Gaussian 09 GINC-KIMIK2032 CBGUSER 000199014 EM64L-G09RevD.01 2-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 304.21489999999983 0 1 AuxInfo=1/0/N:14,11,8,24,21,22,17,18,7,15,16,19,20,13,12,23,6,10,9,5,4,3,2,1/E:(5,6)(7,8)(10,11)(12,13)/CRV:4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,23.1/rA:44OO1ONNC3CCC3C3CC3C3CC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;s4;;s6;s7;s1s4s6;s2s5s6;s8;s4;s5;s11;s12;s12;s13;s13;s15;s16;s17;s18;s3s19s20;s21s22;s7;s7;s8;s8;s11;s11;s14;s14;s14;s15;s16;s17;s18;s1;s19;s20;s21;s22;s24;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-18509.inp" -scrdir="/scratch/" chk=000199014.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 000199014 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 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 1 2 3 3 4 4 4 5 5 6 6 6 7 7 7 8 8 8 11 11 11 12 12 13 13 14 14 14 15 15 16 16 17 17 18 18 19 19 20 20 21 21 22 22 24 9 38 10 23 44 5 9 12 10 13 7 9 10 8 25 26 11 27 28 14 29 30 15 16 17 18 31 32 33 19 34 20 35 21 36 22 37 23 39 23 40 24 41 24 42 43 1.3442 1.0 1.203 1.3695 0.9905 1.4427 1.4584 1.4616 1.4831 1.4436 1.4847 1.3656 1.4721 1.5372 1.1106 1.1122 1.5339 1.1101 1.1061 1.5272 1.1074 1.108 1.41 1.4034 1.4099 1.405 1.0954 1.0957 1.0965 1.3881 1.0941 1.3956 1.0921 1.3941 1.0931 1.3973 1.0875 1.4092 1.0899 1.4032 1.086 1.3998 1.09 1.3972 1.0893 1.0872 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 23 5 5 9 4 4 10 7 7 9 6 6 6 8 8 25 7 7 7 11 11 27 1 1 4 2 2 5 8 8 8 14 14 29 4 4 15 5 5 17 11 11 11 31 31 32 12 12 19 12 12 20 13 13 21 13 13 22 15 15 23 16 16 23 17 17 24 18 18 24 3 3 19 21 21 22 1 3 4 4 4 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 38 44 9 12 12 10 13 13 9 10 10 8 25 26 25 26 26 11 27 28 27 28 28 4 6 6 5 6 6 14 29 30 29 30 30 15 16 16 17 18 18 31 32 33 32 33 33 19 34 34 20 35 35 21 36 36 22 37 37 23 39 39 23 40 40 24 41 41 24 42 42 19 20 20 22 43 43 112.7927 112.4484 104.0596 114.1408 115.964 108.6098 117.1075 122.7554 128.8343 123.3872 107.7756 111.5071 109.7625 109.3217 110.2447 109.7849 106.0697 111.3466 109.4265 109.9357 110.0357 110.1454 105.7998 120.9846 126.3934 112.4441 121.3351 133.1922 105.3761 111.5575 110.0059 109.8388 109.7224 109.6212 105.9392 122.8541 116.0149 121.1157 116.6977 122.7898 120.4704 111.2171 111.6417 111.4798 107.5244 107.4281 107.3257 119.7195 119.8648 120.4122 119.6997 120.309 119.9885 119.2467 120.3318 120.4127 119.2691 120.9025 119.8268 118.5934 121.8374 119.5679 118.542 120.3725 121.079 120.6382 119.4471 119.9147 120.6426 119.4421 119.9146 114.9788 122.7096 122.3113 119.7258 120.0697 120.2039 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 38 38 44 44 9 9 12 12 5 5 12 12 5 5 9 9 4 4 13 13 4 4 10 10 9 9 9 10 10 10 7 7 10 10 7 7 9 9 6 6 6 25 25 25 26 26 26 7 7 7 27 27 27 28 28 28 8 8 8 29 29 29 30 30 30 4 4 16 16 4 4 15 15 5 5 18 18 5 5 17 17 12 12 34 34 12 12 35 35 13 13 36 36 13 13 37 37 15 15 39 39 16 16 40 40 17 17 41 41 18 18 42 42 1 1 3 3 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 9 9 23 23 5 5 5 5 9 9 9 9 12 12 12 12 10 10 10 10 13 13 13 13 7 7 7 7 7 7 9 9 9 9 10 10 10 10 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 11 11 11 14 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 23 23 23 23 24 24 24 24 24 24 24 24 4 6 19 20 10 13 10 13 1 6 1 6 15 16 15 16 2 6 2 6 17 18 17 18 8 25 26 8 25 26 1 4 1 4 2 5 2 5 11 27 28 11 27 28 11 27 28 14 29 30 14 29 30 14 29 30 31 32 33 31 32 33 31 32 33 19 34 19 34 20 35 20 35 21 36 21 36 22 37 22 37 23 39 23 39 23 40 23 40 24 41 24 41 24 42 24 42 3 20 3 20 3 19 3 19 22 43 22 43 21 43 21 43 -8.0676 177.1564 178.4999 -1.6799 13.2157 157.6769 140.5755 -74.9632 172.6317 -11.9165 46.4115 -138.1367 -39.9129 138.6758 81.0405 -100.3709 172.8245 -10.3048 30.7935 -152.3359 173.037 -4.6107 -47.884 134.4684 -119.7556 2.7091 118.6635 60.9458 -176.5895 -60.635 1.4193 -173.736 -179.1957 5.6489 -1.3732 -177.7063 179.2006 2.8675 179.184 -58.9537 56.8337 56.9967 178.859 -65.3536 -59.5042 62.3581 178.1455 179.7475 -58.2479 57.9868 58.2392 -179.7562 -63.5215 -58.0233 63.9813 -179.784 -179.6214 60.2769 -59.7516 58.2107 -61.891 178.0805 -57.735 -177.8366 62.1349 179.7222 0.3988 1.2037 -178.1197 179.6875 -0.9146 -1.6974 177.7005 -177.1054 3.9679 0.6002 -178.3265 176.6007 -3.8692 -0.961 178.5692 -0.2318 -179.8111 179.0879 -0.4914 1.1968 -179.7283 -178.203 0.8718 0.1669 -179.8038 179.0928 -0.8779 0.5616 -179.7414 -178.9737 0.7233 179.5811 -0.2398 -0.8298 179.3493 179.9469 -0.246 0.8789 -179.314 -0.5636 179.7112 179.4071 -0.3182 0.1943 179.9192 -179.5013 0.2236 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 246 264 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= 17020 NPrTT= 87300 LenC2= 14422 LenP2D= 44906. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 280 RedAO= T EigKep= 5.55D-04 NBF= 280 NBsUse= 280 1.00D-06 EigRej= -1.00D+00 NBFU= 280 Using GEDIIS/GDIIS optimizer. local minimum Step number 27 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00135 0.00250 0.00275 0.00386 0.00435 0.00703 0.00847 0.00919 0.01402 0.01527 0.01592 0.01739 0.01820 0.01988 0.02021 0.02033 0.02056 0.02066 0.02074 0.02081 0.02095 0.02102 0.02103 0.02106 0.02119 0.02121 0.02129 0.02136 0.02154 0.02287 0.02553 0.02833 0.03436 0.03522 0.03915 0.04220 0.04742 0.04811 0.05313 0.05468 0.05562 0.08204 0.08389 0.09190 0.12070 0.12223 0.13136 0.14930 0.15241 0.15723 0.15934 0.15979 0.15993 0.15999 0.16000 0.16007 0.16015 0.16027 0.16053 0.16070 0.16176 0.17717 0.19292 0.20385 0.21742 0.21895 0.22003 0.22054 0.22246 0.22603 0.22883 0.23053 0.23522 0.23749 0.24078 0.24807 0.25119 0.25344 0.25968 0.27766 0.28436 0.29161 0.29671 0.31438 0.32217 0.32496 0.32634 0.32825 0.32876 0.33003 0.33327 0.34092 0.34179 0.34212 0.34301 0.34439 0.34527 0.34641 0.34722 0.34847 0.34891 0.34965 0.35181 0.35413 0.35532 0.36926 0.38290 0.38969 0.41041 0.41620 0.41802 0.42202 0.44408 0.44719 0.45046 0.45492 0.45744 0.45996 0.46776 0.47719 0.48507 0.49536 0.50051 0.51504 0.53635 0.84421 RFO step: Lambda=-1.16777933D-08. 1 2 0.00074897 0.00000038 0.00000023 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 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 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 2.60417 1.88179 2.39160 2.64814 1.86952 2.71465 2.69185 2.73528 2.75469 2.70149 2.84187 2.60096 2.76483 2.93607 2.09019 2.09421 2.91905 2.09231 2.09518 2.91789 2.09695 2.09588 2.68078 2.67671 2.68416 2.68167 2.08957 2.09098 2.09055 2.65409 2.06736 2.67040 2.07136 2.66503 2.06324 2.66643 2.06587 2.67886 2.06674 2.67476 2.07322 2.67311 2.07045 2.67128 2.07086 2.06969 1.94490 1.94584 1.84015 2.08182 2.09742 1.89786 2.09259 2.20224 2.25065 2.15917 1.87332 1.97125 1.91264 1.89984 1.91262 1.89002 1.87487 1.96164 1.89880 1.90694 1.91291 1.91354 1.86758 2.10072 2.22398 1.95814 2.16278 2.27044 1.84976 1.96690 1.90841 1.90362 1.91238 1.91265 1.85659 2.12772 2.05866 2.09674 2.06831 2.11932 2.09556 1.94706 1.93628 1.93535 1.88207 1.88198 1.87842 2.09182 2.08711 2.10423 2.09506 2.08998 2.09634 2.08433 2.08537 2.11310 2.08920 2.09556 2.09832 2.09476 2.11649 2.07191 2.08608 2.09041 2.10632 2.11006 2.07802 2.09510 2.10551 2.08176 2.09586 2.03175 2.15021 2.10116 2.08156 2.10128 2.10035 -0.21241 2.89871 3.12914 -0.00072 0.09911 2.82318 2.52189 -1.03724 3.02410 -0.09136 0.60918 -2.50628 -0.54211 2.61210 1.77494 -1.35404 3.04869 -0.07342 0.35771 -2.76440 2.89054 -0.24907 -0.74686 2.39671 -1.87981 0.25784 2.30360 1.25063 -2.89490 -0.84915 0.06512 -3.10487 -3.06675 0.04644 0.04759 -3.11513 -3.10309 0.01737 -3.09865 -0.97691 1.05632 1.04688 -3.11457 -1.08134 -0.99326 1.12848 -3.12148 -3.13057 -0.99925 1.02435 1.03894 -3.11293 -1.08932 -1.00611 1.12521 -3.13438 -3.13689 1.04752 -1.03886 1.01721 -1.08156 3.11524 -1.01374 -3.11251 1.08429 -3.11302 0.03746 0.01568 -3.11702 3.08994 -0.11615 -0.03927 3.03783 3.14007 0.02791 -0.00348 -3.11564 3.12845 -0.02915 -0.01113 3.11446 0.01555 -3.13456 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0.00001 0.00001 -0.00001 0.00000 0.00002 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00044 0.00022 0.00007 0.00012 -0.00003 -0.00038 0.00054 0.00019 -0.00019 -0.00001 -0.00070 -0.00051 0.00025 0.00020 0.00083 0.00078 0.00005 0.00005 0.00039 0.00039 -0.00002 -0.00004 -0.00042 -0.00044 0.00077 0.00071 0.00083 0.00032 0.00027 0.00039 -0.00015 -0.00035 0.00023 0.00003 0.00031 0.00031 -0.00005 -0.00005 0.00000 0.00000 0.00000 0.00005 0.00004 0.00005 -0.00002 -0.00003 -0.00003 -0.00012 -0.00015 -0.00013 -0.00012 -0.00015 -0.00013 -0.00012 -0.00015 -0.00013 -0.00022 -0.00022 -0.00021 -0.00020 -0.00020 -0.00018 -0.00022 -0.00022 -0.00020 0.00001 -0.00003 0.00006 0.00002 -0.00003 -0.00017 -0.00007 -0.00022 -0.00002 -0.00004 0.00000 -0.00002 0.00002 0.00005 0.00000 0.00003 0.00001 -0.00002 0.00005 0.00002 0.00002 0.00000 0.00016 0.00014 0.00001 0.00000 0.00003 0.00002 0.00000 0.00001 -0.00003 -0.00002 -0.00001 -0.00006 0.00002 -0.00003 -0.00001 0.00005 0.00002 0.00007 -0.00001 0.00001 0.00000 0.00001 0.00000 -0.00001 -0.00001 -0.00002 0.00001 0.00000 -0.00003 0.00001 0.00000 -0.00003 -0.00011 -0.00010 0.00015 0.00002 0.00000 0.00003 -0.00007 0.00003 -0.00001 -0.00003 0.00000 0.00001 0.00000 0.00002 0.00001 -0.00001 0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00005 0.00002 0.00019 -0.00004 -0.00001 -0.00007 0.00004 -0.00007 0.00002 -0.00016 0.00002 0.00009 -0.00004 0.00003 0.00007 0.00007 0.00001 -0.00005 -0.00001 -0.00004 0.00001 0.00006 -0.00007 0.00000 -0.00004 0.00006 -0.00002 -0.00008 -0.00001 0.00005 -0.00003 0.00007 0.00002 -0.00005 0.00006 0.00000 -0.00005 0.00003 0.00003 0.00003 -0.00009 0.00003 0.00003 0.00001 0.00001 0.00001 -0.00002 0.00001 -0.00001 0.00002 -0.00002 -0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00003 -0.00001 0.00000 0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00002 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00131 0.00096 0.00005 0.00006 -0.00009 -0.00038 0.00029 0.00000 -0.00024 0.00007 -0.00054 -0.00024 -0.00007 -0.00007 0.00030 0.00030 0.00003 0.00009 0.00031 0.00037 0.00007 0.00004 -0.00026 -0.00029 0.00096 0.00082 0.00097 0.00048 0.00034 0.00049 -0.00011 -0.00044 0.00031 -0.00002 0.00042 0.00035 0.00002 -0.00004 0.00000 0.00005 0.00004 0.00012 0.00016 0.00015 0.00004 0.00009 0.00007 0.00053 0.00042 0.00046 0.00047 0.00036 0.00040 0.00048 0.00038 0.00042 -0.00033 -0.00032 -0.00029 -0.00024 -0.00022 -0.00019 -0.00027 -0.00026 -0.00023 0.00004 0.00002 0.00003 0.00001 -0.00005 -0.00013 -0.00005 -0.00012 -0.00004 -0.00004 -0.00001 -0.00002 0.00003 0.00007 0.00000 0.00004 0.00001 -0.00002 0.00003 0.00000 0.00002 0.00000 0.00009 0.00007 0.00002 0.00000 0.00002 0.00001 0.00000 0.00001 -0.00004 -0.00003 -0.00002 -0.00004 0.00001 -0.00001 0.00001 0.00002 0.00003 0.00004 -0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00001 -0.00002 2.60418 1.88179 2.39157 2.64815 1.86952 2.71462 2.69173 2.73519 2.75484 2.70151 2.84187 2.60100 2.76476 2.93611 2.09019 2.09418 2.91905 2.09232 2.09518 2.91791 2.09695 2.09587 2.68079 2.67671 2.68415 2.68166 2.08957 2.09098 2.09055 2.65409 2.06736 2.67041 2.07137 2.66503 2.06324 2.66643 2.06588 2.67887 2.06674 2.67476 2.07322 2.67312 2.07045 2.67128 2.07086 2.06970 1.94491 1.94585 1.84021 2.08185 2.09761 1.89782 2.09258 2.20217 2.25070 2.15910 1.87334 1.97110 1.91265 1.89993 1.91258 1.89005 1.87494 1.96171 1.89882 1.90688 1.91290 1.91350 1.86759 2.10079 2.22390 1.95814 2.16274 2.27050 1.84974 1.96682 1.90840 1.90367 1.91234 1.91272 1.85661 2.12767 2.05871 2.09673 2.06825 2.11935 2.09558 1.94708 1.93619 1.93538 1.88210 1.88199 1.87843 2.09183 2.08708 2.10424 2.09506 2.09000 2.09632 2.08433 2.08537 2.11310 2.08918 2.09555 2.09834 2.09475 2.11649 2.07191 2.08609 2.09042 2.10631 2.11004 2.07803 2.09509 2.10550 2.08177 2.09586 2.03175 2.15021 2.10116 2.08157 2.10127 2.10034 -0.21111 2.89966 3.12919 -0.00065 0.09902 2.82280 2.52218 -1.03723 3.02386 -0.09129 0.60864 -2.50651 -0.54219 2.61203 1.77523 -1.35374 3.04871 -0.07334 0.35803 -2.76403 2.89060 -0.24903 -0.74712 2.39643 -1.87884 0.25866 2.30456 1.25111 -2.89456 -0.84867 0.06501 -3.10531 -3.06645 0.04643 0.04801 -3.11478 -3.10306 0.01733 -3.09865 -0.97686 1.05636 1.04699 -3.11441 -1.08119 -0.99322 1.12856 -3.12140 -3.13004 -0.99883 1.02481 1.03941 -3.11256 -1.08892 -1.00563 1.12558 -3.13396 -3.13722 1.04721 -1.03915 1.01697 -1.08178 3.11505 -1.01401 -3.11277 1.08406 -3.11298 0.03748 0.01572 -3.11700 3.08988 -0.11627 -0.03932 3.03771 3.14003 0.02787 -0.00349 -3.11566 3.12848 -0.02908 -0.01113 3.11450 0.01556 -3.13458 -3.13500 -0.00195 0.03133 -3.13924 -3.04547 0.06715 0.01635 -3.13104 3.12803 -0.01936 0.01319 -3.13966 -3.11241 0.01792 3.12951 -0.02348 -0.00376 3.12644 3.12932 -0.00008 0.01697 -3.11243 -0.01436 3.13143 3.13309 -0.00430 -0.00056 3.13683 -3.13081 0.00658 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000019 0.000004 0.004168 0.000749 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.827258e-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 R46 1 1 2 3 3 4 4 4 5 5 6 6 6 7 7 7 8 8 8 11 11 11 12 12 13 13 14 14 14 15 15 16 16 17 17 18 18 19 19 20 20 21 21 22 22 24 9 38 10 23 44 5 9 12 10 13 7 9 10 8 25 26 11 27 28 14 29 30 15 16 17 18 31 32 33 19 34 20 35 21 36 22 37 23 39 23 40 24 41 24 42 43 1.3781 0.9958 1.2656 1.4013 0.9893 1.4365 1.4245 1.4474 1.4577 1.4296 1.5039 1.3764 1.4631 1.5537 1.1061 1.1082 1.5447 1.1072 1.1087 1.5441 1.1097 1.1091 1.4186 1.4165 1.4204 1.4191 1.1058 1.1065 1.1063 1.4045 1.094 1.4131 1.0961 1.4103 1.0918 1.411 1.0932 1.4176 1.0937 1.4154 1.0971 1.4145 1.0956 1.4136 1.0959 1.0952 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 9 23 5 5 9 4 4 10 7 7 9 6 6 6 8 8 25 7 7 7 11 11 27 1 1 4 2 2 5 8 8 8 14 14 29 4 4 15 5 5 17 11 11 11 31 31 32 12 12 19 12 12 20 13 13 21 13 13 22 15 15 23 16 16 23 17 17 24 18 18 24 3 3 19 21 21 22 1 3 4 4 4 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 38 44 9 12 12 10 13 13 9 10 10 8 25 26 25 26 26 11 27 28 27 28 28 4 6 6 5 6 6 14 29 30 29 30 30 15 16 16 17 18 18 31 32 33 32 33 33 19 34 34 20 35 35 21 36 36 22 37 37 23 39 39 23 40 40 24 41 41 24 42 42 19 20 20 22 43 43 111.4344 111.4885 105.433 119.2798 120.1732 108.7396 119.8963 126.1793 128.9529 123.7113 107.3334 112.9444 109.5859 108.8526 109.5848 108.2903 107.4219 112.3936 108.7934 109.2593 109.6015 109.6379 107.0044 120.3626 127.4245 112.1932 123.9182 130.0868 105.9836 112.6949 109.3441 109.0697 109.5712 109.5868 106.3748 121.9096 117.9523 120.1342 118.5053 121.4282 120.0665 111.5581 110.9406 110.8875 107.8347 107.8298 107.6255 119.8524 119.5823 120.5633 120.0383 119.7469 120.1113 119.4235 119.4829 121.0717 119.7022 120.0668 120.2247 120.0209 121.2657 118.7116 119.5238 119.7717 120.6834 120.8973 119.0617 120.0402 120.6366 119.2762 120.084 116.411 123.1978 120.3878 119.2644 120.3942 120.341 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 38 38 44 44 9 9 12 12 5 5 12 12 5 5 9 9 4 4 13 13 4 4 10 10 9 9 9 10 10 10 7 7 10 10 7 7 9 9 6 6 6 25 25 25 26 26 26 7 7 7 27 27 27 28 28 28 8 8 8 29 29 29 30 30 30 4 4 16 16 4 4 15 15 5 5 18 18 5 5 17 17 12 12 34 34 12 12 35 35 13 13 36 36 13 13 37 37 15 15 39 39 16 16 40 40 17 17 41 41 18 18 42 1 1 3 3 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 9 9 23 23 5 5 5 5 9 9 9 9 12 12 12 12 10 10 10 10 13 13 13 13 7 7 7 7 7 7 9 9 9 9 10 10 10 10 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 11 11 11 14 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 23 23 23 23 24 24 24 24 24 24 24 4 6 19 20 10 13 10 13 1 6 1 6 15 16 15 16 2 6 2 6 17 18 17 18 8 25 26 8 25 26 1 4 1 4 2 5 2 5 11 27 28 11 27 28 11 27 28 14 29 30 14 29 30 14 29 30 31 32 33 31 32 33 31 32 33 19 34 19 34 20 35 20 35 21 36 21 36 22 37 22 37 23 39 23 39 23 40 23 40 24 41 24 41 24 42 24 42 3 20 3 20 3 19 3 19 22 43 22 43 21 43 21 -12.1704 166.0836 179.2867 -0.0412 5.6788 161.7562 144.4934 -59.4293 173.268 -5.2346 34.9034 -143.5992 -31.0608 149.6622 101.6965 -77.5805 174.6768 -4.2069 20.4953 -158.3884 165.6156 -14.2707 -42.7921 137.3216 -107.7049 14.7733 131.9863 71.656 -165.8658 -48.6528 3.7311 -177.8959 -175.712 2.6611 2.7269 -178.4839 -177.7937 0.9955 -177.5395 -55.9729 60.5226 59.9816 -178.4517 -61.9562 -56.9096 64.657 -178.8475 -179.3686 -57.253 58.691 59.5269 -178.3575 -62.4135 -57.6461 64.4695 -179.5865 -179.7307 60.0186 -59.5224 58.2818 -61.9689 178.4901 -58.083 -178.3336 62.1254 -178.3631 2.1466 0.8985 -178.5918 177.0402 -6.6546 -2.2501 174.055 179.9127 1.599 -0.1994 -178.5132 179.2469 -1.6701 -0.6376 178.4453 0.8909 -179.5972 -179.6239 -0.1119 1.7939 -179.865 -174.4977 3.8434 0.9358 -179.3959 179.222 -1.1097 0.7555 -179.89 -178.326 1.0285 179.3087 -1.3432 -0.2157 179.1324 179.2966 -0.0057 0.9709 -178.3313 -0.8222 179.4182 179.5127 -0.2469 -0.0324 179.7273 -179.3817 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 304.21489999999983 AuxInfo=1/0/N:14,11,8,24,21,22,17,18,7,15,16,19,20,13,12,23,6,10,9,5,4,3,2,1/E:(5,6)(7,8)(10,11)(12,13)/CRV:4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,23.1/rA:44OO1ONNC3CCC3C3CC3C3CC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;s4;;s6;s7;s1s4s6;s2s5s6;s8;s4;s5;s11;s12;s12;s13;s13;s15;s16;s17;s18;s3s19s20;s21s22;s7;s7;s8;s8;s11;s11;s14;s14;s14;s15;s16;s17;s18;s1;s19;s20;s21;s22;s24;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.762769 0.000000 6.297133 8.506054 0.000000 2.439692 3.509074 5.589803 0.000000 3.569227 2.345812 6.340887 1.442655 0.000000 2.418659 2.457400 7.499206 2.347822 2.350474 0.000000 3.095131 3.133687 8.728946 3.794060 3.784133 1.484658 0.000000 4.181370 3.327122 9.188465 4.718551 4.432102 2.498135 1.537220 0.000000 1.344202 3.478291 6.372075 1.458364 2.286983 1.365576 2.571316 3.622623 0.000000 3.604826 1.203042 7.562904 2.376257 1.483144 1.472125 2.603231 3.165268 2.293338 0.000000 5.252588 4.627881 10.545957 6.145180 5.924987 3.855405 2.536216 1.533870 4.932698 4.601754 0.000000 2.958429 4.669007 4.128916 1.461626 2.437699 3.557065 4.939283 5.677960 2.475806 3.601385 7.117231 0.000000 4.828113 2.955977 6.609731 2.462369 1.443622 3.686194 5.062688 5.699208 3.611337 2.569175 7.164869 3.133922 0.000000 6.471884 5.390807 11.222123 7.212967 6.843174 5.029049 3.896320 2.531106 6.102137 5.550856 1.527188 8.057063 8.035849 0.000000 3.799408 4.931206 3.617260 2.522007 2.945688 4.125513 5.423705 5.802530 3.293453 4.022673 7.263318 1.409999 3.612506 7.966380 0.000000 3.430104 5.876336 3.681450 2.430080 3.596039 4.608722 5.929054 6.841731 3.358565 4.783403 8.211795 1.403407 4.011925 9.246267 2.450064 0.000000 5.990897 2.876357 7.534387 3.731449 2.429113 4.443753 5.649732 6.005826 4.695113 3.053950 7.423507 4.355252 1.409855 8.102944 4.513193 5.328717 0.000000 5.221401 4.257583 6.322817 2.865432 2.500972 4.613130 6.027340 6.862051 4.215094 3.749219 8.308648 3.245781 1.404980 9.282482 3.978632 3.629407 2.443477 0.000000 4.789661 6.289127 2.343299 3.778852 4.286635 5.464177 6.710710 7.035141 4.536746 5.408960 8.450667 2.419832 4.753842 9.074688 1.388116 2.823516 5.593579 4.881764 0.000000 4.500315 7.065545 2.433388 3.723605 4.766947 5.843418 7.130214 7.920755 4.587336 6.005616 9.284264 2.420369 5.075505 10.223605 2.823755 1.395635 6.283556 4.611179 2.463474 0.000000 7.227818 4.145810 8.110105 4.875981 3.712421 5.789056 6.989451 7.364750 5.969031 4.410206 8.751336 5.349712 2.419077 9.400206 5.500400 6.124956 1.394141 2.803482 6.398889 6.956908 0.000000 6.613446 5.194143 7.006494 4.258743 3.761399 5.922462 7.299303 8.074809 5.606111 4.915893 9.510318 4.501918 2.417819 10.427527 5.073407 4.737016 2.803116 1.397250 5.789941 5.507801 2.418911 0.000000 5.061116 7.217351 1.369469 4.221505 5.018224 6.177233 7.446494 7.984094 5.044260 6.240805 9.371164 2.761577 5.361377 10.127991 2.405192 2.405888 6.374587 5.132806 1.409167 1.403229 7.058032 5.968832 0.000000 7.501252 5.156710 7.871792 5.094276 4.237674 6.423430 7.722055 8.299830 6.356727 5.189517 9.713458 5.415509 2.796422 10.487240 5.742602 5.882778 2.427343 2.427879 6.487806 6.624618 1.399770 1.397219 6.881236 0.000000 2.717017 4.192424 8.729315 4.128637 4.466720 2.133705 1.110607 2.185866 2.717010 3.506941 2.766733 5.137596 5.798354 4.193098 5.694444 5.957725 6.545110 6.617409 6.881078 7.102700 7.883041 7.946833 7.487462 8.509560 0.000000 3.836238 3.179529 9.583302 4.332545 4.194509 2.129312 1.112223 2.181179 3.262321 2.904743 2.780246 5.634503 5.284177 4.196582 6.250807 6.552994 5.784188 6.205439 7.580182 7.836383 7.039592 7.391384 8.264285 7.762055 1.776044 0.000000 4.830483 2.632918 9.397795 4.824511 4.203935 2.741970 2.174939 1.110056 4.000111 2.851013 2.179835 5.827992 5.304610 2.769991 5.869541 7.083947 5.367158 6.577032 7.143323 8.179298 6.678014 7.678052 8.183638 7.728822 3.100050 2.527101 0.000000 3.999446 3.766360 8.500192 4.622723 4.447479 2.731782 2.178512 1.106073 3.557929 3.436574 2.178249 5.325971 5.788552 2.768371 5.241436 6.520257 6.146623 6.942986 6.365907 7.460603 7.529483 8.188628 7.373664 8.449975 2.558731 3.098332 1.767549 0.000000 5.035664 5.399028 10.533763 6.352596 6.377638 4.146591 2.770739 2.177491 5.006450 5.163942 1.107440 7.248464 7.698327 2.167997 7.456186 8.226153 8.121264 8.743223 8.573697 9.254803 9.476382 10.013268 9.392469 10.347426 2.537725 3.115049 3.098227 2.544427 0.000000 5.717232 4.675395 11.268024 6.498590 6.207083 4.150983 2.766285 2.175777 5.327999 4.790879 1.108009 7.622490 7.338086 2.167124 7.907284 8.677855 7.544663 8.452737 9.162733 9.841360 8.811176 9.597258 10.038389 9.763949 3.082714 2.546708 2.539626 3.094680 1.768629 0.000000 7.292971 6.364801 12.215228 8.195644 7.870251 5.960057 4.707416 3.489666 7.022703 6.545685 2.177883 9.064230 9.060665 1.095438 9.011593 10.213172 9.127367 10.289897 10.106269 11.197285 10.409863 11.436524 11.130775 11.497795 4.869625 4.877196 3.777892 3.780044 2.507147 2.502878 0.000000 6.400783 5.721419 10.720106 7.204853 6.908705 5.197761 4.229681 2.802881 6.114022 5.761867 2.183393 7.868837 8.155182 1.095726 7.624612 9.065288 8.262374 9.398373 8.622435 9.925861 9.583895 10.571975 9.709287 10.661763 4.431411 4.770291 3.135352 2.587127 2.537060 3.091352 1.767328 0.000000 6.943850 5.039173 11.435511 7.327516 6.745368 5.195517 4.221994 2.796660 6.373886 5.424288 2.181988 8.207959 7.810032 1.096531 8.059490 9.470384 7.690822 9.122661 9.201508 10.468070 8.921414 10.172909 10.328526 10.090914 4.760073 4.416440 2.579871 3.124303 3.091170 2.535449 1.766888 1.765960 0.000000 4.052066 4.300516 4.500237 2.761881 2.716228 3.814985 5.028909 5.159497 3.330757 3.550816 6.634597 2.172893 3.495323 7.198155 1.094085 3.435857 4.126801 4.218155 2.159049 3.917585 5.219651 5.289639 3.406056 5.722650 5.444899 5.876653 5.105165 4.563036 6.942492 7.306688 8.267814 6.841183 7.203786 0.000000 3.433155 6.054888 4.583865 2.622043 3.867516 4.703918 5.965033 7.071905 3.456074 4.954601 8.376568 2.170105 4.199719 9.537990 3.438069 1.092145 5.591110 3.620379 3.915341 2.159695 6.332429 4.704888 3.401135 5.968513 5.935023 6.445146 7.350503 6.896216 8.351656 8.729121 10.461150 9.460891 9.789218 4.333709 0.000000 6.088509 2.277665 8.013504 4.066921 2.634462 4.240543 5.269872 5.377310 4.756242 2.785947 6.745554 4.772093 2.176987 7.284099 4.757348 5.918662 1.093147 3.434075 5.901050 6.885570 2.163694 3.896136 6.855314 3.419055 6.252655 5.416648 4.610715 5.532894 7.533084 6.879994 8.304617 7.452650 6.786587 4.137168 6.252616 0.000000 4.678514 4.770299 5.867238 2.542696 2.760515 4.563415 5.979783 6.974480 3.890862 4.030016 8.392409 2.802734 2.173919 9.470064 3.823783 2.837502 3.433378 1.087469 4.649634 3.885513 3.890804 2.155552 4.653344 3.409821 6.400495 6.202044 6.859933 7.020348 8.694821 8.563512 10.454098 9.559160 9.433641 4.303838 2.629997 4.338802 0.000000 0.999961 5.427446 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6.314877 3.433414 10.012088 6.057111 7.406181 2.165731 3.919772 6.967552 8.188808 1.095633 3.435605 7.989633 2.180154 8.630429 7.622288 7.292524 8.379689 10.144117 9.264436 10.974379 10.311466 9.440357 5.402962 7.791307 2.506144 5.012667 8.350724 7.113825 9.108434 0.000000 7.173940 6.302347 6.971485 4.951459 4.649468 6.761847 8.182334 9.130338 6.281362 5.877910 10.555200 4.921935 3.436910 11.598206 5.233131 5.195334 3.925720 2.168908 5.781088 5.776171 3.436252 1.095853 6.044670 2.179933 8.686374 8.290568 8.830390 9.253838 10.959120 10.608775 12.594420 11.743195 11.412987 5.411773 5.280542 5.017316 2.497305 6.945259 6.337797 6.310088 4.346109 0.000000 8.625241 6.274637 8.500934 6.218796 5.359061 7.566215 8.882558 9.567396 7.477705 6.319675 10.945397 6.377958 3.929830 11.799595 6.307023 7.069838 3.448874 3.446214 6.951728 7.677368 2.183615 2.182173 7.619548 1.095234 9.630277 8.856779 8.991650 9.800742 11.567636 10.892299 12.787663 12.037954 11.384765 6.049283 7.334453 4.356758 4.348405 8.564860 7.213322 8.394417 2.517167 2.516159 0.000000 6.580601 9.402827 0.989308 6.130494 7.101901 8.130726 9.349368 9.833576 6.885194 8.298528 11.213343 4.707451 7.281188 11.898429 4.427360 3.952687 8.305543 6.781668 3.244892 2.552399 8.816530 7.399737 1.989512 8.407836 9.308128 10.213091 10.022556 9.150765 11.207184 11.923805 12.906054 11.381996 12.089851 5.385793 4.684733 8.878656 6.187100 5.634672 3.558187 2.405497 9.717120 7.315653 9.045033 0.000000 0.2756031 0.1578169 0.1131556 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= 268 268 269 269 269 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 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 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= 17020 NPrTT= 87300 LenC2= 14354 LenP2D= 44641. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 280 RedAO= T EigKep= 5.38D-04 NBF= 280 NBsUse= 280 1.00D-06 EigRej= -1.00D+00 NBFU= 280 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= 266 266 267 267 267 MxSgAt= 44 MxSgA2= 44. 1 Closed 1 0 1 -1069.22831090877 -1068.87753826068 0.350772648096 -1069.49445465714 -0.616916396465 -1069.64265801268 -0.148203355543 -1069.75020495133 -0.107546938649 -1069.76562268841 -0.015417737081 -1069.76727948699 -0.001656798579 -1069.76758754189 -0.000308054899 -1069.76763294457 -0.000045402676 -1069.76763129907 0.000001645500 -1069.76763118821 0.000000110863 -1069.76763193879 -0.000000750588 -1069.76763207868 -0.000000139882 -1069.76763216514 -0.000000086464 -1069.76763217164 -0.000000006502 -1069.76763217192 -0.000000000282 -1069.76763217194 -0.000000000012 -1069.76763217191 0.000000000030 -1069.76763217 18 1.065382504342e+03 -6.479548555193e+03 2.351501280468e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=785188548. IVT= 257198 IEndB= 257198 NGot= 939524096 MDV= 165429429 LenX= 165429429 LenY= 165350588 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 39340 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.65743836e+00 -1.90301556e+00 8.81473083e-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 8 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.005048479 -0.025879446 0.012706649 -0.038665003 0.070565749 -0.034327829 0.019413375 -0.018375687 -0.005806360 -0.015715731 -0.012747738 -0.007393210 0.002336640 0.008807854 0.012608503 0.008568987 0.009237347 -0.004415338 -0.004148690 -0.002023276 0.007047856 -0.002837683 0.003867661 -0.001211903 0.016587399 0.027800390 -0.003535527 0.037515305 -0.073109942 0.029153050 -0.000490997 0.000225772 0.000466138 -0.002453269 0.007117378 0.009388036 -0.015395645 -0.011198207 -0.005575163 -0.005292454 0.000441743 -0.001064805 -0.010526339 0.007977111 -0.003374283 -0.003288550 0.000924268 0.006042549 -0.007951586 0.000269727 -0.007593469 -0.000793602 -0.007180471 0.005463478 0.001366438 -0.000703235 -0.001504467 0.001218255 -0.002428074 -0.000669080 -0.000571804 0.007768834 -0.005205801 0.007207510 0.000001830 0.005472989 -0.002856823 0.001071385 -0.001882319 0.007942038 0.007806870 -0.001606182 0.000585091 0.001330436 -0.002178169 -0.000878045 -0.000636778 -0.002546694 -0.001089924 -0.000804655 0.002010722 -0.000057174 -0.002666379 0.000606083 0.000623303 -0.001408737 0.000657787 0.000836805 0.001095195 0.000330840 -0.007235497 -0.000497057 0.000145369 0.002443458 -0.005792642 -0.003130135 0.001798313 0.005387979 -0.002816140 -0.000730790 0.001028489 0.000755658 -0.001069412 0.002679153 0.001247359 0.001757040 -0.001644668 0.000938420 -0.001169815 -0.002895883 0.001926601 -0.004522318 0.002934012 -0.001857684 0.000965364 -0.001415360 -0.001480942 0.005001419 -0.003255369 0.004237083 -0.000563736 0.002662924 -0.002765794 0.003540509 -0.000259229 0.002843272 0.004376397 0.003696014 -0.000615189 -0.000827238 0.000224714 -0.001491954 0.073109942 0.012491654 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1069.78309226672 -1069.78311694581 -0.000024679085 -1069.78292161981 0.000195325998 -1069.78292024595 0.000001373854 -1069.78292248578 -0.000002239829 -1069.78292246444 0.000000021343 -1069.78292253748 -0.000000073041 -1069.78292254197 -0.000000004484 -1069.78292254242 -0.000000000459 -1069.78292254246 -0.000000000039 -1069.78292254251 -0.000000000048 -1069.78292254 11 1.064525615523e+03 -6.447769982606e+03 2.335914929793e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=785188548. IVT= 257198 IEndB= 257198 NGot= 939524096 MDV= 165429429 LenX= 165429429 LenY= 165350588 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 39340 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 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5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S 1.13228 0.85945 0.95019 0.88558 1.17066 1.03291 1.26160 0.35748 0.25221 0.47505 1.13251 0.85919 0.97216 0.86048 1.24328 1.05706 1.07938 0.40663 0.26844 0.37173 1.13231 0.85943 0.94928 0.89872 1.16484 1.12762 1.16237 0.39399 0.35275 0.38071 1.15927 0.83082 0.82357 0.80610 1.00026 0.90487 1.13031 0.10745 0.11133 0.35523 1.15930 0.83081 0.82439 0.79504 0.98753 0.90976 1.13413 0.12441 0.14429 0.37457 1.17422 0.81402 0.73847 0.41101 0.91260 0.87242 0.85638 -0.10191 0.02682 0.16184 1.17425 0.81418 0.72193 0.67704 0.84505 0.94105 0.89341 0.08391 0.18827 0.13967 1.17432 0.81424 0.72688 0.61340 0.85838 0.92202 0.86847 0.05715 0.21225 0.11744 1.17438 0.81389 0.77124 0.29626 0.86095 0.82213 0.84653 0.09800 0.06266 0.17121 1.17451 0.81386 0.78483 0.26119 0.81007 0.87794 0.80932 0.13143 0.11237 0.15888 1.17431 0.81429 0.72478 0.60722 0.85913 0.91564 0.87553 0.07841 0.19087 0.10727 1.17434 0.81403 0.75409 0.39036 0.83621 0.81934 0.92952 0.04032 0.05592 -0.18609 1.17438 0.81408 0.76532 0.32238 0.84557 0.84427 0.88814 -0.08118 -0.00038 -0.01281 1.17426 0.81436 0.72493 0.68517 0.90477 0.91444 0.87947 0.20708 0.23154 0.16239 1.17438 0.81402 0.75421 0.54580 0.84041 0.85812 0.91589 0.17077 0.13694 0.10987 1.17436 0.81405 0.74732 0.55518 0.82890 0.85948 0.93433 0.15110 0.14976 0.20511 1.17436 0.81408 0.75299 0.55269 0.92744 0.85430 0.84031 0.15753 0.10558 0.19280 1.17434 0.81407 0.75004 0.53438 0.88696 0.88658 0.85472 0.07407 0.16996 0.21097 1.17435 0.81410 0.75197 0.55170 0.83912 0.84606 0.93936 0.14685 0.11196 0.14284 1.17432 0.81416 0.74371 0.54450 0.85472 0.87393 0.90460 0.19826 0.20953 0.04311 1.17442 0.81413 0.75563 0.53051 0.88514 0.86821 0.85013 -0.00010 0.17129 0.16930 1.17441 0.81414 0.75520 0.52497 0.90204 0.85277 0.84962 0.14189 0.05480 0.14182 1.17448 0.81405 0.77696 0.32069 0.78627 0.79746 0.94016 0.09767 0.07214 -0.06405 1.17440 0.81418 0.75364 0.53478 0.90127 0.86472 0.84154 0.11765 0.14802 0.10487 0.51186 0.26992 0.50905 0.27489 0.51249 0.25747 0.51377 0.29031 0.51440 0.29268 0.51380 0.28612 0.51150 0.27481 0.51111 0.28072 0.51070 0.27464 0.51035 0.21650 0.51178 0.19768 0.50874 0.20166 0.51633 0.23305 0.47197 0.14723 0.50933 0.22870 0.51226 0.25625 0.51574 0.25725 0.51620 0.26021 0.51580 0.25627 0.48328 0.15638 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 N N C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H -0.377421 -0.250850 -0.422009 -0.229205 -0.284233 0.134139 -0.478752 -0.364560 0.082768 0.065598 -0.347447 0.371970 0.440248 -0.698417 -0.320404 -0.419602 -0.372085 -0.356104 -0.318316 -0.360843 -0.218664 -0.211680 0.284154 -0.255054 0.218226 0.216058 0.230037 0.195913 0.192912 0.200076 0.213687 0.208173 0.214660 0.273146 0.290543 0.289596 0.250616 0.380802 0.261966 0.231496 0.227003 0.223597 0.227926 0.360337 0.00000 1.83388158e+00 -2.06565565e+00 6.97786600e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 4.6613 -5.2504 1.7736 7.2415 -134.8036 -133.8871 -137.2142 -4.0776 7.9202 -10.6223 0.4980 1.4145 -1.9126 -4.0776 7.9202 -10.6223 84.0453 -46.9630 2.4859 109.4616 -25.6808 45.5058 27.0229 5.6515 25.2494 -41.8036 -7814.4319 -3805.9533 -920.6751 8.0856 61.6656 -38.7887 -116.0715 -40.8951 130.5874 -1729.8553 -1528.7663 -820.0984 -57.7931 92.0150 29.4775 0 -1069.7829225 4.148E-9 8.14E-6 0.3702851,1.0516699,-1.421955,-3.0316009,5.88851,-7.8973881 C01 [X(C19H20N2O3)] 1.8338816 -2.0656556 0.6977866 @ -0.000011198 -0.000009408 -0.000007738 0.000008977 -0.000008126 0.000003043 0.000005042 -0.000003602 0.000000301 -0.000014059 -0.000027898 -0.000025174 0.000009245 -0.000009370 -0.000005140 0.000000413 0.000004156 0.000004379 0.000006713 0.000014987 0.000023059 -0.000002541 -0.000002880 -0.000015684 0.000037007 0.000020534 0.000007236 -0.000032171 0.000006188 -0.000001430 0.000000392 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-0.000002153 0.000004113 0.000004332 0.000011033 -0.000000242 -0.000001147 0.000001005 0.000002413 0.000002393 0.000000964 -0.000001333 -0.000000748 -0.000005055 0.000000385 0.000003500 -0.000005638 -0.000000804 0.000001501 -0.000005938 0.000002028 0.000001041 0.000000653 304.21489999999983 AuxInfo=1/0/N:14,11,8,24,21,22,17,18,7,15,16,19,20,13,12,23,6,10,9,5,4,3,2,1/E:(5,6)(7,8)(10,11)(12,13)/CRV:4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,23.1/rA:44OO1ONNC3CCC3C3CC3C3CC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;s4;;s6;s7;s1s4s6;s2s5s6;s8;s4;s5;s11;s12;s12;s13;s13;s15;s16;s17;s18;s3s19s20;s21s22;s7;s7;s8;s8;s11;s11;s14;s14;s14;s15;s16;s17;s18;s1;s19;s20;s21;s22;s24;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2025 CBGUSER 000199014 EM64L-G09RevD.01 2-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 126 C1[X(C19H20N2O3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 304.21489999999983 0 1 AuxInfo=1/0/N:14,11,8,24,21,22,17,18,7,15,16,19,20,13,12,23,6,10,9,5,4,3,2,1/E:(5,6)(7,8)(10,11)(12,13)/CRV:4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,23.1/rA:44OO1ONNC3CCC3C3CC3C3CC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;s4;;s6;s7;s1s4s6;s2s5s6;s8;s4;s5;s11;s12;s12;s13;s13;s15;s16;s17;s18;s3s19s20;s21s22;s7;s7;s8;s8;s11;s11;s14;s14;s14;s15;s16;s17;s18;s1;s19;s20;s21;s22;s24;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-23969.inp" -scrdir="/scratch/" chk=000199014-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 000199014 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 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000136 0.000034 0.113146 0.026074 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.961918e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1977.5465048107 280 656 280 86 86 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 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 0 304.21489999999983 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5.999191 3.918440 2.574629 1.544695 4.961606 4.711753 0.000000 2.941667 4.782406 4.219462 1.447449 2.488493 3.591093 4.989231 5.692435 2.489344 3.628173 7.172645 0.000000 4.854590 3.034986 6.682018 2.480816 1.429564 3.693493 5.093977 5.819484 3.611812 2.574670 7.269352 3.114586 0.000000 6.396592 5.652777 11.301537 7.216159 6.983087 5.119705 3.956153 2.571136 6.117399 5.744334 1.544079 8.097290 8.213586 0.000000 3.988771 5.094220 3.692378 2.505650 2.973935 4.319721 5.675994 6.048407 3.472031 4.113834 7.566871 1.418606 3.384988 8.262621 0.000000 3.156671 6.001169 3.749606 2.454281 3.709457 4.529967 5.821037 6.671235 3.226945 4.800569 8.065281 1.416454 4.202400 9.068001 2.456893 0.000000 6.035589 2.989125 7.615527 3.753973 2.449347 4.478727 5.707995 6.192680 4.718198 3.097692 7.577913 4.352700 1.420397 8.363664 4.291018 5.532264 0.000000 5.245761 4.336271 6.309787 2.901813 2.484562 4.626859 6.071242 6.973748 4.214453 3.758551 8.417339 3.181575 1.419080 9.450045 3.636250 3.856819 2.459883 0.000000 4.928631 6.484178 2.395947 3.781053 4.357368 5.645320 6.949183 7.252426 4.687571 5.516880 8.737246 2.443057 4.599699 9.342535 1.404484 2.828883 5.435146 4.593034 0.000000 4.276545 7.227503 2.477742 3.756098 4.901019 5.809589 7.066330 7.774665 4.509814 6.053951 9.165777 2.450953 5.249312 10.053465 2.836420 1.413116 6.478532 4.793867 2.458245 0.000000 7.282952 4.265352 8.145289 4.914868 3.740045 5.840399 7.070037 7.582297 6.002923 4.468682 8.938643 5.335565 2.444286 9.705444 5.198426 6.370151 1.410273 2.824178 6.143993 7.184624 0.000000 6.650183 5.296197 6.938210 4.305818 3.765697 5.958419 7.369620 8.230906 5.621510 4.951114 9.659335 4.436188 2.447250 10.651342 4.668692 4.993631 2.829887 1.411013 5.408265 5.718271 2.440103 0.000000 5.041328 7.428606 1.401337 4.266334 5.155674 6.274701 7.554991 8.026644 5.106256 6.347153 9.465060 2.819930 5.408378 10.174668 2.444257 2.443688 6.432477 5.103528 1.417594 1.415423 7.081003 5.899857 0.000000 7.557991 5.278218 7.840594 5.148366 4.263865 6.479841 7.812474 8.506369 6.392358 5.248749 9.901244 5.379854 2.834597 10.776181 5.365377 6.153957 2.457353 2.453978 6.136660 6.862501 1.414549 1.413580 6.850699 0.000000 2.813858 4.164437 8.936295 4.123615 4.457721 2.144808 1.106084 2.188498 2.753504 3.499298 2.819834 5.213185 5.802604 4.252289 6.039656 5.809258 6.581194 6.616923 7.216504 7.020057 7.930415 7.965351 7.641563 8.553960 0.000000 4.021938 2.993988 9.751007 4.372775 4.145669 2.136999 1.108207 2.173211 3.344444 2.836346 2.775963 5.704527 5.285218 4.221454 6.443217 6.536332 5.770701 6.262125 7.773315 7.851736 7.058010 7.469829 8.392680 7.826609 1.784811 0.000000 4.716287 2.901556 9.377756 4.763759 4.268494 2.761389 2.179057 1.107204 3.942340 3.001761 2.181631 5.775676 5.426073 2.814197 5.961423 6.915861 5.562369 6.703170 7.207741 8.013070 6.917821 7.860341 8.136372 7.963609 3.093882 2.522118 0.000000 3.780066 4.125439 8.580138 4.587651 4.620387 2.804502 2.186244 1.108723 3.501364 3.672933 2.183231 5.345735 5.978857 2.800539 5.577957 6.286155 6.441991 7.085948 6.657720 7.253225 7.848679 8.382305 7.413097 8.726084 2.529973 3.089516 1.781339 0.000000 5.063544 5.482963 10.756861 6.372558 6.454797 4.209676 2.793480 2.180129 5.054189 5.257086 1.109656 7.349073 7.790929 2.182526 7.866658 8.075529 8.262979 8.827928 8.978086 9.152945 9.640412 10.129536 9.560766 10.503666 2.583279 3.086778 3.095595 2.542611 0.000000 5.801302 4.635856 11.395719 6.503171 6.209184 4.187348 2.800399 2.176152 5.373861 4.815524 1.109092 7.666325 7.376850 2.182307 8.136467 8.576102 7.596360 8.527577 9.384877 9.764649 8.898585 9.705608 10.126081 9.881031 3.153469 2.542206 2.523020 3.094386 1.776329 0.000000 7.263611 6.576190 12.334232 8.215775 8.001785 6.055670 4.773870 3.536036 7.062077 6.720194 2.204902 9.129066 9.227752 1.105752 9.341760 10.052248 9.366474 10.453456 10.416516 11.049123 10.693207 11.653128 11.213039 11.771915 4.944962 4.903603 3.827310 3.820044 2.532249 2.530959 0.000000 6.233989 6.082858 10.786796 7.193965 7.096189 5.292996 4.278445 2.838280 6.100003 6.004912 2.197677 7.903053 8.375152 1.106501 7.972529 8.831108 8.598097 9.580432 8.935294 9.698059 9.963074 10.816668 9.742014 10.998803 4.464328 4.787579 3.183839 2.614779 2.547051 3.108198 1.787873 0.000000 6.848253 5.325567 11.425152 7.308447 6.870120 5.273278 4.281506 2.833479 6.366899 5.618171 2.196828 8.198298 7.987069 1.106270 8.237982 9.291441 7.953783 9.300721 9.343822 10.278336 9.240960 10.416368 10.298118 10.400352 4.817443 4.452882 2.625049 3.154781 3.107901 2.547108 1.787630 1.785909 0.000000 4.385793 4.473922 4.569919 2.738158 2.687300 4.130096 5.439738 5.622378 3.618444 3.678438 7.152420 2.177519 3.077894 7.737093 1.093998 3.444389 3.681001 3.698158 2.175316 3.930361 4.664142 4.669458 3.440250 5.092920 5.978657 6.158689 5.358525 5.203932 7.593184 7.691060 8.835938 7.488020 7.585401 0.000000 3.014427 6.152298 4.648882 2.662039 3.983180 4.539730 5.742708 6.796280 3.228253 4.943646 8.104361 2.179110 4.492139 9.242403 3.446127 1.096119 5.896891 4.025404 3.922243 2.180029 6.721377 5.172226 3.437915 6.428039 5.608142 6.360032 7.135743 6.524393 8.024097 8.534039 10.170676 9.084426 9.538326 4.343805 0.000000 6.128243 2.397235 8.134881 4.071648 2.657826 4.271472 5.319536 5.580236 4.776610 2.832682 6.904213 4.786488 2.176260 7.568687 4.627813 6.084567 1.091818 3.444910 5.831363 7.058300 2.184103 3.921529 6.945724 3.450892 6.293821 5.356589 4.817068 5.878908 7.686604 6.905300 8.559790 7.839171 7.068161 3.832628 6.484614 0.000000 4.682842 4.821999 5.841209 2.575124 2.726162 4.552882 5.998266 7.031736 3.868315 4.013228 8.458669 2.718983 2.182517 9.573416 3.509287 3.049889 3.450413 1.093210 4.376339 4.042310 3.917142 2.176939 4.607237 3.443796 6.370291 6.265384 6.931758 7.077965 8.735838 8.623322 10.560416 9.653248 9.548884 3.870447 3.052091 4.346880 0.000000 0.995800 5.476754 5.426437 2.490768 3.842168 3.266350 4.119131 4.965299 1.973234 4.223649 6.163784 2.492069 4.965299 7.225459 3.555993 2.378271 6.226019 5.157763 4.285386 3.363814 7.390038 6.522780 4.199740 7.528526 3.804340 4.982532 5.519967 4.529534 5.974821 6.759806 8.116454 6.969869 7.655237 4.173186 2.319262 6.439163 4.482065 0.000000 5.856194 7.001093 2.583322 4.682802 5.049193 6.390285 7.649891 7.774851 5.562045 6.153926 9.247260 3.443989 5.192049 9.700821 2.182460 3.922202 5.798746 5.278657 1.093672 3.438476 6.412005 5.936618 2.166865 6.476937 7.987888 8.483152 7.634369 7.132454 9.557577 9.926416 10.784990 9.240760 9.621447 2.528406 5.015098 6.115611 5.223728 5.261325 0.000000 4.855115 8.166149 2.752153 4.629775 5.845207 6.627278 7.819697 8.606481 5.279712 6.969688 9.939072 3.443598 6.165551 10.872872 3.933427 2.177188 7.436410 5.564232 3.455560 1.097101 8.081161 6.409145 2.189037 7.636774 7.655994 8.589437 8.926164 8.083456 9.832987 10.536833 11.833403 10.503786 11.166903 5.027331 2.508592 8.064948 4.702549 3.893845 4.345567 0.000000 8.196285 4.709057 9.000677 5.875737 4.612946 6.576862 7.698303 8.069138 6.882010 5.144459 9.357402 6.314877 3.433415 10.012089 6.057111 7.406182 2.165732 3.919772 6.967552 8.188809 1.095634 3.435606 7.989634 2.180154 8.630430 7.622289 7.292525 8.379689 10.144117 9.264437 10.974379 10.311467 9.440358 5.402963 7.791308 2.506144 5.012667 8.350725 7.113825 9.108434 0.000000 7.173939 6.302347 6.971484 4.951458 4.649467 6.761846 8.182334 9.130338 6.281361 5.877909 10.555200 4.921934 3.436910 11.598206 5.233130 5.195334 3.925720 2.168907 5.781087 5.776171 3.436251 1.095852 6.044669 2.179933 8.686374 8.290568 8.830389 9.253837 10.959119 10.608774 12.594419 11.743195 11.412987 5.411772 5.280541 5.017316 2.497304 6.945259 6.337796 6.310087 4.346109 0.000000 8.625241 6.274637 8.500934 6.218796 5.359061 7.566215 8.882558 9.567397 7.477705 6.319675 10.945398 6.377958 3.929830 11.799595 6.307023 7.069838 3.448874 3.446215 6.951728 7.677369 2.183615 2.182174 7.619548 1.095234 9.630277 8.856779 8.991650 9.800742 11.567636 10.892299 12.787662 12.037955 11.384765 6.049284 7.334453 4.356758 4.348405 8.564861 7.213322 8.394417 2.517167 2.516159 0.000000 6.580601 9.402828 0.989309 6.130494 7.101900 8.130726 9.349368 9.833577 6.885194 8.298528 11.213343 4.707451 7.281188 11.898429 4.427360 3.952687 8.305542 6.781668 3.244892 2.552398 8.816530 7.399736 1.989512 8.407836 9.308129 10.213091 10.022556 9.150766 11.207184 11.923805 12.906053 11.381997 12.089851 5.385793 4.684733 8.878656 6.187100 5.634672 3.558187 2.405497 9.717120 7.315653 9.045034 0.000000 C19H20N2O3 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 0 304.21489999999983 AuxInfo=1/0/N:14,11,8,24,21,22,17,18,7,15,16,19,20,13,12,23,6,10,9,5,4,3,2,1/E:(5,6)(7,8)(10,11)(12,13)/CRV:4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,23.1/rA:44OO1ONNC3CCC3C3CC3C3CC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;s4;;s6;s7;s1s4s6;s2s5s6;s8;s4;s5;s11;s12;s12;s13;s13;s15;s16;s17;s18;s3s19s20;s21s22;s7;s7;s8;s8;s11;s11;s14;s14;s14;s15;s16;s17;s18;s1;s19;s20;s21;s22;s24;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2756031 0.1578169 0.1131556 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 17020 NPrTT= 87300 LenC2= 14354 LenP2D= 44641. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 280 RedAO= T EigKep= 5.38D-04 NBF= 280 NBsUse= 280 1.00D-06 EigRej= -1.00D+00 NBFU= 280 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= 267 268 268 268 268 MxSgAt= 44 MxSgA2= 44. 1 Closed 1 0 1 -1069.24007304058 -1068.30583044706 0.934242593511 -1069.31390359670 -1.008073149638 -1069.74897715436 -0.435073557657 -1069.76819924439 -0.019222090031 -1069.78107037858 -0.012871134187 -1069.78265796616 -0.001587587587 -1069.78280197911 -0.000144012943 -1069.78287177616 -0.000069797056 -1069.78287683592 -0.000005059754 -1069.78296861355 -0.000091777634 -1069.78296861308 0.000000000472 -1069.78296907508 -0.000000462003 -1069.78296918572 -0.000000110636 -1069.78296922880 -0.000000043080 -1069.78296923380 -0.000000005004 -1069.78296923400 -0.000000000201 -1069.78296923397 0.000000000032 -1069.78296923403 -0.000000000059 -1069.78296923 19 1.064525352894e+03 -6.447769481273e+03 2.335914654334e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=785189012. IVT= 257662 IEndB= 257662 NGot= 939524096 MDV= 165428965 LenX= 165428965 LenY= 165350124 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 39340 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 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= 939523372 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=784944408. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 39340 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 135 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 132 vectors produced by pass 0 Test12= 1.67D-14 1.00D-09 XBig12= 5.83D+02 1.17D+01. AX will form 132 AO Fock derivatives at one time. 132 vectors produced by pass 1 Test12= 1.67D-14 1.00D-09 XBig12= 1.96D+02 2.88D+00. 132 vectors produced by pass 2 Test12= 1.67D-14 1.00D-09 XBig12= 7.23D-01 5.59D-02. 132 vectors produced by pass 3 Test12= 1.67D-14 1.00D-09 XBig12= 3.18D-04 9.88D-04. 92 vectors produced by pass 4 Test12= 1.67D-14 1.00D-09 XBig12= 5.41D-08 2.42D-05. 10 vectors produced by pass 5 Test12= 1.67D-14 1.00D-09 XBig12= 5.82D-12 2.06D-07. 3 vectors produced by pass 6 Test12= 1.67D-14 1.00D-09 XBig12= 2.22D-15 3.46D-09. InvSVY: IOpt=1 It= 1 EMax= 3.55D-14 Solved reduced A of dimension 633 with 135 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 239.21 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 294.104 16.218 250.829 1.157 24.431 172.698 510.597 75.788 467.795 16.228 86.666 352.944 (Enter /mnt/data/applications/G09/g09/l716.exe) PT4986.300S Fri Nov 3 00:20:06 2017 -18.82059 -18.81777 -18.72581 -14.08932 -14.07161 -10.01187 -9.99788 -9.99289 -9.97639 -9.95372 -9.94518 -9.94251 -9.93793 -9.93385 -9.90738 -9.90722 -9.90700 -9.90425 -9.90197 -9.90060 -9.89103 -9.87955 -9.87717 -9.87138 -1.01577 -0.99669 -0.97267 -0.92120 -0.82503 -0.79995 -0.76267 -0.74943 -0.71382 -0.70923 -0.68473 -0.67554 -0.66731 -0.64360 -0.60265 -0.59034 -0.58696 -0.57079 -0.55312 -0.53733 -0.52531 -0.51862 -0.51354 -0.50378 -0.48677 -0.45651 -0.45303 -0.43795 -0.43052 -0.41514 -0.40825 -0.40227 -0.40026 -0.39155 -0.38850 -0.38511 -0.37434 -0.37193 -0.36547 -0.35829 -0.35596 -0.35071 -0.34347 -0.33919 -0.33034 -0.32568 -0.32440 -0.31759 -0.31407 -0.30379 -0.29620 -0.28984 -0.28382 -0.27451 -0.26636 -0.26213 -0.25078 -0.22804 -0.22254 -0.20170 -0.19439 -0.17949 -0.07594 -0.06279 -0.05072 -0.03468 -0.01925 0.00937 0.02686 0.04056 0.05241 0.06003 0.08286 0.09409 0.09577 0.10249 0.10687 0.11559 0.11635 0.12135 0.12578 0.13202 0.13490 0.13900 0.14136 0.14428 0.14790 0.15149 0.16234 0.16284 0.17480 0.17641 0.17756 0.18581 0.19150 0.19690 0.19974 0.20733 0.21335 0.21651 0.22103 0.23092 0.23153 0.23713 0.24452 0.25034 0.25503 0.26044 0.27339 0.27586 0.27695 0.28201 0.28509 0.28866 0.29310 0.29752 0.30186 0.31023 0.31326 0.31904 0.32637 0.32910 0.33374 0.33665 0.34155 0.34693 0.35486 0.35746 0.36061 0.36622 0.37474 0.37721 0.38071 0.38284 0.38732 0.39646 0.39767 0.40549 0.40630 0.41151 0.42241 0.42542 0.43096 0.43338 0.44163 0.44423 0.44983 0.45654 0.46426 0.47235 0.47757 0.48072 0.48798 0.49805 0.51310 0.51899 0.53161 0.54543 0.55493 0.56182 0.56450 0.58449 0.59699 0.60158 0.60714 0.62028 0.62386 0.63237 0.64616 0.65436 0.65810 0.67095 0.68202 0.68795 0.69555 0.70028 0.71042 0.73351 0.75281 0.77791 0.79071 0.81204 0.82685 0.84164 0.85756 0.87226 0.88050 0.88917 0.91062 0.92119 0.92262 0.92688 0.93205 0.94063 0.95537 0.95769 0.98275 0.99033 0.99520 1.02101 1.02478 1.02988 1.03745 1.04293 1.05509 1.05684 1.07600 1.08608 1.09628 1.11100 1.12079 1.13144 1.13671 1.15512 1.16178 1.17559 1.20284 1.20999 1.21498 1.26211 1.28507 1.32095 1.33908 1.40538 1.44644 1.46036 1.49010 1.53715 1.57322 1.69035 1.71665 1.75104 22.26701 22.31356 22.37873 22.49682 22.54083 22.54544 22.54906 22.56161 22.57578 22.59591 22.62933 22.63712 22.67024 22.67967 22.68485 22.69015 22.73737 22.75475 22.77632 31.52577 31.54709 41.49029 41.49897 41.58818 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 N N C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H -0.377435 -0.250771 -0.422026 -0.229099 -0.284144 0.134248 -0.478771 -0.364556 0.082646 0.065383 -0.347440 0.372036 0.440155 -0.698420 -0.320532 -0.419594 -0.372165 -0.356290 -0.318164 -0.360894 -0.218671 -0.211532 0.284134 -0.255085 0.218245 0.216078 0.230053 0.195919 0.192915 0.200076 0.213687 0.208175 0.214658 0.273236 0.290530 0.289587 0.250747 0.380780 0.261934 0.231484 0.227007 0.223574 0.227965 0.360339 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 O O O N N C C C C C C C C C C C C C C C C C C C 0.003344 -0.250771 -0.061687 -0.229099 -0.284144 0.134248 -0.044449 0.061417 0.082646 0.065383 0.045550 0.372036 0.440155 -0.061900 -0.047295 -0.129064 -0.082577 -0.105544 -0.056230 -0.129410 0.008336 0.012043 0.284134 -0.027121 0.00000 -2.05113417e+00 -1.91651987e+00 -4.85898704e-01 2.94104066e+02 1.62177189e+01 2.50828507e+02 1.15746507e+00 2.44310913e+01 1.72698237e+02 -0.0005 -0.0004 0.0006 3.3691 4.7052 5.6667 15.4070 29.6666 36.8026 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 14.7827 29.6399 36.7995 45.6597 53.0060 59.2708 68.3783 83.0763 102.3439 118.4865 144.8974 166.0558 195.6792 214.3234 225.1868 239.4223 248.4671 266.9704 290.6606 319.7656 341.3471 350.1741 367.2013 371.9895 389.0053 408.3090 419.5482 427.6284 430.5436 495.6644 501.5354 522.3928 580.3882 595.8708 610.2472 617.3297 637.7093 650.9019 673.5829 692.8568 710.8721 729.5871 737.2608 757.8955 786.8713 792.2937 810.4318 829.3897 834.4957 840.9196 849.9297 896.3930 903.0200 918.7148 935.6047 966.8588 969.2233 985.1069 988.4877 997.1476 1008.5523 1018.3762 1032.7089 1065.2674 1067.7852 1072.0629 1095.0719 1106.2567 1108.1311 1112.1811 1141.2348 1170.8099 1172.3556 1188.4716 1194.8245 1227.0280 1233.7194 1249.1935 1260.1401 1285.5804 1293.5137 1297.4587 1301.1887 1310.8829 1326.2696 1330.1057 1350.3705 1368.5322 1383.7955 1385.7243 1390.6235 1430.9242 1444.9120 1455.8408 1467.0540 1475.7498 1476.3338 1484.4172 1486.9493 1496.6333 1588.5733 1590.5741 1608.9514 1622.2825 1632.6458 1687.4940 2961.8905 2970.9462 2973.6464 2985.1989 3005.6593 3030.6690 3056.0501 3069.1961 3070.5039 3122.5413 3128.6520 3139.8737 3145.3863 3159.4871 3160.2928 3173.3408 3180.0953 3192.2548 3461.8643 3583.4847 3.6606 4.7219 5.9592 4.0991 3.7171 1.7407 6.7266 4.4844 2.5542 4.0652 7.0248 4.8807 3.9808 1.9745 2.4901 1.8724 5.4796 5.9003 5.9430 5.2044 1.8301 2.9440 1.8159 1.6516 4.9339 2.9089 2.9219 4.0314 4.4300 5.0208 3.4140 3.0449 8.2988 7.6742 7.4197 7.1549 6.8960 6.5415 3.3331 2.0806 3.5401 1.5626 2.5390 1.6929 1.4722 4.8604 1.3888 2.8459 1.3971 1.9963 4.1407 1.7796 1.4247 1.3551 1.2877 1.3743 1.3457 3.7351 1.4981 3.0865 4.2879 3.0854 2.1545 2.9471 2.5878 2.5636 1.5221 1.9205 2.0615 2.1444 1.3436 1.1101 1.0493 1.1236 1.9911 2.2849 1.6111 2.1272 1.4234 1.3258 1.3367 1.9198 1.9071 1.8972 1.4856 1.6494 1.6042 6.0850 7.7372 1.2189 6.5221 3.4168 2.3939 1.1105 1.0667 1.0452 1.0686 2.4100 1.0808 2.7281 6.5543 6.7746 6.1606 6.4987 10.7111 7.9372 1.0584 1.0396 1.0576 1.0606 1.0982 1.1009 1.1033 1.1001 1.1004 1.0880 1.0851 1.0902 1.0966 1.0956 1.0889 1.0965 1.0974 1.0957 1.0651 1.0662 0.0005 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