3,17.3,18.3,19.3/rA:46SNNCCCCCC3C3C3C3C3C3C3CC3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s2;s2;s3s4;s3s5;s1s2;s3;s9;s9;s10;s11;s12s13;s1;s14;s15;s15;;s17s19;s18s19;s19;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s10;s11;s12;s13;s16;s16;s16;s17;s18;s20;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.7211893 0.0826263 0.0801298 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= 17020 NPrTT= 84788 LenC2= 13416 LenP2D= 40936. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 276 RedAO= T EigKep= 6.49D-04 NBF= 276 NBsUse= 276 1.00D-06 EigRej= -1.00D+00 NBFU= 276 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= 251 252 253 253 253 MxSgAt= 46 MxSgA2= 46. 1 Closed 1 0 1 -1244.38193875232 -1244.48926257056 -0.107323818239 -1244.68851463955 -0.199252068995 -1244.69592221100 -0.007407571446 -1244.72661881626 -0.030696605262 -1244.72762440899 -0.001005592731 -1244.72767759890 -0.000053189907 -1244.72770736514 -0.000029766247 -1244.72773122919 -0.000023864046 -1244.72773100723 0.000000221958 -1244.72773174484 -0.000000737603 -1244.72773197343 -0.000000228598 -1244.72773201597 -0.000000042537 -1244.72773201767 -0.000000001697 -1244.72773201784 -0.000000000166 -1244.72773201785 -0.000000000011 -1244.72773202 16 1.239137440896e+03 -6.470229108212e+03 2.207328204034e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=741510421. IVT= 250942 IEndB= 250942 NGot= 939524096 MDV= 208640504 LenX= 208640504 LenY= 208563887 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 38226 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 46. Will process 47 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111111111 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. Keep J ints in memory in canonical form, NReq=741273111. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 38226 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 141 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 138 vectors produced by pass 0 Test12= 1.61D-14 1.00D-09 XBig12= 6.45D+02 1.22D+01. AX will form 138 AO Fock derivatives at one time. 138 vectors produced by pass 1 Test12= 1.61D-14 1.00D-09 XBig12= 1.35D+02 1.84D+00. 138 vectors produced by pass 2 Test12= 1.61D-14 1.00D-09 XBig12= 5.02D-01 7.04D-02. 138 vectors produced by pass 3 Test12= 1.61D-14 1.00D-09 XBig12= 1.71D-04 9.92D-04. 83 vectors produced by pass 4 Test12= 1.61D-14 1.00D-09 XBig12= 1.86D-08 9.72D-06. 6 vectors produced by pass 5 Test12= 1.61D-14 1.00D-09 XBig12= 1.77D-12 1.06D-07. 2 vectors produced by pass 6 Test12= 1.61D-14 1.00D-09 XBig12= 9.03D-16 2.95D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 643 with 141 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 259.25 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 396.823 -2.388 186.752 6.798 -18.266 194.177 578.908 -6.183 356.132 18.889 -53.446 386.889 (Enter /mnt/data/applications/G09/g09/l716.exe) PT4215.200S 2017-12-20T00:25:45.000+01:00 -88.05186 -14.01846 -14.00869 -9.95194 -9.93442 -9.93416 -9.93372 -9.92779 -9.92630 -9.92481 -9.91516 -9.90402 -9.90377 -9.90233 -9.90218 -9.89680 -9.89234 -9.89204 -9.89145 -9.89144 -9.88946 -9.88221 -7.65277 -5.67589 -5.67161 -5.66209 -0.88019 -0.84450 -0.77788 -0.75978 -0.71183 -0.70534 -0.69534 -0.67163 -0.66900 -0.66234 -0.64205 -0.61382 -0.59797 -0.58811 -0.56552 -0.54497 -0.53398 -0.52480 -0.51134 -0.49796 -0.47555 -0.44172 -0.43622 -0.42873 -0.42520 -0.41479 -0.41149 -0.40185 -0.39803 -0.39568 -0.38641 -0.37274 -0.37093 -0.37067 -0.36953 -0.36082 -0.35807 -0.34880 -0.34674 -0.33959 -0.32944 -0.32484 -0.32162 -0.31885 -0.31465 -0.30674 -0.30355 -0.29958 -0.29550 -0.28211 -0.27094 -0.23380 -0.22380 -0.21881 -0.21310 -0.17893 -0.17681 -0.15456 -0.04254 -0.03660 -0.02626 -0.01287 0.00806 0.03657 0.07020 0.07899 0.09299 0.09476 0.09551 0.09798 0.10317 0.10700 0.11270 0.11452 0.12032 0.12132 0.12799 0.13042 0.13212 0.14093 0.14848 0.15226 0.15514 0.15719 0.16254 0.16564 0.16745 0.16994 0.17277 0.17874 0.18179 0.18379 0.18676 0.19048 0.19725 0.20148 0.20333 0.20883 0.21423 0.22301 0.22662 0.23123 0.23882 0.24982 0.25753 0.26213 0.26460 0.26908 0.27386 0.28249 0.29436 0.30419 0.31005 0.31441 0.31682 0.32244 0.32661 0.32956 0.33041 0.34199 0.34518 0.34844 0.35284 0.35436 0.35839 0.36329 0.37064 0.37404 0.37884 0.38380 0.38933 0.39069 0.39226 0.40280 0.40497 0.41053 0.41534 0.41600 0.42506 0.42867 0.43066 0.43482 0.44162 0.44401 0.44591 0.45256 0.46310 0.47270 0.47485 0.49250 0.49351 0.49993 0.50988 0.51776 0.53740 0.53812 0.56357 0.56759 0.60726 0.62497 0.62664 0.63361 0.63884 0.64572 0.64795 0.66730 0.67552 0.69375 0.71504 0.73966 0.75077 0.76271 0.77522 0.78200 0.79511 0.79827 0.81524 0.86068 0.86906 0.88966 0.90131 0.90529 0.92264 0.93133 0.94416 0.94972 0.96105 0.96291 0.96754 0.97571 0.98873 1.00057 1.01394 1.03514 1.03866 1.04032 1.04328 1.05019 1.07405 1.08082 1.08390 1.09793 1.11068 1.11915 1.13041 1.13980 1.15308 1.16526 1.18758 1.19803 1.20462 1.20803 1.26942 1.27117 1.28204 1.29300 1.33950 1.35009 1.36819 1.41824 1.46573 1.47961 1.49312 1.58259 5.18880 5.22810 5.33475 7.47330 22.30893 22.31805 22.48000 22.52914 22.55084 22.55662 22.57440 22.57949 22.58837 22.61668 22.62610 22.63380 22.66087 22.66126 22.67271 22.68973 22.72372 22.78424 22.79768 31.49081 31.57715 191.71981 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 S N N 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 H H H H H 0.060554 -0.024939 -0.176754 -0.389603 -0.379890 -0.396009 -0.382721 -0.585534 0.466297 -0.372627 -0.379191 -0.436101 -0.366697 0.448477 -0.202030 -0.812354 -0.239347 -0.239578 0.443479 -0.377063 -0.374905 -0.804816 0.222544 0.210657 0.208242 0.224135 0.235757 0.221771 0.212015 0.242727 0.270139 0.266623 0.232959 0.214993 0.222907 0.222197 0.227377 0.221470 0.224048 0.248034 0.249225 0.229310 0.229431 0.224122 0.223921 0.236747 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 N N C C C C C C C C C C C C C C C C C C C 0.060554 -0.024939 -0.176754 0.043598 0.052487 0.061518 0.072021 -0.048772 0.466297 -0.139667 -0.164198 -0.213194 -0.144500 0.448477 -0.202030 -0.139459 0.008687 0.009648 0.443479 -0.147753 -0.145474 -0.120027 0.00000 5.80066863e-01 7.21057989e-01 2.04866625e-01 3.96822882e+02 -2.38798214e+00 1.86751916e+02 6.79830060e+00 -1.82656677e+01 1.94177066e+02 -22.9730 -4.2928 -2.4119 0.0009 0.0016 0.0017 4.7694 7.4627 13.9444 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -21.9797 1.4264 13.8505 18.0362 21.3121 42.7397 47.2783 67.1547 91.4748 104.7031 132.3991 161.6495 196.3075 224.0762 234.4428 264.5128 286.5860 303.4776 325.3239 346.9220 356.6634 373.6285 408.7454 409.6539 413.2890 419.0072 445.2588 457.5294 474.4360 492.5839 520.8408 541.5790 593.2927 616.1163 632.1069 638.0990 680.9930 712.8685 713.7980 774.1717 787.4366 790.4614 809.2834 817.7647 822.8188 835.8665 847.8928 865.7396 909.7761 926.5159 942.2163 954.2172 954.3691 973.8098 984.0148 984.5072 998.7958 1003.6543 1006.6450 1042.8552 1045.6605 1046.2659 1050.9735 1071.3284 1085.6713 1100.8744 1110.2211 1130.0519 1155.0308 1174.4145 1184.1257 1200.7995 1209.6178 1219.3499 1223.5610 1229.9118 1241.0397 1247.1110 1287.6933 1314.8664 1317.3566 1339.2397 1345.7645 1347.8842 1356.2776 1362.9222 1365.8031 1373.6820 1391.5674 1396.2814 1397.7823 1407.6055 1421.6001 1437.5437 1442.2984 1459.1274 1465.1648 1469.9476 1470.1093 1473.0583 1474.5083 1476.2703 1477.1990 1514.9163 1570.4869 1572.9504 1603.5471 1631.6756 2914.7121 2919.7016 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