Gaussian 09 GINC-KIMIK2063 CBGUSER 000216056 EM64L-G09RevD.01 23-Nov-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 269.1720609999998 0 1 AuxInfo=1/0/N:15,16,14,13,11,17,18,12,9,10,8,7,6,3,4,5,2,1/E:(1,2)(14,15)/CRV:16.1,17.4/rA:42SP4OOO1NCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s2;s2;s2;;;s7;s8;s6s7;s7;s9s10;s9s11;s7;s8;s8;s6;s1s17;s9;s10;s11;s11;s12;s12;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;s6;s17;s17;s18;s18;s3;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-31340.inp" -scrdir="/scratch/" chk=000216056.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 000216056 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 32 31 16 16 16 14 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 30.9737634 15.9949146 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 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 1 0 0 0 2 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 (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 1 1 2 2 2 3 4 6 6 6 7 7 7 7 8 8 8 9 9 9 10 10 11 11 11 12 12 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 2 18 3 4 5 41 42 10 17 36 8 10 11 14 9 15 16 12 13 19 12 20 13 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 18 37 38 39 40 2.057 1.8393 1.6485 1.6535 1.4784 0.9925 0.9947 1.4921 1.4977 1.0264 1.5864 1.5775 1.5595 1.5128 1.574 1.5316 1.5319 1.5524 1.5532 1.0941 1.5615 1.1183 1.5517 1.0998 1.0993 1.0978 1.1024 1.0993 1.1002 1.0953 1.0972 1.0964 1.0954 1.0945 1.0954 1.0958 1.0941 1.0956 1.5275 1.1141 1.1164 1.1055 1.1136 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 1 1 1 3 3 4 2 2 10 10 17 8 8 8 10 10 11 7 7 7 9 9 15 8 8 8 12 12 13 6 6 6 7 7 12 7 7 7 13 13 21 9 9 9 10 10 23 9 9 9 11 11 25 7 7 7 27 27 28 8 8 8 30 30 31 8 8 8 33 33 34 6 6 6 18 18 37 1 1 1 17 17 39 1 2 2 2 2 2 2 3 4 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 18 3 4 5 4 5 5 41 42 17 36 36 10 11 14 11 14 14 9 15 16 15 16 16 12 13 19 13 19 19 7 12 20 12 20 20 13 21 22 21 22 22 10 23 24 23 24 24 11 25 26 25 26 26 27 28 29 28 29 29 30 31 32 31 32 32 33 34 35 34 35 35 18 37 38 37 38 38 17 39 40 39 40 40 101.8424 99.6352 101.4698 120.7856 102.1963 115.9769 113.9939 117.9291 116.4528 112.2932 109.8053 109.4989 100.6437 101.9076 116.4911 108.2927 113.7964 114.221 92.4639 114.3375 114.9107 113.8408 113.8596 107.1884 102.9856 102.4432 115.2072 106.7176 114.0082 114.1723 113.0747 111.0596 111.2167 102.9161 108.6114 109.619 103.8251 112.065 111.1951 111.3924 111.8378 106.6386 103.6269 111.9115 111.5414 111.6456 111.385 106.8304 103.3212 111.5879 111.682 111.9667 111.6006 106.7887 111.9234 111.1496 111.7182 107.1449 107.6199 107.0226 111.055 113.1055 110.8191 106.8925 107.6649 107.034 110.7386 113.4854 110.9595 106.8054 107.5546 107.0073 106.6313 109.1153 112.7086 110.2885 111.6527 106.4553 111.0664 111.4583 104.894 112.5407 110.4845 106.0019 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 18 18 18 2 2 2 1 4 5 1 3 5 17 17 17 36 36 36 10 10 10 36 36 36 10 10 10 11 11 11 14 14 14 8 8 8 11 11 11 14 14 14 8 8 8 10 10 10 14 14 14 8 8 8 10 10 10 11 11 11 7 7 7 15 15 15 16 16 16 7 7 7 9 9 9 16 16 16 7 7 7 9 9 9 15 15 15 8 8 8 13 13 13 19 19 19 8 8 8 12 12 12 19 19 19 6 6 6 7 7 7 20 20 20 7 7 7 21 21 21 22 22 22 6 6 6 37 37 37 38 38 38 1 1 1 1 1 1 2 2 2 2 2 2 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 17 17 17 17 17 17 17 17 17 2 2 2 18 18 18 3 3 3 4 4 4 10 10 10 10 10 10 17 17 17 17 17 17 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 14 14 14 14 14 14 14 14 14 9 9 9 9 9 9 9 9 9 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 18 18 18 18 18 18 18 18 18 3 4 5 17 39 40 41 41 41 42 42 42 7 12 20 7 12 20 18 37 38 18 37 38 9 15 16 9 15 16 9 15 16 6 12 20 6 12 20 6 12 20 13 21 22 13 21 22 13 21 22 27 28 29 27 28 29 27 28 29 12 13 19 12 13 19 12 13 19 30 31 32 30 31 32 30 31 32 33 34 35 33 34 35 33 34 35 10 23 24 10 23 24 10 23 24 11 25 26 11 25 26 11 25 26 9 23 24 9 23 24 9 23 24 9 25 26 9 25 26 9 25 26 1 39 40 1 39 40 1 39 40 -85.8166 169.5225 42.3751 -70.2935 56.0624 170.3327 177.8927 -78.0408 46.5766 -126.1718 131.2023 5.2782 159.4794 -85.4084 36.9653 37.4008 152.513 -85.1133 161.4565 42.3436 -75.6926 -76.2909 164.5962 46.56 -56.7897 -174.4024 61.0102 54.6807 -62.932 172.4806 179.6798 62.0672 -62.5203 158.9069 39.0113 -77.1383 52.4528 -67.4429 176.4075 -75.7188 164.3855 48.2359 -34.9689 -155.3051 85.4487 70.6073 -49.7289 -168.9751 -161.4627 78.2011 -41.0451 -176.9659 -57.2024 62.2677 66.5901 -173.6464 -54.1763 -58.4763 61.2872 -179.2427 55.1962 -55.4864 179.9492 173.2296 62.5471 -62.0173 -63.4908 -174.1733 61.2623 -72.7634 47.4197 167.6161 -177.3273 -57.1442 63.0522 55.8315 176.0146 -63.789 -172.1015 -51.9957 68.5316 -67.1954 52.9104 173.4377 59.6347 179.7405 -59.7322 -33.1596 87.2788 -153.0977 74.3069 -165.2547 -45.6312 -158.6927 -38.2544 81.3691 36.4284 -84.0424 156.5117 -71.4224 168.1067 48.6608 161.6747 41.2039 -78.242 -125.1189 114.2625 -5.0743 -3.8411 -124.4597 116.2035 111.5857 -9.0328 -128.3696 -0.6206 119.5917 -120.7596 120.1695 -119.6183 0.0305 -120.6029 -0.3906 119.2581 -168.3618 65.883 -52.3897 -50.0153 -175.7705 65.9568 68.1289 -57.6263 -175.899 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 252 252 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 42 42 42 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= 13530 NPrTT= 65428 LenC2= 11505 LenP2D= 35822. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 244 RedAO= T EigKep= 1.15D-03 NBF= 244 NBsUse= 244 1.00D-06 EigRej= -1.00D+00 NBFU= 244 Using GEDIIS/GDIIS optimizer. local minimum Step number 35 out of a maximum of 252 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00130 0.00186 0.00306 0.00321 0.00356 0.00379 0.00420 0.00435 0.00578 0.00628 0.00926 0.00987 0.02219 0.02260 0.02664 0.02886 0.03419 0.03523 0.03912 0.04442 0.04506 0.04649 0.04914 0.05023 0.05056 0.05132 0.05189 0.05241 0.05259 0.05363 0.05385 0.05541 0.05559 0.05605 0.05632 0.05672 0.05766 0.05868 0.06386 0.06668 0.06742 0.06884 0.06992 0.07099 0.07729 0.07867 0.08758 0.09257 0.09595 0.10384 0.10799 0.10974 0.11346 0.11717 0.11912 0.12599 0.12658 0.13330 0.14223 0.14533 0.14622 0.15668 0.15941 0.15995 0.16006 0.16016 0.16031 0.16057 0.16072 0.16139 0.16384 0.17417 0.17708 0.20086 0.21317 0.22071 0.22606 0.23583 0.24024 0.24711 0.25015 0.25115 0.26261 0.26781 0.27346 0.27941 0.28644 0.29322 0.29901 0.30253 0.31193 0.31911 0.32123 0.32257 0.32424 0.32841 0.33227 0.33518 0.33660 0.33696 0.33793 0.33830 0.33931 0.34003 0.34075 0.34140 0.34172 0.34202 0.34204 0.34264 0.34328 0.34431 0.34793 0.35474 0.40013 0.42546 0.43844 0.48566 0.48927 0.70391 RFO step: Lambda=-1.05571337D-07. 1 2 0.00085735 0.00000054 0.00000035 0.00000017 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 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 4.27947 3.60113 3.24332 3.29450 3.00971 1.87718 1.87249 2.80551 2.78702 1.94885 3.00465 2.96758 2.96175 2.89769 2.97064 2.92600 2.92947 2.94820 2.94199 2.08655 2.97198 2.11109 2.96761 2.08399 2.08847 2.08765 2.08791 2.08777 2.08737 2.09355 2.08979 2.09167 2.09100 2.08281 2.09139 2.09125 2.08295 2.09170 2.90195 2.08818 2.11588 2.08463 2.08340 1.67269 1.75210 1.93572 1.99756 1.66326 2.09103 1.98729 1.98317 2.00915 2.00181 1.93568 1.92810 1.75860 1.78116 2.04061 1.86768 1.99268 1.99505 1.62368 1.98396 2.01140 1.98961 1.98796 1.86509 1.79631 1.78983 2.00984 1.86640 1.98756 1.99192 1.97492 1.97839 1.91394 1.80064 1.87880 1.91196 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-0.00029 -0.00027 -0.00009 -0.00016 -0.00014 0.00009 0.00013 0.00009 -0.00002 0.00003 -0.00001 0.00012 0.00016 0.00012 0.00018 0.00015 0.00021 0.00006 0.00003 0.00009 0.00014 0.00011 0.00017 -0.00061 -0.00048 -0.00040 -0.00041 -0.00028 -0.00020 -0.00028 -0.00015 -0.00007 4.27934 3.60119 3.24344 3.29451 3.00986 1.87719 1.87250 2.80566 2.78699 1.94883 3.00458 2.96752 2.96185 2.89765 2.97074 2.92597 2.92954 2.94811 2.94198 2.08653 2.97195 2.11109 2.96759 2.08398 2.08846 2.08761 2.08792 2.08773 2.08736 2.09355 2.08976 2.09166 2.09098 2.08279 2.09139 2.09125 2.08289 2.09167 2.90200 2.08812 2.11590 2.08459 2.08339 1.67269 1.75192 1.93489 1.99780 1.66318 2.09111 1.98787 1.98325 2.00924 2.00180 1.93547 1.92805 1.75867 1.78118 2.04068 1.86758 1.99267 1.99502 1.62365 1.98400 2.01158 1.98971 1.98783 1.86495 1.79638 1.78991 2.00985 1.86619 1.98759 1.99193 1.97489 1.97827 1.91388 1.80066 1.87884 1.91215 1.81716 1.92561 1.93366 1.94969 1.95501 1.88308 1.80452 1.95472 1.93849 1.95311 1.92942 1.88393 1.79118 1.94607 1.94504 1.95047 1.95795 1.87432 1.95147 1.93839 1.94837 1.86246 1.87457 1.88459 1.92977 1.97903 1.92131 1.87748 1.87259 1.87975 1.91588 1.98648 1.93208 1.87394 1.87064 1.88035 1.90196 1.89873 1.97441 1.91213 1.90844 1.86738 1.96336 1.86628 1.82455 1.94727 1.94608 1.91067 -2.45448 2.08693 -0.19101 -1.39530 0.74828 2.77349 -2.52657 -0.56540 1.55454 -1.57693 2.90451 0.70620 2.97910 -1.26151 0.88134 0.78029 2.82286 -1.31747 2.95100 0.86711 -1.20545 -1.12953 3.06976 0.99720 -0.98768 -3.04547 1.07631 0.93534 -1.12245 2.99934 3.12547 1.06768 -1.09372 2.81910 0.67465 -1.34645 0.96406 -1.18039 3.08170 -1.26160 2.87714 0.85604 -0.57001 -2.66431 1.53469 1.26900 -0.82530 -2.90948 -2.78991 1.39898 -0.68520 -3.08994 -1.01163 1.09268 1.14724 -3.05763 -0.95332 -1.01124 1.06708 -3.11179 0.95517 -0.98079 3.12841 3.00817 1.07220 -1.10179 -1.12856 -3.06452 1.04468 -1.32218 0.78801 2.89500 3.12887 -1.04413 1.06287 0.91683 3.02703 -1.14916 -3.12936 -1.02869 1.09219 -1.28218 0.81849 2.93938 0.93097 3.03164 -1.13066 -0.57213 1.53359 -2.64171 1.30645 -2.87102 -0.76313 -2.75990 -0.65418 1.45371 0.66412 -1.42619 2.76276 -1.21902 2.97385 0.87962 2.84990 0.75958 -1.33465 -2.21084 1.96552 -0.13498 -0.06864 -2.17546 2.00721 1.92854 -0.17828 -2.27879 -0.04987 2.03738 -2.13956 2.02809 -2.16784 -0.06160 -2.14019 -0.05293 2.05331 3.11946 1.02207 -1.12039 -1.08818 3.09761 0.95516 0.95322 -1.14418 2.99655 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000080 0.000013 0.005044 0.000857 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.883020e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 1 1 2 2 2 3 4 6 6 6 7 7 7 7 8 8 8 9 9 9 10 10 11 11 11 12 12 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 2 18 3 4 5 41 42 10 17 36 8 10 11 14 9 15 16 12 13 19 12 20 13 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 18 37 38 39 40 2.2646 1.9056 1.7163 1.7434 1.5927 0.9934 0.9909 1.4846 1.4748 1.0313 1.59 1.5704 1.5673 1.5334 1.572 1.5484 1.5502 1.5601 1.5568 1.1042 1.5727 1.1171 1.5704 1.1028 1.1052 1.1047 1.1049 1.1048 1.1046 1.1079 1.1059 1.1069 1.1065 1.1022 1.1067 1.1066 1.1022 1.1069 1.5356 1.105 1.1197 1.1031 1.1025 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 2 1 1 1 3 3 4 2 2 10 10 17 8 8 8 10 10 11 7 7 7 9 9 15 8 8 8 12 12 13 6 6 6 7 7 12 7 7 7 13 13 21 9 9 9 10 10 23 9 9 9 11 11 25 7 7 7 27 27 28 8 8 8 30 30 31 8 8 8 33 33 34 6 6 6 18 18 37 1 1 1 17 17 39 1 2 2 2 2 2 2 3 4 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 18 3 4 5 4 5 5 41 42 17 36 36 10 11 14 11 14 14 9 15 16 15 16 16 12 13 19 13 19 19 7 12 20 12 20 20 13 21 22 21 22 22 10 23 24 23 24 24 11 25 26 25 26 26 27 28 29 28 29 29 30 31 32 31 32 32 33 34 35 34 35 35 18 37 38 37 38 38 17 39 40 39 40 40 95.8383 100.388 110.9084 114.452 95.2978 119.8071 113.8633 113.6275 115.1156 114.6951 110.9065 110.4718 100.7603 102.0531 116.9185 107.0103 114.1722 114.308 93.0299 113.6727 115.2449 113.9961 113.9016 106.8621 102.9212 102.5495 115.1552 106.9371 113.8787 114.1285 113.1547 113.3536 109.661 103.1689 107.6472 109.5474 104.1165 110.3347 110.7893 111.7085 112.0114 107.8909 103.3919 111.9999 111.0674 111.9031 110.5467 107.9409 102.6267 111.5054 111.4434 111.7487 112.1849 107.3893 111.8128 111.0601 111.6348 106.7129 107.4063 107.9749 110.5702 113.3887 110.0809 107.5705 107.2933 107.7017 109.7779 113.8196 110.6956 107.3654 107.1797 107.7348 108.969 108.7846 113.133 109.5526 109.3655 106.9791 112.4966 106.9291 104.5301 111.5784 111.496 109.4757 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 18 18 18 2 2 2 1 4 5 1 3 5 17 17 17 36 36 36 10 10 10 36 36 36 10 10 10 11 11 11 14 14 14 8 8 8 11 11 11 14 14 14 8 8 8 10 10 10 14 14 14 8 8 8 10 10 10 11 11 11 7 7 7 15 15 15 16 16 16 7 7 7 9 9 9 16 16 16 7 7 7 9 9 9 15 15 15 8 8 8 13 13 13 19 19 19 8 8 8 12 12 12 19 19 19 6 6 6 7 7 7 20 20 20 7 7 7 21 21 21 22 22 22 6 6 6 37 37 37 38 38 1 1 1 1 1 1 2 2 2 2 2 2 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 17 17 17 17 17 17 17 17 2 2 2 18 18 18 3 3 3 4 4 4 10 10 10 10 10 10 17 17 17 17 17 17 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 14 14 14 14 14 14 14 14 14 9 9 9 9 9 9 9 9 9 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 18 18 18 18 18 18 18 18 3 4 5 17 39 40 41 41 41 42 42 42 7 12 20 7 12 20 18 37 38 18 37 38 9 15 16 9 15 16 9 15 16 6 12 20 6 12 20 6 12 20 13 21 22 13 21 22 13 21 22 27 28 29 27 28 29 27 28 29 12 13 19 12 13 19 12 13 19 30 31 32 30 31 32 30 31 32 33 34 35 33 34 35 33 34 35 10 23 24 10 23 24 10 23 24 11 25 26 11 25 26 11 25 26 9 23 24 9 23 24 9 23 24 9 25 26 9 25 26 9 25 26 1 39 40 1 39 40 1 39 -140.6039 119.578 -10.9227 -80.0132 42.8172 158.8516 -144.7615 -32.3425 89.081 -90.3852 166.3604 40.423 170.6919 -72.2722 50.4981 44.695 161.731 -75.4987 169.0924 49.7051 -69.028 -64.6857 175.927 57.1939 -56.5955 -174.4913 61.6685 53.5906 -64.3052 171.8546 179.0752 61.1794 -62.6608 161.5317 38.6545 -77.1324 55.2466 -67.6307 176.5824 -72.282 164.8407 49.0538 -32.6503 -152.6473 87.9372 72.7146 -47.2824 -166.6979 -159.8366 80.1664 -39.2491 -177.0362 -57.9555 62.6073 65.7443 -175.1749 -54.6122 -57.9377 61.143 -178.2943 54.7329 -56.2001 179.2444 172.3573 61.4244 -63.1312 -64.6474 -175.5804 59.8641 -75.8034 45.1015 165.821 179.2258 -59.8693 60.8502 52.4743 173.3792 -65.9013 -179.3794 -59.0183 62.4965 -73.5434 46.8178 168.3325 53.2643 173.6254 -64.8598 -32.7847 87.8639 -151.3616 74.8472 -164.5041 -43.7296 -158.1299 -37.4813 83.2933 38.0615 -81.7005 158.3079 -69.8326 170.4053 50.4137 163.2924 43.5303 -76.4613 -126.6766 112.6089 -7.7392 -3.9319 -124.6464 115.0055 110.4903 -10.2242 -130.5723 -2.868 116.7249 -122.6 116.197 -124.2101 -3.535 -122.6318 -3.0389 117.6362 178.7673 58.5874 -64.1707 -62.3242 177.496 54.7378 54.6318 -65.5481 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 269.1720609999998 AuxInfo=1/0/N:15,16,14,13,11,17,18,12,9,10,8,7,6,3,4,5,2,1/E:(1,2)(14,15)/CRV:16.1,17.4/rA:42SP4OOO1NCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s2;s2;s2;;;s7;s8;s6s7;s7;s9s10;s9s11;s7;s8;s8;s6;s1s17;s9;s10;s11;s11;s12;s12;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;s6;s17;s17;s18;s18;s3;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.056973 0.000000 2.843197 1.648493 0.000000 2.884038 1.653453 2.569652 0.000000 3.087060 1.478435 2.652984 2.628261 0.000000 4.084213 4.844658 5.577582 6.269772 4.502304 0.000000 6.599861 7.167951 7.946204 8.566462 6.493986 2.561211 0.000000 7.597353 8.261118 9.216195 9.516992 7.560630 3.786472 1.586409 0.000000 7.040267 8.068978 9.033506 9.243969 7.629218 3.563822 2.282327 1.574047 0.000000 5.202080 5.860207 6.809496 7.159421 5.282421 1.492125 1.577451 2.435050 2.447563 0.000000 6.896105 7.756383 8.328402 9.207212 7.321441 2.937912 1.559539 2.443323 2.435354 2.542602 0.000000 5.577983 6.620949 7.676577 7.728746 6.252998 2.517790 2.455169 2.446589 1.552417 1.561515 2.935472 0.000000 7.197772 8.346337 9.060858 9.652341 8.039952 3.589818 2.448789 2.437962 1.553207 2.982908 1.551726 2.491918 0.000000 7.121952 7.293065 7.949626 8.763555 6.411772 3.248164 1.512796 2.635575 3.740091 2.588946 2.580025 3.837476 3.824009 0.000000 9.032558 9.681879 10.546795 10.990120 8.946421 5.088200 2.620111 1.531564 2.602334 3.866744 2.964173 3.862761 2.948464 3.221219 0.000000 7.833628 8.271821 9.412992 9.378731 7.412210 4.419139 2.628850 1.531944 2.602930 2.934571 3.870820 2.970494 3.857981 3.236532 2.465614 0.000000 2.781417 3.471103 4.436748 4.808426 3.241606 1.497711 3.868839 4.915450 4.628844 2.482958 4.420589 3.254564 4.902804 4.401741 6.338010 5.197246 0.000000 1.839331 3.027732 3.577882 4.386205 3.414535 2.426114 4.987201 6.141059 5.657712 3.759576 5.152665 4.343350 5.615810 5.514955 7.487004 6.612978 1.527518 0.000000 7.731677 8.852048 9.893507 9.917974 8.450345 4.548092 3.327797 2.267482 1.094067 3.423910 3.420733 2.233622 2.236316 4.728699 2.951542 2.946689 5.476951 6.485385 0.000000 5.284817 5.622545 6.729281 6.830595 4.827921 2.164456 2.205680 2.789202 3.139735 1.118325 3.510473 2.204917 3.970655 2.749685 4.238990 2.684243 2.602840 4.087081 3.975260 0.000000 6.227757 7.142622 7.555988 8.637633 6.849299 2.507971 2.220463 3.407871 3.198187 2.720044 1.099828 3.269759 2.205102 3.015392 4.058213 4.726403 3.970972 4.425691 4.195372 3.750643 0.000000 7.869350 8.635532 9.106768 10.136678 8.142819 3.901283 2.209148 2.902706 3.204921 3.510002 1.099314 3.962983 2.210299 2.732238 2.861966 4.351025 5.395937 6.083541 4.068823 4.365075 1.763661 0.000000 5.687590 6.652495 7.886649 7.579961 6.240709 3.226643 3.249443 2.933350 2.210717 2.215463 3.973267 1.097844 3.461717 4.487328 4.367181 2.904197 3.557198 4.750960 2.496468 2.347881 4.348071 4.959032 0.000000 5.066084 6.401432 7.369418 7.472950 6.282700 2.528521 3.189929 3.398393 2.209510 2.215599 3.230552 1.102369 2.628701 4.580804 4.698128 4.065850 3.132464 3.877331 2.741127 2.996074 3.270886 4.303617 1.766719 0.000000 8.272721 9.438817 10.120161 10.750661 9.119125 4.660910 3.211297 2.890799 2.208463 4.002791 2.211891 3.465552 1.099290 4.429434 2.831745 4.327885 5.998651 6.681872 2.508607 4.928062 2.951092 2.371869 4.330267 3.623318 0.000000 6.727343 8.090852 8.744125 9.347424 7.980655 3.572641 3.217206 3.402208 2.210339 3.331653 2.208006 2.652884 1.100209 4.604406 4.040822 4.710208 4.754767 5.213098 2.724439 4.393268 2.357917 2.950330 3.623409 2.312398 1.765668 0.000000 6.705795 6.779096 7.245375 8.330522 5.949585 3.042872 2.173869 3.583807 4.445220 2.914616 2.847061 4.326027 4.284349 1.095349 4.198925 4.245425 4.146499 5.053317 5.500882 3.150120 2.881896 2.985787 5.053069 4.879868 4.956796 4.887217 0.000000 8.179958 8.357902 8.948988 9.844767 7.463180 4.242797 2.165708 2.886903 4.148484 3.541784 2.857694 4.592933 4.082750 1.097242 2.907458 3.577714 5.471466 6.528061 5.044183 3.750941 3.452909 2.582560 5.265640 5.352034 4.431986 4.984397 1.764178 0.000000 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-820.1883 98.3157 -136.8920 48.9115 -35.8356 51.6229 -1779.2268 -1613.3310 -318.2811 57.8508 -105.0780 -60.2890 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 269.1720609999998 AuxInfo=1/0/N:15,16,14,13,11,17,18,12,9,10,8,7,6,3,4,5,2,1/E:(1,2)(14,15)/CRV:16.1,17.4/rA:42SP4OOO1NCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s2;s2;s2;;;s7;s8;s6s7;s7;s9s10;s9s11;s7;s8;s8;s6;s1s17;s9;s10;s11;s11;s12;s12;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;s6;s17;s17;s18;s18;s3;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.264600 0.000000 3.078264 1.716289 0.000000 3.314469 1.743377 2.556864 0.000000 3.263574 1.592672 2.863526 2.796885 0.000000 4.181596 4.823889 6.392108 5.656936 4.288794 0.000000 6.709970 7.130191 8.766915 7.738167 6.338778 2.550224 0.000000 7.762090 8.298160 9.970954 8.685337 7.648747 3.788856 1.589990 0.000000 7.241228 8.192839 9.795229 8.649571 7.785990 3.604937 2.294226 1.571996 0.000000 5.354883 5.907617 7.561250 6.416939 5.373884 1.484611 1.570378 2.434439 2.458446 0.000000 6.952302 7.694272 9.214434 8.555524 6.942514 2.933089 1.567291 2.454631 2.441050 2.522404 0.000000 5.790534 6.782211 8.372542 7.182171 6.543835 2.555107 2.462686 2.449891 1.560123 1.572707 2.922828 0.000000 7.359816 8.431385 9.943665 9.174945 7.924598 3.657036 2.474490 2.440990 1.556833 3.003673 1.570390 2.504569 0.000000 7.195459 7.158511 8.776742 7.767984 6.088019 3.224560 1.533391 2.662125 3.772231 2.605654 2.605046 3.869568 3.864215 0.000000 9.189965 9.688850 11.350591 10.136357 8.914433 5.097614 2.627257 1.548370 2.616933 3.875664 2.986931 3.883586 2.950461 3.233440 0.000000 8.049857 8.358888 10.069218 8.435897 7.779875 4.432529 2.652101 1.550208 2.617066 2.960838 3.901082 2.995408 3.880191 3.278648 2.488593 0.000000 2.868638 3.660264 5.223142 4.397233 3.544927 1.474826 3.884293 4.915048 4.574064 2.491729 4.356409 3.181709 4.841052 4.493954 6.348273 5.254219 0.000000 1.905633 3.104481 4.364785 4.334075 3.165197 2.450654 4.996504 6.184856 5.733805 3.808602 5.115177 4.434487 5.670815 5.502661 7.521997 6.701390 1.535647 0.000000 7.967026 9.028050 10.616451 9.375680 8.731766 4.601478 3.348223 2.272871 1.104154 3.442444 3.442551 2.246726 2.246836 4.768069 2.975953 2.951458 5.416278 6.586566 0.000000 5.467042 5.687711 7.393845 5.929981 5.152683 2.137311 2.185808 2.774632 3.139484 1.117139 3.488562 2.212939 3.982052 2.752165 4.234226 2.692733 2.691206 4.160116 3.979996 0.000000 6.192204 7.007729 8.438497 8.037533 6.276375 2.453486 2.207673 3.399028 3.179303 2.650511 1.102797 3.207905 2.227877 3.032141 4.081115 4.728565 3.833144 4.312337 4.193980 3.684144 0.000000 7.886403 8.506862 10.000992 9.421274 7.616115 3.877065 2.215261 2.936156 3.231366 3.491959 1.105172 3.965397 2.233489 2.737914 2.907578 4.401273 5.337888 6.009786 4.117003 4.344213 1.785049 0.000000 5.937520 6.871710 8.466387 7.006653 6.789717 3.256453 3.264727 2.947481 2.223896 2.233854 3.971649 1.104737 3.478513 4.528331 4.402008 2.933560 3.499956 4.867089 2.507611 2.366012 4.292141 4.975863 0.000000 5.281649 6.600205 8.080513 7.145254 6.516317 2.575052 3.181221 3.393243 2.212234 2.216726 3.186492 1.104873 2.621827 4.594694 4.706283 4.092141 2.998115 3.970773 2.760374 3.007367 3.172221 4.270478 1.786942 0.000000 8.443109 9.516638 11.023017 10.268140 8.961231 4.723197 3.216398 2.874267 2.214807 4.015174 2.229897 3.485381 1.104799 4.439436 2.798398 4.326431 5.941944 6.739746 2.528559 4.926134 2.997659 2.394586 4.354700 3.637483 0.000000 6.919825 8.246064 9.661965 9.072513 7.892995 3.691339 3.263016 3.412262 2.213867 3.379150 2.235225 2.676155 1.104591 4.668850 4.045593 4.739929 4.688009 5.309116 2.721251 4.432729 2.396221 2.972598 3.643261 2.317132 1.780487 0.000000 6.721052 6.570432 8.109181 7.362761 5.377435 3.009752 2.200248 3.616877 4.483030 2.932224 2.871848 4.358822 4.332727 1.107860 4.221650 4.296575 4.245267 5.001467 5.547623 3.158894 2.900949 2.979866 5.093645 4.890428 4.980149 4.963246 0.000000 8.247716 8.208734 9.800743 8.843521 7.072961 4.225737 2.189282 2.923716 4.181612 3.562130 2.884071 4.628091 4.112677 1.105871 2.921633 3.634081 5.557622 6.507471 5.086486 3.763178 3.484889 2.590490 5.315021 5.364081 4.425459 5.032809 1.776219 0.000000 7.285389 7.008509 8.662389 7.392367 5.947367 3.594681 2.197263 2.967971 4.215869 2.843175 3.567551 4.141016 4.648122 1.106866 3.655332 3.022806 4.616657 5.766391 5.124654 2.530756 3.992232 3.798259 4.554861 4.992761 5.258820 5.456809 1.784982 1.789858 0.000000 9.663049 9.918620 11.593746 10.310129 9.021908 5.550799 3.014502 2.196760 3.570576 4.343382 3.636182 4.643272 3.935293 3.086026 1.106509 2.664344 6.801623 8.001240 3.978497 4.497953 4.676565 3.398289 5.087122 5.547078 3.824761 5.037767 4.116600 2.543754 3.322959 0.000000 9.331424 9.924927 11.534994 10.545748 9.102358 5.202537 2.819791 2.228711 2.918717 4.205714 2.600828 4.245785 2.639278 3.413274 1.102178 3.483941 6.561210 7.566019 3.357206 4.779096 3.675631 2.208317 4.962847 4.876538 2.233253 3.706136 4.219521 2.953844 4.105861 1.781989 0.000000 9.880706 10.488534 12.158366 10.845404 9.812372 5.906876 3.567100 2.190659 2.877756 4.606937 3.849598 4.281898 3.398371 4.295902 1.106713 2.770756 7.063758 8.284064 2.807495 4.921445 4.942574 3.823949 4.632030 5.085976 3.048602 4.413611 5.304350 4.005741 4.612342 1.782477 1.783647 0.000000 8.931162 9.335589 11.039357 9.330129 8.831049 5.411989 3.594746 2.188329 2.977199 3.927438 4.637163 3.612221 4.315581 4.281036 2.658792 1.106643 6.184150 7.638400 2.902596 3.710675 5.546541 5.066128 3.393974 4.657013 4.561383 5.169607 5.333459 4.474442 4.052330 2.878685 3.723622 2.478195 0.000000 7.293548 7.604897 9.305752 7.552073 7.178064 4.071110 2.956263 2.235677 2.833329 2.654574 4.273099 2.630974 4.223511 3.658332 3.486828 1.102248 4.613271 6.123307 3.170020 2.130823 4.912960 4.972339 2.256171 3.710571 4.866948 4.895586 4.526017 4.272822 3.274512 3.731338 4.399206 3.760533 1.779815 0.000000 8.454671 8.481203 10.196020 8.521396 7.747622 4.815694 2.937140 2.200258 3.563721 3.446970 4.327716 3.882628 4.629369 3.007066 2.771062 1.106881 5.668153 7.096442 3.999578 2.990353 5.136998 4.655901 3.869516 4.975744 5.032591 5.556602 4.047922 3.240520 2.486399 2.484257 3.760928 3.206529 1.781419 1.784216 0.000000 4.470130 4.725055 6.264943 5.689944 3.873557 1.031286 2.671468 4.143881 4.264353 2.088138 3.069499 3.432996 4.157993 2.845802 5.293041 4.805288 2.074264 2.700624 5.326600 2.548221 2.505049 3.797313 4.150404 3.552317 5.140154 4.309096 2.315151 3.827763 3.254122 5.584516 5.326696 6.222763 5.855251 4.563746 4.975580 0.000000 3.069566 4.257988 5.739587 4.743064 4.450191 2.108494 4.183126 4.904842 4.296135 2.663754 4.621346 2.775148 4.742818 5.065714 6.396879 5.163427 1.105019 2.171428 4.965463 2.874640 4.223307 5.688248 2.878590 2.440027 5.839112 4.482981 5.011928 6.102237 5.167380 6.966440 6.674618 6.964298 5.960364 4.419897 5.752790 2.974272 0.000000 3.001914 3.116403 4.799667 3.565796 2.955226 2.174003 4.258227 5.247974 5.162818 2.882953 5.035388 3.767677 5.626695 4.593349 6.701843 5.300195 1.119676 2.179951 5.990185 2.632477 4.622402 5.959321 3.865642 3.829691 6.712565 5.619246 4.350081 5.696750 4.459137 7.008225 7.042155 7.431578 6.260831 4.561327 5.556015 2.468423 1.788115 0.000000 2.464266 2.956184 4.147088 4.431704 2.572799 2.714083 5.120929 6.485780 6.239777 4.162446 5.222049 5.072791 6.044102 5.344960 7.722265 7.052913 2.195716 1.103138 7.186976 4.486145 4.345494 5.975164 5.602982 4.727292 7.071819 5.780376 4.650886 6.303141 5.634617 8.093961 7.700468 8.584693 8.060373 6.570398 7.304998 2.528727 3.100398 2.572805 0.000000 2.429221 4.064437 5.117827 5.320103 4.187632 2.757280 5.164105 6.294260 5.620451 4.082458 4.966498 4.433181 5.349654 5.864542 7.560080 6.999597 2.194188 1.102486 6.418666 4.668019 4.083083 5.858406 4.982095 3.740361 6.372059 4.801815 5.396621 6.792020 6.291899 8.157936 7.487600 8.273564 7.872279 6.497245 7.508813 3.139621 2.497362 3.106903 1.800934 0.000000 3.932644 2.301960 0.993361 2.519837 3.338142 7.118820 9.408818 10.577266 10.480901 8.201162 9.966130 9.045062 10.717292 9.336414 11.964353 10.558422 5.939316 5.231719 11.290267 7.920993 9.238421 10.745251 9.062775 8.826078 11.801723 10.487609 8.690435 10.359837 9.122666 12.148712 12.207050 12.767677 11.519959 9.763811 10.623693 6.967684 6.438277 5.375760 5.010523 6.043073 0.000000 3.760228 2.342574 3.478389 0.990881 2.970384 5.338109 7.202418 8.056805 8.124942 5.902211 8.160768 6.693114 8.772000 7.198522 9.500729 7.680986 4.166726 4.446470 8.830408 5.283118 7.755839 9.021393 6.444054 6.793451 9.848968 8.768996 6.895088 8.268473 6.722010 9.625306 9.985662 10.184489 8.555525 6.782775 7.720707 5.391305 4.489780 3.187288 4.588253 5.477768 3.450682 0.000000 0.8162964 0.1234080 0.1193995 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= 234 234 235 236 236 MxSgAt= 42 MxSgA2= 42. 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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= 13530 NPrTT= 65428 LenC2= 11483 LenP2D= 35646. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 244 RedAO= T EigKep= 1.12D-03 NBF= 244 NBsUse= 244 1.00D-06 EigRej= -1.00D+00 NBFU= 244 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= 235 235 235 235 235 MxSgAt= 42 MxSgA2= 42. 1 Closed 1 0 1 -1489.53784455942 -1489.19051270322 0.347331856192 -1489.87109058419 -0.680577880965 -1490.01885789980 -0.147767315609 -1490.17758540856 -0.158727508759 -1490.21370195366 -0.036116545105 -1490.21797269163 -0.004270737963 -1490.21832483869 -0.000352147069 -1490.21834227435 -0.000017435659 -1490.21842348752 -0.000081213163 -1490.21842447956 -0.000000992041 -1490.21842499052 -0.000000510966 -1490.21842584708 -0.000000856560 -1490.21842599486 -0.000000147774 -1490.21842599749 -0.000000002629 -1490.21842599757 -0.000000000086 -1490.21842599762 -0.000000000044 -1490.21842600 17 1.485529299271e+03 -6.945198863293e+03 2.251673740411e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 200170 IEndB= 200170 NGot= 402653184 MDV= 402529435 LenX= 402529435 LenY= 402469458 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 2.49462129e-01 7.44891701e-01 -2.16842983e-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 16 15 8 8 8 7 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 0.004256225 -0.059336775 0.005821979 -0.043387506 -0.046945886 0.027248609 -0.023250216 0.016733102 0.035087958 -0.031191437 -0.008639599 -0.032067425 0.069317762 0.097384261 -0.048858326 -0.001128015 0.003323883 -0.011807077 -0.001786434 -0.002948944 -0.004161714 -0.004877323 -0.007401902 0.002911261 -0.001407095 0.002526892 0.002411134 0.002405122 -0.004117886 0.008581586 -0.004347937 0.000850233 0.001193375 0.001553482 -0.003304138 -0.004842985 0.002609485 -0.006235184 -0.000143176 0.002167871 0.004674602 -0.001119728 0.000820865 -0.000197324 0.005672058 -0.003993340 -0.000216927 -0.003237839 0.012601530 0.001565039 0.002055723 0.014198268 -0.000311616 0.011795025 0.003923000 -0.004198335 -0.003000333 -0.001178056 0.000917106 0.004314908 -0.003115938 0.000449834 -0.000231717 0.002768586 0.003378131 0.000841823 0.000594158 -0.000500549 -0.005472427 -0.001013559 0.000821903 0.002214727 0.003917409 -0.000036529 0.000894946 -0.001507898 -0.002709521 -0.000331141 -0.005600283 0.002516310 0.005092154 0.004575833 0.002322243 0.003305746 -0.002576358 0.002853575 -0.005765685 0.001191545 0.007008582 -0.002146712 0.001001893 -0.001279085 0.005182544 0.004349355 -0.003198850 -0.004807820 0.005766260 -0.002704587 -0.003069683 -0.004244944 -0.001598390 -0.002319691 0.001749419 0.007206002 -0.000463821 -0.001241661 0.004385848 0.003590256 0.000276930 0.001337775 0.006758801 -0.000626131 -0.002888092 0.001421494 -0.002634635 0.001056848 -0.002940057 -0.001839264 0.004361601 -0.005629438 0.000707631 -0.002576410 0.001131482 0.000195400 -0.004327241 0.004889207 0.097384261 0.015702376 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1490.25687908826 -1490.25689873198 -0.000019643723 -1490.25689824986 0.000000482120 -1490.25669299370 0.000205256159 -1490.25669062470 0.000002369003 -1490.25669396256 -0.000003337865 -1490.25669583513 -0.000001872565 -1490.25669600744 -0.000000172311 -1490.25669600795 -0.000000000516 -1490.25669600817 -0.000000000222 -1490.25669600823 -0.000000000054 -1490.25669601 11 1.484287979897e+03 -6.882703262024e+03 2.221061545033e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 200170 IEndB= 200170 NGot= 402653184 MDV= 402529435 LenX= 402529435 LenY= 402469458 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. (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 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 -88.114298 -76.519939 -18.811370 -18.807264 -18.767693 -13.986204 -9.940757 -9.933309 -9.923646 -9.906426 -9.905189 -9.893533 -9.885863 -9.883395 -9.882481 -9.880069 -9.878997 -9.878268 -7.714471 -6.489914 -5.738162 -5.733236 -5.723304 -4.706466 -4.706326 -4.705196 -0.989139 -0.944953 -0.898314 -0.835021 -0.786162 -0.735368 -0.682521 -0.679211 -0.666185 -0.640372 -0.605084 -0.599770 -0.584969 -0.562855 -0.548450 -0.530722 -0.509482 -0.471021 -0.463438 -0.450202 -0.433867 -0.424944 -0.422599 -0.413355 -0.406976 -0.393152 -0.381019 -0.365002 -0.364770 -0.361657 -0.354404 -0.344345 -0.343502 -0.337372 -0.336507 -0.330054 -0.326875 -0.321745 -0.318490 -0.308676 -0.299723 -0.294713 -0.286930 -0.286457 -0.274315 -0.270222 -0.269701 -0.264249 -0.256660 -0.248009 -0.242704 -0.228865 -0.175984 -0.107648 -0.026771 -0.020857 -0.001590 0.047828 0.056271 0.060359 0.071109 0.072477 0.077889 0.093012 0.095724 0.107632 0.111449 0.117241 0.121388 0.125381 0.128998 0.134465 0.138870 0.141221 0.146149 0.150481 0.155388 0.158668 0.162523 0.173655 0.177148 0.179199 0.185866 0.193273 0.201853 0.209103 0.210876 0.212781 0.226221 0.228929 0.238562 0.248781 0.265266 0.267749 0.268413 0.277008 0.279181 0.300570 0.302298 0.306292 0.314480 0.323004 0.327770 0.335276 0.340267 0.351382 0.356709 0.368174 0.374040 0.378787 0.390621 0.403438 0.408185 0.414153 0.418158 0.428392 0.436286 0.441850 0.450368 0.472719 0.475352 0.489272 0.497351 0.507732 0.509194 0.517714 0.526469 0.531154 0.543436 0.553848 0.564341 0.572787 0.588365 0.599723 0.607971 0.620778 0.625907 0.636295 0.642465 0.675114 0.685124 0.702395 0.730172 0.732012 0.745253 0.754759 0.775982 0.800769 0.816031 0.829287 0.840715 0.857849 0.873089 0.898224 0.910923 0.932639 0.961130 0.964231 0.969020 0.986250 0.995550 1.005984 1.028571 1.055222 1.059192 1.074105 1.081852 1.091155 1.104306 1.115325 1.138259 1.142922 1.161618 1.173137 1.180304 1.196614 1.202264 1.217236 1.247586 1.251001 1.268462 1.279373 1.298364 1.307979 1.339267 1.344665 1.372877 1.389374 1.467637 1.521298 1.587845 1.633216 4.576815 4.588979 4.680541 5.109235 5.124224 5.179841 6.105423 7.362151 22.453217 22.525556 22.594725 22.616796 22.629107 22.643174 22.660437 22.666539 22.693545 22.700455 22.710489 22.727823 31.552790 41.353458 41.406982 41.471358 166.442884 191.595128 121.096136 106.133227 29.118504 29.118032 29.119272 22.048054 15.956732 15.958360 15.959090 15.959812 15.958484 15.958259 15.956972 15.956001 15.957862 15.956083 15.957186 15.955982 18.393722 15.608181 17.453646 17.461128 17.474840 14.675783 14.672589 14.676464 2.551956 2.776962 2.845758 1.652396 1.348565 1.836313 1.422019 1.396992 1.516094 1.777031 1.402639 1.794591 1.811938 1.340194 1.644109 1.390944 1.983487 1.291058 1.270617 1.196399 1.677970 1.194961 1.190318 1.437088 1.508447 1.329420 1.383165 1.326130 1.166301 1.175678 1.816861 1.093481 1.103025 1.415236 1.903069 1.082351 1.338213 1.280932 1.534254 1.442976 2.239862 1.302924 2.199088 1.293493 1.367204 1.383633 1.374125 2.245126 2.237160 1.363239 1.361916 1.922331 1.663549 3.075939 2.304448 2.351190 2.392099 2.106299 1.280427 1.945250 1.698043 1.080460 1.168456 1.159172 1.155821 1.243674 1.214028 1.118102 1.162983 1.180591 1.288956 1.348929 1.259060 1.116028 1.221351 1.186929 1.104553 1.056422 1.230216 1.129314 1.215608 1.208783 1.361706 1.124120 1.321754 1.361106 1.426595 1.407212 1.450754 1.149655 1.475296 1.407355 1.492465 1.516266 1.377426 1.635915 1.596255 1.572744 1.498120 1.539905 1.486710 1.543226 1.844987 1.859603 1.632543 1.875241 2.078764 1.786627 2.037962 2.168280 2.233652 2.302258 2.336957 2.128525 2.147492 2.352728 2.545556 2.740960 2.128675 2.608665 2.396639 2.239675 2.244933 2.330356 2.548826 1.941637 2.371645 2.007263 2.186654 1.836809 2.214210 2.301014 2.269651 2.370694 2.141592 2.487311 2.205863 2.309280 1.982951 2.539196 2.029031 1.895411 2.594390 2.701606 2.244985 2.531004 2.565238 2.841221 2.763075 2.802676 2.926353 2.665384 2.787407 2.780609 2.830152 3.026398 3.017645 3.072231 2.947086 2.961649 2.544850 2.892845 2.847077 2.945604 2.811865 2.830416 2.948779 2.833718 2.832639 2.787208 2.735125 2.806952 2.795488 2.778987 2.747758 2.837043 2.783892 2.831243 2.808145 3.065614 2.933446 3.365992 2.992365 3.388668 3.032479 2.762744 4.504318 3.355956 3.057147 3.103627 4.894924 3.858552 11.470227 11.503446 11.528345 13.838059 13.865841 13.850580 25.353861 29.698284 57.416115 57.410461 57.396568 57.385806 57.403924 57.411581 57.402783 57.400639 57.392753 57.392182 57.379911 57.388715 80.071239 105.859246 105.856707 105.850585 431.284859 495.161888 1.484287979897D+03 PT16817.400S 2017-11-23T03:22:35.000+01:00 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 S P O O O N 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 0.071724 1.019625 -0.649943 -0.665152 -0.603841 -0.369989 0.278015 0.373848 -0.217381 -0.111761 -0.553303 -0.527265 -0.484465 -0.834667 -0.810009 -0.805232 -0.350981 -0.722619 0.244299 0.233123 0.228806 0.225958 0.230478 0.220467 0.233901 0.210191 0.206199 0.228093 0.222349 0.212168 0.241222 0.217962 0.216892 0.240647 0.215641 0.242390 0.232422 0.278343 0.278748 0.299794 0.399925 0.403380 0.00000 -13.98620 -9.94076 -9.93331 -9.92365 -9.90643 -9.90519 -9.89353 -9.88586 -9.88340 -9.88248 -9.88007 -9.87900 -9.87827 -7.71447 -6.48991 -5.73816 -5.73324 -5.72330 -4.70647 -4.70633 -4.70520 -0.98914 -0.94495 -0.89831 -0.83502 -0.78616 -0.73537 -0.68252 -0.67921 -0.66619 -0.64037 -0.60508 -0.59977 -0.58497 -0.56285 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0.02908 0.12062 0.01797 -0.02449 -0.02804 0.01073 -0.01875 -0.11416 0.03661 0.00177 0.00436 0.00147 0.00407 0.00319 -0.00123 0.00302 -0.00033 -0.00008 -0.00028 -0.00086 -0.00001 -0.00352 -0.05075 -0.01963 -0.01662 -0.02233 0.00730 1 S 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 P 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 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 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 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 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 P 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 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 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|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 0.74114 1.22719 0.97956 1.00703 1.09021 0.89515 1.79438 1.79083 1.80743 0.21148 0.21289 0.20973 0.64672 0.58488 0.81097 0.50516 0.59970 0.85971 0.74233 1.22721 0.95485 1.02727 1.04466 0.39058 1.82893 1.83153 1.82722 0.16557 0.16426 0.16655 0.54604 0.58156 0.51832 0.26667 0.34439 0.29895 1.13241 0.85946 0.94225 0.95581 0.98049 1.24294 1.20397 0.31017 0.52279 0.50718 1.13241 0.85950 0.93969 0.95087 1.13416 1.28470 1.00562 0.46767 0.55035 0.35243 1.13275 0.85905 0.96781 1.01045 1.11549 1.02836 1.15594 0.45354 0.38715 0.48072 1.15936 0.83091 0.82884 0.81614 0.91584 1.06833 1.05718 0.11852 0.26535 0.30802 1.17441 0.81386 0.71682 0.56074 0.84161 0.86234 0.85190 -0.01605 -0.03783 -0.04672 1.17443 0.81395 0.72037 0.50395 0.85049 0.84769 0.84871 -0.05888 0.00508 -0.06607 1.17439 0.81403 0.72301 0.59941 0.86071 0.86736 0.86568 0.11420 0.11111 0.07699 1.17441 0.81401 0.72594 0.59695 0.82710 0.88324 0.85755 0.00360 0.14205 0.08359 1.17430 0.81415 0.71876 0.65457 0.91817 0.85553 0.87853 0.22613 0.14351 0.15780 1.17431 0.81415 0.72242 0.64001 0.86285 0.86925 0.91984 0.12055 0.14515 0.25956 1.17432 0.81419 0.72295 0.63485 0.91242 0.88017 0.85359 0.23215 0.15860 0.09636 1.17422 0.81425 0.72101 0.73821 0.91828 0.88195 0.91805 0.24881 0.16727 0.24143 1.17424 0.81422 0.72178 0.72929 0.87554 0.91224 0.92228 0.16896 0.22782 0.25036 1.17424 0.81424 0.72185 0.72732 0.92204 0.91351 0.87399 0.24914 0.23631 0.16108 1.17435 0.81421 0.73300 0.60636 0.81803 0.93026 0.87853 0.02282 0.18822 0.12099 1.17440 0.81410 0.72077 0.81715 0.77049 0.94896 0.90010 0.12241 0.28247 0.17999 0.51907 0.24236 0.51903 0.24987 0.51308 0.25000 0.51680 0.26167 0.51753 0.25288 0.51296 0.27538 0.51764 0.25157 0.51597 0.28017 0.51084 0.28184 0.51071 0.26069 0.51075 0.27481 0.51114 0.27811 0.51477 0.24679 0.51040 0.27563 0.51047 0.27632 0.51593 0.24923 0.51077 0.27568 0.50503 0.24149 0.51550 0.24911 0.51210 0.29262 0.50375 0.19751 0.50597 0.20068 0.46551 0.12978 0.46968 0.13790 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 S P O O O N 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 0.025848 1.073100 -0.657469 -0.677401 -0.591265 -0.368490 0.278912 0.360267 -0.206888 -0.108439 -0.541456 -0.528082 -0.479583 -0.823471 -0.796735 -0.793729 -0.286756 -0.730859 0.238563 0.231099 0.236920 0.221529 0.229588 0.211659 0.230789 0.203855 0.207320 0.228597 0.214439 0.210754 0.238436 0.213971 0.213209 0.234842 0.213547 0.253481 0.235392 0.195274 0.298742 0.293355 0.404707 0.392427 0.00000 7.81084938e-01 1.80464325e-01 -9.71582668e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.9853 0.4587 -2.4695 3.2016 -130.5148 -130.0525 -125.2358 -4.2273 9.2144 -3.4851 -1.9138 -1.4514 3.3652 -4.2273 9.2144 -3.4851 124.5596 10.2909 -41.0180 59.1622 57.0366 -63.0991 47.9316 11.4618 -15.7005 18.8038 -9505.5438 -1127.4165 -876.9446 -439.0082 373.7494 8.6023 49.1204 115.6211 61.4190 -1892.1784 -1901.7650 -325.1367 -22.2914 53.1025 -23.2405 0 -1490.256696 9.301E-9 2.212E-5 -1.4228561,-1.0791137,2.5019698,-3.1428718,6.8506973,-2.5910931 C01 [X(C12H24N1O3P1S1)] 0.7810849 0.1804643 -0.9715827 @ -0.000031379 -0.000004046 -0.000017042 0.000080404 0.000087046 0.000046138 -0.000053690 -0.000039803 0.000014324 -0.000029086 -0.000066079 -0.000044216 0.000013000 0.000000402 0.000016463 -0.000032884 -0.000002682 0.000046839 0.000000751 0.000017585 -0.000042195 -0.000009709 0.000027893 0.000024410 0.000000739 -0.000010786 -0.000013832 0.000051154 0.000009515 -0.000033034 0.000001828 -0.000002400 0.000024411 -0.000000883 -0.000006885 0.000040832 -0.000018914 -0.000000964 0.000006827 0.000011418 0.000003239 -0.000017393 -0.000005786 0.000013533 -0.000010813 -0.000002500 -0.000006480 -0.000044951 0.000013703 -0.000041054 -0.000033226 -0.000003232 0.000008211 0.000020097 -0.000001333 -0.000002387 0.000012352 -0.000010333 0.000004035 0.000002278 -0.000001533 0.000020197 -0.000002708 -0.000002944 0.000017379 -0.000006099 0.000009975 -0.000012669 0.000029013 -0.000000839 -0.000007527 0.000022262 -0.000007129 0.000007692 -0.000008726 0.000000701 0.000017337 0.000013698 -0.000002432 0.000010224 -0.000017465 -0.000011132 0.000003879 -0.000016842 -0.000005102 -0.000009108 -0.000016440 -0.000006313 -0.000003629 -0.000016749 0.000001687 0.000008682 -0.000018468 0.000004664 0.000003185 -0.000009233 0.000000057 -0.000019915 0.000001133 0.000013015 -0.000006886 0.000013982 0.000003645 -0.000022465 -0.000019957 0.000013256 0.000005847 -0.000021814 0.000007329 -0.000001368 0.000028779 -0.000012024 0.000011139 0.000036969 0.000012323 0.000003198 -0.000007397 0.000006274 0.000017502 0.000016674 -0.000002054 -0.000005421 0.000000215 0.000005307 -0.000025165 0.000000905 269.1720609999998 AuxInfo=1/0/N:15,16,14,13,11,17,18,12,9,10,8,7,6,3,4,5,2,1/E:(1,2)(14,15)/CRV:16.1,17.4/rA:42SP4OOO1NCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s2;s2;s2;;;s7;s8;s6s7;s7;s9s10;s9s11;s7;s8;s8;s6;s1s17;s9;s10;s11;s11;s12;s12;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;s6;s17;s17;s18;s18;s3;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2033 CBGUSER 000216056 EM64L-G09RevD.01 23-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 120 C1[X(C12H24NO3PS)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 269.1720609999998 0 1 AuxInfo=1/0/N:15,16,14,13,11,17,18,12,9,10,8,7,6,3,4,5,2,1/E:(1,2)(14,15)/CRV:16.1,17.4/rA:42SP4OOO1NCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s2;s2;s2;;;s7;s8;s6s7;s7;s9s10;s9s11;s7;s8;s8;s6;s1s17;s9;s10;s11;s11;s12;s12;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;s6;s17;s17;s18;s18;s3;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-30385.inp" -scrdir="/scratch/" chk=000216056-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 000216056 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 32 31 16 16 16 14 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 30.9737634 15.9949146 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 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 1 0 0 0 2 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 (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| 0.000502 0.000128 0.076130 0.026428 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -4.562591e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1687.0970422509 244 552 244 79 79 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 42 42 42 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 0 269.1720609999998 AuxInfo=1/0/N:15,16,14,13,11,17,18,12,9,10,8,7,6,3,4,5,2,1/E:(1,2)(14,15)/CRV:16.1,17.4/rA:42SP4OOO1NCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s2;s2;s2;;;s7;s8;s6s7;s7;s9s10;s9s11;s7;s8;s8;s6;s1s17;s9;s10;s11;s11;s12;s12;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;s6;s17;s17;s18;s18;s3;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.264600 0.000000 3.078264 1.716289 0.000000 3.314468 1.743377 2.556864 0.000000 3.263573 1.592672 2.863526 2.796886 0.000000 4.181595 4.823889 6.392108 5.656936 4.288794 0.000000 6.709970 7.130192 8.766916 7.738167 6.338779 2.550224 0.000000 7.762090 8.298160 9.970954 8.685336 7.648747 3.788856 1.589990 0.000000 7.241228 8.192839 9.795230 8.649571 7.785989 3.604937 2.294226 1.571996 0.000000 5.354882 5.907617 7.561250 6.416939 5.373884 1.484611 1.570378 2.434439 2.458446 0.000000 6.952302 7.694273 9.214434 8.555524 6.942515 2.933089 1.567291 2.454631 2.441051 2.522405 0.000000 5.790534 6.782212 8.372543 7.182171 6.543836 2.555107 2.462685 2.449891 1.560122 1.572706 2.922828 0.000000 7.359815 8.431385 9.943665 9.174944 7.924597 3.657036 2.474489 2.440990 1.556833 3.003673 1.570390 2.504569 0.000000 7.195459 7.158511 8.776742 7.767984 6.088019 3.224560 1.533391 2.662124 3.772231 2.605655 2.605046 3.869568 3.864214 0.000000 9.189964 9.688850 11.350591 10.136356 8.914433 5.097614 2.627257 1.548370 2.616934 3.875665 2.986931 3.883586 2.950462 3.233440 0.000000 8.049857 8.358889 10.069219 8.435897 7.779875 4.432530 2.652102 1.550208 2.617066 2.960839 3.901083 2.995408 3.880191 3.278648 2.488592 0.000000 2.868638 3.660264 5.223143 4.397233 3.544927 1.474826 3.884293 4.915048 4.574064 2.491729 4.356410 3.181709 4.841052 4.493954 6.348272 5.254219 0.000000 1.905633 3.104481 4.364785 4.334075 3.165197 2.450654 4.996504 6.184856 5.733805 3.808602 5.115177 4.434488 5.670815 5.502661 7.521997 6.701390 1.535647 0.000000 7.967025 9.028050 10.616451 9.375679 8.731766 4.601478 3.348223 2.272871 1.104154 3.442444 3.442551 2.246726 2.246836 4.768069 2.975954 2.951459 5.416278 6.586566 0.000000 5.467041 5.687711 7.393845 5.929981 5.152683 2.137311 2.185809 2.774633 3.139484 1.117140 3.488563 2.212939 3.982052 2.752165 4.234226 2.692733 2.691206 4.160116 3.979996 0.000000 6.192204 7.007729 8.438497 8.037533 6.276375 2.453486 2.207672 3.399028 3.179303 2.650510 1.102798 3.207905 2.227877 3.032141 4.081115 4.728565 3.833144 4.312337 4.193980 3.684144 0.000000 7.886403 8.506862 10.000993 9.421274 7.616115 3.877065 2.215261 2.936156 3.231367 3.491959 1.105172 3.965397 2.233489 2.737914 2.907578 4.401273 5.337888 6.009786 4.117004 4.344213 1.785049 0.000000 5.937521 6.871711 8.466388 7.006653 6.789717 3.256453 3.264727 2.947481 2.223895 2.233854 3.971649 1.104737 3.478513 4.528331 4.402007 2.933560 3.499956 4.867090 2.507610 2.366011 4.292140 4.975863 0.000000 5.281649 6.600205 8.080513 7.145254 6.516317 2.575052 3.181221 3.393244 2.212233 2.216725 3.186493 1.104873 2.621827 4.594694 4.706283 4.092142 2.998115 3.970774 2.760374 3.007367 3.172221 4.270479 1.786942 0.000000 8.443109 9.516638 11.023017 10.268140 8.961231 4.723198 3.216398 2.874267 2.214807 4.015174 2.229897 3.485381 1.104799 4.439437 2.798399 4.326431 5.941944 6.739746 2.528558 4.926134 2.997660 2.394586 4.354699 3.637483 0.000000 6.919824 8.246064 9.661965 9.072512 7.892995 3.691339 3.263015 3.412263 2.213867 3.379149 2.235225 2.676155 1.104591 4.668850 4.045593 4.739929 4.688009 5.309116 2.721251 4.432729 2.396221 2.972599 3.643260 2.317132 1.780487 0.000000 6.721051 6.570431 8.109181 7.362761 5.377434 3.009752 2.200248 3.616878 4.483030 2.932225 2.871848 4.358821 4.332726 1.107860 4.221650 4.296576 4.245267 5.001466 5.547624 3.158895 2.900948 2.979866 5.093644 4.890428 4.980150 4.963246 0.000000 8.247715 8.208733 9.800742 8.843520 7.072960 4.225737 2.189282 2.923716 4.181612 3.562130 2.884070 4.628091 4.112676 1.105871 2.921633 3.634081 5.557622 6.507471 5.086486 3.763178 3.484888 2.590489 5.315021 5.364081 4.425459 5.032809 1.776219 0.000000 7.285389 7.008510 8.662389 7.392367 5.947368 3.594681 2.197263 2.967971 4.215869 2.843176 3.567551 4.141016 4.648121 1.106866 3.655331 3.022806 4.616657 5.766391 5.124654 2.530757 3.992232 3.798259 4.554861 4.992762 5.258820 5.456809 1.784983 1.789858 0.000000 9.663049 9.918620 11.593747 10.310129 9.021908 5.550799 3.014502 2.196760 3.570576 4.343382 3.636182 4.643272 3.935293 3.086026 1.106508 2.664343 6.801622 8.001240 3.978497 4.497953 4.676565 3.398288 5.087121 5.547078 3.824761 5.037767 4.116600 2.543755 3.322958 0.000000 9.331425 9.924928 11.534995 10.545748 9.102358 5.202538 2.819791 2.228712 2.918718 4.205715 2.600828 4.245785 2.639278 3.413274 1.102178 3.483941 6.561210 7.566020 3.357206 4.779097 3.675631 2.208318 4.962847 4.876539 2.233254 3.706136 4.219522 2.953844 4.105861 1.781988 0.000000 9.880706 10.488534 12.158367 10.845404 9.812372 5.906876 3.567101 2.190659 2.877757 4.606937 3.849598 4.281898 3.398371 4.295902 1.106714 2.770756 7.063758 8.284064 2.807496 4.921445 4.942574 3.823949 4.632030 5.085976 3.048602 4.413611 5.304350 4.005741 4.612342 1.782477 1.783647 0.000000 8.931161 9.335589 11.039358 9.330129 8.831049 5.411989 3.594746 2.188329 2.977199 3.927438 4.637163 3.612221 4.315581 4.281035 2.658792 1.106642 6.184150 7.638400 2.902597 3.710675 5.546541 5.066128 3.393973 4.657012 4.561383 5.169607 5.333459 4.474442 4.052330 2.878685 3.723622 2.478195 0.000000 7.293548 7.604897 9.305753 7.552072 7.178064 4.071111 2.956264 2.235677 2.833329 2.654575 4.273099 2.630975 4.223511 3.658332 3.486827 1.102249 4.613271 6.123307 3.170020 2.130823 4.912960 4.972339 2.256171 3.710571 4.866949 4.895587 4.526017 4.272822 3.274512 3.731338 4.399206 3.760534 1.779815 0.000000 8.454670 8.481203 10.196020 8.521395 7.747622 4.815693 2.937140 2.200258 3.563721 3.446970 4.327716 3.882627 4.629368 3.007065 2.771062 1.106881 5.668152 7.096442 3.999578 2.990353 5.136997 4.655900 3.869515 4.975744 5.032591 5.556602 4.047922 3.240520 2.486398 2.484258 3.760928 3.206530 1.781419 1.784215 0.000000 4.470130 4.725056 6.264943 5.689944 3.873558 1.031286 2.671467 4.143880 4.264353 2.088137 3.069499 3.432995 4.157992 2.845802 5.293040 4.805288 2.074264 2.700624 5.326600 2.548221 2.505049 3.797312 4.150403 3.552317 5.140154 4.309095 2.315150 3.827763 3.254122 5.584515 5.326696 6.222762 5.855251 4.563746 4.975580 0.000000 3.069566 4.257988 5.739587 4.743063 4.450191 2.108494 4.183126 4.904842 4.296135 2.663753 4.621346 2.775149 4.742818 5.065714 6.396879 5.163427 1.105018 2.171428 4.965463 2.874640 4.223306 5.688248 2.878591 2.440028 5.839112 4.482981 5.011927 6.102236 5.167380 6.966439 6.674618 6.964298 5.960364 4.419897 5.752790 2.974271 0.000000 3.001914 3.116404 4.799667 3.565796 2.955227 2.174003 4.258227 5.247973 5.162817 2.882953 5.035388 3.767677 5.626695 4.593349 6.701842 5.300195 1.119675 2.179951 5.990185 2.632476 4.622402 5.959320 3.865642 3.829690 6.712565 5.619245 4.350081 5.696750 4.459137 7.008224 7.042156 7.431578 6.260831 4.561327 5.556014 2.468423 1.788115 0.000000 2.464267 2.956185 4.147089 4.431704 2.572799 2.714082 5.120929 6.485780 6.239777 4.162445 5.222049 5.072792 6.044102 5.344960 7.722264 7.052914 2.195716 1.103138 7.186976 4.486145 4.345494 5.975164 5.602983 4.727293 7.071819 5.780375 4.650885 6.303140 5.634617 8.093961 7.700468 8.584693 8.060373 6.570398 7.304998 2.528727 3.100398 2.572806 0.000000 2.429221 4.064437 5.117828 5.320103 4.187632 2.757280 5.164105 6.294260 5.620450 4.082458 4.966499 4.433181 5.349653 5.864542 7.560080 6.999598 2.194188 1.102486 6.418666 4.668019 4.083083 5.858406 4.982095 3.740361 6.372059 4.801814 5.396621 6.792019 6.291899 8.157935 7.487601 8.273564 7.872278 6.497245 7.508813 3.139621 2.497362 3.106903 1.800934 0.000000 3.932644 2.301960 0.993361 2.519837 3.338142 7.118820 9.408818 10.577266 10.480900 8.201162 9.966130 9.045062 10.717292 9.336414 11.964353 10.558423 5.939316 5.231719 11.290267 7.920993 9.238421 10.745251 9.062775 8.826078 11.801723 10.487609 8.690434 10.359837 9.122666 12.148712 12.207050 12.767677 11.519959 9.763811 10.623693 6.967685 6.438277 5.375761 5.010523 6.043073 0.000000 3.760228 2.342574 3.478390 0.990881 2.970384 5.338109 7.202419 8.056805 8.124942 5.902211 8.160769 6.693114 8.771999 7.198521 9.500729 7.680986 4.166726 4.446470 8.830408 5.283118 7.755839 9.021393 6.444055 6.793451 9.848968 8.768996 6.895088 8.268473 6.722010 9.625306 9.985663 10.184490 8.555525 6.782774 7.720707 5.391306 4.489780 3.187288 4.588253 5.477768 3.450682 0.000000 C12H24NO3PS 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 0 269.1720609999998 AuxInfo=1/0/N:15,16,14,13,11,17,18,12,9,10,8,7,6,3,4,5,2,1/E:(1,2)(14,15)/CRV:16.1,17.4/rA:42SP4OOO1NCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s2;s2;s2;;;s7;s8;s6s7;s7;s9s10;s9s11;s7;s8;s8;s6;s1s17;s9;s10;s11;s11;s12;s12;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;s6;s17;s17;s18;s18;s3;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.8162964 0.1234080 0.1193995 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= 13530 NPrTT= 65428 LenC2= 11483 LenP2D= 35646. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 244 RedAO= T EigKep= 1.12D-03 NBF= 244 NBsUse= 244 1.00D-06 EigRej= -1.00D+00 NBFU= 244 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= 235 235 235 235 235 MxSgAt= 42 MxSgA2= 42. 1 Closed 1 0 1 -1489.55793228267 -1488.78574504892 0.772187233742 -1489.60524076374 -0.819495714816 -1487.77309670677 1.832144056965 -1490.17236107094 -2.399264364170 -1490.16919935311 0.003161717836 -1490.25167259199 -0.082473238881 -1490.25612982220 -0.004457230211 -1490.25649659572 -0.000366773518 -1490.25657880801 -0.000082212289 -1490.25658127034 -0.000002462333 -1490.25654989174 0.000031378600 -1490.25654921047 0.000000681274 -1490.25655021755 -0.000001007084 -1490.25655064610 -0.000000428550 -1490.25655077468 -0.000000128579 -1490.25655078058 -0.000000005901 -1490.25655078087 -0.000000000293 -1490.25655078090 -0.000000000027 -1490.25655078092 -0.000000000017 -1490.25655078 20 1.484288566110e+03 -6.882703705542e+03 2.221061546400e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=454274513. IVT= 200578 IEndB= 200578 NGot= 939524096 MDV= 492602524 LenX= 492602524 LenY= 492542547 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= 29890 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= 42. Will process 43 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111111 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= 939523428 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=454086255. 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= 29890 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 129 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 126 vectors produced by pass 0 Test12= 1.30D-14 1.00D-09 XBig12= 2.84D+02 8.18D+00. AX will form 126 AO Fock derivatives at one time. 126 vectors produced by pass 1 Test12= 1.30D-14 1.00D-09 XBig12= 1.24D+02 2.41D+00. 126 vectors produced by pass 2 Test12= 1.30D-14 1.00D-09 XBig12= 6.89D-01 1.46D-01. 126 vectors produced by pass 3 Test12= 1.30D-14 1.00D-09 XBig12= 2.36D-04 2.33D-03. 62 vectors produced by pass 4 Test12= 1.30D-14 1.00D-09 XBig12= 2.74D-08 2.00D-05. 6 vectors produced by pass 5 Test12= 1.30D-14 1.00D-09 XBig12= 1.65D-12 1.23D-07. 3 vectors produced by pass 6 Test12= 1.30D-14 1.00D-09 XBig12= 5.54D-16 2.70D-09. InvSVY: IOpt=1 It= 1 EMax= 3.20D-14 Solved reduced A of dimension 575 with 129 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 187.66 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 233.413 5.829 175.816 -5.146 0.795 153.745 339.372 9.227 349.775 -23.875 23.444 289.057 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3576.500S 2017-11-23T03:37:34.000+01:00 -88.11431 -76.51994 -18.81137 -18.80727 -18.76769 -13.98622 -9.94076 -9.93331 -9.92365 -9.90641 -9.90518 -9.89350 -9.88585 -9.88340 -9.88246 -9.88006 -9.87899 -9.87826 -7.71448 -6.48991 -5.73817 -5.73325 -5.72332 -4.70647 -4.70633 -4.70520 -0.98914 -0.94496 -0.89831 -0.83503 -0.78615 -0.73537 -0.68252 -0.67921 -0.66618 -0.64037 -0.60508 -0.59977 -0.58497 -0.56285 -0.54845 -0.53072 -0.50948 -0.47101 -0.46344 -0.45020 -0.43387 -0.42494 -0.42259 -0.41335 -0.40697 -0.39314 -0.38102 -0.36500 -0.36477 -0.36166 -0.35440 -0.34434 -0.34350 -0.33738 -0.33651 -0.33006 -0.32687 -0.32175 -0.31849 -0.30868 -0.29973 -0.29471 -0.28693 -0.28646 -0.27431 -0.27022 -0.26970 -0.26424 -0.25666 -0.24800 -0.24270 -0.22888 -0.17600 -0.10765 -0.02677 -0.02085 -0.00159 0.04783 0.05627 0.06037 0.07111 0.07249 0.07789 0.09302 0.09573 0.10763 0.11145 0.11724 0.12139 0.12538 0.12899 0.13446 0.13887 0.14122 0.14616 0.15047 0.15539 0.15868 0.16253 0.17367 0.17715 0.17920 0.18587 0.19328 0.20186 0.20910 0.21087 0.21279 0.22622 0.22893 0.23856 0.24879 0.26527 0.26775 0.26841 0.27701 0.27919 0.30058 0.30230 0.30630 0.31449 0.32302 0.32778 0.33529 0.34027 0.35139 0.35672 0.36817 0.37404 0.37879 0.39063 0.40344 0.40819 0.41415 0.41817 0.42840 0.43629 0.44186 0.45037 0.47272 0.47536 0.48929 0.49735 0.50776 0.50920 0.51775 0.52647 0.53119 0.54344 0.55383 0.56436 0.57280 0.58838 0.59973 0.60797 0.62078 0.62592 0.63632 0.64248 0.67511 0.68509 0.70252 0.73017 0.73201 0.74524 0.75478 0.77600 0.80078 0.81603 0.82930 0.84073 0.85785 0.87310 0.89825 0.91094 0.93265 0.96114 0.96424 0.96902 0.98627 0.99555 1.00600 1.02858 1.05524 1.05920 1.07411 1.08186 1.09114 1.10431 1.11533 1.13825 1.14293 1.16161 1.17314 1.18030 1.19664 1.20227 1.21724 1.24759 1.25101 1.26846 1.27937 1.29835 1.30798 1.33927 1.34465 1.37288 1.38937 1.46764 1.52131 1.58787 1.63319 4.57680 4.58900 4.68053 5.10922 5.12424 5.17982 6.10541 7.36214 22.45323 22.52556 22.59473 22.61680 22.62911 22.64318 22.66044 22.66655 22.69355 22.70046 22.71051 22.72783 31.55277 41.35346 41.40698 41.47136 166.44288 191.59512 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 S P O O O N 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 0.025778 1.073326 -0.657478 -0.677453 -0.591350 -0.368435 0.279253 0.360637 -0.206909 -0.108911 -0.542000 -0.527801 -0.478902 -0.823533 -0.796806 -0.793890 -0.286727 -0.730792 0.238481 0.231178 0.236948 0.221584 0.229499 0.211630 0.230578 0.203739 0.207313 0.228560 0.214421 0.210723 0.238415 0.213957 0.213245 0.234856 0.213555 0.253468 0.235386 0.195248 0.298736 0.293348 0.404702 0.392422 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 S P O O O N C C C C C C C C C C C C 0.025778 1.073326 -0.252776 -0.285031 -0.591350 -0.114967 0.279253 0.360637 0.031572 0.122267 -0.083467 -0.086671 -0.044586 -0.173239 -0.133711 -0.132233 0.143906 -0.138708 0.00000 7.92280200e-01 -5.96372464e-01 7.76743054e-01 2.33412952e+02 5.82940027e+00 1.75816236e+02 -5.14565449e+00 7.95464338e-01 1.53744719e+02 -16.2695 -9.4592 -5.8508 -0.0023 0.0010 0.0014 13.3807 17.6936 21.8989 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 12.0722 16.7438 21.6340 40.5614 64.3068 110.9565 128.1913 131.1328 167.7370 171.7001 175.1906 191.3018 193.3523 211.9758 227.9431 231.8924 255.1982 270.0794 270.5265 290.5843 303.8088 323.5637 326.6009 339.0363 369.2598 373.9588 390.3672 419.8364 438.9894 464.0710 505.8483 507.8186 566.5482 577.7338 638.9341 664.7974 680.4147 699.5257 714.2860 729.8697 766.7562 780.0684 817.6542 831.3162 881.8754 911.2840 932.5256 936.7391 941.9241 952.5666 973.2031 985.8040 990.1961 1004.5575 1015.8948 1028.6169 1041.5763 1062.1634 1065.3669 1074.1889 1083.5423 1098.8630 1130.3740 1144.1764 1151.0322 1166.4343 1180.6212 1197.8689 1209.9681 1219.1487 1231.8725 1247.7855 1250.4107 1266.9218 1275.6725 1287.0328 1295.4120 1302.0186 1315.2453 1336.6210 1369.4889 1377.8142 1385.9413 1398.9853 1424.4718 1447.6724 1453.7038 1459.4818 1468.5596 1473.2200 1475.9924 1476.6925 1482.4628 1485.2042 1491.7583 1500.3640 2852.9451 2868.1463 2963.7647 2974.8513 2978.9588 2998.7165 3000.5730 3011.0161 3033.0239 3041.4021 3043.2839 3045.0687 3052.2619 3053.6188 3059.2680 3061.5675 3062.6289 3078.1116 3089.6707 3093.4327 3114.8443 3414.6473 3564.6378 3595.8818 4.6203 5.1364 7.0929 4.9846 4.5781 2.1345 2.5686 2.4683 5.0036 2.6125 1.5595 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