Gaussian 09 GINC-KIMIK2070 CBGUSER 000212333 EM64L-G09RevD.01 18-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 260.1607999999998 0 1 AuxInfo=1/0/N:14,19,20,12,11,10,18,17,8,13,9,16,15,7,6,5,4,2,3,1/E:(2,3)/CRV:12.3,13.3,17.1,18.1/rA:44OO1OO1NNCCCCCCCCC3C3CCCCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s1;s7;s8;s7;s9;s10s11;s5s7;s9;s1s2s5;s3s4s5;s3;s6s17;s6;s6;s8;s8;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s14;s17;s17;s18;s18;s19;s19;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-16039.inp" -scrdir="/scratch/" chk=000212333.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 000212333 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 16 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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 1 1 2 3 3 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 13 13 14 14 14 17 17 17 18 18 19 19 19 20 20 20 7 15 15 16 17 16 13 15 16 18 19 20 8 10 13 9 21 22 11 14 23 12 24 25 12 26 27 28 29 30 31 32 33 34 18 35 36 37 38 39 40 41 42 43 44 1.4912 1.3784 1.1956 1.3653 1.4692 1.2127 1.4924 1.4351 1.4131 1.4972 1.492 1.4928 1.5271 1.5292 1.5516 1.542 1.1112 1.1062 1.5421 1.5308 1.1185 1.5322 1.1064 1.1118 1.5335 1.1071 1.106 1.1074 1.1077 1.1113 1.111 1.096 1.0962 1.096 1.5332 1.1071 1.1018 1.1122 1.1116 1.1025 1.0995 1.1025 1.1021 1.0999 1.1022 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A86 7 16 13 13 15 18 18 19 1 1 1 8 8 10 7 7 7 9 9 21 8 8 8 11 11 14 7 7 7 12 12 24 9 9 9 12 12 26 10 10 10 11 11 28 5 5 5 7 7 30 9 9 9 32 32 33 1 1 2 3 3 4 3 3 3 18 18 35 6 6 6 17 17 37 6 6 6 39 39 40 6 6 6 42 42 43 1 3 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 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 15 17 15 16 16 19 20 20 8 10 13 10 13 13 9 21 22 21 22 22 11 14 23 14 23 23 12 24 25 24 25 25 12 26 27 26 27 27 11 28 29 28 29 29 7 30 31 30 31 31 32 33 34 33 34 34 2 5 5 4 5 5 18 35 36 35 36 36 17 37 38 37 38 38 39 40 41 40 41 41 42 43 44 43 44 44 113.0535 116.5288 111.7982 119.3558 128.8387 111.1773 110.9334 110.5857 104.872 104.7517 104.2493 113.3841 114.109 114.0652 111.3094 108.681 110.8064 110.2967 110.7543 104.7794 110.2653 110.2909 108.511 110.7954 108.4815 108.4268 111.0003 110.8468 108.5311 110.9555 110.3176 105.0002 111.3094 109.9091 109.8752 109.8951 109.9178 105.787 111.4895 110.144 109.4549 110.0557 109.8039 105.73 103.5149 110.5206 110.4576 112.827 112.8421 106.7315 111.5355 112.0109 111.3806 107.1963 107.2065 107.243 122.7999 107.3831 129.816 125.8325 110.1717 123.9957 108.9729 100.3702 109.392 113.0146 113.2811 110.9824 105.9795 113.9662 111.4698 110.1073 109.2558 106.047 109.0023 115.0435 108.8243 108.5736 106.8761 108.2182 108.6677 114.9706 109.3737 108.345 107.146 108.0611 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 15 15 15 7 7 17 17 16 16 16 15 15 15 16 16 16 13 13 16 16 13 13 15 15 19 19 19 20 20 20 18 18 18 20 20 20 18 18 18 19 19 19 1 1 1 10 10 10 13 13 13 1 1 1 8 8 8 13 13 13 1 1 1 8 8 8 10 10 10 7 7 7 21 21 21 22 22 22 8 8 8 14 14 14 23 23 23 8 8 8 11 11 11 23 23 23 7 7 7 24 24 24 25 25 25 9 9 9 26 26 26 27 27 27 3 3 3 35 35 35 36 36 36 1 1 1 1 1 3 3 3 3 3 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 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 17 17 17 17 17 17 17 17 17 7 7 7 15 15 16 16 17 17 17 13 13 13 13 13 13 15 15 15 15 16 16 16 16 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 13 13 13 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 14 14 14 14 14 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 18 18 18 18 18 18 18 18 18 8 10 13 2 5 4 5 18 35 36 7 30 31 7 30 31 1 2 1 2 3 4 3 4 17 37 38 17 37 38 39 40 41 39 40 41 42 43 44 42 43 44 9 21 22 9 21 22 9 21 22 12 24 25 12 24 25 12 24 25 5 30 31 5 30 31 5 30 31 11 14 23 11 14 23 11 14 23 12 26 27 12 26 27 12 26 27 32 33 34 32 33 34 32 33 34 11 28 29 11 28 29 11 28 29 10 28 29 10 28 29 10 28 29 6 37 38 6 37 38 6 37 38 119.9287 -120.4298 -0.3021 179.8227 0.1607 0.1079 -179.9832 77.5851 -163.52 -46.7548 -0.2365 -121.3005 120.8136 178.8667 57.8026 -60.0833 0.0597 -179.5704 -178.9367 1.4332 -177.9539 1.957 0.977 -179.1121 -141.3869 97.3728 -22.6201 95.1142 -26.126 -146.119 60.964 -61.2268 177.1817 -175.3387 62.4705 -59.1211 -172.3328 66.0794 -55.6752 63.8295 -57.7583 -179.5129 167.3071 45.6434 -68.9735 53.6126 -68.0511 177.3319 -79.2491 159.0872 44.4702 -166.6388 69.5746 -45.2436 -52.8719 -176.6585 68.5233 80.0108 -43.7758 -158.594 0.3061 119.8002 -119.12 -113.5073 5.9867 127.0666 113.9554 -126.5505 -5.4707 -54.5789 -177.2633 64.1046 66.1403 -56.5441 -175.1762 -178.3278 58.9878 -59.6443 56.6481 -65.3415 178.6431 179.0361 57.0465 -58.9688 -62.0535 175.9569 59.9416 -58.6749 61.4805 -178.4119 178.9519 -60.8926 59.215 60.0086 -179.836 -59.7284 53.8963 -68.5821 175.58 177.6208 55.1423 -60.6956 -66.4449 171.0766 55.2388 -56.7583 65.7708 -178.2395 65.2394 -172.2314 -56.2418 -178.7287 -56.1996 59.7901 173.1484 -63.1559 52.9288 62.4869 -173.8174 -57.7328 -64.8358 58.8599 174.9446 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 264 264 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 44 44 44 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= 14196 NPrTT= 71368 LenC2= 11703 LenP2D= 36467. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 248 RedAO= T EigKep= 1.64D-03 NBF= 248 NBsUse= 248 1.00D-06 EigRej= -1.00D+00 NBFU= 248 Using GEDIIS/GDIIS optimizer. local minimum Step number 13 out of a maximum of 264 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00032 0.00271 0.00350 0.00402 0.00470 0.00482 0.00498 0.00528 0.00649 0.00748 0.00901 0.01179 0.01718 0.01862 0.01893 0.02002 0.02112 0.03613 0.03712 0.03872 0.04037 0.04527 0.04595 0.04699 0.04784 0.04803 0.05014 0.05098 0.05303 0.05392 0.05468 0.05543 0.05549 0.05597 0.05804 0.05944 0.06264 0.06816 0.06827 0.06930 0.07190 0.07259 0.07366 0.07502 0.08119 0.08141 0.08142 0.08189 0.08299 0.08763 0.08884 0.09707 0.11058 0.11800 0.12047 0.12320 0.13553 0.13794 0.14363 0.15785 0.15980 0.15996 0.16002 0.16008 0.16018 0.16038 0.16127 0.16184 0.16264 0.17636 0.18361 0.18936 0.19995 0.20458 0.23332 0.24274 0.24506 0.25007 0.25092 0.25313 0.26703 0.26985 0.27257 0.27851 0.28321 0.28921 0.29087 0.29342 0.29442 0.29735 0.30895 0.31693 0.32199 0.32393 0.32397 0.32431 0.32484 0.32499 0.32755 0.32862 0.32886 0.32910 0.32919 0.32984 0.33001 0.33048 0.33259 0.33296 0.33379 0.33424 0.33455 0.33519 0.33616 0.33694 0.33796 0.34094 0.34150 0.34361 0.35417 0.38727 0.39689 0.43875 0.46254 0.54576 0.86043 1.04709 RFO step: Lambda=-1.62049895D-08. 1 2 3 0.00198957 0.00000224 0.00000000 0.00000139 0.00000105 0.00000105 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 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 A86 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 2.85726 2.66097 2.33534 2.60477 2.82566 2.37977 2.79485 2.70101 2.65592 2.79573 2.78880 2.79241 2.90866 2.91337 2.95123 2.93353 2.09337 2.09207 2.92892 2.91640 2.10247 2.92660 2.09149 2.09101 2.92206 2.09800 2.09219 2.09729 2.08988 2.08657 2.08382 2.08962 2.09195 2.08948 2.91039 2.07735 2.08466 2.11019 2.08694 2.08637 2.11539 2.08851 2.08773 2.11489 2.08492 1.95246 2.02098 1.97232 2.06047 2.24989 1.98766 1.97697 1.96010 1.87188 1.87214 1.81404 1.94345 1.97562 1.97581 1.95524 1.88852 1.91204 1.90521 1.93038 1.86999 1.91855 1.93367 1.89222 1.95156 1.87970 1.88611 1.94530 1.91443 1.88122 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0.00051 0.00049 0.00025 0.00033 0.00032 0.00014 0.00022 0.00021 0.00002 0.00001 0.00002 0.00013 0.00012 0.00012 0.00035 0.00031 0.00036 0.00020 0.00015 0.00021 0.00007 0.00006 0.00004 0.00004 0.00003 0.00001 0.00005 0.00004 0.00002 0.00009 0.00010 0.00013 0.00007 0.00008 0.00011 0.00006 0.00007 0.00010 -0.00053 -0.00057 -0.00057 -0.00049 -0.00053 -0.00052 -0.00047 -0.00051 -0.00051 -0.00011 -0.00010 -0.00012 -0.00012 -0.00010 -0.00012 -0.00009 -0.00008 -0.00009 0.00007 0.00006 0.00006 0.00004 0.00003 0.00003 0.00008 0.00007 0.00007 0.00005 0.00007 0.00005 0.00009 0.00010 0.00009 0.00005 0.00007 0.00005 -0.00011 -0.00006 -0.00007 -0.00011 -0.00006 -0.00007 -0.00012 -0.00007 -0.00008 0.00005 -0.00001 0.00001 0.00006 0.00000 0.00002 0.00006 0.00000 0.00002 0.00023 0.00020 0.00016 0.00014 0.00010 0.00006 0.00020 0.00016 0.00012 0.00017 -0.00011 -0.00001 -0.00010 0.00004 0.00003 0.00005 0.00009 0.00000 -0.00001 -0.00004 -0.00003 -0.00011 -0.00002 -0.00011 0.00002 0.00001 0.00000 0.00000 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0.00045 -0.00038 -0.00021 -0.00028 0.00107 0.00119 0.00123 0.00161 0.00174 0.00177 -0.00029 -0.00039 -0.00090 -0.00100 0.00134 0.00112 0.00197 0.00176 0.00081 0.00092 0.00096 0.00079 0.00091 0.00095 0.00004 0.00001 0.00002 0.00008 0.00005 0.00006 0.00079 0.00078 0.00087 0.00073 0.00072 0.00081 -0.00004 -0.00002 -0.00001 0.00000 0.00003 0.00003 -0.00015 -0.00012 -0.00012 0.00023 0.00018 0.00022 0.00014 0.00010 0.00014 0.00028 0.00024 0.00028 -0.00136 -0.00148 -0.00140 -0.00125 -0.00137 -0.00129 -0.00138 -0.00150 -0.00142 -0.00017 -0.00017 -0.00018 -0.00015 -0.00016 -0.00017 -0.00023 -0.00024 -0.00025 0.00017 0.00017 0.00018 0.00012 0.00012 0.00013 0.00019 0.00019 0.00020 -0.00031 -0.00031 -0.00029 -0.00024 -0.00024 -0.00022 -0.00031 -0.00031 -0.00029 -0.00015 -0.00012 -0.00010 -0.00008 -0.00005 -0.00003 -0.00015 -0.00012 -0.00010 -0.00001 -0.00002 -0.00001 -0.00002 -0.00002 -0.00002 -0.00002 -0.00003 -0.00002 0.00105 0.00096 0.00100 0.00106 0.00096 0.00101 0.00106 0.00096 0.00101 2.85743 2.66086 2.33534 2.60467 2.82570 2.37980 2.79490 2.70109 2.65592 2.79571 2.78876 2.79239 2.90855 2.91335 2.95112 2.93355 2.09338 2.09207 2.92892 2.91638 2.10247 2.92663 2.09149 2.09102 2.92205 2.09801 2.09220 2.09730 2.08989 2.08660 2.08378 2.08964 2.09196 2.08949 2.91037 2.07735 2.08466 2.11019 2.08692 2.08638 2.11540 2.08853 2.08775 2.11489 2.08493 1.95242 2.02100 1.97224 2.06051 2.24994 1.98771 1.97698 1.96005 1.87180 1.87213 1.81397 1.94348 1.97567 1.97588 1.95523 1.88855 1.91210 1.90518 1.93037 1.86995 1.91849 1.93363 1.89223 1.95162 1.87971 1.88613 1.94537 1.91447 1.88120 1.93569 1.91466 1.87013 1.95044 1.89825 1.91578 1.91048 1.92192 1.86483 1.94235 1.91994 1.90645 1.90756 1.92887 1.85679 1.81045 1.92332 1.92545 1.95862 1.96331 1.88260 1.94583 1.93209 1.93945 1.88058 1.88263 1.88067 2.15154 1.86893 2.26272 2.19574 1.96454 2.12281 1.92255 1.81894 1.90250 1.93657 1.94822 1.93061 1.91100 1.96511 1.90587 1.91089 1.89510 1.87440 1.91761 1.98273 1.90961 1.88787 1.88278 1.88038 1.91348 1.97011 1.92766 1.88799 1.88307 1.87900 2.19393 -1.99979 0.09727 3.09584 -0.04668 0.03096 -3.12511 1.55928 -2.64558 -0.58387 0.08668 -2.01316 2.19310 -3.08579 1.09756 -0.97937 -0.02870 3.11189 -3.13528 0.00531 -3.09593 0.03187 0.00914 3.13694 -2.55739 1.59574 -0.48459 1.45750 -0.67256 -2.75289 0.95903 -1.15827 3.02300 -3.04744 1.11844 -0.98347 -2.96400 1.21322 -0.89126 1.03701 -1.06895 3.10975 3.01446 0.91342 -1.11973 0.97125 -1.12979 3.12025 -1.27840 2.90375 0.87060 -2.99380 1.13869 -0.89185 -0.95079 -3.10149 1.15117 1.29874 -0.85195 -2.88248 -0.10506 1.97068 -2.18572 -2.12995 -0.05421 2.07257 1.92033 -2.28712 -0.16034 -0.97248 -3.13822 1.07802 1.11886 -1.04688 -3.11383 -3.11113 1.00632 -1.06063 0.96942 -1.14168 3.10697 3.12468 1.01358 -1.02097 -1.08884 3.08324 1.04870 -1.01881 1.07442 -3.11962 3.11769 -1.07226 1.01688 1.05184 -3.13811 -1.04897 0.94990 -1.16688 3.08437 3.08845 0.97167 -1.06026 -1.13228 3.03413 1.00219 -0.96801 1.15599 -3.08947 1.13597 -3.02322 -0.98549 -3.10203 -0.97804 1.05969 -3.11584 -0.95362 1.08788 1.16230 -2.95866 -0.91716 -0.99977 1.16245 -3.07924 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000039 0.000005 0.008833 0.001990 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.821025e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 1 1 2 3 3 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 13 13 14 14 14 17 17 17 18 18 19 19 19 20 20 20 7 15 15 16 17 16 13 15 16 18 19 20 8 10 13 9 21 22 11 14 23 12 24 25 12 26 27 28 29 30 31 32 33 34 18 35 36 37 38 39 40 41 42 43 44 1.512 1.4081 1.2358 1.3784 1.4953 1.2593 1.479 1.4293 1.4055 1.4794 1.4758 1.4777 1.5392 1.5417 1.5617 1.5524 1.1078 1.1071 1.5499 1.5433 1.1126 1.5487 1.1068 1.1065 1.5463 1.1102 1.1071 1.1098 1.1059 1.1042 1.1027 1.1058 1.107 1.1057 1.5401 1.0993 1.1032 1.1167 1.1044 1.1041 1.1194 1.1052 1.1048 1.1192 1.1033 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A86 7 16 13 13 15 18 18 19 1 1 1 8 8 10 7 7 7 9 9 21 8 8 8 11 11 14 7 7 7 12 12 24 9 9 9 12 12 26 10 10 10 11 11 28 5 5 5 7 7 30 9 9 9 32 32 33 1 1 2 3 3 4 3 3 3 18 18 35 6 6 6 17 17 37 6 6 6 39 39 40 6 6 6 42 42 43 1 3 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 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 15 17 15 16 16 19 20 20 8 10 13 10 13 13 9 21 22 21 22 22 11 14 23 14 23 23 12 24 25 24 25 25 12 26 27 26 27 27 11 28 29 28 29 29 7 30 31 30 31 31 32 33 34 33 34 34 2 5 5 4 5 5 18 35 36 35 36 36 17 37 38 37 38 38 39 40 41 40 41 41 42 43 44 43 44 44 111.8675 115.7936 113.0054 118.0562 128.9089 113.8844 113.2718 112.3052 107.2508 107.2656 103.9367 111.3517 113.1948 113.2058 112.027 108.2041 109.5518 109.1604 110.6025 107.1428 109.9251 110.7909 108.4162 111.8162 107.6988 108.0659 111.4576 109.689 107.7861 110.9079 109.7035 107.1526 111.7538 108.7615 109.7654 109.4619 110.1168 106.8475 111.2892 110.0038 109.2328 109.2962 110.5126 106.3868 103.7311 110.2021 110.3218 112.2249 112.4806 107.8637 111.4873 110.6997 111.1226 107.7499 107.8678 107.7538 123.2733 107.0812 129.6454 125.8072 112.562 121.6257 110.1493 104.2242 109.0032 110.9478 111.6329 110.6167 109.5001 112.5923 109.1977 109.4871 108.5705 107.3975 109.8678 113.6028 109.4115 108.1674 107.8786 107.7384 109.6325 112.8809 110.4465 108.174 107.889 107.6615 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 15 15 15 7 7 17 17 16 16 16 15 15 15 16 16 16 13 13 16 16 13 13 15 15 19 19 19 20 20 20 18 18 18 20 20 20 18 18 18 19 19 19 1 1 1 10 10 10 13 13 13 1 1 1 8 8 8 13 13 13 1 1 1 8 8 8 10 10 10 7 7 7 21 21 21 22 22 22 8 8 8 14 14 14 23 23 23 8 8 8 11 11 11 23 23 23 7 7 7 24 24 24 25 25 25 9 9 9 26 26 26 27 27 27 3 3 3 35 35 35 36 36 1 1 1 1 1 3 3 3 3 3 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 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 17 17 17 17 17 17 17 17 7 7 7 15 15 16 16 17 17 17 13 13 13 13 13 13 15 15 15 15 16 16 16 16 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 13 13 13 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 14 14 14 14 14 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 18 18 18 18 18 18 18 18 8 10 13 2 5 4 5 18 35 36 7 30 31 7 30 31 1 2 1 2 3 4 3 4 17 37 38 17 37 38 39 40 41 39 40 41 42 43 44 42 43 44 9 21 22 9 21 22 9 21 22 12 24 25 12 24 25 12 24 25 5 30 31 5 30 31 5 30 31 11 14 23 11 14 23 11 14 23 12 26 27 12 26 27 12 26 27 32 33 34 32 33 34 32 33 34 11 28 29 11 28 29 11 28 29 10 28 29 10 28 29 10 28 29 6 37 38 6 37 38 6 37 125.6291 -114.6521 5.4983 177.4126 -2.6355 1.7347 -179.0817 89.3617 -151.5682 -33.4372 4.9048 -115.4139 125.5845 -176.895 62.7863 -56.2153 -1.6276 178.3202 -179.5864 0.3614 -177.4605 1.7619 0.4104 179.6328 -146.574 91.3761 -27.8203 83.4629 -38.587 -157.7834 54.9466 -66.3647 173.2044 -174.6098 64.0789 -56.3519 -169.8696 69.4677 -51.1152 59.3748 -61.2878 178.1292 172.7181 52.3362 -64.1551 55.6483 -64.7336 178.7752 -73.2385 166.3796 49.8883 -171.5453 65.2314 -51.1118 -54.4845 -177.7079 65.9489 74.3965 -48.8269 -165.1701 -5.9415 112.9966 -125.1525 -121.9657 -3.0276 118.8233 110.1056 -130.9563 -9.1054 -55.7094 -179.7968 61.7762 64.1148 -59.9727 -178.3997 -178.241 57.6716 -60.7555 55.5342 -65.4232 178.0055 179.0241 58.0667 -58.5045 -62.3967 176.6459 60.0747 -58.3557 61.5776 -178.7247 178.6444 -61.4223 58.2755 60.2837 -179.783 -60.0853 54.434 -66.85 176.7274 176.9597 55.6758 -60.7469 -64.8664 173.8497 57.427 -55.4621 66.2343 -177.013 65.0874 -173.2162 -56.4635 -177.7324 -56.036 60.7168 -178.585 -54.6935 62.2734 66.5346 -169.5738 -52.607 -57.3433 66.5482 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 260.1607999999998 AuxInfo=1/0/N:14,19,20,12,11,10,18,17,8,13,9,16,15,7,6,5,4,2,3,1/E:(2,3)/CRV:12.3,13.3,17.1,18.1/rA:44OO1OO1NNCCCCCCCCC3C3CCCCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s1;s7;s8;s7;s9;s10s11;s5s7;s9;s1s2s5;s3s4s5;s3;s6s17;s6;s6;s8;s8;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s14;s17;s17;s18;s18;s19;s19;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.261615 0.000000 4.120942 2.741495 0.000000 4.570338 4.295872 2.296351 0.000000 2.267419 2.384601 2.278453 2.320278 0.000000 7.696030 6.183755 3.720753 4.342953 5.715949 0.000000 1.491200 3.530258 4.640338 4.317516 2.391039 8.059526 0.000000 2.392653 4.414145 5.607747 5.228790 3.468959 9.146475 1.527136 0.000000 3.779219 5.853421 6.729815 5.878066 4.531885 10.059862 2.534025 1.541967 0.000000 2.392383 4.415395 5.644282 5.237030 3.474333 8.796695 1.529219 2.554291 2.983516 0.000000 4.192265 6.412485 7.467428 6.608083 5.190740 10.682161 2.941721 2.530421 1.542117 2.533947 0.000000 3.765798 5.844662 6.757384 5.887609 4.531466 9.746044 2.522989 2.965895 2.539436 1.532185 1.533549 0.000000 2.402092 3.591389 3.675230 2.838448 1.492439 6.842669 1.551571 2.583648 3.273476 2.584752 3.880806 3.271037 0.000000 4.897465 6.893840 7.862904 7.076699 5.775726 11.262697 3.882241 2.521530 1.530792 4.392871 2.529361 3.893918 4.637790 0.000000 1.378357 1.195639 2.788729 3.668031 1.435065 6.390327 2.394430 3.394915 4.756539 3.399019 5.322466 4.750232 2.424338 5.892867 0.000000 3.647790 3.092318 1.365297 1.212700 1.413068 4.427973 3.741556 4.730564 5.659432 4.748458 6.385070 5.673170 2.508356 6.861274 2.568972 0.000000 5.588644 4.097516 1.469157 2.751449 3.642538 2.419957 6.032343 6.967278 8.003443 7.008127 8.778339 8.038062 4.913613 9.109694 4.256554 2.411278 0.000000 6.249380 4.862255 2.444125 3.163360 4.292591 1.497215 6.605324 7.750533 8.683530 7.309034 9.249783 8.294455 5.435685 9.932098 4.974378 3.078310 1.533187 0.000000 8.518592 6.914706 4.774953 5.547435 6.706081 1.492042 8.971326 10.174676 11.116375 9.538058 11.599591 10.540955 7.850727 12.389590 7.233201 5.541957 3.654601 2.466144 0.000000 8.428895 7.186008 4.530047 4.430910 6.274543 1.492838 8.555552 9.575103 10.308313 9.302105 10.965444 10.060324 7.180191 11.484610 7.194339 4.894123 3.240142 2.463198 2.453790 0.000000 2.489512 4.530834 6.194440 6.131935 4.150934 9.831815 2.157280 1.111164 2.191124 2.858957 2.831688 3.405505 3.497597 2.746061 3.695673 5.487841 7.608068 8.421045 10.798161 10.379003 0.000000 2.716613 4.300735 5.266743 4.959981 3.368051 8.830235 2.180837 1.106231 2.193245 3.510709 3.499453 3.973040 2.739898 2.770651 3.373674 4.465499 6.553027 7.512377 9.957648 9.230270 1.756578 0.000000 4.181074 6.059995 6.462019 5.271584 4.349110 9.570859 2.800654 2.173468 1.118540 3.358802 2.173211 2.787124 2.972478 2.162618 4.905618 5.270511 7.616396 8.251097 10.679914 9.674631 3.102265 2.515167 0.000000 2.722167 4.309157 5.333239 4.970024 3.376950 8.201908 2.183328 3.510539 3.985061 1.106423 3.499780 2.187315 2.737182 5.446393 3.385184 4.495702 6.626275 6.716202 8.819920 8.739045 3.861922 4.345850 4.175031 0.000000 2.483544 4.524556 6.223371 6.135686 4.150846 9.479805 2.157615 2.861392 3.432152 1.111796 2.843340 2.183267 3.496523 4.621874 3.693121 5.499330 7.641680 7.983670 10.154270 10.106004 2.719052 3.860181 4.079097 1.759836 0.000000 4.313617 6.574868 7.992317 7.395504 5.731161 11.339407 3.353116 2.817391 2.183225 2.825193 1.107076 2.175517 4.580955 2.752312 5.592235 7.027624 9.370243 9.880063 12.210627 11.732324 2.666735 3.829275 3.095407 3.838240 2.684508 0.000000 5.269921 7.464956 8.340365 7.257356 6.081796 11.418494 3.953322 3.492234 2.181965 3.490954 1.105972 2.174982 4.682150 2.766697 6.347629 7.181040 9.590952 10.015625 12.353011 11.590287 3.836232 4.346131 2.503397 4.338741 3.843586 1.764941 0.000000 4.215513 6.100205 6.546955 5.339906 4.407532 9.282361 2.845055 3.404702 2.835267 2.177716 2.177786 1.107361 3.034873 4.239385 4.951396 5.343726 7.708254 7.881324 10.111245 9.452725 4.105337 4.237789 2.624873 2.500626 3.097996 3.091251 2.490836 0.000000 4.541010 6.572368 7.583279 6.755856 5.420619 10.433041 3.478603 3.967273 3.498645 2.169125 2.174807 1.107687 4.251012 4.698209 5.550065 6.542611 8.852398 8.977796 11.118955 10.767596 4.227254 5.017762 3.799149 2.525360 2.483396 2.487551 2.510142 1.765870 0.000000 3.182883 4.295341 4.035953 2.839627 2.150606 7.097579 2.231629 2.635530 3.066968 3.390403 4.006727 3.732039 1.111285 4.244389 3.182965 2.804154 5.124513 5.797743 8.246273 7.264823 3.693224 2.478986 2.499368 3.720739 4.298255 4.813130 4.665874 3.361182 4.792295 0.000000 3.177998 4.288528 4.063807 2.846102 2.149607 6.775730 2.231611 3.392127 3.740813 2.635384 4.013575 3.075454 1.111018 5.204883 3.178946 2.818593 5.156347 5.376017 7.690363 7.008080 4.299210 3.727494 3.296051 2.468429 3.690594 4.820241 4.671854 2.560249 3.911770 1.783312 0.000000 5.093463 6.858155 7.664219 6.918262 5.752808 11.049564 4.209313 2.772775 2.185495 5.029079 3.494337 4.715739 4.758926 1.096037 5.916256 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10.170741 12.164239 12.098908 9.684109 10.655492 8.543580 7.720032 12.642598 13.255092 13.226019 4.659152 4.745592 3.025764 2.843237 1.800757 0.000000 9.755494 8.107634 5.794817 6.525565 7.837291 2.117424 10.119271 11.364948 12.134617 10.626518 12.564329 11.450841 8.928113 13.434584 8.428567 6.595936 4.492781 3.417685 1.105193 2.674916 12.093747 11.177076 11.561202 9.860267 11.366704 13.275649 13.195409 10.868883 11.977187 9.258521 8.733578 13.301487 14.090806 14.048658 4.526211 4.765746 3.995755 3.570456 1.785944 1.796777 0.000000 9.413062 8.140216 5.425391 5.355319 7.225585 2.121576 9.471174 10.553210 11.101066 10.103260 11.652349 10.683324 8.063526 12.307515 8.157440 5.843559 4.036282 3.411082 2.702343 1.104781 11.434855 10.287590 10.359488 9.480887 10.995946 12.498793 12.149338 9.943204 11.312120 8.147653 7.813817 12.102433 13.100993 12.800798 4.376854 3.711112 3.706215 4.217366 3.683128 3.163199 2.449741 0.000000 8.486742 7.490045 4.903889 4.476029 6.333851 2.173027 8.407715 9.598563 10.049200 8.830393 10.412239 9.324779 7.024153 11.360248 7.344811 5.050047 3.827508 2.857261 2.773105 1.119150 10.481046 9.502468 9.318824 8.127901 9.750694 11.267321 10.869623 8.555154 9.854280 7.246795 6.587904 11.300649 12.143564 11.805506 4.540630 3.611890 2.596025 3.697732 3.800182 2.661174 3.082264 1.801200 0.000000 7.905026 6.865312 4.087440 3.642658 5.655512 2.130691 7.853329 8.861441 9.367858 8.568731 9.982897 9.101386 6.396554 10.544195 6.713640 4.261846 2.864918 2.672566 3.409733 1.103294 9.780248 8.577268 8.608096 8.047714 9.496100 10.847881 10.474955 8.355918 9.803243 6.403688 6.185068 10.327758 11.356012 11.032270 3.503676 2.246588 2.764423 3.738066 4.236396 3.815915 3.681970 1.785112 1.794153 0.000000 0.7865506 0.1234009 0.1180328 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= 233 233 233 233 233 MxSgAt= 44 MxSgA2= 44. 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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= 14196 NPrTT= 71368 LenC2= 11709 LenP2D= 36420. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 248 RedAO= T EigKep= 1.67D-03 NBF= 248 NBsUse= 248 1.00D-06 EigRej= -1.00D+00 NBFU= 248 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= 233 233 233 233 233 MxSgAt= 44 MxSgA2= 44. 1 Closed 1 0 1 -956.552091032305 -956.701787730660 -0.149696698355 -956.853411539910 -0.151623809250 -955.922374349306 0.931037190604 -956.989703370311 -1.067329021005 -957.056731214444 -0.067027844133 -957.066715898703 -0.009984684259 -957.067273889945 -0.000557991242 -957.067291691810 -0.000017801865 -957.067303514098 -0.000011822287 -957.067771313823 -0.000467799725 -957.067773922481 -0.000002608658 -957.067773058868 0.000000863613 -957.067774113497 -0.000001054629 -957.067774140888 -0.000000027391 -957.067774141821 -0.000000000932 -957.067774141989 -0.000000000168 -957.067774142007 -0.000000000018 -957.067774142 18 9.531507421597e+02 -5.509652127868e+03 1.961684836220e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 206126 IEndB= 206126 NGot= 402653184 MDV= 402525451 LenX= 402525451 LenY= 402463506 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. -8.39636534e-01 5.07109719e-01 1.52450459e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 8 8 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.009504592 -0.006005175 -0.005002205 0.041058406 -0.028643967 -0.045397377 -0.008435070 -0.004971181 -0.009452352 0.005786580 0.041740288 0.049774273 -0.009726536 0.005244187 0.007612880 -0.001617495 -0.010142395 0.019465212 0.003630388 -0.006036119 -0.007435510 -0.006288341 0.002157273 -0.000524222 -0.002738531 0.002438705 -0.001139342 -0.004168831 -0.006334000 0.001141682 -0.001588695 0.002537409 0.004286717 -0.004063783 -0.006378467 0.009106469 0.010197052 0.006567835 0.006019951 0.000016313 0.005365727 0.000565408 -0.018188939 0.026841070 0.037885051 -0.019494593 -0.039279747 -0.043896626 0.000050794 -0.006866374 -0.008307617 0.006320619 0.002501867 -0.007127603 0.003804767 0.007268353 -0.014259908 0.003218795 0.004658202 -0.015774546 -0.000420026 -0.001010673 0.004329083 0.002867870 0.000948640 0.001796090 -0.002244073 -0.002565030 -0.001303200 0.002382952 0.002246407 -0.000066655 -0.000212244 0.004711497 0.000105826 0.000632118 -0.000925532 -0.002783930 -0.000042283 0.001365492 0.000831654 0.000633732 0.002092092 0.000398983 0.000872418 -0.000035808 0.000079800 0.000354278 -0.004229029 -0.001468513 -0.000625206 -0.000468654 -0.004159789 0.003095306 0.004897233 -0.003658448 -0.002561190 -0.005505655 -0.003704878 -0.004034471 0.002630446 0.004716955 0.006333154 0.002867682 0.007877684 0.002628662 0.001319767 0.001922794 0.002643506 0.002095783 0.000759355 0.003603145 0.004335571 -0.002567724 -0.000904212 -0.001380004 -0.000365862 -0.003376493 -0.002763511 0.009645455 0.001917217 0.000757853 0.000832410 0.002061150 0.000520672 0.000435701 -0.002550818 -0.005304876 0.008674291 -0.001322801 0.000736145 0.000132581 0.049774273 0.011746130 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -957.081844562418 -957.081858167375 -0.000013604957 -957.081858148121 0.000000019254 -957.081858213048 -0.000000064927 -957.081858217596 -0.000000004548 -957.081858220260 -0.000000002665 -957.081858220447 -0.000000000187 -957.081858220430 0.000000000017 -957.081858220 8 9.525127093174e+02 -5.486863101587e+03 1.950611703060e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 206126 IEndB= 206126 NGot= 402653184 MDV= 402525451 LenX= 402525451 LenY= 402463506 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 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 -18.809632 -18.804764 -18.761263 -18.756500 -14.067418 -13.993695 -10.061701 -10.056062 -9.985266 -9.958375 -9.952047 -9.924234 -9.917042 -9.912345 -9.910407 -9.909657 -9.909086 -9.907558 -9.902701 -9.892283 -1.030673 -1.012301 -0.947254 -0.939528 -0.874735 -0.838066 -0.779474 -0.718277 -0.701610 -0.693883 -0.651698 -0.637352 -0.623804 -0.620760 -0.591704 -0.567994 -0.548841 -0.529394 -0.509696 -0.499915 -0.477140 -0.462388 -0.449002 -0.435338 -0.434151 -0.422907 -0.415834 -0.411613 -0.406836 -0.397869 -0.391566 -0.385008 -0.381183 -0.378881 -0.372058 -0.362496 -0.350417 -0.346794 -0.344897 -0.342450 -0.338103 -0.330710 -0.327053 -0.324601 -0.318406 -0.313616 -0.306564 -0.297264 -0.291274 -0.287965 -0.281651 -0.258627 -0.248559 -0.241627 -0.241114 -0.232103 -0.163261 -0.052288 0.009253 0.015532 0.045993 0.062616 0.078461 0.078549 0.085426 0.089098 0.095237 0.101636 0.107477 0.108175 0.111417 0.113145 0.118074 0.124230 0.127242 0.129695 0.132895 0.137226 0.145423 0.150172 0.153927 0.160143 0.165495 0.167933 0.168831 0.174955 0.177674 0.183670 0.188046 0.189915 0.192628 0.193431 0.201014 0.208695 0.213395 0.218270 0.221563 0.230544 0.231751 0.234840 0.241278 0.247224 0.255022 0.256450 0.262698 0.265826 0.282498 0.291217 0.295769 0.300403 0.303307 0.310787 0.320288 0.325301 0.330983 0.336325 0.337118 0.341366 0.346199 0.351106 0.358965 0.362090 0.376185 0.382156 0.385176 0.393729 0.398284 0.403730 0.410482 0.427603 0.431564 0.442769 0.456353 0.461340 0.477755 0.482018 0.492724 0.499654 0.508633 0.520495 0.527331 0.554642 0.555499 0.583895 0.593954 0.628022 0.643681 0.652192 0.680459 0.697918 0.722487 0.729346 0.745428 0.752251 0.769116 0.784340 0.794479 0.819694 0.828432 0.846052 0.858533 0.872765 0.878502 0.890702 0.897756 0.901511 0.916820 0.919637 0.938396 0.955188 0.961139 0.973901 0.982016 0.994810 1.016963 1.020753 1.034070 1.038391 1.062533 1.070509 1.086331 1.097309 1.099607 1.114319 1.122206 1.127346 1.138250 1.149119 1.155648 1.182161 1.187158 1.196125 1.208452 1.221133 1.239968 1.250068 1.263782 1.310390 1.342586 1.400186 1.418795 1.451592 1.464774 1.542221 1.627531 1.707729 1.752839 1.799027 22.335724 22.383378 22.448186 22.489327 22.539569 22.545769 22.580817 22.590481 22.611850 22.626026 22.644228 22.662012 22.670061 22.681536 31.472786 31.514286 41.507568 41.525055 41.543149 41.562900 29.115361 29.115143 29.117377 29.116898 22.044498 22.050462 15.958707 15.958681 15.959405 15.956587 15.958242 15.958041 15.959315 15.958062 15.957817 15.956513 15.957984 15.955891 15.957759 15.956816 2.320243 2.470252 2.680733 2.773438 2.258124 1.761622 1.401324 1.550154 1.495551 1.547788 1.601580 1.420966 1.428357 1.806936 1.689782 1.538241 1.458974 1.554290 1.345762 1.562690 1.607046 1.161514 1.468778 1.198098 1.210938 1.222936 1.240583 1.356307 1.319582 1.694501 1.394299 1.430935 1.444373 1.561635 1.746799 1.598312 1.181714 1.246903 1.331792 1.288568 1.296319 1.382091 1.416450 1.167913 1.741955 1.732298 1.283965 1.522844 1.312140 1.371709 1.396243 2.312771 2.284376 2.218360 2.299829 2.496462 1.678650 2.445207 2.474537 2.200114 2.030415 1.278357 1.048500 1.436409 1.475175 1.402184 1.440808 1.729494 1.352354 1.268049 1.243816 1.404958 1.290664 1.661954 1.321163 1.530300 1.268605 1.448532 1.304138 1.589120 1.484891 1.326969 1.226593 1.274202 1.195783 1.385848 1.234245 1.324323 1.234223 1.183460 1.295217 1.392698 1.404665 1.181650 1.430456 1.660945 1.314234 1.426507 1.813534 1.355258 1.680431 1.578123 1.448254 1.574170 1.575022 1.674970 2.028242 1.896860 1.460807 1.669977 1.490458 1.820195 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57.390099 80.074249 80.072348 105.849109 105.846620 105.842514 105.840260 9.525127093174D+02 PT5730.400S 2017-11-18T17:13:28.000+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 O O O O N N C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H -0.259007 -0.153459 -0.238494 -0.239844 -0.287655 -0.101733 0.419551 -0.530677 0.009322 -0.495027 -0.430285 -0.416707 -0.493030 -0.758825 0.218432 0.304916 -0.285447 -0.375939 -0.633365 -0.631564 0.234098 0.221575 0.205984 0.220688 0.233926 0.199209 0.210572 0.206354 0.213792 0.254280 0.254425 0.222300 0.218158 0.221425 0.241291 0.228128 0.237312 0.231346 0.234842 0.200504 0.225491 0.228803 0.202782 0.231555 0.00000 -13.99369 -10.06170 -10.05606 -9.98527 -9.95838 -9.95205 -9.92423 -9.91704 -9.91234 -9.91041 -9.90966 -9.90909 -9.90756 -9.90270 -9.89228 -1.03067 -1.01230 -0.94725 -0.93953 -0.87474 -0.83807 -0.77947 -0.71828 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0.51446 0.27587 0.51416 0.28193 0.51368 0.27196 0.51292 0.22645 0.51230 0.22548 0.51071 0.26980 0.50975 0.27781 0.51046 0.27158 0.51373 0.24283 0.51144 0.25597 0.51125 0.27421 0.51458 0.25516 0.51381 0.25554 0.50937 0.29937 0.51301 0.26319 0.51320 0.26133 0.50866 0.29721 0.51447 0.25494 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 O O O O N N C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H -0.264991 -0.182000 -0.243396 -0.278474 -0.264189 -0.096427 0.384121 -0.521465 0.004425 -0.470014 -0.423924 -0.412272 -0.484605 -0.739477 0.230402 0.321069 -0.282418 -0.355729 -0.616320 -0.615389 0.227808 0.218368 0.207884 0.216548 0.229563 0.193482 0.209670 0.203910 0.214365 0.260633 0.262221 0.219483 0.212439 0.217963 0.243444 0.232583 0.214540 0.230266 0.230653 0.191265 0.223794 0.225471 0.194132 0.230587 0.00000 -8.03012370e-01 5.61484588e-01 1.53191833e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.0411 1.4272 3.8937 4.6221 -97.3801 -124.8397 -132.3977 -4.1512 2.6545 -10.7141 20.8257 -6.6339 -14.1919 -4.1512 2.6545 -10.7141 11.2981 -22.3329 143.7395 -7.2690 -21.0436 65.4376 -8.7540 15.4948 47.1832 3.1630 -9975.8718 -928.7360 -1215.1637 90.3310 -74.2991 155.5868 -96.0633 -262.1715 -137.9025 -1871.5953 -1938.6467 -374.3998 8.7029 -94.2051 51.9472 0 -957.0818582 7.529E-9 1.079E-5 15.4834283,-4.9321199,-10.5513084,-3.0863216,1.9735277,-7.965635 C01 [X(C14H24N2O4)] -0.8030124 0.5614846 1.5319183 @ 0.000020083 -0.000005524 -0.000015694 -0.000010160 0.000006866 0.000010197 -0.000037692 0.000018242 0.000002860 0.000003030 -0.000011986 -0.000002771 0.000009680 0.000021120 -0.000012098 -0.000030030 -0.000008643 0.000008580 -0.000007361 0.000016654 0.000017794 0.000010887 -0.000009615 0.000006418 -0.000006784 0.000009749 0.000003350 -0.000002033 0.000017553 -0.000008033 0.000009470 0.000003209 -0.000007494 -0.000005522 0.000000432 -0.000001202 -0.000019634 -0.000007146 0.000001005 0.000011446 -0.000005548 -0.000007917 -0.000017562 -0.000045389 -0.000011159 0.000040215 -0.000004639 0.000010228 0.000014845 -0.000016441 0.000011245 0.000033706 0.000016518 -0.000001229 -0.000013229 0.000008277 0.000002965 0.000010112 -0.000010244 -0.000003890 0.000000187 0.000000055 -0.000006514 0.000001522 0.000002703 -0.000004906 0.000003553 0.000002056 -0.000006104 -0.000001440 0.000002082 0.000002173 -0.000000996 -0.000001559 0.000000085 -0.000002637 0.000003306 -0.000003021 -0.000003867 0.000006954 -0.000003563 0.000000030 0.000006414 0.000000281 -0.000000470 0.000002811 -0.000000448 0.000001378 0.000002425 -0.000003942 0.000003595 0.000005872 -0.000002586 0.000003607 0.000007078 -0.000009583 -0.000001075 0.000000894 -0.000009487 0.000001439 0.000006055 -0.000004141 -0.000011839 -0.000002507 -0.000002863 0.000006755 -0.000001003 0.000004858 -0.000012539 -0.000003450 0.000003863 0.000000606 -0.000007454 0.000013922 0.000003993 -0.000008660 0.000004606 -0.000005108 -0.000004652 0.000010580 0.000003378 -0.000005083 0.000005048 0.000003835 -0.000000450 0.000001765 -0.000002854 -0.000003092 0.000003802 -0.000004519 -0.000004242 0.000003020 260.1607999999998 AuxInfo=1/0/N:14,19,20,12,11,10,18,17,8,13,9,16,15,7,6,5,4,2,3,1/E:(2,3)/CRV:12.3,13.3,17.1,18.1/rA:44OO1OO1NNCCCCCCCCC3C3CCCCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s1;s7;s8;s7;s9;s10s11;s5s7;s9;s1s2s5;s3s4s5;s3;s6s17;s6;s6;s8;s8;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s14;s17;s17;s18;s18;s19;s19;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2070 CBGUSER 000212333 EM64L-G09RevD.01 18-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 126 C1[X(C14H24N2O4)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 260.1607999999998 0 1 AuxInfo=1/0/N:14,19,20,12,11,10,18,17,8,13,9,16,15,7,6,5,4,2,3,1/E:(2,3)/CRV:12.3,13.3,17.1,18.1/rA:44OO1OO1NNCCCCCCCCC3C3CCCCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s1;s7;s8;s7;s9;s10s11;s5s7;s9;s1s2s5;s3s4s5;s3;s6s17;s6;s6;s8;s8;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s14;s17;s17;s18;s18;s19;s19;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-16864.inp" -scrdir="/scratch/" chk=000212333-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 000212333 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 16 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000257 0.000069 0.076908 0.025923 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.103884e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1626.6568400013 248 576 248 77 77 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 44 44 44 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 0 260.1607999999998 AuxInfo=1/0/N:14,19,20,12,11,10,18,17,8,13,9,16,15,7,6,5,4,2,3,1/E:(2,3)/CRV:12.3,13.3,17.1,18.1/rA:44OO1OO1NNCCCCCCCCC3C3CCCCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s1;s7;s8;s7;s9;s10s11;s5s7;s9;s1s2s5;s3s4s5;s3;s6s17;s6;s6;s8;s8;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s14;s17;s17;s18;s18;s19;s19;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.327977 0.000000 4.195354 2.792062 0.000000 4.582291 4.349739 2.348821 0.000000 2.282122 2.413327 2.315563 2.327522 0.000000 7.808383 6.303512 3.785112 4.438985 5.792352 0.000000 1.511997 3.598880 4.687284 4.275601 2.392245 8.104791 0.000000 2.456742 4.588453 5.768429 5.239937 3.544475 9.298853 1.539197 0.000000 3.857739 5.994145 6.790008 5.757398 4.539264 10.061812 2.563434 1.552359 0.000000 2.458994 4.481172 5.623490 5.117950 3.438486 8.717945 1.541691 2.544385 2.999610 0.000000 4.304717 6.553028 7.466723 6.413221 5.165130 10.565640 2.980010 2.540075 1.549919 2.555068 0.000000 3.849337 5.908257 6.671239 5.654548 4.457618 9.533186 2.553838 2.975482 2.563144 1.548691 1.546285 0.000000 2.421276 3.628367 3.682345 2.771454 1.478968 6.868030 1.561726 2.588751 3.229310 2.590990 3.833321 3.231532 0.000000 5.000085 7.093723 7.987770 6.990408 5.821302 11.335781 3.924724 2.548010 1.543293 4.427627 2.561614 3.937190 4.604394 0.000000 1.408126 1.235809 2.836611 3.681648 1.429310 6.489517 2.419701 3.510162 4.834086 3.420584 5.396864 4.765236 2.425403 6.016129 0.000000 3.658014 3.103802 1.378386 1.259320 1.405453 4.506234 3.728443 4.803489 5.635107 4.670584 6.299527 5.526994 2.473449 6.884197 2.557665 0.000000 5.684186 4.192396 1.495277 2.785058 3.686095 2.466136 6.077694 7.131196 8.038633 6.966281 8.732021 7.899037 4.907581 9.216911 4.331742 2.435049 0.000000 6.366343 4.904604 2.488842 3.424922 4.424173 1.479435 6.715153 7.960011 8.792617 7.312492 9.258681 8.214631 5.568309 10.101276 5.058694 3.237955 1.540111 0.000000 8.743510 7.121899 4.902416 5.735191 6.885618 1.475770 9.131337 10.419244 11.218474 9.594713 11.601246 10.460572 7.997022 12.549936 7.434466 5.706792 3.729890 2.476819 0.000000 8.370478 7.176028 4.476183 4.360093 6.189457 1.477681 8.413127 9.536334 10.096071 9.010889 10.605887 9.609264 7.022794 11.342798 7.138594 4.826674 3.185025 2.469761 2.452912 0.000000 2.604122 4.802363 6.437399 6.187909 4.270891 10.061514 2.159074 1.107762 2.183066 2.804461 2.803696 3.366406 3.515119 2.781309 3.885073 5.613263 7.865171 8.676190 11.117620 10.407367 0.000000 2.724071 4.462783 5.488721 5.052891 3.478508 9.084894 2.176068 1.107076 2.201116 3.500172 3.509582 3.986237 2.755694 2.784807 3.480717 4.604806 6.797270 7.805632 10.282362 9.321215 1.782054 0.000000 4.207832 6.117854 6.435601 5.082928 4.297422 9.485404 2.807398 2.176905 1.112581 3.363063 2.165312 2.798763 2.889631 2.164378 4.912337 5.180041 7.553952 8.301952 10.693597 9.384198 3.091724 2.525676 0.000000 2.737755 4.283574 5.227091 4.827436 3.291939 8.041397 2.179795 3.500263 4.001939 1.106771 3.520680 2.201536 2.752714 5.480405 3.333116 4.362673 6.498390 6.637990 8.808659 8.377579 3.809990 4.333603 4.181724 0.000000 2.589676 4.676518 6.287205 6.071839 4.166919 9.496317 2.154847 2.808582 3.407427 1.106513 2.837642 2.185941 3.509946 4.617107 3.783757 5.483047 7.695307 8.053138 10.310451 9.901340 2.614023 3.806050 4.047485 1.780916 0.000000 4.447156 6.767581 8.050099 7.248067 5.738466 11.291070 3.385578 2.809461 2.177547 2.836956 1.110215 2.183465 4.549268 2.778059 5.706438 6.985161 9.394566 9.930611 12.280796 11.437353 2.616981 3.820698 3.081266 3.852668 2.669914 0.000000 5.373545 7.582516 8.286169 6.994198 6.024431 11.209584 3.987350 3.503401 2.188284 3.515380 1.107139 2.189602 4.611971 2.796047 6.399607 7.046950 9.472227 9.962858 12.261726 11.124705 3.815506 4.358082 2.495263 4.364382 3.847653 1.780679 0.000000 4.254847 6.086921 6.363868 5.018499 4.271353 8.957146 2.860322 3.411790 2.853353 2.192287 2.181039 1.109838 2.960315 4.272065 4.901178 5.118120 7.455353 7.723002 9.922166 8.890475 4.071326 4.250050 2.634874 2.517612 3.103156 3.095547 2.494563 0.000000 4.627699 6.627067 7.463386 6.493404 5.332721 10.146196 3.503716 3.971852 3.523427 2.179420 2.193744 1.105919 4.213354 4.747977 5.557784 6.369012 8.667862 8.831956 10.969388 10.230636 4.177909 5.025790 3.814366 2.535910 2.496063 2.505534 2.541182 1.774075 0.000000 3.140452 4.274765 4.037502 2.811203 2.129416 7.155997 2.227703 2.616010 3.027520 3.412188 3.984111 3.744413 1.104168 4.191637 3.134610 2.791707 5.122617 5.974219 8.404827 7.169533 3.680106 2.453528 2.447699 3.759752 4.293895 4.785968 4.631401 3.370231 4.806982 0.000000 3.228686 4.347939 4.035645 2.704896 2.129812 6.734913 2.229784 3.337030 3.600075 2.628179 3.860840 2.953280 1.102710 5.069342 3.200390 2.747111 5.089889 5.487021 7.803131 6.754655 4.249362 3.694479 3.109977 2.526490 3.699322 4.698121 4.480811 2.382690 3.804361 1.783858 0.000000 5.164658 7.043149 7.815631 6.873342 5.808150 11.186090 4.239755 2.800861 2.203338 5.057989 3.530108 4.759371 4.723613 1.105779 6.028051 6.772600 8.987267 10.006219 12.462543 11.184951 3.132989 2.580762 2.521506 6.068054 5.303353 3.802272 3.809069 4.978120 5.669043 4.113230 5.331591 0.000000 5.115583 7.276642 8.520843 7.755834 6.326529 12.003252 4.242596 2.815349 2.194310 4.611982 2.832018 4.257580 5.213821 1.107012 6.283355 7.506084 9.831458 10.709927 13.170482 12.114410 2.592094 3.151789 3.094905 5.713449 4.532731 2.592337 3.171879 4.829810 4.934590 4.954386 5.738304 1.787343 0.000000 5.957737 8.066585 8.775387 7.547670 6.613257 11.959455 4.752163 3.518085 2.198684 5.064933 2.812923 4.257805 5.290378 1.105705 6.943822 7.592794 9.938565 10.771476 13.185275 11.851650 3.802483 3.801788 2.514717 6.081014 5.315795 3.121586 2.592572 4.469876 4.944880 4.828413 5.580926 1.787627 1.787327 0.000000 6.121675 4.334222 2.062057 3.760807 4.345592 2.783668 6.709419 7.682131 8.708272 7.684253 9.480957 8.716716 5.666192 9.807278 4.729049 3.255088 1.099289 2.188823 3.875192 3.728003 8.337431 7.253938 8.290476 7.258801 8.321468 10.077592 10.273553 8.353181 9.507206 5.845770 5.987803 9.502742 10.365905 10.590599 0.000000 6.072366 4.882243 2.127685 2.434055 3.913905 2.722095 6.243430 7.169039 7.923354 7.204611 8.705692 7.964849 4.909882 9.036404 4.811154 2.547768 1.103155 2.200359 4.164369 2.918486 8.007539 6.765205 7.312926 6.825520 8.025785 9.457947 9.356496 7.411045 8.788970 4.910880 5.049090 8.743500 9.747686 9.682286 1.810910 0.000000 6.088589 4.988311 2.695241 2.961190 4.103146 2.169100 6.237347 7.546627 8.243416 6.675406 8.582027 7.456532 5.046227 9.618664 4.908446 2.979170 2.183187 1.116666 3.038156 2.632302 8.304342 7.515108 7.715475 5.943716 7.484375 9.298739 9.224543 6.896846 8.014257 5.519298 4.771915 9.618846 10.257094 10.219433 3.099016 2.584513 0.000000 6.308799 4.624789 2.737183 4.169520 4.652316 2.117270 6.859109 8.169649 9.123916 7.371521 9.514509 8.417599 5.911140 10.456975 4.993388 3.696643 2.162148 1.104359 2.524553 3.382181 8.771028 8.068978 8.752374 6.633174 7.993721 10.088067 10.291028 8.046137 8.971203 6.456880 5.885777 10.406200 10.970675 11.188892 2.462724 3.094117 1.789973 0.000000 8.603161 6.788376 4.872869 6.122933 6.932564 2.122334 9.166255 10.465551 11.390811 9.641255 11.777008 10.640454 8.164702 12.714410 7.272428 5.866662 3.837587 2.701315 1.104058 3.404492 11.076253 10.322237 10.960070 8.850686 10.260778 12.375462 12.513403 10.206408 11.142845 8.639259 8.072780 12.624206 13.258822 13.420603 3.756238 4.501528 3.440416 2.311775 0.000000 8.856078 7.405359 5.306015 5.906716 7.045058 2.180342 9.156973 10.519658 11.240636 9.446070 11.479672 10.244484 8.050610 12.636513 7.628425 5.941433 4.314169 2.852188 1.119416 2.805263 11.215239 10.496352 10.716630 8.580462 10.170742 12.164240 12.098909 9.684109 10.655493 8.543581 7.720032 12.642598 13.255092 13.226020 4.659153 4.745592 3.025765 2.843237 1.800758 0.000000 9.755495 8.107635 5.794817 6.525565 7.837292 2.117424 10.119271 11.364948 12.134617 10.626518 12.564329 11.450841 8.928113 13.434585 8.428567 6.595935 4.492781 3.417685 1.105194 2.674916 12.093748 11.177076 11.561202 9.860267 11.366704 13.275649 13.195409 10.868883 11.977187 9.258521 8.733579 13.301487 14.090806 14.048658 4.526211 4.765746 3.995756 3.570456 1.785945 1.796777 0.000000 9.413062 8.140217 5.425390 5.355318 7.225586 2.121576 9.471174 10.553209 11.101066 10.103260 11.652349 10.683324 8.063525 12.307515 8.157439 5.843558 4.036282 3.411082 2.702343 1.104781 11.434855 10.287590 10.359487 9.480886 10.995946 12.498793 12.149338 9.943204 11.312121 8.147653 7.813817 12.102433 13.100993 12.800798 4.376854 3.711112 3.706215 4.217365 3.683129 3.163200 2.449741 0.000000 8.486743 7.490045 4.903888 4.476029 6.333852 2.173027 8.407715 9.598563 10.049201 8.830394 10.412239 9.324779 7.024153 11.360249 7.344811 5.050047 3.827508 2.857261 2.773105 1.119150 10.481047 9.502468 9.318824 8.127901 9.750694 11.267321 10.869624 8.555155 9.854280 7.246796 6.587904 11.300649 12.143564 11.805507 4.540630 3.611890 2.596025 3.697732 3.800182 2.661174 3.082264 1.801200 0.000000 7.905026 6.865313 4.087439 3.642657 5.655512 2.130691 7.853328 8.861440 9.367858 8.568731 9.982896 9.101385 6.396553 10.544194 6.713639 4.261845 2.864917 2.672566 3.409734 1.103294 9.780248 8.577268 8.608096 8.047713 9.496100 10.847881 10.474955 8.355918 9.803243 6.403688 6.185068 10.327758 11.356011 11.032270 3.503676 2.246588 2.764424 3.738066 4.236397 3.815916 3.681971 1.785112 1.794153 0.000000 C14H24N2O4 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 0 260.1607999999998 AuxInfo=1/0/N:14,19,20,12,11,10,18,17,8,13,9,16,15,7,6,5,4,2,3,1/E:(2,3)/CRV:12.3,13.3,17.1,18.1/rA:44OO1OO1NNCCCCCCCCC3C3CCCCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s1;s7;s8;s7;s9;s10s11;s5s7;s9;s1s2s5;s3s4s5;s3;s6s17;s6;s6;s8;s8;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s14;s17;s17;s18;s18;s19;s19;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.7865506 0.1234009 0.1180328 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= 14196 NPrTT= 71368 LenC2= 11709 LenP2D= 36420. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 248 RedAO= T EigKep= 1.67D-03 NBF= 248 NBsUse= 248 1.00D-06 EigRej= -1.00D+00 NBFU= 248 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= 233 233 233 233 233 MxSgAt= 44 MxSgA2= 44. 1 Closed 1 0 1 -956.561444376589 -956.694856764330 -0.133412387741 -956.821590710447 -0.126733946117 -955.940132130224 0.881458580222 -957.022104649376 -1.081972519151 -957.078771336693 -0.056666687317 -957.081131655100 -0.002360318407 -957.081331079248 -0.000199424148 -957.081390148649 -0.000059069400 -957.081750185542 -0.000360036893 -957.081752179151 -0.000001993609 -957.081751570850 0.000000608301 -957.081752944639 -0.000001373789 -957.081753026212 -0.000000081573 -957.081753029373 -0.000000003160 -957.081753029660 -0.000000000287 -957.081753029678 -0.000000000018 -957.081753029754 -0.000000000076 -957.081753030 18 9.525132293501e+02 -5.486863511101e+03 1.950611688720e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 206542 IEndB= 206542 NGot= 402653184 MDV= 402525035 LenX= 402525035 LenY= 402463090 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= 44. Will process 45 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111 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= 402652492 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= 690000000 NMat= 135 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= 135 NMatS0= 135 NMatT0= 0 NMatD0= 135 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 135 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 132 vectors produced by pass 0 Test12= 1.32D-14 1.00D-09 XBig12= 2.12D+02 5.35D+00. AX will form 132 AO Fock derivatives at one time. 132 vectors produced by pass 1 Test12= 1.32D-14 1.00D-09 XBig12= 1.35D+02 4.14D+00. 132 vectors produced by pass 2 Test12= 1.32D-14 1.00D-09 XBig12= 4.43D-01 7.18D-02. 132 vectors produced by pass 3 Test12= 1.32D-14 1.00D-09 XBig12= 1.60D-04 1.01D-03. 68 vectors produced by pass 4 Test12= 1.32D-14 1.00D-09 XBig12= 2.48D-08 1.27D-05. 8 vectors produced by pass 5 Test12= 1.32D-14 1.00D-09 XBig12= 1.30D-12 1.23D-07. 2 vectors produced by pass 6 Test12= 1.32D-14 1.00D-09 XBig12= 5.66D-16 1.65D-09. InvSVY: IOpt=1 It= 1 EMax= 1.95D-14 Solved reduced A of dimension 606 with 135 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 178.62 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 231.960 -7.728 162.967 0.881 1.578 140.928 309.982 -12.360 318.043 11.512 7.574 221.430 (Enter /mnt/data/applications/G09/g09/l716.exe) PT4543.500S 2017-11-18T17:32:33.000+01:00 -18.80963 -18.80478 -18.76126 -18.75650 -14.06744 -13.99368 -10.06170 -10.05607 -9.98527 -9.95839 -9.95205 -9.92423 -9.91703 -9.91234 -9.91040 -9.90965 -9.90907 -9.90755 -9.90268 -9.89228 -1.03068 -1.01231 -0.94726 -0.93953 -0.87474 -0.83806 -0.77946 -0.71828 -0.70161 -0.69389 -0.65170 -0.63735 -0.62380 -0.62076 -0.59171 -0.56800 -0.54884 -0.52939 -0.50970 -0.49991 -0.47714 -0.46240 -0.44899 -0.43533 -0.43414 -0.42290 -0.41584 -0.41161 -0.40684 -0.39787 -0.39156 -0.38501 -0.38119 -0.37888 -0.37206 -0.36250 -0.35042 -0.34679 -0.34490 -0.34245 -0.33810 -0.33071 -0.32705 -0.32460 -0.31841 -0.31362 -0.30657 -0.29726 -0.29127 -0.28796 -0.28165 -0.25863 -0.24856 -0.24163 -0.24112 -0.23210 -0.16325 -0.05230 0.00925 0.01553 0.04600 0.06261 0.07847 0.07855 0.08542 0.08911 0.09524 0.10164 0.10748 0.10818 0.11142 0.11312 0.11808 0.12423 0.12724 0.12970 0.13290 0.13724 0.14543 0.15018 0.15393 0.16015 0.16551 0.16792 0.16883 0.17496 0.17768 0.18367 0.18805 0.18992 0.19261 0.19343 0.20101 0.20869 0.21340 0.21827 0.22157 0.23055 0.23176 0.23485 0.24128 0.24723 0.25502 0.25645 0.26270 0.26583 0.28250 0.29121 0.29578 0.30040 0.30332 0.31079 0.32028 0.32530 0.33102 0.33633 0.33713 0.34138 0.34619 0.35110 0.35898 0.36209 0.37618 0.38218 0.38520 0.39376 0.39829 0.40374 0.41049 0.42761 0.43158 0.44276 0.45636 0.46136 0.47778 0.48204 0.49272 0.49966 0.50865 0.52050 0.52732 0.55464 0.55556 0.58388 0.59393 0.62801 0.64367 0.65220 0.68044 0.69797 0.72250 0.72937 0.74551 0.75224 0.76910 0.78432 0.79448 0.81971 0.82843 0.84604 0.85853 0.87276 0.87851 0.89071 0.89775 0.90152 0.91683 0.91966 0.93840 0.95519 0.96113 0.97390 0.98202 0.99481 1.01695 1.02075 1.03406 1.03838 1.06254 1.07050 1.08633 1.09731 1.09961 1.11431 1.12221 1.12735 1.13825 1.14913 1.15567 1.18215 1.18715 1.19612 1.20846 1.22114 1.23996 1.25006 1.26377 1.31041 1.34259 1.40018 1.41881 1.45159 1.46479 1.54223 1.62758 1.70773 1.75285 1.79904 22.33572 22.38338 22.44820 22.48933 22.53957 22.54577 22.58083 22.59048 22.61185 22.62603 22.64424 22.66202 22.67008 22.68155 31.47277 31.51430 41.50757 41.52506 41.54314 41.56289 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 O O O O N N C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H -0.264939 -0.182026 -0.243433 -0.278501 -0.264083 -0.096421 0.384414 -0.521089 0.004304 -0.470577 -0.423833 -0.412028 -0.484983 -0.739407 0.230354 0.321152 -0.282505 -0.355540 -0.616287 -0.615383 0.227702 0.218329 0.207886 0.216638 0.229594 0.193403 0.209640 0.203839 0.214341 0.260730 0.262322 0.219466 0.212417 0.217936 0.243473 0.232585 0.214480 0.230222 0.230639 0.191232 0.223776 0.225468 0.194119 0.230576 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 O O O O N N C C C C C C C C C C C C C C -0.264939 -0.182026 -0.243433 -0.278501 -0.264083 -0.096421 0.384414 -0.075058 0.212190 -0.024344 -0.020791 0.006152 0.038069 -0.089588 0.230354 0.321152 0.193553 0.089162 0.029360 0.034779 0.00000 7.36179212e-01 -1.59353007e+00 4.74506673e-01 2.31959991e+02 -7.72751078e+00 1.62967026e+02 8.81083451e-01 1.57780013e+00 1.40927743e+02 -13.1862 -5.8751 -0.0004 0.0004 0.0007 4.7512 13.7658 24.3453 26.7043 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 4.9755 18.4279 24.1511 34.4097 67.9517 68.3500 80.6640 96.8667 129.3302 137.4328 179.4647 199.0490 210.1707 213.0861 223.4987 240.0187 249.9395 266.9073 286.8871 315.9961 323.4040 338.3860 349.2850 397.2461 400.9168 411.7873 419.2636 434.2116 460.7846 491.4382 507.5966 594.8591 679.3095 682.2750 688.7537 708.7172 739.0059 766.7985 798.9517 806.3463 825.2212 851.7597 860.7965 884.7261 903.0467 933.6172 942.1468 955.5202 978.0214 983.2702 1006.1883 1024.0311 1031.5118 1038.4119 1064.0478 1071.9900 1073.4836 1085.5847 1090.9877 1103.1891 1120.8869 1139.2841 1140.1572 1163.6364 1183.1609 1184.8174 1188.6124 1213.3449 1252.5712 1262.5040 1272.3718 1284.3560 1288.6276 1293.8672 1300.2552 1303.8042 1311.1653 1328.2865 1335.2760 1336.6632 1346.4566 1354.4915 1365.1467 1382.4535 1385.2341 1422.4827 1441.7156 1452.1726 1456.8073 1461.1548 1461.8042 1469.3790 1470.1101 1473.2979 1475.3165 1476.5006 1478.1314 1480.3845 1487.1592 1496.0042 1605.5685 1721.0343 2858.2294 2868.5505 2896.2108 2942.4233 2965.6466 2970.4270 2972.3426 2985.2751 2993.7325 3014.7568 3020.6866 3026.7932 3033.0719 3041.2167 3042.8021 3046.1655 3052.8162 3057.3011 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