Gaussian 09 GINC-KIMIK2034 CBGUSER 000211380 EM64L-G09RevD.01 19-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 351.20966099999976 0 1 AuxInfo=1/0/N:23,20,21,19,22,17,18,14,15,12,13,16,11,10,24,9,8,7,4,5,6,3,2,1/E:(2,3)(6,7)(8,9)(10,11)(19,20)/CRV:8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,17.2,18.1,23.4,24.1/rA:47S1P4OOOOO1N2NC3C3C3C3C3C3C3CCCCCCCC3HHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s2;s2;s2;;;s6;;s3;;s10;s10;s11s12;s11s13;s8s11;s4;s5;s16;s17;s18;s9;s22;s6s7s9;s12;s13;s14;s15;s17;s17;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s9;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-5146.inp" -scrdir="/scratch/" chk=000211380.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000211380 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 32 31 16 16 16 16 16 14 14 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 31.9720718 30.9737634 15.9949146 15.9949146 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 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 0 0 2 2 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 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 2 3 4 5 6 6 7 8 9 9 9 10 10 11 11 11 12 12 13 13 14 15 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 2 3 4 5 10 17 18 8 24 24 16 22 24 44 12 13 14 15 16 14 25 15 26 27 28 19 20 29 30 21 31 32 33 34 35 36 37 38 39 40 41 23 42 43 45 46 47 1.899 1.662 1.6329 1.6351 1.3975 1.4694 1.4688 1.4052 1.4296 1.2012 1.3044 1.4866 1.3974 1.0202 1.3998 1.4017 1.406 1.4057 1.4874 1.3955 1.0892 1.3941 1.0919 1.0943 1.09 1.4963 1.5159 1.1077 1.107 1.5162 1.1081 1.1065 1.0988 1.1024 1.0996 1.0959 1.1002 1.0986 1.0983 1.0962 1.1001 1.5256 1.1175 1.1144 1.0982 1.0956 1.0975 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 1 1 1 3 3 4 2 2 2 8 6 22 22 24 3 3 12 14 14 15 10 10 14 10 10 15 11 11 12 11 11 13 8 8 11 4 4 4 20 20 29 5 5 5 21 21 31 16 16 16 33 33 34 17 17 17 36 36 37 18 18 18 39 39 40 9 9 9 23 23 42 22 22 22 45 45 46 6 6 7 2 2 2 2 2 2 3 4 5 6 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 23 23 23 23 23 23 24 24 24 3 4 5 4 5 5 10 17 18 24 16 24 44 44 12 13 13 15 16 16 14 25 25 15 26 26 12 27 27 13 28 28 11 19 19 20 29 30 29 30 30 21 31 32 31 32 32 33 34 35 34 35 35 36 37 38 37 38 38 39 40 41 40 41 41 23 42 43 42 43 43 45 46 47 46 47 47 7 9 9 116.388 117.9611 118.5349 98.9017 100.7707 100.9258 116.3821 116.5074 116.8105 110.3606 112.929 118.6133 116.183 118.1752 116.9689 120.0389 122.738 120.2707 119.991 119.7382 118.2363 120.3976 121.3653 118.1754 120.5363 121.2883 120.24 119.8649 119.8923 120.3307 120.1364 119.5325 116.0427 126.2785 117.6786 102.6296 109.8393 108.4956 112.1924 112.1973 111.0937 102.5694 110.0391 108.4657 112.1608 112.1959 111.027 112.0295 111.2983 111.1368 107.4497 107.8267 106.8583 111.4827 110.9526 111.3685 108.1473 108.2283 106.4604 111.4166 111.4091 110.9711 108.1276 106.6415 108.0787 112.5996 108.7594 107.0183 110.4563 110.8554 106.9275 111.6997 112.4436 110.8602 107.4707 106.866 107.2155 125.4758 105.5331 128.99 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 1 4 5 1 3 5 1 3 4 2 2 2 2 2 2 2 2 24 8 8 6 6 24 24 24 44 44 44 22 22 44 44 3 3 13 13 3 3 12 12 15 15 16 16 14 14 16 16 14 14 15 15 10 10 25 25 10 10 26 26 8 8 8 11 11 11 4 4 4 29 29 29 30 30 30 5 5 5 31 31 31 32 32 32 9 9 9 42 42 42 43 43 43 2 2 2 2 2 2 2 2 2 3 3 4 4 4 5 5 5 6 6 6 8 8 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 22 22 22 22 22 22 22 22 22 3 3 3 4 4 4 5 5 5 10 10 17 17 17 18 18 18 8 24 24 16 16 22 22 22 22 22 22 24 24 24 24 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 14 14 14 14 15 15 15 15 19 19 19 19 19 19 20 20 20 20 20 20 20 20 20 21 21 21 21 21 21 21 21 21 23 23 23 23 23 23 23 23 23 10 10 10 17 17 17 18 18 18 12 13 20 29 30 21 31 32 16 7 9 11 19 23 42 43 23 42 43 6 7 6 7 14 25 14 25 15 26 15 26 12 27 12 27 13 28 13 28 8 19 8 19 11 27 11 27 11 28 11 28 33 34 35 33 34 35 36 37 38 36 37 38 36 37 38 39 40 41 39 40 41 39 40 41 45 46 47 45 46 47 45 46 47 -59.0457 173.5454 70.5376 -49.4143 76.9178 179.7963 -38.0372 -166.2373 92.3927 109.8678 -75.7665 176.2031 56.7078 -64.9019 174.6849 55.1666 -66.4653 -158.3802 31.2854 -149.0567 -178.0559 1.7545 89.4958 -33.2678 -148.4523 -60.6835 176.5529 61.3685 -155.7533 23.8883 -6.1675 173.4741 173.6591 -6.6793 -0.5417 179.1199 -173.4225 6.5273 0.6064 -179.4438 0.9578 -178.4359 -178.9043 1.702 -0.8917 178.8881 178.9708 -1.2494 -45.2725 134.9 134.8646 -44.9628 -0.2499 179.1436 -179.908 -0.5145 0.1209 -179.6602 -179.8285 0.3904 146.1817 25.8543 -93.1211 -34.0106 -154.338 86.6866 175.68 55.0752 -63.3254 -66.4782 172.917 54.5164 59.4134 -61.1914 -179.592 -65.1013 174.0504 53.5699 52.926 -67.9223 171.5972 178.7017 57.8535 -62.6271 -61.9327 58.9959 179.0018 59.8741 -179.1973 -59.1914 178.2109 -60.8604 59.1454 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 230 282 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 47 47 47 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= 19701 NPrTT= 97591 LenC2= 14256 LenP2D= 42063. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 302 RedAO= T EigKep= 6.21D-04 NBF= 302 NBsUse= 302 1.00D-06 EigRej= -1.00D+00 NBFU= 302 Using GEDIIS/GDIIS optimizer. local minimum Step number 19 out of a maximum of 230 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00074 0.00220 0.00428 0.00449 0.00527 0.00555 0.00640 0.00751 0.00819 0.00955 0.01039 0.01378 0.01459 0.01716 0.01774 0.01862 0.01950 0.02048 0.02068 0.02081 0.02103 0.02119 0.02137 0.02157 0.02421 0.02960 0.04121 0.04438 0.05364 0.05527 0.05541 0.05566 0.05588 0.05640 0.05684 0.05691 0.05720 0.05819 0.05828 0.06803 0.07234 0.07619 0.09512 0.11046 0.11090 0.12415 0.12479 0.12892 0.13434 0.13486 0.15552 0.15899 0.15971 0.15982 0.15996 0.16000 0.16000 0.16001 0.16002 0.16004 0.16011 0.16021 0.16022 0.16047 0.16067 0.16099 0.16133 0.16455 0.19897 0.21339 0.21967 0.21991 0.22044 0.22106 0.22374 0.23010 0.23457 0.24105 0.24822 0.24955 0.24964 0.25015 0.25199 0.25264 0.25726 0.26727 0.28401 0.29701 0.30056 0.30774 0.30968 0.31980 0.32140 0.32818 0.32871 0.32922 0.32965 0.32983 0.33501 0.33667 0.33704 0.33775 0.33799 0.33846 0.33876 0.33898 0.33947 0.34038 0.34120 0.34157 0.34178 0.34317 0.34397 0.34715 0.34850 0.34926 0.35893 0.36203 0.40897 0.41342 0.41695 0.41890 0.43776 0.44296 0.44961 0.45208 0.45276 0.45813 0.46149 0.46489 0.46668 0.49305 0.52317 0.76626 1.04868 RFO step: Lambda=-4.67127819D-08. 1 2 3 0.00212441 0.00000198 0.00000000 0.00000134 0.00000001 0.00000001 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 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 3.89336 3.29981 3.24989 3.25878 2.68511 2.82861 2.83122 2.77321 2.74135 2.35150 2.50160 2.78154 2.60229 1.92874 2.67060 2.66536 2.69584 2.68605 2.81970 2.65391 2.06716 2.66435 2.06850 2.06686 2.06804 2.86246 2.88199 2.09260 2.08911 2.88156 2.09199 2.08918 2.08920 2.07566 2.08849 2.08949 2.08427 2.08449 2.08492 2.08953 2.08415 2.91679 2.08459 2.09147 2.08570 2.08953 2.08908 2.06753 2.05665 2.06025 1.72398 1.74521 1.74621 2.14585 2.07312 2.05599 1.94312 1.93753 2.12654 2.09596 2.05823 2.04351 2.12347 2.11440 2.06766 2.10804 2.10748 2.08390 2.08207 2.11721 2.07620 2.09039 2.11653 2.10882 2.07144 2.10289 2.11533 2.10007 2.06777 1.99696 2.19360 2.09263 1.85306 1.90244 1.88539 1.95751 1.95313 1.90963 1.85202 1.89903 1.88800 1.95847 1.95336 1.91018 1.92748 1.93633 1.92736 1.89648 1.87664 1.89812 1.91320 1.93193 1.93449 1.89269 1.89441 1.89621 1.93508 1.91346 1.93228 1.89264 1.89602 1.89340 1.97257 1.86221 1.89920 1.92221 1.92484 1.87957 1.92992 1.94576 1.92184 1.89099 1.89022 1.88351 2.20295 1.85171 2.22851 -0.86105 -3.10206 1.40233 -0.82858 1.41971 -3.08551 -0.87571 3.13940 1.37888 2.25330 -0.95225 2.92723 0.81520 -1.25824 3.02291 0.91220 -1.16147 3.12233 0.00592 -3.12971 -3.13889 0.00086 1.81948 -0.29572 -2.31921 -1.24541 2.92257 0.89908 -3.10435 0.04333 -0.03786 3.10981 3.07483 -0.06537 -0.00316 3.13982 -3.08051 0.04903 -0.00546 3.12408 -0.00815 -3.14040 3.13151 -0.00075 -0.00067 -3.13557 -3.14033 0.00796 0.02443 -3.11544 -3.11914 0.02418 0.01005 -3.14105 -3.13296 -0.00087 0.00735 -3.14081 -3.12200 0.01302 2.08022 -0.02369 -2.12959 -1.06331 3.11596 1.01006 3.11573 1.02866 -1.07665 -1.09128 3.10484 0.99953 1.06258 -1.02450 -3.12980 -1.07193 3.12211 1.03377 0.99999 -1.08916 3.10569 -3.12773 1.06631 -1.02203 -1.05448 1.05041 3.14044 1.02642 3.13130 -1.06185 3.09854 -1.07976 1.01027 -0.00001 0.00001 -0.00001 -0.00002 -0.00002 -0.00001 -0.00002 0.00007 -0.00003 -0.00006 0.00001 0.00001 0.00002 0.00000 0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00002 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 -0.00003 0.00001 0.00001 -0.00003 0.00002 -0.00003 -0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00002 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00003 0.00000 -0.00001 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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-0.00005 0.00101 0.00037 0.00033 0.00037 0.00034 0.00085 0.00083 0.00086 0.00071 0.00068 0.00071 0.00026 0.00021 0.00040 0.00035 -0.00007 -0.00005 -0.00005 -0.00003 0.00006 0.00009 0.00003 0.00007 0.00006 0.00005 0.00004 0.00002 -0.00008 -0.00009 -0.00005 -0.00007 -0.00060 -0.00056 -0.00062 -0.00059 0.00000 0.00002 -0.00002 0.00000 0.00003 0.00004 -0.00001 0.00001 0.00123 0.00120 0.00127 0.00119 0.00117 0.00123 -0.00002 -0.00004 -0.00002 -0.00004 -0.00006 -0.00004 -0.00004 -0.00006 -0.00004 0.00000 -0.00002 -0.00003 -0.00004 -0.00006 -0.00007 -0.00001 -0.00003 -0.00003 -0.00005 -0.00006 -0.00007 -0.00006 -0.00008 -0.00008 -0.00006 -0.00008 -0.00008 0.00010 0.00011 0.00004 0.00008 0.00000 -0.00011 -0.00004 0.00002 0.00005 -0.00007 0.00000 0.00002 0.00000 0.00001 -0.00001 0.00001 -0.00002 0.00000 -0.00005 0.00003 0.00000 -0.00001 0.00002 0.00000 0.00000 0.00000 0.00002 0.00000 0.00001 0.00004 0.00002 -0.00001 -0.00004 0.00005 0.00001 -0.00001 0.00002 0.00001 0.00000 -0.00001 0.00002 -0.00005 0.00000 0.00002 0.00001 0.00001 0.00000 0.00014 -0.00011 0.00006 0.00017 -0.00033 0.00005 -0.00028 0.00002 -0.00007 -0.00005 -0.00006 0.00006 -0.00004 0.00000 0.00013 -0.00011 -0.00002 0.00002 -0.00001 0.00000 -0.00002 0.00005 -0.00003 0.00005 0.00004 -0.00009 0.00001 0.00002 -0.00004 -0.00004 0.00001 0.00003 0.00001 -0.00008 0.00007 0.00006 0.00004 0.00004 -0.00004 -0.00005 -0.00003 -0.00002 0.00001 0.00003 -0.00003 0.00002 0.00000 0.00021 -0.00008 -0.00003 -0.00005 0.00009 -0.00015 0.00001 -0.00002 0.00003 -0.00001 0.00002 -0.00002 0.00000 0.00007 -0.00007 0.00004 -0.00003 -0.00001 -0.00005 -0.00006 0.00008 0.00008 -0.00002 -0.00003 0.00005 0.00002 0.00000 -0.00003 -0.00001 -0.00004 -0.00002 -0.00005 0.00007 0.00157 0.00149 0.00146 0.00068 0.00093 0.00063 -0.00255 -0.00249 -0.00261 0.00012 0.00013 -0.00031 -0.00031 -0.00031 -0.00028 -0.00023 -0.00025 0.00040 -0.00048 -0.00045 0.00004 0.00008 0.00204 0.00201 0.00204 0.00180 0.00177 0.00180 -0.00011 -0.00008 0.00012 0.00016 -0.00006 -0.00006 -0.00008 -0.00007 0.00006 0.00006 0.00008 0.00008 0.00005 0.00008 0.00006 0.00009 -0.00005 -0.00015 -0.00006 -0.00016 -0.00119 -0.00123 -0.00118 -0.00122 0.00001 -0.00002 0.00000 -0.00002 -0.00002 0.00008 -0.00002 0.00008 0.00193 0.00190 0.00216 0.00198 0.00195 0.00221 -0.00042 -0.00040 -0.00038 -0.00036 -0.00034 -0.00031 -0.00047 -0.00046 -0.00043 -0.00026 -0.00037 -0.00035 -0.00029 -0.00039 -0.00037 -0.00029 -0.00040 -0.00038 0.00001 0.00002 -0.00001 -0.00004 -0.00003 -0.00007 -0.00004 -0.00003 -0.00006 3.89347 3.29992 3.24993 3.25886 2.68510 2.82850 2.83118 2.77323 2.74139 2.35142 2.50161 2.78157 2.60230 1.92875 2.67059 2.66537 2.69581 2.68605 2.81965 2.65394 2.06716 2.66433 2.06852 2.06686 2.06804 2.86246 2.88201 2.09261 2.08912 2.88160 2.09201 2.08917 2.08916 2.07571 2.08850 2.08948 2.08428 2.08449 2.08492 2.08952 2.08417 2.91674 2.08459 2.09149 2.08571 2.08954 2.08908 2.06767 2.05654 2.06031 1.72415 1.74488 1.74626 2.14557 2.07314 2.05592 1.94307 1.93747 2.12660 2.09592 2.05824 2.04364 2.12336 2.11437 2.06768 2.10802 2.10748 2.08389 2.08212 2.11718 2.07626 2.09042 2.11644 2.10883 2.07147 2.10285 2.11528 2.10008 2.06780 1.99697 2.19351 2.09270 1.85312 1.90248 1.88542 1.95747 1.95308 1.90960 1.85200 1.89904 1.88803 1.95844 1.95338 1.91018 1.92769 1.93626 1.92733 1.89643 1.87674 1.89798 1.91321 1.93190 1.93452 1.89268 1.89443 1.89618 1.93508 1.91353 1.93221 1.89268 1.89599 1.89338 1.97252 1.86215 1.89928 1.92229 1.92483 1.87954 1.92997 1.94578 1.92185 1.89096 1.89021 1.88347 2.20293 1.85167 2.22858 -0.85948 -3.10057 1.40379 -0.82790 1.42064 -3.08488 -0.87826 3.13690 1.37627 2.25342 -0.95211 2.92692 0.81489 -1.25855 3.02263 0.91196 -1.16173 3.12273 0.00544 -3.13015 -3.13885 0.00094 1.82153 -0.29371 -2.31717 -1.24361 2.92433 0.90088 -3.10446 0.04325 -0.03774 3.10997 3.07476 -0.06543 -0.00324 3.13975 -3.08045 0.04909 -0.00537 3.12416 -0.00809 -3.14033 3.13158 -0.00066 -0.00071 -3.13572 -3.14038 0.00780 0.02324 -3.11667 -3.12032 0.02296 0.01006 -3.14106 -3.13296 -0.00090 0.00733 -3.14074 -3.12203 0.01310 2.08215 -0.02179 -2.12743 -1.06133 3.11791 1.01227 3.11531 1.02825 -1.07703 -1.09163 3.10449 0.99922 1.06210 -1.02495 -3.13023 -1.07219 3.12174 1.03343 0.99971 -1.08955 3.10532 -3.12802 1.06591 -1.02240 -1.05446 1.05043 3.14043 1.02637 3.13127 -1.06192 3.09850 -1.07979 1.01021 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000073 0.000011 0.007780 0.002124 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.328543e-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 2 3 4 5 6 6 7 8 9 9 9 10 10 11 11 11 12 12 13 13 14 15 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 2 3 4 5 10 17 18 8 24 24 16 22 24 44 12 13 14 15 16 14 25 15 26 27 28 19 20 29 30 21 31 32 33 34 35 36 37 38 39 40 41 23 42 43 45 46 47 2.0603 1.7462 1.7198 1.7245 1.4209 1.4968 1.4982 1.4675 1.4507 1.2444 1.3238 1.4719 1.3771 1.0206 1.4132 1.4104 1.4266 1.4214 1.4921 1.4044 1.0939 1.4099 1.0946 1.0937 1.0944 1.5147 1.5251 1.1074 1.1055 1.5249 1.107 1.1055 1.1056 1.0984 1.1052 1.1057 1.1029 1.1031 1.1033 1.1057 1.1029 1.5435 1.1031 1.1068 1.1037 1.1057 1.1055 -DE/DX = 0.0|-DE/DX = 0.0|-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 = -0.0001|-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 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 1 1 1 3 3 4 2 2 2 8 6 22 22 24 3 3 12 14 14 15 10 10 14 10 10 15 11 11 12 11 11 13 8 8 11 4 4 4 20 20 29 5 5 5 21 21 31 16 16 16 33 33 34 17 17 17 36 36 37 18 18 18 39 39 40 9 9 9 23 23 42 22 22 22 45 45 46 6 6 7 2 2 2 2 2 2 3 4 5 6 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 23 23 23 23 23 23 24 24 24 3 4 5 4 5 5 10 17 18 24 16 24 44 44 12 13 13 15 16 16 14 25 25 15 26 26 12 27 27 13 28 28 11 19 19 20 29 30 29 30 30 21 31 32 31 32 32 33 34 35 34 35 35 36 37 38 37 38 38 39 40 41 40 41 41 23 42 43 42 43 43 45 46 47 46 47 47 7 9 9 118.4609 117.8376 118.0435 98.7769 99.9933 100.0504 122.948 118.7809 117.7995 111.3327 111.0124 121.842 120.0898 117.928 117.0842 121.6659 121.146 118.4684 120.7818 120.7497 119.3987 119.2941 121.3072 118.9578 119.7703 121.2683 120.8265 118.6848 120.4865 121.1994 120.3251 118.4744 114.4174 125.6839 119.8986 106.1726 109.0019 108.0247 112.1573 111.9061 109.4139 106.1132 108.8064 108.1745 112.212 111.9195 109.4452 110.4365 110.9437 110.4294 108.6604 107.5238 108.7545 109.6182 110.6913 110.8382 108.4433 108.5417 108.6446 110.8719 109.6333 110.7115 108.4403 108.6341 108.4837 113.0201 106.6968 108.816 110.1343 110.2853 107.6917 110.5763 111.4838 110.1134 108.3459 108.3017 107.9171 126.2198 106.0952 127.684 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 1 4 5 1 3 5 1 3 4 2 2 2 2 2 2 2 2 24 8 8 6 6 24 24 24 44 44 44 22 22 44 44 3 3 13 13 3 3 12 12 15 15 16 16 14 14 16 16 14 14 15 15 10 10 25 25 10 10 26 26 8 8 8 11 11 11 4 4 4 29 29 29 30 30 30 5 5 5 31 31 31 32 32 32 9 9 9 42 42 42 43 43 2 2 2 2 2 2 2 2 2 3 3 4 4 4 5 5 5 6 6 6 8 8 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 22 22 22 22 22 22 22 22 3 3 3 4 4 4 5 5 5 10 10 17 17 17 18 18 18 8 24 24 16 16 22 22 22 22 22 22 24 24 24 24 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 14 14 14 14 15 15 15 15 19 19 19 19 19 19 20 20 20 20 20 20 20 20 20 21 21 21 21 21 21 21 21 21 23 23 23 23 23 23 23 23 10 10 10 17 17 17 18 18 18 12 13 20 29 30 21 31 32 16 7 9 11 19 23 42 43 23 42 43 6 7 6 7 14 25 14 25 15 26 15 26 12 27 12 27 13 28 13 28 8 19 8 19 11 27 11 27 11 28 11 28 33 34 35 33 34 35 36 37 38 36 37 38 36 37 38 39 40 41 39 40 41 39 40 41 45 46 47 45 46 47 45 46 -49.3348 -177.7349 80.3474 -47.4744 81.3433 -176.7869 -50.1746 179.8742 79.0042 129.1049 -54.5597 167.7176 46.7074 -72.092 173.2001 52.2651 -66.5475 178.8961 0.3393 -179.319 -179.8451 0.0491 104.2487 -16.9438 -132.8812 -71.3568 167.4507 51.5133 -177.866 2.4824 -2.1693 178.1791 176.1746 -3.7457 -0.1811 179.8986 -176.5002 2.809 -0.3127 178.9966 -0.4668 -179.9319 179.4224 -0.0427 -0.0382 -179.6549 -179.9274 0.4558 1.3995 -178.5014 -178.7138 1.3853 0.5757 -179.9688 -179.5056 -0.0501 0.4209 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0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 0 351.20966099999976 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8.261706 6.927448 7.472079 4.910422 6.291362 4.782121 4.711263 2.373884 10.108831 9.569133 8.459344 9.371679 0.000000 8.807974 8.685573 7.673438 10.187073 8.667670 2.267223 4.668968 2.680126 3.993029 6.265290 3.522370 5.957327 5.469506 4.701570 4.059777 2.165727 10.904620 9.697626 1.098391 12.327387 9.703605 5.454090 6.169897 3.661741 6.878926 6.117244 4.821458 3.679339 10.945106 10.476496 9.616583 10.678832 1.790473 0.000000 7.327801 7.335583 6.583078 8.935740 7.242489 3.518763 5.720857 3.248519 5.498473 5.232742 2.883262 5.233044 4.253708 4.226915 2.922757 2.164387 9.741626 8.148370 1.105182 11.170244 8.173028 6.959031 7.825586 4.931413 6.249915 4.761085 4.686034 2.368016 9.713795 9.458645 7.978010 9.165338 1.783111 1.791222 0.000000 5.597094 4.898065 5.427181 3.390598 6.012464 12.763240 12.801762 11.299345 14.687221 6.755326 9.469154 7.155895 7.856024 8.545891 9.139927 10.924028 2.163522 6.434184 11.972119 1.105712 7.752355 15.690753 16.494645 13.332070 6.532340 7.833048 9.050927 10.007228 2.550573 2.535263 6.726979 5.749033 12.016838 12.967264 11.867298 0.000000 5.649298 4.350973 4.755825 2.652821 5.062049 12.389578 12.642641 10.927560 14.407414 6.159473 8.949910 6.769494 7.126361 8.167029 8.468037 10.430608 2.175094 5.546747 11.377337 1.102946 6.661055 15.486347 16.183028 13.072719 6.307584 6.973660 8.794410 9.262814 3.109924 2.536346 6.107258 4.834870 11.264629 12.409657 11.324109 1.791851 0.000000 5.007486 4.237922 5.227265 2.678254 4.989032 12.926751 13.289340 11.475997 14.983100 6.613514 9.419732 7.341410 7.463847 8.728773 8.834012 10.904035 2.177036 5.071979 11.768012 1.103063 6.349079 16.102023 16.929975 13.667889 6.962471 7.200312 9.412590 9.562243 2.534565 3.107732 5.389985 4.234615 11.736783 12.816464 11.549410 1.793054 1.791964 0.000000 5.111867 4.278839 5.059907 5.211684 2.676013 10.142554 11.748237 9.075359 12.384608 5.287799 6.782529 6.681307 4.493603 7.315563 5.403233 7.870211 6.659087 2.177437 7.768104 7.413974 1.103295 13.818033 14.564602 11.439467 7.391236 3.408420 8.407543 5.225517 6.865760 7.149015 2.535812 3.108211 7.378215 8.810831 7.259676 8.475143 7.429133 7.181514 0.000000 5.647531 4.898016 6.042832 5.376501 3.391174 11.858935 13.371474 10.742821 14.106717 6.590060 8.414841 7.995453 6.035067 8.800038 7.077193 9.574215 6.769311 2.163533 9.534351 7.209648 1.105731 15.528363 16.298663 13.125029 8.555889 4.984100 9.879915 6.982546 6.958354 7.475934 2.550449 2.536891 9.166530 10.581368 9.000296 8.276339 7.241250 6.733293 1.792115 0.000000 5.678943 4.336942 5.073765 4.684258 2.654987 11.087205 12.516251 9.924243 13.342580 5.660600 7.583745 7.060368 5.175347 7.899447 6.284440 8.796879 6.167725 2.175105 8.866324 6.615886 1.102886 14.743052 15.393578 12.318597 7.604377 4.150852 8.971884 6.287762 6.609627 6.691273 3.110076 2.535757 8.385262 9.935415 8.524107 7.718897 6.422506 6.361611 1.791985 1.792273 0.000000 12.184038 12.275246 10.953010 13.453840 12.937176 3.934263 2.480819 4.898947 2.077609 9.683069 7.249323 8.555156 9.705054 7.260275 8.573063 6.105864 13.565984 14.205147 6.643810 14.965295 14.637609 1.103120 2.184366 2.539146 8.820107 10.709207 6.392735 8.844132 13.524452 12.792042 14.101241 14.987293 7.363393 5.965247 7.324224 15.216772 15.109552 15.733248 13.950274 15.617277 14.819907 0.000000 12.922736 13.112087 11.891811 14.425031 13.632930 4.301073 3.783409 5.578151 2.107687 10.546674 7.906019 9.561993 10.353935 8.198821 9.098433 6.577069 14.658233 14.811553 6.728433 16.101665 15.128663 1.106761 2.189022 3.265581 9.976546 11.278843 7.476844 9.168292 14.576561 13.964682 14.647455 15.674964 7.458892 5.845310 7.304345 16.425647 16.269785 16.799096 14.345131 16.055980 15.367489 1.784331 0.000000 11.333633 11.341695 10.130120 12.719275 11.643271 2.310668 3.224989 3.771347 1.020646 8.732260 5.946560 7.944807 8.330378 6.540460 6.994267 4.499883 13.152911 12.795751 4.398618 14.592485 12.967599 2.171335 2.947817 2.062674 8.559381 9.176178 6.052241 6.925490 13.152404 12.531364 12.694627 13.706047 5.034133 3.455882 5.072548 15.050372 14.694800 15.231776 12.139378 13.889350 13.168472 3.001757 2.490839 0.000000 13.177393 12.894022 11.406485 13.991099 13.334471 4.422088 3.572087 5.435286 2.793906 10.140589 7.672414 9.107384 10.060389 7.814352 8.898251 6.493825 14.240720 14.663606 6.858279 15.560814 14.908341 2.190438 1.103707 3.370022 9.442109 11.006240 7.051023 9.072964 14.386277 13.423950 14.730557 15.447624 7.237332 6.143062 7.777376 15.890286 15.528927 16.366891 14.207487 15.925877 14.924525 2.524518 3.106204 3.321754 0.000000 13.853441 13.677541 12.293984 14.912231 13.989333 4.732592 4.574553 6.038071 2.806902 10.950664 8.275714 10.045362 10.665825 8.678894 9.382078 6.916923 15.274054 15.230525 6.912336 16.645179 15.365107 2.203442 1.105734 3.938155 10.520295 11.537340 8.036594 9.362348 15.371503 14.535724 15.235402 16.095261 7.300468 5.997425 7.734164 17.042838 16.646028 17.381900 14.568702 16.330714 15.440615 3.111743 2.562817 2.846979 1.791388 0.000000 14.390200 14.290120 12.871137 15.439933 14.791409 5.564169 4.588617 6.718256 3.460021 11.584311 9.052988 10.519978 11.496157 9.203059 10.294987 7.803145 15.635667 16.083170 8.074608 16.991130 16.360661 2.185875 1.105493 4.390514 10.830983 12.449163 8.396109 10.432318 15.697340 14.829046 16.067903 16.890041 8.571495 7.243238 8.878381 17.279672 17.026685 17.786777 15.627816 17.352825 16.446531 2.531418 2.516626 3.936381 1.790693 1.787980 0.000000 0.4686570 0.0562700 0.0527437 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= 276 276 276 276 276 MxSgAt= 47 MxSgA2= 47. 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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= 19701 NPrTT= 97591 LenC2= 13777 LenP2D= 40565. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 302 RedAO= T EigKep= 5.85D-04 NBF= 302 NBsUse= 302 1.00D-06 EigRej= -1.00D+00 NBFU= 302 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= 272 272 273 273 274 MxSgAt= 47 MxSgA2= 47. 1 Closed 1 0 1 -1808.13380308418 -1808.09781113257 0.035991951609 -1808.52900924511 -0.431198112537 -1808.47028675612 0.058722488990 -1808.72199388264 -0.251707126522 -1808.74596255247 -0.023968669831 -1808.74815466978 -0.002192117303 -1808.74862236271 -0.000467692938 -1808.74865996173 -0.000037599020 -1808.74866617328 -0.000006211546 -1808.74837495532 0.000291217963 -1808.74837788930 -0.000002933984 -1808.74837629751 0.000001591786 -1808.74837962864 -0.000003331121 -1808.74837971972 -0.000000091087 -1808.74837972139 -0.000000001668 -1808.74837972215 -0.000000000758 -1808.74837972215 -0.000000000004 -1808.74837972212 0.000000000029 -1808.74837972 19 1.803179335536e+03 -8.956234447439e+03 2.994557056487e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 295880 IEndB= 295880 NGot= 939524096 MDV= 939336363 LenX= 939336363 LenY= 939244718 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. 3.07649817e-01 1.51731721e+00 -6.03169161e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 16 15 8 8 8 8 8 7 7 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 0.022856153 -0.029685983 0.078243176 -0.005360167 0.004399381 -0.023872981 0.006371556 -0.007667695 -0.025172747 -0.030687564 -0.006522850 -0.011903915 -0.001649412 0.030734592 -0.005459694 0.021056409 0.016228496 -0.008381573 -0.006657595 -0.063072262 0.005432741 -0.028888628 -0.019793842 0.009719582 0.006622277 -0.018893470 -0.006143157 0.009073189 -0.004677014 -0.009541595 0.013653988 0.000852541 0.003793370 0.000655556 -0.001569157 0.000480395 -0.005070611 0.004856116 -0.001520656 0.007182902 -0.008775069 0.004388131 0.002383992 0.005786528 -0.002634270 -0.009541258 0.003868382 -0.007116118 -0.011908674 -0.005537554 -0.006138869 -0.002342715 0.014554788 -0.000709997 0.010200597 0.005382706 -0.008383299 -0.007172409 -0.003913181 -0.003612663 -0.001957114 0.008854674 0.000071566 -0.004656331 0.000126992 0.016017624 0.004191997 -0.003096993 -0.005179732 0.022559345 0.068662722 0.005659086 -0.002047113 -0.002239844 -0.000507726 -0.001297084 -0.001143483 -0.000451530 0.001366055 0.001608807 -0.000421135 0.001088460 0.003303971 -0.000908386 0.001858693 -0.000518641 -0.001318825 -0.000228603 -0.001441385 0.002255566 -0.002458634 -0.001055322 -0.000814281 0.000769167 0.000339851 0.002590078 -0.004007522 -0.001089767 -0.000022800 0.001325679 0.000218590 0.002262576 -0.000626100 0.005138899 0.000792203 -0.001179620 -0.006310859 -0.000305077 0.002599107 -0.000015478 -0.002652494 -0.000614477 0.000828523 0.004248517 0.004195249 -0.000791515 0.001742584 -0.002541035 0.003370166 0.004494232 -0.003291581 -0.001408668 -0.001222391 -0.001854386 0.009191358 -0.003147845 -0.000509268 -0.003359160 -0.003886050 -0.005136668 0.001789541 0.000078199 -0.003517380 -0.002470995 -0.002428384 0.000514574 0.007081143 -0.000880747 0.004677004 -0.002128579 0.002469310 0.078243176 0.013387583 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1808.79436628374 -1808.79438550239 -0.000019218655 -1808.79438532698 0.000000175413 -1808.79438560023 -0.000000273253 -1808.79438561809 -0.000000017853 -1808.79438562348 -0.000000005389 -1808.79438562362 -0.000000000141 -1808.79438562371 -0.000000000097 -1808.79438562363 0.000000000079 -1808.79438562 9 1.801533520593e+03 -8.787193821774e+03 2.911199327299e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 295880 IEndB= 295880 NGot= 939524096 MDV= 939336363 LenX= 939336363 LenY= 939244718 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 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0.92940 0.10029 0.05567 0.14293 1.17415 0.81431 0.72280 0.71726 0.95764 0.86152 0.92619 0.26369 0.15111 0.20411 1.17423 0.81437 0.72775 0.67470 0.87257 0.91807 0.92757 0.13224 0.19719 0.21405 1.17423 0.81437 0.72758 0.67645 0.92965 0.86781 0.92080 0.21632 0.12536 0.20216 1.17432 0.81434 0.73339 0.61768 0.80488 0.91580 0.91158 0.07621 0.17968 0.11916 1.17426 0.81440 0.72789 0.67101 0.90717 0.91994 0.87794 0.19152 0.21090 0.14702 1.17455 0.81439 0.80415 0.12092 0.83182 0.84282 0.78437 0.09515 0.07587 0.15661 0.51110 0.23569 0.50901 0.21744 0.50955 0.19908 0.51753 0.24474 0.51104 0.26002 0.51414 0.25498 0.51141 0.25819 0.51411 0.25516 0.50541 0.25202 0.50686 0.22279 0.50558 0.25019 0.50633 0.28141 0.50807 0.25461 0.50857 0.26150 0.50856 0.26357 0.50630 0.28089 0.50796 0.25362 0.50898 0.23735 0.51460 0.26794 0.49195 0.19313 0.50878 0.25359 0.51042 0.28471 0.50874 0.27266 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 47 S P O O O O O N N 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 -0.224327 0.870573 -0.502806 -0.470175 -0.479587 -0.334807 -0.239249 -0.001969 -0.373537 0.366869 0.333560 -0.372005 -0.346648 -0.322796 -0.339850 0.109482 -0.213703 -0.208729 -0.792781 -0.652737 -0.654723 -0.347046 -0.642057 0.299353 0.253207 0.273549 0.291367 0.237725 0.228934 0.230876 0.230406 0.230724 0.242567 0.270351 0.244225 0.212261 0.237317 0.229931 0.227869 0.212813 0.238427 0.253673 0.217461 0.314920 0.237628 0.204870 0.218597 0.00000 2.09978613e-02 1.55978792e+00 -1.67166912e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.0534 3.9646 -0.4249 3.9876 -101.4386 -140.0124 -168.4049 16.7889 3.1613 1.2837 35.1800 -3.3938 -31.7862 16.7889 3.1613 1.2837 384.9956 34.5594 -39.9670 -20.8446 75.0833 5.1565 102.3296 12.0259 -12.9276 -1.8340 -17856.8839 -2303.5262 -811.9992 191.7057 369.2729 100.2942 28.7535 285.2020 27.0285 -3711.5294 -4070.9564 -549.8368 45.9823 82.8898 -38.4533 0 -1808.7943856 3.593E-9 1.679E-5 26.1554941,-2.5232054,-23.6322887,12.4821307,2.3503751,0.9543771 C01 [X(C15H23N2O5P1S1)] 0.0209979 1.5597879 -0.1671669 @ -0.000006823 -0.000004735 -0.000003728 -0.000012753 0.000013671 -0.000001027 0.000013695 0.000018195 -0.000030092 0.000006904 -0.000012454 0.000016251 0.000016749 0.000001208 0.000022662 0.000093721 0.000011841 0.000004797 0.000018116 0.000061633 0.000005027 -0.000055941 -0.000044398 -0.000009523 0.000007508 0.000006592 -0.000009197 -0.000033768 0.000001564 0.000001049 0.000007517 0.000004487 0.000007513 0.000008119 -0.000000871 -0.000003871 -0.000001814 -0.000028821 0.000005673 0.000007178 0.000005357 -0.000002836 0.000006155 0.000003804 -0.000001313 -0.000025477 0.000018292 0.000010934 0.000000329 0.000015401 0.000008500 0.000001271 -0.000023309 -0.000013071 -0.000045774 -0.000016353 -0.000013950 0.000006158 -0.000011681 0.000008364 -0.000008570 0.000012696 0.000011150 0.000019277 -0.000003135 -0.000023712 -0.000015649 0.000001567 0.000027521 -0.000064991 -0.000048844 -0.000002357 0.000002470 -0.000002015 0.000002973 0.000004878 0.000011430 0.000001393 -0.000003692 -0.000005239 -0.000000204 -0.000002331 0.000001658 0.000001286 -0.000000750 0.000003905 -0.000001058 -0.000001191 -0.000004457 0.000003943 0.000000660 -0.000002478 -0.000000473 -0.000000486 0.000003644 0.000005630 0.000017975 0.000010711 0.000002738 0.000018512 0.000005664 -0.000010019 0.000013084 -0.000009000 0.000002049 -0.000000204 0.000004570 -0.000001029 -0.000002545 0.000004897 -0.000002693 -0.000004476 0.000003765 0.000001485 0.000004256 -0.000000532 -0.000001857 0.000003267 -0.000001149 -0.000003630 0.000003366 -0.000001417 -0.000004300 -0.000002929 0.000001101 0.000001752 0.000001099 -0.000006667 0.000004098 0.000003010 0.000000596 0.000003576 0.000000841 -0.000000571 -0.000008284 0.000000192 0.000001377 -0.000006511 0.000003855 -0.000001500 -0.000005631 351.20966099999976 AuxInfo=1/0/N:23,20,21,19,22,17,18,14,15,12,13,16,11,10,24,9,8,7,4,5,6,3,2,1/E:(2,3)(6,7)(8,9)(10,11)(19,20)/CRV:8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,17.2,18.1,23.4,24.1/rA:47S1P4OOOOO1N2NC3C3C3C3C3C3C3CCCCCCCC3HHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s2;s2;s2;;;s6;;s3;;s10;s10;s11s12;s11s13;s8s11;s4;s5;s16;s17;s18;s9;s22;s6s7s9;s12;s13;s14;s15;s17;s17;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s9;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2031 CBGUSER 000211380 EM64L-G09RevD.01 19-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 135 C1[X(C15H23N2O5PS)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 351.20966099999976 0 1 AuxInfo=1/0/N:23,20,21,19,22,17,18,14,15,12,13,16,11,10,24,9,8,7,4,5,6,3,2,1/E:(2,3)(6,7)(8,9)(10,11)(19,20)/CRV:8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,17.2,18.1,23.4,24.1/rA:47S1P4OOOOO1N2NC3C3C3C3C3C3C3CCCCCCCC3HHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s2;s2;s2;;;s6;;s3;;s10;s10;s11s12;s11s13;s8s11;s4;s5;s16;s17;s18;s9;s22;s6s7s9;s12;s13;s14;s15;s17;s17;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s9;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-28061.inp" -scrdir="/scratch/" chk=000211380-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 000211380 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 32 31 16 16 16 16 16 14 14 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 31.9720718 30.9737634 15.9949146 15.9949146 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 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 0 0 2 2 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 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| 0.000156 0.000028 0.084931 0.025155 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.636710e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2265.6666447190 302 692 302 99 99 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 47 47 47 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 0 351.20966099999976 AuxInfo=1/0/N:23,20,21,19,22,17,18,14,15,12,13,16,11,10,24,9,8,7,4,5,6,3,2,1/E:(2,3)(6,7)(8,9)(10,11)(19,20)/CRV:8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,17.2,18.1,23.4,24.1/rA:47S1P4OOOOO1N2NC3C3C3C3C3C3C3CCCCCCCC3HHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s2;s2;s2;;;s6;;s3;;s10;s10;s11s12;s11s13;s8s11;s4;s5;s16;s17;s18;s9;s22;s6s7s9;s12;s13;s14;s15;s17;s17;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s9;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.060280 0.000000 3.274580 1.746184 0.000000 3.242140 1.719767 2.631198 0.000000 3.249507 1.724473 2.658583 2.639416 0.000000 9.148560 9.064528 7.824159 10.414924 9.426246 0.000000 9.900725 9.862609 8.495107 10.997245 10.560169 2.405429 0.000000 7.841234 7.674670 6.391063 8.980733 8.123728 1.467520 2.743926 0.000000 11.214305 11.230211 9.960182 12.538366 11.668109 2.260173 2.353677 3.582671 0.000000 3.760787 2.786931 1.420897 4.012058 3.401371 6.432130 7.252131 5.016537 8.596742 0.000000 5.839477 5.452090 4.247824 6.828671 5.766603 3.678369 4.971504 2.368947 5.909031 2.829183 0.000000 4.535813 3.891107 2.417573 4.923440 4.770626 5.639850 6.091365 4.174026 7.672710 1.413219 2.461856 0.000000 4.192159 3.350656 2.472345 4.794695 3.328085 6.111113 7.380604 4.835483 8.359501 1.410449 2.466672 2.459366 0.000000 5.519120 5.098614 3.707601 6.272826 5.784447 4.235787 4.820329 2.769662 6.283243 2.432696 1.426576 1.404387 2.832174 0.000000 5.237106 4.700986 3.744677 6.174995 4.674079 4.834838 6.359395 3.679757 7.094835 2.429577 1.421395 2.824136 1.409911 2.447164 0.000000 7.143560 6.909228 5.739746 8.317195 7.150089 2.302004 4.059078 1.323792 4.561982 4.321292 1.492120 3.828414 3.832369 2.537769 2.532896 0.000000 3.658738 2.770719 3.368232 1.496835 4.070368 10.852321 11.126398 9.394566 12.864167 4.693979 7.443403 5.250291 5.738485 6.640423 7.032564 8.913216 0.000000 3.671599 2.761951 4.087090 3.344306 1.498219 10.631980 11.871839 9.383641 12.877670 4.820156 7.030640 6.179704 4.603343 7.150571 5.850096 8.346639 4.725400 0.000000 7.821711 7.622498 6.637079 9.127176 7.571258 2.737134 4.998088 2.527097 4.790351 5.242373 2.602719 5.064336 4.384620 3.912569 2.975484 1.514750 9.890979 8.612619 0.000000 4.975191 4.036388 4.686761 2.416206 4.992814 12.287570 12.518043 10.824286 14.294629 6.072320 8.860887 6.654840 7.066979 8.057141 8.401999 10.340436 1.525082 5.391410 11.300993 0.000000 5.029065 4.042320 5.027053 4.643304 2.416184 10.898036 12.363941 9.750146 13.154038 5.542727 7.406025 6.954015 4.997958 7.762518 6.083719 8.602240 6.096359 1.524856 8.637600 6.672475 0.000000 12.428413 12.479251 11.172161 13.727961 13.005073 3.677168 2.926792 4.884123 1.471931 9.845807 7.247963 8.821885 9.712885 7.466622 8.489690 5.964467 13.954377 14.241438 6.261455 15.368682 14.565293 0.000000 13.491012 13.350654 11.940594 14.531957 13.790495 4.543410 3.850759 5.735305 2.515126 10.630992 8.048922 9.621082 10.482107 8.281004 9.258083 6.769609 14.793657 15.070733 6.998313 16.158433 15.310633 1.543499 0.000000 10.032698 10.000546 8.691137 11.256875 10.525640 1.450657 1.244358 2.409756 1.377074 7.356762 4.778610 6.361702 7.245156 4.990319 6.064781 3.576672 11.536532 11.781186 4.186669 12.958082 12.144399 2.490315 3.472183 0.000000 4.690850 4.065381 2.614949 4.784729 5.211567 6.293623 6.357029 4.837206 8.174899 2.169469 3.460454 1.093895 3.441227 2.182994 3.917801 4.718545 4.809286 6.610820 6.047060 6.170916 7.531266 9.207551 9.999600 6.818958 0.000000 4.110221 3.120499 2.712793 4.560738 2.579248 7.020575 8.422593 5.817646 9.280106 2.172711 3.463524 3.445631 1.094604 3.926540 2.188170 4.719340 5.720113 3.723646 5.019010 6.942056 3.950278 10.665465 11.415071 8.221456 4.334427 0.000000 6.309051 6.006332 4.589026 7.077389 6.815990 3.825591 3.923471 2.414182 5.647300 3.429816 2.174678 2.174193 3.925839 1.093733 3.433941 2.734255 7.270605 8.188385 4.240085 8.671425 8.843646 6.707744 7.533912 4.294127 2.527706 5.020238 0.000000 5.852996 5.380311 4.624804 6.900988 5.061214 4.957420 6.800502 4.056890 7.182044 3.414481 2.188325 3.918379 2.157943 3.446404 1.094359 2.757620 7.877838 6.063530 2.593997 9.211951 6.056365 8.628414 9.363721 6.313743 5.011921 2.499983 4.347129 0.000000 3.093832 2.900894 3.754605 2.132167 4.373835 10.878669 11.132891 9.443697 12.857909 4.928837 7.549834 5.423444 5.939795 6.754829 7.173926 8.982048 1.107357 4.882232 9.953002 2.196813 6.357032 13.935919 14.871729 11.544266 4.991380 5.952193 7.353553 8.008770 0.000000 4.069496 3.084653 3.077356 2.118189 4.479887 10.239600 10.351082 8.773811 12.184840 4.311867 6.963960 4.624158 5.525255 6.015848 6.731893 8.409488 1.105509 5.398262 9.499547 2.192275 6.693154 13.220255 14.015286 10.834832 4.025774 5.694888 6.544352 7.664580 1.806159 0.000000 3.141584 2.922434 4.415243 3.770162 2.130620 10.567738 11.821778 9.353564 12.784757 5.011033 7.058635 6.305741 4.759018 7.209827 5.910443 8.322575 4.978159 1.107035 8.557319 5.763162 2.197046 14.145082 15.066833 11.713080 6.753739 3.950422 8.225420 6.095361 4.886137 5.692347 0.000000 4.017140 3.027069 4.452509 3.011161 2.121360 11.501592 12.610312 10.203554 13.739347 5.425966 7.855249 6.729676 5.429572 7.825766 6.747849 9.227352 4.309707 1.105548 9.587556 4.695664 2.192271 15.074891 15.894133 12.597802 7.009379 4.626548 8.825864 7.048185 4.530819 5.119604 1.806277 0.000000 8.071444 7.621128 6.603067 9.063562 7.359820 3.490786 5.706884 3.234283 5.475690 5.270860 2.904758 5.271171 4.283814 4.255390 2.945930 2.164762 9.941199 8.396538 1.105558 11.283406 8.261705 6.927449 7.472079 4.910423 6.291362 4.782120 4.711263 2.373884 10.108831 9.569133 8.459344 9.371678 0.000000 8.807974 8.685573 7.673438 10.187073 8.667669 2.267223 4.668968 2.680125 3.993029 6.265290 3.522370 5.957326 5.469506 4.701570 4.059777 2.165727 10.904620 9.697627 1.098391 12.327387 9.703605 5.454090 6.169896 3.661740 6.878926 6.117244 4.821457 3.679339 10.945106 10.476496 9.616583 10.678831 1.790473 0.000000 7.327801 7.335583 6.583078 8.935739 7.242488 3.518763 5.720856 3.248518 5.498472 5.232741 2.883262 5.233043 4.253708 4.226915 2.922757 2.164386 9.741626 8.148370 1.105182 11.170243 8.173028 6.959032 7.825585 4.931413 6.249915 4.761085 4.686033 2.368015 9.713794 9.458644 7.978010 9.165337 1.783110 1.791222 0.000000 5.597093 4.898065 5.427180 3.390598 6.012464 12.763240 12.801762 11.299345 14.687221 6.755325 9.469154 7.155895 7.856024 8.545891 9.139926 10.924028 2.163522 6.434184 11.972120 1.105712 7.752355 15.690754 16.494645 13.332071 6.532339 7.833048 9.050927 10.007228 2.550573 2.535264 6.726979 5.749033 12.016837 12.967263 11.867297 0.000000 5.649297 4.350972 4.755825 2.652821 5.062048 12.389578 12.642641 10.927560 14.407413 6.159473 8.949910 6.769494 7.126361 8.167028 8.468037 10.430608 2.175094 5.546748 11.377337 1.102946 6.661055 15.486347 16.183027 13.072719 6.307584 6.973660 8.794410 9.262814 3.109924 2.536346 6.107258 4.834869 11.264628 12.409656 11.324108 1.791851 0.000000 5.007486 4.237922 5.227265 2.678254 4.989031 12.926751 13.289340 11.475997 14.983100 6.613513 9.419731 7.341410 7.463847 8.728772 8.834011 10.904035 2.177035 5.071979 11.768012 1.103062 6.349078 16.102023 16.929975 13.667889 6.962470 7.200312 9.412590 9.562243 2.534564 3.107732 5.389984 4.234615 11.736782 12.816463 11.549409 1.793054 1.791963 0.000000 5.111867 4.278839 5.059907 5.211684 2.676014 10.142554 11.748236 9.075358 12.384607 5.287799 6.782529 6.681307 4.493603 7.315563 5.403233 7.870211 6.659088 2.177437 7.768103 7.413974 1.103295 13.818033 14.564601 11.439467 7.391236 3.408420 8.407542 5.225516 6.865760 7.149015 2.535813 3.108211 7.378214 8.810831 7.259675 8.475143 7.429133 7.181514 0.000000 5.647531 4.898016 6.042832 5.376501 3.391175 11.858935 13.371473 10.742821 14.106717 6.590060 8.414841 7.995453 6.035067 8.800037 7.077193 9.574215 6.769312 2.163533 9.534351 7.209648 1.105731 15.528363 16.298662 13.125029 8.555889 4.984100 9.879914 6.982546 6.958354 7.475934 2.550450 2.536892 9.166529 10.581368 9.000296 8.276340 7.241250 6.733294 1.792115 0.000000 5.678942 4.336942 5.073765 4.684258 2.654988 11.087205 12.516250 9.924243 13.342580 5.660600 7.583745 7.060368 5.175347 7.899447 6.284440 8.796879 6.167726 2.175104 8.866324 6.615886 1.102885 14.743052 15.393577 12.318597 7.604377 4.150853 8.971884 6.287762 6.609627 6.691273 3.110076 2.535756 8.385261 9.935414 8.524106 7.718898 6.422506 6.361611 1.791985 1.792273 0.000000 12.184038 12.275246 10.953011 13.453840 12.937175 3.934262 2.480820 4.898948 2.077610 9.683069 7.249323 8.555156 9.705054 7.260276 8.573063 6.105864 13.565984 14.205148 6.643810 14.965294 14.637609 1.103120 2.184366 2.539146 8.820108 10.709206 6.392735 8.844132 13.524452 12.792042 14.101242 14.987293 7.363394 5.965247 7.324224 15.216772 15.109552 15.733248 13.950274 15.617277 14.819906 0.000000 12.922737 13.112087 11.891812 14.425031 13.632930 4.301073 3.783410 5.578151 2.107688 10.546674 7.906020 9.561993 10.353936 8.198821 9.098434 6.577069 14.658233 14.811554 6.728433 16.101665 15.128663 1.106761 2.189023 3.265581 9.976547 11.278843 7.476844 9.168292 14.576561 13.964682 14.647455 15.674964 7.458893 5.845310 7.304345 16.425648 16.269786 16.799096 14.345131 16.055980 15.367489 1.784331 0.000000 11.333633 11.341695 10.130121 12.719275 11.643271 2.310668 3.224989 3.771347 1.020647 8.732260 5.946560 7.944807 8.330378 6.540461 6.994267 4.499884 13.152911 12.795751 4.398618 14.592485 12.967599 2.171335 2.947817 2.062673 8.559381 9.176177 6.052241 6.925490 13.152404 12.531364 12.694627 13.706047 5.034133 3.455882 5.072548 15.050373 14.694801 15.231775 12.139378 13.889350 13.168471 3.001757 2.490839 0.000000 13.177394 12.894022 11.406485 13.991099 13.334471 4.422089 3.572088 5.435287 2.793907 10.140589 7.672414 9.107384 10.060390 7.814352 8.898252 6.493826 14.240721 14.663607 6.858280 15.560814 14.908342 2.190438 1.103707 3.370023 9.442110 11.006240 7.051024 9.072965 14.386278 13.423950 14.730558 15.447624 7.237333 6.143062 7.777377 15.890286 15.528927 16.366891 14.207487 15.925877 14.924525 2.524518 3.106205 3.321755 0.000000 13.853441 13.677541 12.293985 14.912230 13.989332 4.732592 4.574553 6.038071 2.806902 10.950664 8.275714 10.045362 10.665825 8.678894 9.382078 6.916923 15.274055 15.230526 6.912336 16.645179 15.365107 2.203441 1.105734 3.938155 10.520295 11.537340 8.036594 9.362348 15.371503 14.535723 15.235402 16.095261 7.300468 5.997425 7.734164 17.042838 16.646027 17.381900 14.568701 16.330714 15.440614 3.111742 2.562816 2.846978 1.791388 0.000000 14.390200 14.290120 12.871138 15.439933 14.791409 5.564169 4.588617 6.718257 3.460022 11.584311 9.052988 10.519979 11.496158 9.203060 10.294988 7.803146 15.635667 16.083171 8.074608 16.991131 16.360661 2.185875 1.105494 4.390514 10.830983 12.449163 8.396110 10.432319 15.697340 14.829047 16.067903 16.890041 8.571496 7.243238 8.878381 17.279672 17.026685 17.786777 15.627815 17.352825 16.446531 2.531418 2.516626 3.936381 1.790694 1.787980 0.000000 C15H23N2O5PS 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 0 351.20966099999976 AuxInfo=1/0/N:23,20,21,19,22,17,18,14,15,12,13,16,11,10,24,9,8,7,4,5,6,3,2,1/E:(2,3)(6,7)(8,9)(10,11)(19,20)/CRV:8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,17.2,18.1,23.4,24.1/rA:47S1P4OOOOO1N2NC3C3C3C3C3C3C3CCCCCCCC3HHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s2;s2;s2;;;s6;;s3;;s10;s10;s11s12;s11s13;s8s11;s4;s5;s16;s17;s18;s9;s22;s6s7s9;s12;s13;s14;s15;s17;s17;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s9;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4686570 0.0562701 0.0527437 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= 19701 NPrTT= 97591 LenC2= 13777 LenP2D= 40565. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 302 RedAO= T EigKep= 5.85D-04 NBF= 302 NBsUse= 302 1.00D-06 EigRej= -1.00D+00 NBFU= 302 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= 272 272 272 273 273 MxSgAt= 47 MxSgA2= 47. 1 Closed 1 0 1 -1808.16338859510 -1807.98335521435 0.180033380749 -1808.54037195174 -0.557016737391 -1808.43053358257 0.109838369171 -1808.71826674699 -0.287733164416 -1808.78998534210 -0.071718595112 -1808.79232225705 -0.002336914949 -1808.79402696768 -0.001704710634 -1808.79416702951 -0.000140061823 -1808.79417523402 -0.000008204513 -1808.79436221617 -0.000186982150 -1808.79436401772 -0.000001801548 -1808.79436396321 0.000000054505 -1808.79436642280 -0.000002459592 -1808.79436667989 -0.000000257087 -1808.79436669019 -0.000000010304 -1808.79436669109 -0.000000000895 -1808.79436669112 -0.000000000035 -1808.79436669116 -0.000000000036 -1808.79436669 19 1.801533610802e+03 -8.787194156581e+03 2.911199534369e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 296380 IEndB= 296380 NGot= 939524096 MDV= 939335863 LenX= 939335863 LenY= 939244218 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= 47. Will process 48 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111 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= 939523320 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= 580000000 NMat= 144 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= 144 NMatS0= 144 NMatT0= 0 NMatD0= 144 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 144 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 141 vectors produced by pass 0 Test12= 2.01D-14 1.00D-09 XBig12= 7.41D+02 1.74D+01. AX will form 141 AO Fock derivatives at one time. 141 vectors produced by pass 1 Test12= 2.01D-14 1.00D-09 XBig12= 2.66D+02 3.15D+00. 141 vectors produced by pass 2 Test12= 2.01D-14 1.00D-09 XBig12= 2.32D+00 1.61D-01. 141 vectors produced by pass 3 Test12= 2.01D-14 1.00D-09 XBig12= 1.73D-03 4.95D-03. 95 vectors produced by pass 4 Test12= 2.01D-14 1.00D-09 XBig12= 2.56D-07 3.72D-05. 12 vectors produced by pass 5 Test12= 2.01D-14 1.00D-09 XBig12= 1.47D-11 3.20D-07. 3 vectors produced by pass 6 Test12= 2.01D-14 1.00D-09 XBig12= 2.49D-15 6.12D-09. InvSVY: IOpt=1 It= 1 EMax= 5.33D-14 Solved reduced A of dimension 674 with 144 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 270.69 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 409.454 -0.255 233.843 7.120 -0.510 168.765 592.783 -7.338 436.426 32.136 -1.647 348.297 (Enter /mnt/data/applications/G09/g09/l716.exe) PT4860.500S 2017-11-19T20:20:46.000+01:00 -88.06632 -76.51674 -18.81908 -18.80989 -18.80288 -18.80107 -18.74261 -14.04840 -14.03094 -10.04016 -9.97533 -9.96423 -9.96233 -9.95605 -9.94072 -9.92566 -9.91739 -9.91326 -9.91226 -9.90927 -9.90450 -9.89997 -9.89746 -9.89365 -7.66692 -6.48546 -5.69337 -5.67954 -5.67934 -4.70189 -4.70149 -4.70139 -1.01228 -0.98824 -0.94983 -0.94299 -0.93675 -0.85904 -0.81550 -0.77806 -0.71964 -0.69918 -0.69291 -0.68811 -0.68018 -0.67028 -0.65994 -0.60157 -0.59044 -0.56822 -0.56647 -0.55961 -0.54233 -0.52848 -0.51123 -0.48606 -0.47227 -0.46762 -0.44144 -0.43341 -0.43163 -0.42873 -0.42109 -0.41228 -0.40919 -0.40155 -0.39878 -0.39552 -0.38822 -0.38332 -0.37950 -0.37534 -0.36511 -0.36276 -0.35922 -0.35131 -0.34966 -0.34575 -0.33581 -0.33359 -0.33163 -0.32777 -0.32390 -0.32033 -0.31289 -0.30750 -0.30466 -0.29507 -0.28251 -0.26279 -0.26105 -0.24767 -0.23473 -0.23176 -0.22566 -0.22202 -0.21836 -0.21722 -0.19946 -0.08818 -0.07204 -0.04515 -0.02560 -0.01603 -0.00103 0.00704 0.01375 0.02608 0.06454 0.07264 0.08006 0.08660 0.09541 0.09870 0.09941 0.10004 0.10446 0.10502 0.10874 0.11015 0.11908 0.13865 0.14224 0.14448 0.15195 0.15616 0.15936 0.16081 0.16308 0.16440 0.16692 0.16956 0.17113 0.17203 0.17298 0.18388 0.18539 0.18684 0.18887 0.19452 0.19730 0.19966 0.21057 0.23868 0.24179 0.24533 0.24973 0.25275 0.25828 0.26492 0.26750 0.26855 0.26969 0.27213 0.27254 0.28200 0.28234 0.28607 0.29079 0.29508 0.30325 0.31341 0.31563 0.31817 0.32694 0.32855 0.33391 0.33682 0.34410 0.35393 0.35576 0.36296 0.36922 0.38079 0.38446 0.38638 0.40289 0.40890 0.41039 0.41304 0.42118 0.42474 0.43324 0.44401 0.45236 0.45812 0.46707 0.48536 0.49570 0.49854 0.50685 0.52891 0.54303 0.54958 0.55116 0.56503 0.58674 0.58990 0.59246 0.60438 0.61222 0.62528 0.63220 0.64458 0.64694 0.65369 0.66634 0.66952 0.68953 0.70040 0.71394 0.72113 0.74221 0.77824 0.78838 0.80024 0.80840 0.81570 0.82904 0.84681 0.85067 0.86506 0.87233 0.87954 0.88221 0.89062 0.89691 0.91414 0.93401 0.94266 0.95651 0.95823 0.96701 0.98073 0.99583 1.00640 1.01765 1.03136 1.05388 1.05875 1.06405 1.06653 1.06723 1.07174 1.07562 1.07639 1.08020 1.09434 1.09584 1.10049 1.10538 1.12704 1.17888 1.18614 1.21673 1.22940 1.24482 1.25230 1.26248 1.32147 1.32604 1.37292 1.40976 1.42986 1.47833 1.53357 1.61147 1.64425 1.72413 1.76933 4.57360 4.70952 4.73528 5.13071 5.13891 5.19908 6.25162 7.28407 22.28366 22.35483 22.47292 22.47900 22.50577 22.51132 22.57015 22.58441 22.60935 22.61210 22.61627 22.62171 22.67952 22.71387 22.77604 31.46715 31.49866 41.42849 41.47646 41.50129 41.53198 41.55566 166.61861 191.47272 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 47 S P O O O O O N N 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 -0.224316 0.870558 -0.502756 -0.470162 -0.479602 -0.334808 -0.239244 -0.001977 -0.373532 0.366727 0.333601 -0.371987 -0.346572 -0.322788 -0.339875 0.109476 -0.213645 -0.208739 -0.792762 -0.652752 -0.654714 -0.347034 -0.642043 0.299335 0.253202 0.273534 0.291363 0.237717 0.228922 0.230861 0.230411 0.230727 0.242563 0.270348 0.244223 0.212260 0.237318 0.229933 0.227866 0.212808 0.238424 0.253670 0.217457 0.314921 0.237625 0.204865 0.218593 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 S P O O O O O N N C C C C C C C C C C C C C C C -0.224316 0.870558 -0.502756 -0.470162 -0.479602 -0.334808 -0.239244 -0.001977 -0.058610 0.366727 0.333601 -0.118784 -0.073039 -0.031425 -0.102158 0.109476 0.246139 0.252399 -0.035629 0.026759 0.024384 0.124093 0.019041 0.299335 0.00000 3.12570078e-02 1.56262137e+00 -1.37097925e-01 4.09453794e+02 -2.54850534e-01 2.33842685e+02 7.12024645e+00 -5.09959180e-01 1.68765476e+02 0.0006 0.0017 0.0025 3.2547 4.6213 7.6852 13.0037 15.0608 18.2047 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 10.4425 15.0512 18.0417 23.4503 26.1771 32.9451 36.5861 40.1693 47.9029 52.1101 58.6841 72.3511 85.8625 98.7352 115.2347 126.3867 150.5428 155.8965 191.9468 196.5509 216.3170 219.9534 236.0175 243.0352 257.9704 262.5377 275.6435 286.2313 294.1087 324.4185 331.6143 367.4958 377.6825 409.4854 414.2480 425.5074 453.1684 472.4051 506.4088 517.5564 552.3095 561.9115 575.3190 619.4324 635.4997 684.9277 689.8815 695.8523 706.0735 730.4525 755.0312 804.3212 810.7159 812.7311 835.1700 836.9665 859.5537 861.8300 870.8243 881.7626 892.0030 922.7652 963.1046 974.4548 996.2946 1005.7509 1015.6715 1023.4212 1036.7644 1066.2576 1084.6480 1096.6781 1104.8134 1106.1268 1118.3412 1134.1704 1134.7942 1143.6684 1162.0506 1187.9598 1203.5200 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