Gaussian 09 GINC-KIMIK2063 CBGUSER 000213730 EM64L-G09RevD.01 16-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 299.1919031999998 0 1 AuxInfo=1/0/N:20,17,12,13,18,19,21,22,11,7,8,9,10,16,23,15,14,1,5,6,4,3,2/E:(5,6)(7,8)(10,11)(12,13)/CRV:5.3,6.3,7.3,8.3,14.3,15.3,16.3,17.3,21.1,22.1/rA:46FOO1O1NNCCCCCCCC3C3C3CC3C3CC3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s5;s5;s6s7;s6s8;s5;s11;s12;s2s3s6;s4s13;s15;s2;s16;s16;s17;s18;s19;s1s21s22;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s17;s17;s18;s19;s20;s20;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-12578.inp" -scrdir="/scratch/" chk=000213730.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 000213730 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 19 16 16 16 14 14 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 18.9984033 15.9949146 15.9949146 15.9949146 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 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 0 0 0 2 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 1 2 2 3 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 11 11 11 12 12 12 13 13 13 15 16 16 17 17 17 18 18 19 19 20 20 20 21 21 22 22 23 14 17 14 15 7 8 11 9 10 14 9 24 25 10 26 27 28 29 30 31 12 32 33 13 34 35 15 36 37 16 18 19 20 38 39 21 40 22 41 42 43 44 23 45 23 46 1.3327 1.3836 1.4647 1.2152 1.2145 1.5005 1.5018 1.5018 1.4898 1.492 1.4103 1.5415 1.1135 1.1113 1.5421 1.1116 1.1117 1.1147 1.1136 1.1145 1.1142 1.5369 1.1122 1.1129 1.5318 1.1083 1.1114 1.5096 1.1079 1.116 1.498 1.4027 1.407 1.514 1.1055 1.1047 1.3965 1.0917 1.3951 1.0961 1.0967 1.1018 1.0961 1.3987 1.089 1.3983 1.0893 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 14 7 7 8 9 9 10 5 5 5 9 9 24 5 5 5 10 10 26 6 6 6 7 7 28 6 6 6 8 8 30 5 5 5 12 12 32 11 11 11 13 13 34 12 12 12 15 15 36 2 2 3 4 4 13 15 15 18 2 2 2 20 20 38 16 16 21 16 16 22 17 17 17 42 42 43 18 18 23 19 19 23 1 1 21 2 5 5 5 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 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 20 20 20 20 20 20 21 21 21 22 22 22 23 23 23 17 8 11 11 10 14 14 9 24 25 24 25 25 10 26 27 26 27 27 7 28 29 28 29 29 8 30 31 30 31 31 12 32 33 32 33 33 13 34 35 34 35 35 15 36 37 36 37 37 3 6 6 13 16 16 18 19 19 20 38 39 38 39 39 21 40 40 22 41 41 42 43 44 43 44 44 23 45 45 23 46 46 21 22 22 116.5932 110.2463 111.246 110.182 112.2409 119.193 115.6174 109.422 108.0406 113.1645 109.2328 110.0363 106.8362 109.4611 113.1929 108.1913 109.9268 109.0152 106.9391 111.8389 106.9607 109.7703 110.2732 110.4444 107.3983 111.9641 109.5506 106.8736 110.3718 110.3903 107.5352 110.9703 112.8588 107.8756 109.2831 109.2096 106.4839 112.1194 109.3465 110.7263 109.9527 109.3427 105.1194 111.9433 110.3298 108.8216 110.4914 109.7121 105.3158 123.0976 110.4282 126.1804 122.3719 120.3895 117.2361 122.609 117.4852 119.901 110.0741 100.3472 108.5751 113.411 112.6435 111.0204 120.5245 120.5087 118.9655 120.7347 119.0137 120.2511 111.7304 110.8547 111.4809 107.2627 107.8917 107.4093 117.9321 120.8323 121.2355 117.695 120.899 121.4055 118.3431 118.4486 123.2082 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 17 17 14 14 14 8 8 8 11 11 11 7 7 7 11 11 11 7 7 7 8 8 8 10 10 10 14 14 14 9 9 9 14 14 14 9 9 10 10 5 5 5 24 24 24 25 25 25 5 5 5 26 26 26 27 27 27 5 5 5 32 32 32 33 33 33 11 11 11 34 34 34 35 35 35 12 12 36 36 37 37 4 4 13 13 15 15 19 19 15 15 18 18 2 2 2 38 38 38 39 39 39 16 16 40 40 16 16 41 41 18 18 45 45 19 19 46 46 2 2 2 2 2 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 15 15 15 15 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 18 18 18 18 19 19 19 19 21 21 21 21 22 22 22 22 14 14 17 17 17 7 7 7 7 7 7 8 8 8 8 8 8 11 11 11 11 11 11 9 9 9 9 9 9 10 10 10 10 10 10 14 14 14 14 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 15 15 15 15 15 15 16 16 16 16 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 23 23 23 23 3 6 20 38 39 9 24 25 9 24 25 10 26 27 10 26 27 12 32 33 12 32 33 7 28 29 7 28 29 8 30 31 8 30 31 2 3 2 3 6 28 29 6 28 29 6 28 29 6 30 31 6 30 31 6 30 31 13 34 35 13 34 35 13 34 35 15 36 37 15 36 37 15 36 37 4 16 4 16 4 16 18 19 18 19 21 40 21 40 22 41 22 41 42 43 44 42 43 44 42 43 44 23 45 23 45 23 46 23 46 1 22 1 22 1 21 1 21 -3.7762 170.3443 77.1288 -163.0868 -46.5978 -60.2186 -179.0466 62.8748 177.2376 58.4096 -59.669 59.9296 -63.0711 178.6058 -176.9036 60.0958 -58.2274 -69.7318 53.3186 170.6743 167.6873 -69.2623 48.0934 -52.775 68.0545 -175.726 87.0033 -152.1673 -35.9478 52.5357 175.324 -68.4558 -88.7689 34.0193 150.2395 21.2773 -164.8257 159.7588 -26.3443 56.3019 -62.5832 178.8695 174.3881 55.5029 -63.0444 -68.6272 172.4876 53.9403 -55.7273 -178.0484 63.2071 69.1899 -53.1312 -171.8757 -173.8911 63.7879 -54.9566 -60.8352 176.9491 61.5814 174.0768 51.8611 -63.5066 57.9579 -64.2578 -179.6256 171.2504 -65.2627 49.8174 -66.8798 56.6071 171.6873 48.0511 171.538 -73.3819 -6.4878 172.9384 -129.8837 49.5425 114.4307 -66.1431 -162.1514 17.0527 18.4104 -162.3855 179.7372 0.1668 0.5518 -179.0186 179.9577 -0.3151 -0.8158 178.9115 51.5211 -68.062 172.3351 -59.9854 -179.5685 60.8286 172.8479 53.2648 -66.3381 0.004 -179.8745 179.581 -0.2975 0.5037 -179.7631 -179.2201 0.513 179.771 -0.3211 -0.3511 179.5569 179.976 0.0681 0.2443 -179.6636 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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= 86457 LenC2= 13376 LenP2D= 41336. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 276 RedAO= T EigKep= 6.51D-04 NBF= 276 NBsUse= 276 1.00D-06 EigRej= -1.00D+00 NBFU= 276 Using GEDIIS/GDIIS optimizer. local minimum Step number 11 out of a maximum of 260 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00157 0.00288 0.00340 0.00382 0.00414 0.00487 0.00583 0.00705 0.00734 0.00790 0.00993 0.01536 0.01650 0.01721 0.01866 0.02019 0.02070 0.02093 0.02108 0.02111 0.02119 0.02124 0.02136 0.02621 0.03269 0.03649 0.03972 0.04115 0.04288 0.04453 0.04623 0.04818 0.05038 0.05337 0.05416 0.05531 0.05585 0.05665 0.05701 0.05848 0.06024 0.06084 0.06833 0.07749 0.08244 0.08731 0.08857 0.08912 0.08971 0.09050 0.09392 0.09587 0.09851 0.11654 0.12195 0.12583 0.12920 0.13181 0.13831 0.14695 0.15825 0.15986 0.16000 0.16005 0.16017 0.16030 0.16087 0.16320 0.17900 0.21083 0.21358 0.21918 0.22001 0.22040 0.22564 0.22861 0.23779 0.24551 0.24894 0.25000 0.25012 0.25144 0.25562 0.26523 0.27160 0.27950 0.28255 0.29547 0.29963 0.30529 0.30932 0.31431 0.31605 0.31859 0.32008 0.32133 0.32147 0.32213 0.32260 0.32325 0.32385 0.32404 0.32423 0.32448 0.32468 0.32629 0.32767 0.32929 0.33010 0.33081 0.33179 0.33240 0.33463 0.33993 0.34086 0.34150 0.34166 0.34681 0.34896 0.34922 0.38459 0.41012 0.41848 0.42838 0.45109 0.45783 0.45984 0.47856 0.49871 0.54434 0.89768 0.97829 RFO step: Lambda=-1.28105484D-07. 1 2 3 0.00142529 0.00000145 0.00000000 0.00000104 0.00000044 0.00000044 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 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 D118 2.65796 2.66703 2.81594 2.38742 2.39673 2.80887 2.80915 2.81000 2.78808 2.78705 2.60596 2.91320 2.08618 2.11648 2.90964 2.11558 2.08973 2.09668 2.07710 2.08202 2.09609 2.91787 2.11516 2.09419 2.90767 2.09098 2.08708 2.88582 2.09548 2.10123 2.84512 2.68665 2.68838 2.89432 2.08310 2.08635 2.66491 2.06756 2.65885 2.06855 2.08630 2.08406 2.09055 2.65718 2.06661 2.66028 2.06670 2.00691 1.92456 1.97336 1.96217 2.00769 2.18351 2.09001 1.93268 1.90867 1.93800 1.89506 1.90647 1.88178 1.92902 1.94731 1.89706 1.90147 1.90440 1.88363 1.92257 1.90625 1.90322 1.89999 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0.00011 0.00050 0.00034 -0.00001 0.00006 -0.00006 -0.00005 0.00003 -0.00010 -0.00006 0.00002 -0.00010 -0.00004 0.00009 -0.00001 -0.00009 0.00004 -0.00005 0.00000 0.00013 0.00003 0.00066 0.00056 0.00043 0.00054 0.00044 0.00031 0.00052 0.00042 0.00029 0.00004 0.00033 0.00019 0.00019 0.00047 0.00034 0.00022 0.00050 0.00037 -0.00068 -0.00046 -0.00079 -0.00058 -0.00084 -0.00062 0.00048 0.00049 0.00026 0.00028 0.00001 0.00005 -0.00001 0.00003 -0.00008 -0.00004 -0.00006 -0.00002 -0.00012 -0.00017 -0.00019 -0.00005 -0.00009 -0.00011 -0.00011 -0.00015 -0.00017 0.00007 -0.00001 0.00003 -0.00005 0.00007 0.00001 0.00003 -0.00004 -0.00005 -0.00006 0.00003 0.00002 -0.00002 -0.00001 0.00005 0.00005 -0.00005 -0.00015 0.00008 -0.00008 -0.00009 -0.00001 0.00004 0.00002 0.00002 0.00011 0.00012 -0.00007 0.00000 -0.00007 0.00002 -0.00006 0.00000 0.00000 0.00004 0.00004 0.00000 0.00002 -0.00007 0.00003 0.00011 0.00000 0.00002 -0.00011 -0.00003 0.00011 -0.00002 -0.00003 -0.00002 -0.00008 -0.00002 0.00001 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-0.00029 -0.00051 -0.00041 -0.00050 -0.00009 -0.00004 -0.00017 0.00007 0.00012 -0.00002 -0.00013 0.00002 0.00002 -0.00032 -0.00018 -0.00018 -0.00008 -0.00008 -0.00016 -0.00111 -0.00111 -0.00119 -0.00020 -0.00004 -0.00006 0.00078 0.00093 0.00091 0.00088 0.00089 -0.00019 -0.00019 0.00032 0.00037 0.00029 0.00027 0.00032 0.00025 0.00032 0.00037 0.00030 0.00033 0.00021 0.00032 0.00037 0.00024 0.00036 0.00035 0.00023 0.00034 0.00082 0.00076 0.00072 0.00063 0.00056 0.00053 0.00050 0.00043 0.00040 0.00007 0.00089 0.00056 0.00021 0.00103 0.00071 0.00020 0.00101 0.00069 -0.00242 -0.00189 -0.00280 -0.00227 -0.00283 -0.00230 0.00124 0.00124 0.00071 0.00072 0.00008 0.00024 0.00008 0.00023 -0.00012 -0.00012 -0.00011 -0.00012 -0.00059 -0.00065 -0.00065 -0.00035 -0.00042 -0.00042 -0.00029 -0.00035 -0.00035 0.00003 -0.00007 -0.00013 -0.00022 0.00004 -0.00009 0.00005 -0.00008 -0.00010 -0.00011 -0.00001 -0.00001 0.00007 0.00008 0.00019 0.00020 2.65799 2.66676 2.81601 2.38735 2.39669 2.80888 2.80914 2.81005 2.78811 2.78708 2.60596 2.91311 2.08616 2.11638 2.90967 2.11548 2.08975 2.09665 2.07713 2.08207 2.09605 2.91784 2.11509 2.09424 2.90774 2.09100 2.08711 2.88573 2.09544 2.10136 2.84509 2.68667 2.68839 2.89423 2.08308 2.08637 2.66492 2.06759 2.65884 2.06858 2.08634 2.08409 2.09053 2.65722 2.06659 2.66029 2.06668 2.00702 1.92463 1.97337 1.96228 2.00767 2.18357 2.09004 1.93256 1.90872 1.93802 1.89501 1.90653 1.88181 1.92894 1.94740 1.89711 1.90143 1.90435 1.88367 1.92251 1.90621 1.90317 1.90004 1.93307 1.89851 1.92079 1.88877 1.90849 1.94036 1.90480 1.90029 1.96935 1.94557 1.86982 1.90544 1.90604 1.86405 1.95052 1.89764 1.94147 1.92461 1.90632 1.84019 1.98582 1.92858 1.88488 1.91032 1.90525 1.84326 2.15396 1.94271 2.18651 2.11606 2.09411 2.07287 2.14033 2.06469 2.07813 1.94078 1.80588 1.89524 1.95553 1.93824 1.92328 2.10825 2.10089 2.07403 2.11234 2.05860 2.11224 1.93697 1.92761 1.91632 1.90444 1.88874 1.88869 2.06120 2.12813 2.09385 2.05875 2.12938 2.09506 2.06708 2.06842 2.14769 0.04021 -3.10361 1.46806 -2.71282 -0.66956 -1.03177 -3.11925 1.08938 3.03788 0.95039 -1.12416 1.03871 -1.07985 3.12817 -3.02476 1.13987 -0.93530 -1.23210 0.91936 2.95280 2.85762 -1.27411 0.75933 -0.91517 1.17078 -3.03989 2.29335 -1.90390 0.16862 0.92288 3.04634 -1.16926 -2.28176 -0.15830 1.90929 -0.02948 3.10983 -3.10123 0.03808 0.94797 -1.14171 3.05485 3.04367 0.95398 -1.13264 -1.19162 3.00188 0.91526 -0.96240 -3.05485 1.13197 1.18315 -0.90930 -3.00566 -3.04749 1.14324 -0.95312 -1.00174 -3.13018 1.13410 3.10787 0.97942 -1.03948 1.07564 -1.05281 -3.07171 2.89361 -1.23250 0.77563 -1.27671 0.88037 2.88849 0.73778 2.89486 -1.38020 -0.12999 3.02925 -2.29696 0.86228 1.97660 -1.14735 -3.08038 0.05287 0.04379 -3.10614 3.13361 -0.00134 0.00042 -3.13453 -3.13669 0.00353 -0.00314 3.13708 0.97382 -1.14062 3.06115 -1.03768 3.13107 1.04965 3.08639 0.97196 -1.10946 0.00248 -3.13853 3.13754 -0.00347 0.00279 -3.13948 -3.13739 0.00352 3.13965 -0.00288 -0.00251 3.13814 3.14092 0.00026 -0.00001 -3.14066 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000105 0.000016 0.007990 0.001425 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.701610e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 1 2 2 3 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 11 11 11 12 12 12 13 13 13 15 16 16 17 17 17 18 18 19 19 20 20 20 21 21 22 22 23 14 17 14 15 7 8 11 9 10 14 9 24 25 10 26 27 28 29 30 31 12 32 33 13 34 35 15 36 37 16 18 19 20 38 39 21 40 22 41 42 43 44 23 45 23 46 1.4065 1.4113 1.4901 1.2634 1.2683 1.4864 1.4865 1.487 1.4754 1.4748 1.379 1.5416 1.104 1.12 1.5397 1.1195 1.1058 1.1095 1.0992 1.1018 1.1092 1.5441 1.1193 1.1082 1.5387 1.1065 1.1044 1.5271 1.1089 1.1119 1.5056 1.4217 1.4226 1.5316 1.1023 1.1041 1.4102 1.0941 1.407 1.0946 1.104 1.1028 1.1063 1.4061 1.0936 1.4078 1.0936 -DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 14 7 7 8 9 9 10 5 5 5 9 9 24 5 5 5 10 10 26 6 6 6 7 7 28 6 6 6 8 8 30 5 5 5 12 12 32 11 11 11 13 13 34 12 12 12 15 15 36 2 2 3 4 4 13 15 15 18 2 2 2 20 20 38 16 16 21 16 16 22 17 17 17 42 42 43 18 18 23 19 19 23 1 1 21 2 5 5 5 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 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 20 20 20 20 20 20 21 21 21 22 22 22 23 23 23 17 8 11 11 10 14 14 9 24 25 24 25 25 10 26 27 26 27 27 7 28 29 28 29 29 8 30 31 30 31 31 12 32 33 32 33 33 13 34 35 34 35 35 15 36 37 36 37 37 3 6 6 13 16 16 18 19 19 20 38 39 38 39 39 21 40 40 22 41 41 42 43 44 43 44 44 23 45 45 23 46 46 21 22 22 114.9877 110.269 113.0654 112.4242 115.0324 125.1057 119.7489 110.7341 109.3588 111.039 108.5789 109.2325 107.8178 110.5246 111.5725 108.6933 108.9464 109.1144 107.9239 110.1552 109.22 109.0467 108.8616 110.7494 108.7779 110.0433 108.2197 109.3477 111.1715 109.1482 108.8793 112.8428 111.4631 107.1457 109.1687 109.2043 106.8002 111.7617 108.7179 111.2412 110.2711 109.2238 105.4368 113.7799 110.5055 108.0041 109.4136 109.1799 105.6197 123.4125 111.315 125.2723 121.2487 119.9849 118.759 122.6349 118.2977 119.0657 111.1751 103.4879 108.5888 112.052 111.0512 110.1951 120.793 120.3766 118.8293 121.03 117.95 121.02 110.9831 110.4374 109.7934 109.115 108.22 108.2193 118.1036 121.9324 119.964 117.9596 122.0069 120.0336 118.4369 118.5153 123.0479 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 17 17 14 14 14 8 8 8 11 11 11 7 7 7 11 11 11 7 7 7 8 8 8 10 10 10 14 14 14 9 9 9 14 14 14 9 9 10 10 5 5 5 24 24 24 25 25 25 5 5 5 26 26 26 27 27 27 5 5 5 32 32 32 33 33 33 11 11 11 34 34 34 35 35 35 12 12 36 36 37 37 4 4 13 13 15 15 19 19 15 15 18 18 2 2 2 38 38 38 39 39 39 16 16 40 40 16 16 41 41 18 18 45 45 19 19 46 2 2 2 2 2 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 15 15 15 15 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 18 18 18 18 19 19 19 19 21 21 21 21 22 22 22 14 14 17 17 17 7 7 7 7 7 7 8 8 8 8 8 8 11 11 11 11 11 11 9 9 9 9 9 9 10 10 10 10 10 10 14 14 14 14 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 15 15 15 15 15 15 16 16 16 16 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 23 23 23 3 6 20 38 39 9 24 25 9 24 25 10 26 27 10 26 27 12 32 33 12 32 33 7 28 29 7 28 29 8 30 31 8 30 31 2 3 2 3 6 28 29 6 28 29 6 28 29 6 30 31 6 30 31 6 30 31 13 34 35 13 34 35 13 34 35 15 36 37 15 36 37 15 36 37 4 16 4 16 4 16 18 19 18 19 21 40 21 40 22 41 22 41 42 43 44 42 43 44 42 43 44 23 45 23 45 23 46 23 46 1 22 1 22 1 21 1 2.2919 -177.8361 84.2647 -155.2732 -38.1942 -59.0985 -178.7085 62.4337 174.0868 54.4769 -64.3809 59.5189 -61.8685 179.2408 -173.3097 65.3029 -53.5878 -70.5867 52.6748 169.1822 163.748 -72.9906 43.5169 -52.4306 67.085 -174.1639 131.4626 -109.0218 9.7293 52.8885 174.545 -66.9899 -130.7797 -9.1232 109.342 -1.7396 178.1294 -177.6763 2.1927 54.2965 -65.4365 175.0132 174.3737 54.6406 -64.9097 -68.2933 171.9736 52.4233 -55.1605 -175.042 64.8389 67.7688 -52.1127 -172.2318 -174.6285 65.49 -54.6292 -57.4422 -179.3896 64.9379 178.0318 56.0844 -59.5881 61.6009 -60.3464 -176.019 165.7876 -70.6677 44.4079 -73.1624 50.3823 165.458 42.2604 165.8051 -79.1193 -7.3094 173.6713 -131.4456 49.5351 113.4133 -65.6061 -176.5637 2.9581 2.4684 -178.0098 179.5377 -0.0906 0.0195 -179.6089 -179.7125 0.2094 -0.1732 179.7486 55.8295 -65.3151 175.4286 -59.4345 179.4209 60.1646 176.8537 55.709 -63.5472 0.1408 -179.8204 179.7748 -0.1864 0.1577 -179.8738 -179.7617 0.2067 179.8946 -0.1589 -0.1434 179.8031 179.9574 0.0109 -0.0117 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 299.1919031999998 AuxInfo=1/0/N:20,17,12,13,18,19,21,22,11,7,8,9,10,16,23,15,14,1,5,6,4,3,2/E:(5,6)(7,8)(10,11)(12,13)/CRV:5.3,6.3,7.3,8.3,14.3,15.3,16.3,17.3,21.1,22.1/rA:46FOO1O1NNCCCCCCCC3C3C3CC3C3CC3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s5;s5;s6s7;s6s8;s5;s11;s12;s2s3s6;s4s13;s15;s2;s16;s16;s17;s18;s19;s1s21s22;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s17;s17;s18;s19;s20;s20;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 12.625037 0.000000 13.068732 2.286331 0.000000 6.265562 8.268451 9.214574 0.000000 9.031218 4.495930 4.630552 4.831820 0.000000 10.833265 2.294616 2.342852 7.183651 2.911282 0.000000 9.646350 3.469404 4.306169 4.953892 1.500510 2.510819 0.000000 10.048489 4.261549 3.666690 6.287805 1.501769 2.515037 2.463018 0.000000 9.964426 2.663350 3.641828 5.961423 2.483136 1.489787 1.541485 2.911852 0.000000 10.362422 3.634191 2.845179 7.117619 2.485257 1.492041 2.910315 1.542093 2.475548 0.000000 8.951176 5.624969 5.760456 4.274954 1.501844 4.327879 2.477962 2.463149 3.831161 3.822814 0.000000 7.920518 6.492749 7.002046 2.764071 2.503947 5.285484 3.059760 3.821515 4.410476 4.974379 1.536907 0.000000 6.463626 7.190911 7.610356 2.391068 3.011553 5.638987 3.764807 4.285855 4.760451 5.188511 2.545849 1.531784 0.000000 12.215086 1.383589 1.215208 8.229103 3.894759 1.410266 3.308670 3.280093 2.501570 2.456534 5.122707 6.200389 6.786889 0.000000 5.593828 8.133781 8.834026 1.214498 4.330508 6.747450 4.750137 5.702219 5.659752 6.487705 3.883601 2.520620 1.509612 7.907493 0.000000 4.096927 9.194421 9.803014 2.357935 5.395427 7.624200 5.918956 6.651732 6.599238 7.272097 5.111120 3.899826 2.567682 8.891821 1.498036 0.000000 14.081741 1.464740 2.719635 9.577601 5.839496 3.644662 4.821838 5.473922 4.124713 4.868271 6.856956 7.772494 8.576980 2.423676 9.514200 10.618513 0.000000 3.606169 9.241691 9.616779 3.616306 5.431744 7.430506 6.134073 6.485193 6.589476 6.924984 5.391398 4.494830 2.976619 8.779531 2.544893 1.402704 10.699446 0.000000 3.603398 10.367252 11.113980 2.789759 6.702179 8.917834 7.107638 8.007475 7.806876 8.643250 6.319742 4.973638 3.822221 10.162420 2.483840 1.407043 11.768599 2.432099 0.000000 14.705446 2.441330 3.096071 9.813415 6.031681 4.370718 5.123558 5.586417 4.854039 5.335897 6.781883 7.795468 8.808313 3.090101 9.812442 11.036388 1.514025 11.214800 12.181469 0.000000 2.345688 10.441042 10.769956 4.775875 6.746862 8.572403 7.453133 7.713473 7.780681 8.037841 6.755627 5.882200 4.363941 9.953033 3.820706 2.430568 11.904451 1.396505 2.813487 12.492230 0.000000 2.346597 11.461977 12.141263 4.178826 7.817928 9.905074 8.282968 9.045235 8.848706 9.575086 7.525204 6.259612 4.986162 11.206582 3.780953 2.435707 12.886159 2.819406 1.395147 13.377480 2.460453 0.000000 1.332665 11.461165 11.951095 4.960326 7.799384 9.716892 8.396358 8.880216 8.801988 9.273016 7.673994 6.602980 5.163125 11.077784 4.261258 2.764271 12.914491 2.395111 2.390589 13.485059 1.398707 1.398270 0.000000 9.055419 4.224670 5.353476 4.047884 2.127490 3.460515 1.113478 3.417986 2.178716 3.904779 2.690290 2.660958 3.326018 4.289655 4.016199 5.240794 5.542914 5.647614 6.317097 5.876545 6.975321 7.535173 7.782930 0.000000 10.636573 3.133451 4.064832 5.559912 2.190541 2.843023 1.111314 2.784792 2.187475 3.364644 2.778239 3.516974 4.536512 3.159184 5.511606 6.792930 4.291978 7.113865 7.927339 4.324346 8.461228 9.164195 9.362918 1.786521 0.000000 11.029083 4.053540 3.326072 6.857929 2.192216 2.850409 2.787241 1.111587 3.371322 2.186807 2.763175 4.242566 5.008379 3.130607 6.408722 7.486031 5.066840 7.440726 8.800974 4.904866 8.708019 9.908254 9.830665 3.798770 2.649827 0.000000 9.777994 5.325025 4.455201 6.498010 2.129190 3.460436 3.417259 1.111652 3.901441 2.175065 2.671541 4.016646 4.277613 4.247671 5.768551 6.582327 6.499689 6.285756 7.957980 6.561669 7.445110 8.917241 8.657274 4.239662 3.797512 1.786463 0.000000 9.093334 3.602586 4.424241 5.685970 2.760782 2.104941 2.193025 3.336550 1.114659 2.757961 4.137667 4.490683 4.473903 3.352315 5.258646 5.991533 5.048382 5.843938 7.199647 5.905430 6.943869 8.132804 7.986480 2.493617 3.110778 4.061410 4.130517 0.000000 10.595322 2.230224 3.870073 6.387842 3.456279 2.140509 2.194394 3.916321 1.113562 3.435473 4.661318 5.098656 5.541987 2.655086 6.261010 7.232630 3.585793 7.332388 8.339412 4.466007 8.504274 9.398264 9.437640 2.544957 2.497589 4.192422 4.955249 1.795766 0.000000 11.239890 3.932170 2.455973 8.178288 3.458388 2.140375 3.911341 2.194701 3.433769 1.114493 4.648429 5.925799 6.170813 2.574974 7.521083 8.273824 4.930681 7.852106 9.660450 5.321415 8.912647 10.558536 10.190697 4.955566 4.178903 2.490898 2.545700 3.768373 4.263940 0.000000 9.549974 4.394782 3.765397 6.938147 2.769563 2.105396 3.342330 2.194712 2.760390 1.114194 4.136654 5.073345 4.951367 3.315043 6.179962 6.759383 5.692360 6.240538 8.138786 6.320868 7.247777 8.953329 8.528353 4.143626 4.061635 3.110610 2.488034 2.573625 3.768736 1.797717 0.000000 9.950280 5.499181 5.676268 4.855757 2.188637 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9.108552 4.917774 4.992161 4.838683 0.000000 10.640180 2.304003 2.347314 7.079076 2.870588 0.000000 9.670557 3.976096 4.703633 4.948708 1.486389 2.474000 0.000000 10.051548 4.661329 4.069126 6.281031 1.486541 2.470314 2.439278 0.000000 9.849384 2.742887 3.708549 5.883170 2.491654 1.475387 1.541596 2.906225 0.000000 10.219518 3.690141 2.851613 7.054755 2.487069 1.474841 2.905504 1.539716 2.488646 0.000000 9.102775 6.241909 6.314202 4.323875 1.486987 4.296736 2.480392 2.471304 3.835520 3.825261 0.000000 8.088629 7.076196 7.486601 2.828484 2.525456 5.276287 3.118274 3.835152 4.447294 4.980423 1.544070 0.000000 6.616869 7.454698 7.785263 2.439287 3.009651 5.544914 3.767478 4.252556 4.722468 5.116705 2.552120 1.538672 0.000000 11.831940 1.411330 1.263366 8.367249 4.198888 1.379013 3.656098 3.606514 2.533488 2.468846 5.571007 6.599032 6.918989 0.000000 5.711740 8.301067 8.923649 1.268296 4.323906 6.616411 4.740041 5.664025 5.575739 6.386135 3.915438 2.567979 1.527112 7.955823 0.000000 4.207014 9.145350 9.683937 2.404985 5.391117 7.445955 5.891265 6.600242 6.476838 7.130112 5.156201 3.958115 2.609828 8.765736 1.505570 0.000000 13.601955 1.490132 2.752871 9.992622 6.346942 3.661230 5.416936 5.946511 4.232510 4.913142 7.642651 8.529356 8.942671 2.447268 9.783815 10.613554 0.000000 3.696334 9.225301 9.470598 3.702921 5.494902 7.382035 6.222225 6.467632 6.637191 6.861063 5.425046 4.537091 3.010834 8.684164 2.568401 1.421716 10.672781 0.000000 3.693971 10.138091 10.871060 2.818699 6.661942 8.611111 6.987439 7.935051 7.528627 8.422494 6.403799 5.077796 3.899830 9.892606 2.514228 1.422631 11.581731 2.451599 0.000000 14.699365 2.493018 3.308873 10.596658 6.787971 4.370678 5.847089 6.298973 4.979528 5.523686 7.916824 8.912336 9.552653 3.205976 10.471973 11.449171 1.531609 11.586666 12.449664 0.000000 2.416418 10.261020 10.466347 4.866548 6.805320 8.478223 7.516117 7.688860 7.781794 7.940410 6.808776 5.945970 4.420872 9.725816 3.857747 2.462266 11.669296 1.410210 2.834969 12.678529 0.000000 2.418812 11.096160 11.759480 4.225395 7.785225 9.576507 8.165594 8.967904 8.561264 9.333832 7.616617 6.369892 5.072379 10.827769 3.820533 2.463164 12.513504 2.838852 1.407003 13.478444 2.473446 0.000000 1.406532 11.122450 11.544411 5.035771 7.810868 9.484886 8.361761 8.825353 8.640811 9.087652 7.753171 6.697244 5.242668 10.721188 4.305295 2.800483 12.525190 2.415377 2.412211 13.554300 1.406120 1.407760 0.000000 9.144603 4.653743 5.684454 4.058714 2.125074 3.415580 1.103957 3.396714 2.163261 3.897206 2.688760 2.736241 3.369370 4.559176 4.045882 5.262695 6.087432 5.811127 6.225863 6.563544 7.113198 7.458039 7.809343 0.000000 10.717449 3.934641 4.684323 5.633842 2.158480 2.793602 1.119993 2.732163 2.183662 3.335145 2.798888 3.620483 4.581825 3.705043 5.570683 6.829133 5.241371 7.228826 7.897596 5.378733 8.554974 9.130871 9.387000 1.797157 0.000000 11.082093 4.644002 4.002575 6.891096 2.164927 2.780730 2.735360 1.119517 3.328549 2.177931 2.802780 4.290588 5.014387 3.641974 6.417024 7.482683 5.798673 7.456123 8.789904 5.876841 8.718664 9.891951 9.825462 3.746802 2.549813 0.000000 9.825714 5.657967 4.772942 6.501596 2.118115 3.418942 3.393022 1.105839 3.902030 2.169955 2.660202 4.002813 4.242803 4.500301 5.737270 6.552469 6.900842 6.251341 7.946013 7.260800 7.420615 8.906129 8.642369 4.224364 3.737810 1.799500 0.000000 8.907266 3.390276 4.274400 5.515268 2.776565 2.117915 2.171049 3.352744 1.109518 2.804957 4.116907 4.474038 4.385647 3.174451 5.091581 5.788233 4.840123 5.862460 6.805120 5.803766 6.912480 7.735390 7.750905 2.448946 3.093350 4.044354 4.164032 0.000000 10.504975 2.251066 3.897171 6.341203 3.445843 2.107924 2.187530 3.876050 1.099155 3.416141 4.656488 5.154152 5.531712 2.635055 6.215737 7.147082 3.660038 7.434580 8.072372 4.399833 8.555491 9.120044 9.305774 2.539727 2.477657 4.097867 4.922522 1.795635 0.000000 11.092701 3.905104 2.369138 8.119334 3.448104 2.098838 3.878638 2.193156 3.411559 1.101756 4.652778 5.930126 6.104637 2.514431 7.424640 8.137543 4.874052 7.778597 9.453756 5.372208 8.805989 10.327710 10.005861 4.921198 4.108761 2.477039 2.558400 3.795546 4.196437 0.000000 9.342628 4.247504 3.501267 6.829642 2.770390 2.118829 3.348066 2.172892 2.805833 1.109204 4.104465 5.038203 4.834520 3.121282 6.024511 6.558386 5.488292 6.131098 7.846802 6.311094 7.102048 8.639187 8.279502 4.153801 4.046500 3.091485 2.460770 2.667943 3.800613 1.798629 0.000000 10.122866 6.317346 6.448962 4.910304 2.163782 4.594700 2.715259 2.864471 4.184363 4.283344 1.119297 2.184476 3.512870 5.728384 4.735216 6.081899 7.633748 6.469249 7.249305 7.694548 7.865754 8.522401 8.754690 2.964901 2.567085 2.745047 3.185856 4.703837 4.839988 4.993850 4.796325 0.000000 9.073930 6.903696 6.622826 4.887618 2.100196 4.793078 3.402561 2.562636 4.590530 3.989936 1.108196 2.176685 2.803652 6.050591 4.280640 5.345765 8.273852 5.392137 6.669839 8.546048 6.719279 7.788945 7.773700 3.730274 3.722006 2.948787 2.269892 4.797387 5.512192 4.669573 4.179752 1.788285 0.000000 8.387127 8.059182 8.410648 3.022634 3.461334 6.268349 4.088153 4.619995 5.492605 5.901565 2.169112 1.106499 2.184395 7.567859 2.937754 4.298522 9.488132 4.956242 5.305977 9.768502 6.328488 6.605932 7.004780 3.705032 4.408296 4.939172 4.649507 5.573722 6.163320 6.782467 6.002826 2.473341 2.496498 0.000000 8.358694 6.774483 7.527187 2.512913 2.846087 5.259598 2.874754 4.276432 4.198895 5.273184 2.199908 1.104436 2.169413 6.516689 2.687758 4.168820 8.208888 4.978339 5.093464 8.581794 6.362453 6.452025 6.955587 2.163822 3.315168 4.642249 4.685346 4.268750 4.702305 6.275825 5.395436 2.533702 3.103952 1.759171 0.000000 6.450425 8.164975 8.214259 3.208059 3.504714 6.099171 4.551043 4.482789 5.485983 5.418872 2.897739 2.189174 1.108880 7.475354 2.165040 2.812268 9.639973 2.837280 4.159366 10.235613 4.174153 5.171071 5.138749 4.328736 5.319542 5.268010 4.191236 5.149052 6.388536 6.302592 5.070088 3.880145 2.706613 2.473765 3.084468 0.000000 6.628763 6.624967 6.920868 3.112539 2.514496 4.694506 3.256716 3.687549 3.920825 4.282854 2.652199 2.159053 1.111925 6.060802 2.164296 2.923626 8.109420 3.020588 4.251679 8.833598 4.365765 5.299661 5.307644 3.007690 4.233137 4.593523 3.764547 3.445257 4.795704 5.300948 3.878157 3.709335 2.954417 3.074738 2.614185 1.769169 0.000000 13.673299 2.049848 3.751550 10.133924 6.920320 4.331633 5.853769 6.708887 4.607226 5.680691 8.215360 8.947159 9.309811 3.281477 10.003429 10.790462 1.102331 10.917547 11.652938 2.197437 11.868056 12.554288 12.626936 6.361345 5.741555 6.636581 7.695952 5.089154 3.851716 5.771440 6.145140 8.234428 8.927955 9.928012 8.518857 10.084305 8.471108 0.000000 13.761106 2.118562 2.423275 10.572338 6.729079 3.894026 5.989343 6.151667 4.722042 4.938864 8.089362 9.047328 9.345617 2.563674 10.245989 10.978733 1.104051 10.898477 11.992745 2.186221 11.825344 12.849998 12.744294 6.738926 5.913262 6.072150 6.999207 5.206718 4.342562 4.715514 5.420378 8.164342 8.607739 10.027415 8.832962 9.958733 8.445943 1.809515 0.000000 4.574316 8.648188 8.676679 4.061497 4.778735 6.669845 5.684487 5.595757 6.093250 5.997340 4.775458 4.156026 2.646223 7.976537 2.805683 2.188956 10.089271 1.094106 3.448586 10.969953 2.161888 3.932911 3.405251 5.452174 6.682693 6.609421 5.283944 5.373889 6.990871 6.858636 5.255429 5.865300 4.613252 4.650097 4.763578 2.280581 2.481216 10.426716 10.258067 0.000000 4.595750 10.272455 11.187574 2.450347 6.891491 8.876869 7.050279 8.260293 7.682666 8.818331 6.543110 5.103959 4.192459 10.140632 2.673580 2.163760 11.704297 3.432230 1.094627 12.503025 3.929216 2.182946 3.417877 6.171761 7.872373 9.025450 8.369666 7.046157 8.116951 9.882341 8.349429 7.264183 6.935210 5.246599 4.929114 4.615426 4.660775 11.726434 12.206307 4.339739 0.000000 14.642441 2.731604 4.003409 10.160933 6.638685 4.539153 5.550005 6.338957 4.866396 5.776477 7.649394 8.553792 9.311210 3.615899 10.160457 11.224459 2.185340 11.494626 12.169826 1.104022 12.640712 13.262678 13.449994 6.153840 4.960015 5.856190 7.363877 5.766846 4.156711 5.787473 6.607214 7.328282 8.376124 9.361836 8.121075 10.060920 8.680956 2.552398 3.105485 10.938084 12.130878 0.000000 14.740647 2.797533 2.826049 10.630564 6.483735 4.157681 5.734238 5.795100 5.004665 5.087164 7.563546 8.702523 9.384127 3.008879 10.431468 11.432665 2.177546 11.502141 12.519564 1.102838 12.622066 13.563313 13.579543 6.579973 5.207690 5.266418 6.680693 5.891752 4.638894 4.774949 5.968397 7.304671 8.084807 9.514304 8.491378 9.974013 8.689649 3.107237 2.506207 10.805329 12.620059 1.797925 0.000000 15.681524 3.445767 4.106421 11.659013 7.889348 5.414244 6.946507 7.364061 6.040800 6.536456 9.019738 10.015430 10.648496 4.179613 11.548496 12.505572 2.171908 12.632213 13.484563 1.106269 13.695898 14.492558 14.561663 7.639995 6.471726 6.926144 8.299397 6.816675 5.421181 6.303463 7.292065 8.780266 9.637544 10.868090 9.668393 11.333065 9.915006 2.540075 2.548042 12.020248 13.532121 1.790655 1.789687 0.000000 2.638026 10.538455 10.540027 5.849288 7.195790 8.704941 8.010652 7.901277 8.170396 8.049007 7.290551 6.609558 5.076714 9.907152 4.759111 3.463971 11.908626 2.194554 3.928185 12.958184 1.093604 3.453196 2.170071 7.734884 9.063465 8.966538 7.532953 7.279047 9.000225 8.821511 7.131578 8.381642 7.081446 7.020562 7.121429 4.693820 4.898857 12.149759 11.965206 2.516403 5.022595 13.009128 12.857055 13.956401 0.000000 2.642469 11.931645 12.708959 4.897739 8.766741 10.515081 9.057570 9.989810 9.439868 10.344577 8.578134 7.268880 6.051137 11.742780 4.705881 3.464919 13.328502 3.932143 2.192460 14.305105 3.453477 1.093649 2.172328 8.285376 10.000729 10.894696 9.963910 8.610488 9.925860 11.353086 9.659488 9.440211 8.795168 7.454548 7.261183 6.193813 6.311141 13.305742 13.694510 5.026099 2.550787 14.054076 14.441310 15.303455 4.337882 0.000000 0.4801477 0.0761607 0.0726980 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= 254 255 255 255 255 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 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= 86457 LenC2= 13256 LenP2D= 40789. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 276 RedAO= T EigKep= 6.83D-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= 254 254 254 254 254 MxSgAt= 46 MxSgA2= 46. 1 Closed 1 0 1 -1094.79943804034 -1094.94184973859 -0.142411698247 -1095.07488991369 -0.133040175106 -1094.29631825421 0.778571659478 -1095.16290633062 -0.866588076407 -1095.22671659412 -0.063810263495 -1095.23412739779 -0.007410803671 -1095.23433190921 -0.000204511426 -1095.23434815108 -0.000016241866 -1095.23416891890 0.000179232178 -1095.23417150481 -0.000002585910 -1095.23417155009 -0.000000045276 -1095.23417404180 -0.000002491713 -1095.23417419314 -0.000000151342 -1095.23417419972 -0.000000006578 -1095.23417419986 -0.000000000141 -1095.23417419992 -0.000000000059 -1095.23417419992 0.000000000007 -1095.23417420 18 1.090728650657e+03 -6.281700514094e+03 2.234418633585e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 250482 IEndB= 250482 NGot= 402653184 MDV= 402495795 LenX= 402495795 LenY= 402419178 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. 8.12710769e-02 4.13135265e-01 -2.27785801e-02 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 9 8 8 8 7 7 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 -0.048292854 -0.017777815 -0.028821542 -0.012881743 -0.007611979 0.009519837 0.043729555 0.031705438 -0.038124973 0.001244897 -0.004029746 0.076393708 0.009823243 0.012885188 0.006502779 0.004341330 0.017482754 0.010548254 -0.011313769 -0.005081954 -0.004806472 -0.009422779 -0.006254601 -0.004119255 -0.002139425 -0.014364250 0.000953675 0.002497076 -0.005910385 -0.012848520 -0.005182158 -0.003719866 -0.005106622 0.002070823 0.001297055 0.005351838 0.010434212 0.000428888 -0.004800347 -0.047927572 -0.030435901 0.015332993 -0.005395392 0.002725693 -0.068086340 0.005564765 0.002216760 0.007732570 -0.000976385 -0.007748814 0.003452093 0.006985515 0.002048977 -0.007362871 -0.003431778 0.000404507 0.010228580 0.005976473 0.009955383 -0.000618076 0.002682365 -0.000567344 -0.003813103 -0.001189016 0.000619974 0.005507429 0.030630967 0.011056994 0.016883498 0.004902623 -0.000440615 -0.003867499 0.003877062 0.003674221 -0.000411081 0.002632872 0.000139534 0.004059270 0.000752141 -0.002403423 0.001909674 0.001766552 0.004938163 0.002751118 -0.001814460 0.006505124 -0.006693413 -0.003465842 -0.003366436 0.006668970 0.001912044 0.004080177 0.003723329 0.004416366 -0.000641748 0.001436270 0.001110638 -0.002786956 0.000778890 0.000365887 -0.000557980 -0.000735837 -0.001693015 0.003641055 -0.002566535 -0.001582102 -0.000383580 -0.000145008 -0.000153411 0.002722080 0.002209680 0.007770676 0.001355596 -0.000284072 0.002486796 0.000204414 0.001477932 0.001476362 0.000580984 -0.000778490 0.001630345 0.000199755 -0.001023624 -0.003683507 -0.001213010 0.004754964 0.000332705 -0.000926123 -0.001787584 0.005620967 -0.002190641 0.002670717 -0.002646151 -0.001471025 -0.002923330 -0.003843896 -0.000984524 -0.001123472 0.076393708 0.013827870 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1095.25568369883 -1095.25570615470 -0.000022455873 -1095.25579872050 -0.000092565805 -1095.25579345962 0.000005260879 -1095.25580224353 -0.000008783904 -1095.25580300656 -0.000000763027 -1095.25580328164 -0.000000275086 -1095.25580328938 -0.000000007740 -1095.25580328982 -0.000000000434 -1095.25580328991 -0.000000000095 -1095.25580328991 0.000000000000 -1095.25580329 11 1.089950621534e+03 -6.228572587631e+03 2.208329030474e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 250482 IEndB= 250482 NGot= 402653184 MDV= 402495795 LenX= 402495795 LenY= 402419178 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 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 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 -24.287011 -18.790497 -18.757482 -18.733955 -14.031665 -14.001513 -10.033703 -10.008661 -9.993949 -9.949151 -9.937633 -9.934853 -9.934516 -9.933659 -9.933341 -9.932816 -9.930504 -9.929938 -9.928354 -9.928248 -9.907317 -9.899487 -9.887140 -1.115961 -0.995438 -0.952089 -0.913614 -0.875447 -0.837669 -0.806457 -0.729198 -0.709769 -0.706476 -0.705849 -0.693474 -0.665809 -0.629027 -0.597886 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22.368908 22.460692 22.485871 22.502885 22.543044 22.549223 22.557446 22.568814 22.603749 22.619602 22.634456 22.660361 22.668709 22.675804 22.683612 22.754034 31.500009 31.529683 41.527026 41.539130 41.562355 52.975880 37.167844 29.116386 29.117172 29.117769 22.046269 22.049427 15.959463 15.957605 15.955919 15.959937 15.954499 15.957510 15.954208 15.957407 15.953522 15.954266 15.954591 15.957666 15.957464 15.958473 15.955251 15.957102 15.956878 3.670021 2.397358 2.612381 2.727477 1.844728 1.906421 1.572114 1.513981 1.621244 1.641379 1.555354 1.567885 1.606942 1.659667 1.491567 1.745391 1.532936 1.639985 1.549750 1.406867 1.300780 1.795940 1.797414 1.514720 1.467083 1.290308 1.521622 1.294656 1.162831 1.255448 1.312805 1.228054 1.630356 1.380365 1.589541 1.425896 1.527514 1.878481 1.727292 1.323410 1.744796 1.534271 1.451988 1.561964 1.863953 1.368945 1.477169 1.442251 1.301758 1.411031 1.827131 1.601396 1.674909 1.423975 1.313744 1.819088 1.151544 2.321565 1.714717 2.436977 2.329949 1.961323 1.676277 1.853365 1.396911 1.870791 2.363045 2.427485 2.167122 1.262170 1.315441 1.220493 1.493232 1.299922 1.788022 1.481291 1.331245 1.143572 1.325248 1.312081 1.217231 1.403277 1.424252 1.288409 1.338896 1.657811 1.371693 1.382994 1.296232 1.442076 0.980928 1.362753 1.133015 1.340536 1.454101 1.306046 1.362819 1.200321 1.425044 1.425813 1.309717 1.339735 1.469909 1.659920 1.702207 1.527334 1.412154 1.623330 1.487945 1.396236 1.442162 1.342626 1.646950 1.811654 1.537901 1.431461 1.306518 1.536327 1.682276 1.319214 1.692305 1.554493 1.532208 1.895873 2.080839 1.922338 1.614221 1.581515 1.914260 1.772608 2.002722 1.722840 1.703506 1.955848 2.122737 1.941808 1.765184 1.788231 2.422207 1.952414 2.388998 1.934035 2.058676 2.218328 2.599241 2.399304 2.265942 1.720864 2.030803 1.850618 1.907920 2.057213 1.893964 2.440760 2.311161 2.680904 2.318383 2.089532 2.135567 2.495806 3.369713 2.255330 2.575167 2.102207 2.299805 2.241215 2.119670 2.471732 2.335164 2.406978 2.545945 2.636841 2.531709 2.417880 2.631596 2.646395 2.725282 2.720478 2.666429 2.789446 2.826994 3.193532 2.821605 2.761613 2.794141 2.967240 2.912881 2.869596 2.986112 2.835086 2.919999 2.965659 2.881807 2.896566 2.904645 2.923040 2.990663 3.046016 2.881706 2.775227 2.628579 2.613228 2.608051 2.603750 3.099437 2.722135 2.707079 2.821325 2.818841 2.705356 2.861783 2.736823 2.834272 2.752299 2.769508 2.756387 2.911902 2.731199 2.778424 2.956531 2.913200 2.915148 3.474773 3.366398 2.971339 3.788929 5.134023 5.155921 5.263957 6.417556 57.408165 57.395142 57.410426 57.404936 57.405542 57.407872 57.409489 57.410752 57.409262 57.384489 57.380681 57.395164 57.388238 57.394943 57.390545 57.380822 57.380979 80.073160 80.073294 105.847593 105.844760 105.842995 135.435123 1.089950621534D+03 PT6106.300S 2017-11-16T14:55:57.000+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 43 44 45 46 F O O O N N 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 -0.163351 -0.293659 -0.254325 -0.188176 -0.097944 -0.132771 -0.354223 -0.358080 -0.422113 -0.426017 -0.352396 -0.448353 -0.512545 0.295550 0.114532 0.299413 -0.249754 -0.307842 -0.327349 -0.686813 -0.417139 -0.398213 0.342131 0.219087 0.208263 0.208533 0.214440 0.217007 0.246755 0.246373 0.223469 0.204831 0.198047 0.224058 0.229726 0.236860 0.261623 0.214973 0.226235 0.252272 0.277221 0.222296 0.265403 0.219040 0.260365 0.262559 0.00000 -14.00151 -10.03370 -10.00866 -9.99395 -9.94915 -9.93763 -9.93485 -9.93452 -9.93366 -9.93334 -9.93282 -9.93050 -9.92994 -9.92835 -9.92825 -9.90732 -9.89949 -9.88714 -1.11596 -0.99544 -0.95209 -0.91361 -0.87545 -0.83767 -0.80646 -0.72920 -0.70977 -0.70648 -0.70585 -0.69347 -0.66581 -0.62903 -0.59789 -0.58774 -0.58234 -0.57217 -0.54656 -0.53057 -0.50736 -0.49136 -0.48692 -0.47391 -0.45367 -0.44293 -0.43753 -0.42974 -0.42419 -0.42127 -0.41580 -0.41324 -0.40635 -0.40448 -0.40349 -0.39910 -0.38920 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5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 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 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 1 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 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 1.13099 0.86132 1.02657 0.91640 1.24735 1.31716 1.35101 0.41978 0.46471 0.46187 1.13237 0.85935 0.94579 0.89835 1.09035 1.18409 1.14783 0.31671 0.38373 0.35771 1.13251 0.85921 0.96960 0.85887 1.14857 1.14269 1.09530 0.34758 0.42632 0.33032 1.13254 0.85916 0.97555 0.86886 1.23501 1.07210 1.05758 0.42957 0.38427 0.21275 1.15942 0.83088 0.82994 0.76268 1.03131 1.01307 0.96091 0.21325 0.19237 0.10780 1.15913 0.83118 0.81667 0.67545 0.96879 1.11881 1.00994 0.07187 0.33511 0.15600 1.17432 0.81419 0.73135 0.62700 0.91859 0.86996 0.84767 0.16603 0.08366 0.11183 1.17433 0.81418 0.73264 0.62119 0.86553 0.89425 0.87167 0.14051 0.10874 0.12299 1.17429 0.81420 0.73175 0.64406 0.87299 0.90880 0.86381 0.11897 0.12340 0.14417 1.17429 0.81419 0.73100 0.64267 0.94973 0.85532 0.84057 0.16272 0.10621 0.11418 1.17435 0.81418 0.73087 0.63103 0.87286 0.82371 0.92595 0.10704 0.10265 0.16409 1.17426 0.81418 0.72089 0.64553 0.85636 0.90864 0.90223 0.09379 0.18766 0.14310 1.17422 0.81414 0.72188 0.65645 0.88592 0.90462 0.90153 0.10337 0.18044 0.16388 1.17450 0.81440 0.79736 0.13693 0.86405 0.79698 0.81276 0.05558 0.14242 0.09143 1.17465 0.81373 0.79015 0.36816 0.85801 0.73520 0.85763 0.09397 0.13582 0.05408 1.17436 0.81386 0.75196 0.48067 0.87700 0.82063 0.90786 -0.01741 0.14819 -0.25090 1.17445 0.81420 0.75110 0.59785 0.69812 0.89211 0.98027 0.04854 0.13332 0.15724 1.17440 0.81399 0.75356 0.57074 0.89004 0.79448 0.92141 0.15042 0.19476 0.04551 1.17441 0.81401 0.75646 0.55576 0.86057 0.77429 0.96508 0.07278 0.16089 0.18532 1.17424 0.81440 0.72822 0.67159 0.89350 0.90136 0.92166 0.16663 0.18283 0.21123 1.17434 0.81411 0.74891 0.54980 0.86940 0.81871 0.94608 0.09112 0.19666 0.17749 1.17434 0.81412 0.74980 0.55621 0.90901 0.82510 0.89858 0.17822 0.21399 0.05213 1.17457 0.81395 0.78588 0.32464 0.78087 0.78665 0.90506 0.03827 0.14115 -0.08343 0.51591 0.26009 0.50946 0.29753 0.50967 0.29683 0.51505 0.27188 0.51184 0.27296 0.50897 0.23472 0.50696 0.23951 0.51212 0.27005 0.51231 0.28749 0.51592 0.28830 0.51213 0.26578 0.51169 0.25129 0.50934 0.26416 0.49945 0.22976 0.51660 0.26741 0.51016 0.25467 0.51671 0.22955 0.50832 0.20741 0.50908 0.26998 0.50790 0.23987 0.50735 0.27919 0.50912 0.23156 0.50886 0.22945 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 F O O O N N 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 -0.197159 -0.316273 -0.310969 -0.227401 -0.101611 -0.142956 -0.344600 -0.346032 -0.396438 -0.390874 -0.346735 -0.446649 -0.506447 0.313584 0.118588 0.293777 -0.247194 -0.309313 -0.319572 -0.665640 -0.386617 -0.371492 0.332397 0.224003 0.193007 0.193508 0.213066 0.215198 0.256301 0.253525 0.217824 0.200204 0.195780 0.222090 0.237018 0.226499 0.270793 0.215984 0.235175 0.253741 0.284268 0.220941 0.252232 0.213461 0.259320 0.261690 0.00000 1.07680476e-01 4.75106868e-01 -5.58357846e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.2737 1.2076 -0.1419 1.2463 -152.7255 -131.9838 -140.3986 -3.9344 13.6396 -7.7765 -11.0229 9.7188 1.3041 -3.9344 13.6396 -7.7765 16.7329 23.5283 -24.1961 27.4041 -15.5622 133.0889 -15.3743 2.3188 6.1844 11.4909 -15854.5970 -1691.3696 -1256.1849 -311.4380 -247.2891 64.9319 -142.7169 -214.0359 -151.7080 -2819.6441 -2946.5152 -503.2049 -318.5555 -134.3874 87.5831 0 -1095.2558033 4.21E-9 2.728E-5 -8.1952528,7.2257174,0.9695354,-2.9251086,10.1406851,-5.7816568 C01 [X(C17H23F1N2O3)] 0.1076805 0.4751069 -0.0558358 @ 0.000012088 0.000011751 0.000013015 -0.000028171 0.000026836 -0.000069059 -0.000052136 -0.000012867 0.000099105 0.000029358 -0.000017317 -0.000102809 0.000020666 -0.000015741 -0.000028935 0.000018440 -0.000065216 0.000027404 0.000010556 0.000032450 0.000003451 -0.000022384 0.000030206 0.000028563 -0.000015644 0.000046103 -0.000020776 0.000010693 -0.000023129 0.000053582 0.000010186 0.000011331 0.000054787 0.000011981 0.000016985 -0.000024408 -0.000092132 0.000029093 0.000024998 0.000051533 -0.000020821 -0.000054075 0.000005892 0.000029773 0.000079588 -0.000008029 -0.000009240 -0.000004979 0.000014688 0.000046254 0.000033766 -0.000011839 -0.000001118 -0.000003968 -0.000008779 -0.000002527 -0.000002945 -0.000015539 -0.000088230 -0.000011699 0.000001076 -0.000015442 -0.000035896 -0.000020039 0.000005833 -0.000004877 -0.000003726 -0.000001684 0.000004597 0.000006629 -0.000005408 -0.000001836 -0.000019894 -0.000011062 -0.000015699 -0.000013525 -0.000020867 -0.000022536 0.000006006 -0.000010632 -0.000018926 0.000001079 -0.000003242 0.000010571 0.000004775 -0.000010338 0.000007465 0.000014171 -0.000009326 -0.000012077 -0.000006243 0.000014544 -0.000000147 -0.000017374 -0.000001261 -0.000017907 0.000010045 -0.000008470 -0.000031159 -0.000006137 0.000008244 -0.000000029 0.000008065 0.000009477 0.000003020 0.000050962 0.000002490 -0.000022344 0.000014520 -0.000036765 -0.000010216 -0.000009539 0.000014246 0.000019334 -0.000003743 -0.000008695 0.000006295 0.000017854 -0.000005330 0.000002820 0.000001889 0.000013223 0.000008196 -0.000007452 0.000012050 0.000014424 0.000015342 0.000017063 0.000000182 0.000000296 0.000019964 0.000009658 0.000004315 0.000004116 0.000004913 0.000009218 0.000002697 0.000007568 299.1919031999998 AuxInfo=1/0/N:20,17,12,13,18,19,21,22,11,7,8,9,10,16,23,15,14,1,5,6,4,3,2/E:(5,6)(7,8)(10,11)(12,13)/CRV:5.3,6.3,7.3,8.3,14.3,15.3,16.3,17.3,21.1,22.1/rA:46FOO1O1NNCCCCCCCC3C3C3CC3C3CC3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s5;s5;s6s7;s6s8;s5;s11;s12;s2s3s6;s4s13;s15;s2;s16;s16;s17;s18;s19;s1s21s22;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s17;s17;s18;s19;s20;s20;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2063 CBGUSER 000213730 EM64L-G09RevD.01 16-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 132 C1[X(C17H23FN2O3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 299.1919031999998 0 1 AuxInfo=1/0/N:20,17,12,13,18,19,21,22,11,7,8,9,10,16,23,15,14,1,5,6,4,3,2/E:(5,6)(7,8)(10,11)(12,13)/CRV:5.3,6.3,7.3,8.3,14.3,15.3,16.3,17.3,21.1,22.1/rA:46FOO1O1NNCCCCCCCC3C3C3CC3C3CC3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s5;s5;s6s7;s6s8;s5;s11;s12;s2s3s6;s4s13;s15;s2;s16;s16;s17;s18;s19;s1s21s22;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s17;s17;s18;s19;s20;s20;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-13348.inp" -scrdir="/scratch/" chk=000213730-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000213730 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 19 16 16 16 14 14 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 18.9984033 15.9949146 15.9949146 15.9949146 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 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 0 0 0 2 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000304 0.000074 0.074851 0.025407 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.540762e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1835.0371120352 276 644 276 86 86 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 0 299.1919031999998 AuxInfo=1/0/N:20,17,12,13,18,19,21,22,11,7,8,9,10,16,23,15,14,1,5,6,4,3,2/E:(5,6)(7,8)(10,11)(12,13)/CRV:5.3,6.3,7.3,8.3,14.3,15.3,16.3,17.3,21.1,22.1/rA:46FOO1O1NNCCCCCCCC3C3C3CC3C3CC3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s5;s5;s6s7;s6s8;s5;s11;s12;s2s3s6;s4s13;s15;s2;s16;s16;s17;s18;s19;s1s21s22;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s17;s17;s18;s19;s20;s20;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 12.237292 0.000000 12.610266 2.356191 0.000000 6.411798 8.538259 9.423199 0.000000 9.108552 4.917774 4.992160 4.838684 0.000000 10.640180 2.304003 2.347313 7.079077 2.870588 0.000000 9.670557 3.976095 4.703632 4.948708 1.486389 2.474000 0.000000 10.051547 4.661330 4.069126 6.281032 1.486540 2.470315 2.439278 0.000000 9.849384 2.742887 3.708549 5.883170 2.491654 1.475388 1.541596 2.906226 0.000000 10.219518 3.690141 2.851612 7.054756 2.487070 1.474841 2.905504 1.539717 2.488646 0.000000 9.102775 6.241910 6.314202 4.323876 1.486987 4.296736 2.480392 2.471304 3.835520 3.825261 0.000000 8.088629 7.076197 7.486602 2.828485 2.525456 5.276288 3.118275 3.835152 4.447294 4.980424 1.544070 0.000000 6.616868 7.454699 7.785264 2.439288 3.009652 5.544915 3.767479 4.252556 4.722468 5.116705 2.552120 1.538673 0.000000 11.831941 1.411330 1.263366 8.367250 4.198888 1.379013 3.656098 3.606515 2.533489 2.468846 5.571008 6.599032 6.918990 0.000000 5.711741 8.301067 8.923650 1.268296 4.323906 6.616411 4.740041 5.664025 5.575738 6.386135 3.915438 2.567979 1.527112 7.955823 0.000000 4.207014 9.145350 9.683937 2.404985 5.391118 7.445956 5.891265 6.600242 6.476838 7.130112 5.156201 3.958115 2.609828 8.765736 1.505570 0.000000 13.601955 1.490132 2.752872 9.992623 6.346942 3.661230 5.416936 5.946512 4.232511 4.913143 7.642651 8.529357 8.942672 2.447268 9.783815 10.613554 0.000000 3.696334 9.225301 9.470598 3.702921 5.494903 7.382035 6.222225 6.467631 6.637191 6.861063 5.425046 4.537091 3.010834 8.684165 2.568401 1.421715 10.672782 0.000000 3.693971 10.138091 10.871060 2.818699 6.661942 8.611111 6.987439 7.935051 7.528626 8.422494 6.403798 5.077796 3.899830 9.892606 2.514229 1.422631 11.581731 2.451598 0.000000 14.699365 2.493019 3.308874 10.596658 6.787971 4.370678 5.847089 6.298974 4.979528 5.523686 7.916825 8.912336 9.552653 3.205976 10.471973 11.449171 1.531610 11.586666 12.449665 0.000000 2.416418 10.261020 10.466347 4.866548 6.805321 8.478224 7.516117 7.688860 7.781794 7.940410 6.808776 5.945971 4.420872 9.725816 3.857747 2.462266 11.669296 1.410210 2.834968 12.678529 0.000000 2.418812 11.096160 11.759480 4.225394 7.785225 9.576507 8.165594 8.967903 8.561263 9.333831 7.616617 6.369891 5.072379 10.827769 3.820532 2.463164 12.513504 2.838851 1.407002 13.478444 2.473446 0.000000 1.406532 11.122450 11.544410 5.035771 7.810869 9.484886 8.361761 8.825352 8.640810 9.087652 7.753170 6.697244 5.242668 10.721188 4.305295 2.800483 12.525189 2.415376 2.412210 13.554300 1.406119 1.407760 0.000000 9.144603 4.653743 5.684454 4.058714 2.125073 3.415580 1.103957 3.396713 2.163261 3.897206 2.688759 2.736241 3.369370 4.559176 4.045882 5.262695 6.087432 5.811127 6.225863 6.563545 7.113198 7.458038 7.809342 0.000000 10.717449 3.934642 4.684323 5.633842 2.158480 2.793603 1.119993 2.732164 2.183662 3.335145 2.798888 3.620483 4.581826 3.705043 5.570683 6.829133 5.241371 7.228826 7.897595 5.378734 8.554974 9.130871 9.387000 1.797157 0.000000 11.082093 4.644003 4.002576 6.891096 2.164926 2.780731 2.735360 1.119517 3.328549 2.177932 2.802780 4.290587 5.014387 3.641974 6.417024 7.482683 5.798674 7.456123 8.789904 5.876841 8.718664 9.891951 9.825462 3.746802 2.549813 0.000000 9.825714 5.657967 4.772941 6.501597 2.118115 3.418942 3.393022 1.105838 3.902030 2.169956 2.660201 4.002813 4.242803 4.500301 5.737270 6.552468 6.900843 6.251341 7.946012 7.260800 7.420615 8.906129 8.642369 4.224363 3.737810 1.799500 0.000000 8.907265 3.390276 4.274400 5.515268 2.776566 2.117915 2.171049 3.352745 1.109518 2.804957 4.116907 4.474039 4.385647 3.174451 5.091582 5.788233 4.840124 5.862461 6.805120 5.803766 6.912480 7.735390 7.750904 2.448947 3.093350 4.044355 4.164032 0.000000 10.504976 2.251067 3.897171 6.341204 3.445843 2.107924 2.187530 3.876051 1.099155 3.416141 4.656488 5.154153 5.531713 2.635055 6.215737 7.147083 3.660038 7.434581 8.072372 4.399832 8.555492 9.120043 9.305774 2.539727 2.477657 4.097867 4.922522 1.795636 0.000000 11.092701 3.905105 2.369138 8.119334 3.448104 2.098839 3.878638 2.193157 3.411559 1.101756 4.652778 5.930126 6.104637 2.514432 7.424641 8.137542 4.874052 7.778597 9.453756 5.372209 8.805989 10.327709 10.005861 4.921198 4.108762 2.477040 2.558400 3.795546 4.196437 0.000000 9.342629 4.247504 3.501267 6.829643 2.770391 2.118829 3.348066 2.172892 2.805834 1.109203 4.104465 5.038204 4.834520 3.121282 6.024512 6.558386 5.488292 6.131098 7.846802 6.311095 7.102049 8.639187 8.279502 4.153801 4.046500 3.091485 2.460770 2.667943 3.800614 1.798628 0.000000 10.122865 6.317346 6.448961 4.910304 2.163781 4.594700 2.715259 2.864471 4.184362 4.283344 1.119296 2.184475 3.512869 5.728384 4.735215 6.081898 7.633748 6.469249 7.249304 7.694548 7.865753 8.522400 8.754689 2.964900 2.567084 2.745046 3.185856 4.703837 4.839989 4.993850 4.796324 0.000000 9.073930 6.903696 6.622825 4.887619 2.100196 4.793078 3.402561 2.562635 4.590530 3.989936 1.108196 2.176686 2.803653 6.050590 4.280641 5.345765 8.273852 5.392137 6.669839 8.546047 6.719280 7.788945 7.773700 3.730273 3.722006 2.948786 2.269891 4.797386 5.512192 4.669573 4.179752 1.788284 0.000000 8.387126 8.059182 8.410648 3.022634 3.461334 6.268349 4.088153 4.619995 5.492604 5.901565 2.169112 1.106498 2.184395 7.567859 2.937753 4.298522 9.488132 4.956241 5.305976 9.768502 6.328488 6.605930 7.004780 3.705032 4.408296 4.939172 4.649507 5.573722 6.163321 6.782467 6.002826 2.473341 2.496499 0.000000 8.358693 6.774483 7.527187 2.512914 2.846087 5.259598 2.874754 4.276431 4.198894 5.273184 2.199908 1.104436 2.169413 6.516689 2.687758 4.168820 8.208888 4.978339 5.093464 8.581793 6.362453 6.452025 6.955586 2.163821 3.315167 4.642248 4.685345 4.268750 4.702305 6.275824 5.395436 2.533701 3.103953 1.759171 0.000000 6.450425 8.164975 8.214259 3.208059 3.504714 6.099172 4.551044 4.482789 5.485983 5.418872 2.897738 2.189174 1.108879 7.475354 2.165039 2.812267 9.639973 2.837280 4.159365 10.235613 4.174153 5.171070 5.138749 4.328736 5.319542 5.268010 4.191236 5.149052 6.388536 6.302592 5.070089 3.880145 2.706613 2.473764 3.084468 0.000000 6.628763 6.624967 6.920868 3.112540 2.514497 4.694506 3.256717 3.687549 3.920825 4.282854 2.652199 2.159053 1.111925 6.060803 2.164296 2.923625 8.109420 3.020588 4.251678 8.833599 4.365765 5.299660 5.307643 3.007691 4.233137 4.593523 3.764547 3.445257 4.795705 5.300949 3.878157 3.709334 2.954417 3.074737 2.614185 1.769169 0.000000 13.673299 2.049848 3.751551 10.133924 6.920320 4.331633 5.853769 6.708888 4.607226 5.680692 8.215360 8.947160 9.309811 3.281478 10.003429 10.790461 1.102331 10.917547 11.652937 2.197438 11.868057 12.554288 12.626936 6.361345 5.741555 6.636581 7.695953 5.089154 3.851716 5.771440 6.145140 8.234428 8.927955 9.928012 8.518857 10.084305 8.471109 0.000000 13.761106 2.118561 2.423275 10.572338 6.729079 3.894025 5.989343 6.151668 4.722042 4.938864 8.089362 9.047329 9.345618 2.563675 10.245989 10.978732 1.104051 10.898478 11.992745 2.186222 11.825344 12.849998 12.744293 6.738926 5.913262 6.072151 6.999208 5.206718 4.342562 4.715514 5.420379 8.164343 8.607738 10.027416 8.832961 9.958733 8.445944 1.809515 0.000000 4.574316 8.648189 8.676679 4.061498 4.778736 6.669846 5.684487 5.595756 6.093250 5.997340 4.775458 4.156027 2.646223 7.976538 2.805684 2.188957 10.089272 1.094107 3.448586 10.969954 2.161888 3.932911 3.405251 5.452174 6.682693 6.609421 5.283944 5.373890 6.990872 6.858636 5.255429 5.865300 4.613252 4.650097 4.763578 2.280580 2.481216 10.426717 10.258068 0.000000 4.595750 10.272455 11.187574 2.450347 6.891491 8.876868 7.050279 8.260293 7.682665 8.818331 6.543109 5.103958 4.192458 10.140632 2.673579 2.163760 11.704297 3.432229 1.094628 12.503025 3.929216 2.182946 3.417877 6.171760 7.872372 9.025450 8.369666 7.046157 8.116951 9.882341 8.349429 7.264182 6.935210 5.246598 4.929114 4.615425 4.660774 11.726433 12.206307 4.339739 0.000000 14.642441 2.731605 4.003408 10.160933 6.638685 4.539153 5.550005 6.338958 4.866397 5.776477 7.649394 8.553792 9.311211 3.615898 10.160457 11.224459 2.185340 11.494627 12.169826 1.104022 12.640713 13.262678 13.449993 6.153840 4.960016 5.856190 7.363877 5.766847 4.156711 5.787473 6.607214 7.328283 8.376124 9.361836 8.121075 10.060921 8.680957 2.552398 3.105485 10.938085 12.130878 0.000000 14.740647 2.797534 2.826050 10.630565 6.483735 4.157681 5.734238 5.795101 5.004666 5.087165 7.563547 8.702524 9.384127 3.008879 10.431469 11.432665 2.177546 11.502142 12.519564 1.102837 12.622067 13.563313 13.579543 6.579973 5.207691 5.266419 6.680693 5.891752 4.638894 4.774950 5.968397 7.304671 8.084807 9.514305 8.491378 9.974014 8.689650 3.107237 2.506207 10.805330 12.620058 1.797924 0.000000 15.681524 3.445768 4.106422 11.659014 7.889348 5.414244 6.946507 7.364062 6.040801 6.536456 9.019739 10.015431 10.648497 4.179613 11.548497 12.505573 2.171909 12.632214 13.484564 1.106270 13.695899 14.492558 14.561663 7.639995 6.471727 6.926145 8.299398 6.816676 5.421181 6.303464 7.292065 8.780267 9.637544 10.868091 9.668393 11.333066 9.915007 2.540076 2.548043 12.020249 13.532121 1.790655 1.789687 0.000000 2.638026 10.538455 10.540027 5.849288 7.195791 8.704941 8.010652 7.901276 8.170395 8.049007 7.290550 6.609558 5.076714 9.907152 4.759111 3.463970 11.908626 2.194554 3.928184 12.958184 1.093604 3.453196 2.170071 7.734883 9.063465 8.966538 7.532952 7.279047 9.000225 8.821511 7.131578 8.381641 7.081446 7.020561 7.121429 4.693820 4.898856 12.149759 11.965205 2.516402 5.022594 13.009128 12.857055 13.956401 0.000000 2.642468 11.931645 12.708959 4.897739 8.766742 10.515081 9.057570 9.989809 9.439868 10.344577 8.578134 7.268879 6.051137 11.742780 4.705881 3.464919 13.328501 3.932142 2.192460 14.305105 3.453476 1.093649 2.172328 8.285376 10.000729 10.894696 9.963910 8.610487 9.925860 11.353086 9.659488 9.440210 8.795168 7.454547 7.261183 6.193813 6.311141 13.305742 13.694509 5.026099 2.550787 14.054076 14.441310 15.303456 4.337881 0.000000 C17H23FN2O3 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 0 299.1919031999998 AuxInfo=1/0/N:20,17,12,13,18,19,21,22,11,7,8,9,10,16,23,15,14,1,5,6,4,3,2/E:(5,6)(7,8)(10,11)(12,13)/CRV:5.3,6.3,7.3,8.3,14.3,15.3,16.3,17.3,21.1,22.1/rA:46FOO1O1NNCCCCCCCC3C3C3CC3C3CC3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s5;s5;s6s7;s6s8;s5;s11;s12;s2s3s6;s4s13;s15;s2;s16;s16;s17;s18;s19;s1s21s22;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s17;s17;s18;s19;s20;s20;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4801476 0.0761607 0.0726980 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= 86457 LenC2= 13256 LenP2D= 40789. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 276 RedAO= T EigKep= 6.83D-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= 254 254 254 254 254 MxSgAt= 46 MxSgA2= 46. 1 Closed 1 0 1 -1094.82094435862 -1094.95144699053 -0.130502631918 -1095.06028988671 -0.108842896178 -1094.35670297663 0.703586910082 -1095.19954398826 -0.842841011624 -1095.25251739547 -0.052973407210 -1095.25546812552 -0.002950730050 -1095.25559159760 -0.000123472086 -1095.25562054322 -0.000028945617 -1095.25562574660 -0.000005203384 -1095.25576734654 -0.000141599940 -1095.25577141419 -0.000004067643 -1095.25576992096 0.000001493226 -1095.25577163606 -0.000001715097 -1095.25577169571 -0.000000059657 -1095.25577169672 -0.000000001007 -1095.25577169686 -0.000000000138 -1095.25577169689 -0.000000000031 -1095.25577170 18 1.089950642244e+03 -6.228572519070e+03 2.208328993094e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 250942 IEndB= 250942 NGot= 402653184 MDV= 402495335 LenX= 402495335 LenY= 402418718 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 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= 402652444 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 650000000 NMat= 141 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 141 NMatS0= 141 NMatT0= 0 NMatD0= 141 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 141 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 138 vectors produced by pass 0 Test12= 1.63D-14 1.00D-09 XBig12= 3.76D+02 9.77D+00. AX will form 138 AO Fock derivatives at one time. 138 vectors produced by pass 1 Test12= 1.63D-14 1.00D-09 XBig12= 1.29D+02 3.23D+00. 138 vectors produced by pass 2 Test12= 1.63D-14 1.00D-09 XBig12= 5.36D-01 9.12D-02. 138 vectors produced by pass 3 Test12= 1.63D-14 1.00D-09 XBig12= 2.44D-04 1.48D-03. 87 vectors produced by pass 4 Test12= 1.63D-14 1.00D-09 XBig12= 2.84D-08 1.47D-05. 6 vectors produced by pass 5 Test12= 1.63D-14 1.00D-09 XBig12= 3.17D-12 1.43D-07. 2 vectors produced by pass 6 Test12= 1.63D-14 1.00D-09 XBig12= 1.28D-15 2.23D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 647 with 141 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 212.11 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 271.848 -20.689 178.563 -5.117 -14.853 185.917 397.139 -56.967 310.577 -23.777 -62.380 374.590 (Enter /mnt/data/applications/G09/g09/l716.exe) PT5679.100S 2017-11-16T15:21:07.000+01:00 -24.28701 -18.79051 -18.75748 -18.73396 -14.03164 -14.00152 -10.03370 -10.00867 -9.99395 -9.94915 -9.93764 -9.93485 -9.93452 -9.93366 -9.93335 -9.93282 -9.93051 -9.92994 -9.92835 -9.92823 -9.90731 -9.89947 -9.88714 -1.11596 -0.99544 -0.95209 -0.91362 -0.87545 -0.83767 -0.80647 -0.72919 -0.70976 -0.70648 -0.70585 -0.69347 -0.66581 -0.62902 -0.59788 -0.58774 -0.58234 -0.57217 -0.54656 -0.53057 -0.50737 -0.49136 -0.48692 -0.47391 -0.45366 -0.44293 -0.43752 -0.42973 -0.42419 -0.42127 -0.41580 -0.41325 -0.40635 -0.40448 -0.40349 -0.39910 -0.38920 -0.37942 -0.37176 -0.37053 -0.36088 -0.35429 -0.34960 -0.34662 -0.34020 -0.33399 -0.32822 -0.32404 -0.32182 -0.31862 -0.31493 -0.31279 -0.31141 -0.29912 -0.29428 -0.28470 -0.25478 -0.23993 -0.23881 -0.21831 -0.20807 -0.20493 -0.17824 -0.10083 -0.06383 -0.01454 0.00128 0.03745 0.05151 0.07030 0.07942 0.08529 0.08675 0.09001 0.09025 0.09811 0.10468 0.10693 0.11344 0.11625 0.12540 0.12797 0.13255 0.13491 0.13975 0.14382 0.14412 0.14863 0.15339 0.15555 0.16176 0.16932 0.17213 0.17315 0.17998 0.18302 0.18784 0.19180 0.19306 0.19638 0.20054 0.20189 0.20695 0.21424 0.22311 0.22810 0.23148 0.23308 0.24647 0.25244 0.25587 0.25890 0.26256 0.26527 0.28116 0.28508 0.28904 0.29020 0.29981 0.30414 0.30678 0.31050 0.31664 0.32147 0.32534 0.32999 0.33255 0.34117 0.34398 0.34523 0.35482 0.35964 0.36420 0.37097 0.37146 0.37539 0.38357 0.38641 0.40379 0.40422 0.40609 0.42025 0.42863 0.43798 0.44144 0.44835 0.45496 0.46432 0.47187 0.47336 0.47888 0.49066 0.49843 0.49971 0.50618 0.51349 0.53404 0.54569 0.55795 0.57834 0.59663 0.61471 0.61809 0.63404 0.64854 0.66552 0.68135 0.70434 0.72292 0.73531 0.77278 0.78474 0.78996 0.80083 0.80832 0.82011 0.82606 0.84495 0.85362 0.85673 0.87492 0.88278 0.88822 0.89130 0.89666 0.89968 0.93231 0.93526 0.93980 0.94351 0.95199 0.95764 0.96294 0.97310 0.97934 1.00428 1.01267 1.03352 1.03854 1.05325 1.07351 1.08357 1.08646 1.09725 1.09881 1.10636 1.12655 1.14593 1.14730 1.15787 1.16777 1.18724 1.19271 1.20144 1.22739 1.24428 1.26203 1.28536 1.30436 1.33197 1.36129 1.43073 1.47011 1.47460 1.49697 1.54057 1.66238 1.68980 1.73875 1.91457 22.27513 22.36891 22.46069 22.48587 22.50289 22.54303 22.54922 22.55745 22.56882 22.60375 22.61961 22.63446 22.66036 22.66870 22.67580 22.68362 22.75403 31.50003 31.52968 41.52701 41.53913 41.56235 52.97588 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 F O O O N N 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 -0.197166 -0.316199 -0.310973 -0.227392 -0.101697 -0.143116 -0.344502 -0.345712 -0.396419 -0.390920 -0.346771 -0.446283 -0.506620 0.313567 0.118612 0.293829 -0.247084 -0.309469 -0.319478 -0.665692 -0.386657 -0.371459 0.332461 0.223969 0.192989 0.193426 0.212992 0.215188 0.256311 0.253522 0.217826 0.200216 0.195758 0.222024 0.236910 0.226473 0.270785 0.215950 0.235153 0.253724 0.284242 0.220947 0.252246 0.213469 0.259324 0.261695 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 F O O O N N C C C C C C C C C C C C C C C C C -0.197166 -0.316199 -0.310973 -0.227392 -0.101697 -0.143116 0.072456 0.060705 0.075080 0.080428 0.049204 0.012652 -0.009362 0.313567 0.118612 0.293829 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