Gaussian 09 GINC-KIMIK2032 CBGUSER 000287810 EM64L-G09RevD.01 15-Apr-2018 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 228.16199999999986 0 1 AuxInfo=1/0/N:15,17,18,14,16,9,10,6,7,12,11,8,13,5,4,3,2,1/E:(6,7)(8,9)/CRV:2.3,3.3,4.3,5.3,11.3,13.3/rA:38OONNCCCCCCC3CC3C3CC3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s3;s3;s2s5;s4s6;s4s7;s5;s1s8;s1s11;s11;s4;s13;s14;s16s17;s5;s6;s6;s7;s7;s8;s9;s9;s10;s10;s12;s12;s14;s15;s15;s15;s2;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-25189.inp" -scrdir="/scratch/" chk=000287810.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 000287810 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 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 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 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 1 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 10 10 11 11 12 12 13 14 14 15 15 15 16 16 17 17 18 12 13 8 35 5 6 7 9 10 15 8 11 19 9 20 21 10 22 23 12 24 25 26 27 28 13 14 29 30 16 17 31 32 33 34 18 36 18 37 38 1.4532 1.3792 1.4279 0.9841 1.497 1.5002 1.4989 1.5005 1.5008 1.4933 1.557 1.5094 1.1279 1.5425 1.1126 1.1106 1.5415 1.1138 1.1134 1.5309 1.1185 1.1118 1.1107 1.1109 1.1115 1.4056 1.4026 1.1062 1.1095 1.4071 1.3954 1.0907 1.0998 1.102 1.102 1.3916 1.0874 1.4027 1.0875 1.0901 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 12 8 5 5 6 9 9 10 3 3 3 8 8 11 3 3 3 9 9 20 3 3 3 10 10 22 2 2 2 5 5 12 4 4 4 6 6 25 4 4 4 7 7 27 5 5 13 1 1 1 8 8 29 1 1 11 11 11 17 4 4 4 32 32 33 13 13 18 14 14 18 16 16 17 1 2 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 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 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 13 35 6 7 7 10 15 15 8 11 19 11 19 19 9 20 21 20 21 21 10 22 23 22 23 23 5 12 24 12 24 24 6 25 26 25 26 26 7 27 28 27 28 28 13 14 14 8 29 30 29 30 30 11 16 16 17 31 31 32 33 34 33 34 34 18 36 36 18 37 37 17 38 38 116.8831 110.6299 111.9995 113.6599 109.5087 109.608 110.3875 110.3925 106.5478 115.8248 108.4101 111.4083 105.8592 108.3102 108.9826 112.6636 108.6585 109.531 109.216 107.7309 109.1142 108.6056 112.6375 109.5515 109.7005 107.1773 109.3302 110.7467 102.5516 111.9894 110.679 111.1452 109.3304 113.0029 108.1851 109.6493 109.2008 107.3881 109.3433 108.1061 112.9407 109.144 109.8126 107.4046 121.3443 120.9666 117.6831 113.0099 101.3987 107.0853 112.5957 111.2896 110.9552 123.9718 113.6565 122.3232 120.8807 119.4633 119.6559 115.1235 108.9132 108.9297 108.3668 108.3615 106.8351 118.4514 119.5991 121.9495 120.2456 119.9704 119.784 120.4141 119.7635 119.8223 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 13 13 13 12 12 35 35 35 6 6 6 7 7 7 5 5 5 7 7 7 5 5 5 6 6 6 10 10 10 15 15 15 9 9 9 15 15 15 9 9 9 10 10 10 3 3 3 11 11 11 19 19 19 3 3 8 8 19 19 3 3 3 20 20 20 21 21 21 3 3 3 22 22 22 23 23 23 2 2 2 5 5 5 24 24 24 5 5 14 14 5 5 13 13 1 1 11 11 11 11 31 31 13 13 36 36 14 14 37 37 1 1 1 1 1 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 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 13 13 13 13 14 14 14 14 16 16 16 16 17 17 17 17 12 12 12 13 13 8 8 8 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 9 9 9 9 9 9 10 10 10 10 10 10 15 15 15 15 15 15 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 18 8 29 30 11 16 5 12 24 8 11 19 8 11 19 9 20 21 9 20 21 10 22 23 10 22 23 6 25 26 6 25 26 7 27 28 7 27 28 32 33 34 32 33 34 2 12 24 2 12 24 2 12 24 13 14 13 14 13 14 4 25 26 4 25 26 4 25 26 4 27 28 4 27 28 4 27 28 1 29 30 1 29 30 1 29 30 1 16 1 16 17 31 17 31 18 36 18 36 18 37 18 37 17 38 17 38 16 38 16 38 -41.4936 -162.2546 81.4086 15.204 -167.2826 -68.5974 55.2648 173.9193 146.6558 -88.8152 33.1179 -88.577 35.952 157.8851 -172.0696 66.1433 -53.1539 60.894 -60.8932 179.8096 173.0434 53.6778 -64.8782 -60.8626 179.7718 61.2158 60.0853 -62.3304 178.9069 -178.1107 59.4736 -59.2891 -59.9808 -178.6956 62.6112 178.2182 59.5034 -59.1898 -60.6688 177.4231 61.2451 60.6705 -61.2376 -177.4155 -148.8242 88.0484 -36.5794 83.9749 -39.1525 -163.7803 -33.5527 -156.6802 78.6921 -107.7386 73.175 14.2402 -164.8462 130.2752 -48.8112 -60.2978 64.1032 -178.4866 63.3702 -172.2287 -54.8186 -178.8647 -54.4637 62.9465 60.1601 178.2277 -64.281 178.9372 -62.9952 54.4961 -63.6729 54.3947 171.886 -68.3979 45.7636 171.0678 53.9255 168.0871 -66.6088 178.2941 -67.5444 57.7597 -1.3866 -178.6911 177.7288 0.4242 179.0346 -0.9055 -0.0842 179.9757 -177.9615 2.0501 -0.4018 179.6098 -0.2671 179.8326 179.6729 -0.2274 0.0354 -179.8753 -179.9764 0.1128 0.2923 -179.7969 -179.8072 0.1035 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 228 228 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 38 38 38 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= 11026 NPrTT= 55716 LenC2= 10144 LenP2D= 33305. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 220 RedAO= T EigKep= 6.13D-04 NBF= 220 NBsUse= 220 1.00D-06 EigRej= -1.00D+00 NBFU= 220 Using GEDIIS/GDIIS optimizer. local minimum Step number 18 out of a maximum of 228 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00136 0.00297 0.00458 0.00507 0.00683 0.00728 0.00807 0.00907 0.01165 0.01536 0.01694 0.01889 0.02065 0.02074 0.02102 0.02109 0.02118 0.02126 0.02146 0.02576 0.03830 0.04079 0.04474 0.04499 0.04745 0.05031 0.05340 0.05564 0.05692 0.05913 0.06062 0.06235 0.06352 0.06738 0.06843 0.07235 0.07330 0.07748 0.08777 0.08781 0.08892 0.08976 0.09049 0.09684 0.10510 0.11737 0.12789 0.13522 0.14583 0.15445 0.15876 0.15988 0.16000 0.16005 0.16011 0.16013 0.16117 0.16392 0.17217 0.17668 0.18212 0.20036 0.21621 0.21994 0.22514 0.22899 0.24642 0.25593 0.26962 0.27410 0.28284 0.28817 0.29779 0.30666 0.30942 0.31174 0.31849 0.31934 0.32231 0.32278 0.32427 0.32461 0.32496 0.32528 0.32565 0.32766 0.32853 0.32919 0.33092 0.33362 0.33468 0.33545 0.33766 0.34737 0.34823 0.35106 0.35131 0.36766 0.37699 0.39966 0.41362 0.42660 0.44358 0.45392 0.45900 0.46942 0.47793 0.50704 RFO step: Lambda=-1.31182823D-07. 1 2 3 0.00070288 0.00000188 0.00000000 0.00000243 0.00000160 0.00000160 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 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 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 2.81089 2.66173 2.77513 1.87431 2.84232 2.80818 2.80495 2.79760 2.80052 2.78631 2.94362 2.87827 2.10421 2.90488 2.11292 2.08975 2.90674 2.08406 2.11078 2.89698 2.08282 2.11865 2.09109 2.09069 2.11866 2.68902 2.67919 2.07961 2.09010 2.67666 2.66234 2.07323 2.11659 2.08807 2.08824 2.66001 2.06820 2.67995 2.06880 2.07039 2.03111 1.89856 1.95009 2.06134 1.92320 1.93016 1.96486 1.96582 1.88029 2.00195 1.92065 1.90317 1.87545 1.87858 1.92786 1.93949 1.90802 1.89816 1.90815 1.88135 1.90904 1.90954 1.96023 1.91092 1.89128 1.88222 1.95339 1.96279 1.82198 1.90320 1.91691 1.90361 1.92329 1.94847 1.89819 1.89842 1.91009 1.88476 1.93161 1.89607 1.94639 1.90632 1.89739 1.88517 2.10955 2.11633 2.05660 1.94356 1.82064 1.90468 1.95277 1.90299 1.93800 2.14933 2.01849 2.11468 2.12369 2.06784 2.09165 1.97901 1.91393 1.91480 1.88423 1.88481 1.88449 2.08884 2.07043 2.12390 2.08395 2.09925 2.09995 2.09827 2.08678 2.09810 -0.69421 -2.80350 1.40745 0.15987 -3.02124 -1.21598 0.93356 2.99484 1.54478 -2.61586 -0.49492 -2.48073 -0.35818 1.76276 -2.93154 1.24327 -0.83117 1.02357 -1.08480 3.12394 2.98829 0.89518 -1.19432 -1.02482 -3.11792 1.07576 0.99452 -1.11705 3.08827 -3.07259 1.09902 -0.97883 -1.01181 -3.10465 1.10277 3.05583 0.96299 -1.11277 -1.09811 3.07765 1.01068 1.09882 -1.00861 -3.07557 -2.83609 1.26421 -0.82087 1.26424 -0.91865 -3.00372 -0.76718 -2.95006 1.24805 -1.69209 1.49036 0.41792 -2.68281 2.44733 -0.65340 -1.00177 1.13947 -3.08832 1.13108 -3.01086 -0.95547 -3.10206 -0.96081 1.09458 1.02122 3.10790 -1.12212 3.11347 -1.08302 0.97014 -1.12099 0.96570 3.01886 -1.08922 0.94073 3.09131 1.08817 3.11812 -1.01448 -3.10171 -1.07176 1.07882 -0.02670 -3.12665 3.07539 -0.02456 3.12935 -0.00878 0.02742 -3.11071 -3.09617 0.03893 0.00675 -3.14133 -0.01230 3.13712 3.12578 -0.00798 0.00915 -3.14084 -3.12575 0.00745 -0.00649 -3.13963 3.12727 -0.00587 0.00003 0.00003 -0.00001 0.00003 -0.00004 0.00000 -0.00001 0.00003 0.00004 0.00006 0.00000 0.00000 0.00003 -0.00001 0.00004 -0.00001 0.00003 -0.00002 0.00001 0.00003 0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00004 0.00000 0.00000 -0.00001 -0.00001 -0.00003 0.00001 -0.00001 -0.00001 -0.00001 -0.00002 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00004 -0.00004 0.00007 -0.00002 0.00000 -0.00002 0.00001 0.00001 0.00000 0.00001 0.00000 -0.00001 -0.00002 0.00004 -0.00002 -0.00001 0.00001 -0.00002 0.00000 0.00002 0.00000 0.00001 0.00001 -0.00003 -0.00001 0.00002 -0.00002 -0.00001 -0.00001 0.00000 0.00001 -0.00002 0.00000 0.00000 0.00002 0.00000 0.00000 -0.00002 -0.00001 0.00002 0.00001 0.00000 0.00000 0.00002 -0.00001 0.00000 -0.00002 0.00000 0.00000 0.00001 0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00001 -0.00002 0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00002 -0.00002 -0.00001 0.00002 0.00001 0.00003 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0.00021 0.00027 0.00039 0.00036 0.00042 0.00001 0.00002 0.00007 -0.00010 -0.00009 -0.00004 -0.00050 -0.00046 -0.00043 -0.00034 -0.00030 -0.00027 -0.00026 -0.00022 -0.00019 0.00061 0.00023 0.00062 0.00024 0.00066 0.00028 -0.00050 -0.00045 -0.00039 -0.00035 -0.00030 -0.00024 -0.00034 -0.00028 -0.00023 -0.00040 -0.00040 -0.00048 -0.00031 -0.00030 -0.00039 -0.00037 -0.00036 -0.00044 -0.00002 -0.00005 -0.00001 -0.00006 -0.00009 -0.00005 0.00005 0.00002 0.00006 -0.00059 -0.00050 -0.00022 -0.00013 0.00049 0.00031 0.00012 -0.00006 0.00015 0.00020 0.00007 0.00012 -0.00005 -0.00004 0.00013 0.00014 0.00000 0.00006 -0.00005 0.00001 -0.00001 -0.00007 -0.00002 -0.00009 0.00002 -0.00014 -0.00014 0.00006 -0.00031 -0.00011 -0.00015 0.00021 0.00022 0.00030 0.00005 0.00000 0.00013 -0.00008 0.00015 -0.00003 0.00013 -0.00003 0.00005 0.00015 0.00002 -0.00001 -0.00004 -0.00003 -0.00003 0.00000 0.00001 -0.00003 -0.00001 0.00000 -0.00007 0.00003 -0.00002 -0.00005 -0.00004 -0.00007 0.00002 0.00004 -0.00002 -0.00002 -0.00001 0.00016 -0.00020 0.00035 -0.00004 -0.00017 -0.00041 -0.00021 0.00025 0.00001 0.00016 -0.00009 -0.00012 -0.00023 0.00020 -0.00002 0.00003 0.00005 -0.00009 -0.00018 0.00003 0.00017 0.00006 0.00004 -0.00019 -0.00013 0.00019 -0.00011 -0.00010 -0.00010 -0.00002 0.00014 -0.00017 -0.00010 -0.00008 0.00029 -0.00001 0.00009 0.00002 -0.00009 -0.00002 0.00011 -0.00010 0.00009 0.00002 -0.00003 0.00001 -0.00007 -0.00001 0.00000 0.00002 0.00008 -0.00003 0.00000 0.00010 -0.00011 0.00006 -0.00016 0.00009 -0.00013 -0.00010 -0.00002 0.00009 0.00005 0.00012 0.00010 -0.00008 -0.00002 -0.00006 0.00000 0.00006 -0.00001 -0.00006 0.00008 -0.00023 -0.00021 -0.00017 0.00038 0.00013 0.00575 0.00568 0.00573 -0.00007 0.00000 -0.00016 0.00001 0.00008 -0.00008 0.00033 0.00014 0.00036 0.00005 -0.00014 0.00008 0.00018 0.00000 0.00000 0.00018 0.00000 0.00000 0.00014 -0.00004 -0.00003 -0.00061 -0.00078 -0.00078 -0.00013 -0.00022 -0.00026 0.00073 0.00064 0.00060 0.00008 0.00012 0.00004 -0.00067 -0.00062 -0.00071 -0.00017 -0.00009 -0.00019 -0.00028 -0.00020 -0.00030 0.00009 0.00018 0.00008 0.00010 -0.00013 0.00037 0.00013 0.00006 -0.00018 -0.00021 -0.00026 0.00001 -0.00008 -0.00013 0.00014 -0.00032 -0.00037 -0.00010 0.00001 -0.00002 0.00009 0.00027 0.00023 0.00034 0.00003 0.00000 0.00011 0.00006 0.00001 0.00005 0.00016 0.00011 0.00015 0.00016 0.00012 0.00015 -0.00045 -0.00020 -0.00023 0.00003 0.00024 0.00009 0.00002 -0.00013 0.00021 0.00018 -0.00003 -0.00006 -0.00005 -0.00012 0.00010 0.00003 -0.00001 -0.00004 0.00002 -0.00001 0.00005 0.00008 0.00012 0.00015 2.81090 2.66159 2.77498 1.87437 2.84201 2.80807 2.80479 2.79781 2.80074 2.78660 2.94367 2.87827 2.10433 2.90480 2.11307 2.08971 2.90687 2.08403 2.11083 2.89713 2.08283 2.11864 2.09105 2.09066 2.11862 2.68903 2.67920 2.07958 2.09009 2.67666 2.66227 2.07326 2.11658 2.08802 2.08820 2.65994 2.06822 2.67999 2.06877 2.07037 2.03111 1.89872 1.94989 2.06169 1.92317 1.92998 1.96444 1.96561 1.88054 2.00196 1.92081 1.90308 1.87534 1.87836 1.92807 1.93947 1.90805 1.89821 1.90807 1.88117 1.90908 1.90971 1.96029 1.91096 1.89110 1.88210 1.95359 1.96268 1.82188 1.90310 1.91689 1.90375 1.92311 1.94837 1.89810 1.89871 1.91008 1.88485 1.93163 1.89598 1.94638 1.90642 1.89729 1.88526 2.10957 2.11631 2.05662 1.94348 1.82063 1.90468 1.95279 1.90307 1.93797 2.14933 2.01859 2.11457 2.12376 2.06769 2.09174 1.97887 1.91384 1.91478 1.88432 1.88486 1.88461 2.08894 2.07035 2.12388 2.08389 2.09926 2.10001 2.09826 2.08672 2.09818 -0.69444 -2.80372 1.40728 0.16025 -3.02111 -1.21023 0.93925 3.00058 1.54471 -2.61586 -0.49508 -2.48072 -0.35810 1.76268 -2.93121 1.24342 -0.83080 1.02362 -1.08494 3.12402 2.98847 0.89519 -1.19432 -1.02464 -3.11792 1.07576 0.99466 -1.11709 3.08824 -3.07319 1.09824 -0.97961 -1.01195 -3.10487 1.10252 3.05655 0.96363 -1.11217 -1.09803 3.07777 1.01072 1.09815 -1.00923 -3.07628 -2.83626 1.26412 -0.82105 1.26395 -0.91885 -3.00402 -0.76708 -2.94988 1.24812 -1.69199 1.49024 0.41828 -2.68268 2.44739 -0.65357 -1.00198 1.13921 -3.08831 1.13100 -3.01099 -0.95533 -3.10238 -0.96118 1.09448 1.02123 3.10788 -1.12203 3.11374 -1.08279 0.97048 -1.12096 0.96570 3.01897 -1.08916 0.94074 3.09136 1.08832 3.11823 -1.01434 -3.10155 -1.07165 1.07897 -0.02715 -3.12685 3.07517 -0.02454 3.12959 -0.00868 0.02743 -3.11084 -3.09597 0.03911 0.00672 -3.14139 -0.01235 3.13700 3.12588 -0.00796 0.00914 -3.14087 -3.12573 0.00744 -0.00644 -3.13955 3.12739 -0.00572 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000068 0.000015 0.007006 0.000703 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.298788e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 1 1 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 10 10 11 11 12 12 13 14 14 15 15 15 16 16 17 17 18 12 13 8 35 5 6 7 9 10 15 8 11 19 9 20 21 10 22 23 12 24 25 26 27 28 13 14 29 30 16 17 31 32 33 34 18 36 18 37 38 1.4875 1.4085 1.4685 0.9918 1.5041 1.486 1.4843 1.4804 1.482 1.4745 1.5577 1.5231 1.1135 1.5372 1.1181 1.1058 1.5382 1.1028 1.117 1.533 1.1022 1.1211 1.1066 1.1063 1.1211 1.423 1.4178 1.1005 1.106 1.4164 1.4088 1.0971 1.1201 1.105 1.105 1.4076 1.0944 1.4182 1.0948 1.0956 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 12 8 5 5 6 9 9 10 3 3 3 8 8 11 3 3 3 9 9 20 3 3 3 10 10 22 2 2 2 5 5 12 4 4 4 6 6 25 4 4 4 7 7 27 5 5 13 1 1 1 8 8 29 1 1 11 11 11 17 4 4 4 32 32 33 13 13 18 14 14 18 16 16 17 1 2 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 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 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 13 35 6 7 7 10 15 15 8 11 19 11 19 19 9 20 21 20 21 21 10 22 23 22 23 23 5 12 24 12 24 24 6 25 26 25 26 26 7 27 28 27 28 28 13 14 14 8 29 30 29 30 30 11 16 16 17 31 31 32 33 34 33 34 34 18 36 36 18 37 37 17 38 38 116.3743 108.7795 111.7321 118.1061 110.1915 110.59 112.5779 112.6333 107.7326 114.7035 110.0449 109.0437 107.4556 107.6348 110.4585 111.1249 109.3215 108.7567 109.3291 107.7934 109.3801 109.4085 112.3127 109.4876 108.3626 107.8435 111.9213 112.4596 104.392 109.0453 109.8309 109.069 110.1962 111.6391 108.7582 108.7712 109.4401 107.9887 110.673 108.6369 111.5202 109.2238 108.7127 108.0125 120.8685 121.257 117.8348 111.3575 104.3152 109.1303 111.8854 109.0333 111.0394 123.1474 115.6509 121.1622 121.6786 118.4786 119.8425 113.3888 109.6604 109.7099 107.9582 107.9916 107.9733 119.6817 118.627 121.6902 119.4017 120.2783 120.3184 120.2221 119.5638 120.2123 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 13 13 13 12 12 35 35 35 6 6 6 7 7 7 5 5 5 7 7 7 5 5 5 6 6 6 10 10 10 15 15 15 9 9 9 15 15 15 9 9 9 10 10 10 3 3 3 11 11 11 19 19 19 3 3 8 8 19 19 3 3 3 20 20 20 21 21 21 3 3 3 22 22 22 23 23 23 2 2 2 5 5 5 24 24 24 5 5 14 14 5 5 13 13 1 1 11 11 11 11 31 31 13 13 36 36 14 14 37 1 1 1 1 1 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 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 13 13 13 13 14 14 14 14 16 16 16 16 17 17 17 12 12 12 13 13 8 8 8 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 9 9 9 9 9 9 10 10 10 10 10 10 15 15 15 15 15 15 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 8 29 30 11 16 5 12 24 8 11 19 8 11 19 9 20 21 9 20 21 10 22 23 10 22 23 6 25 26 6 25 26 7 27 28 7 27 28 32 33 34 32 33 34 2 12 24 2 12 24 2 12 24 13 14 13 14 13 14 4 25 26 4 25 26 4 25 26 4 27 28 4 27 28 4 27 28 1 29 30 1 29 30 1 29 30 1 16 1 16 17 31 17 31 18 36 18 36 18 37 18 37 17 38 17 38 16 38 16 -39.7752 -160.6289 80.6408 9.1602 -173.1045 -69.6706 53.4892 171.5919 88.5095 -149.8778 -28.3566 -142.1352 -20.5224 100.9987 -167.9646 71.2343 -47.6224 58.6465 -62.1546 178.9887 171.2164 51.2903 -68.4297 -58.7177 -178.6438 61.6362 56.9817 -64.0024 176.9451 -176.0464 62.9694 -56.0831 -57.9727 -177.8834 63.1843 175.0861 55.1753 -63.757 -62.917 176.3363 57.9079 62.9577 -57.7889 -176.2173 -162.4962 72.4338 -47.0322 72.4355 -52.6345 -172.1005 -43.956 -169.026 71.508 -96.9498 85.3915 23.9448 -153.7138 140.2218 -37.4368 -57.3973 65.2871 -176.9476 64.8059 -172.5097 -54.7444 -177.7349 -55.0505 62.7148 58.5114 178.0697 -64.2927 178.3889 -62.0528 55.5848 -64.228 55.3303 172.9679 -62.408 53.8996 177.1189 62.3474 178.655 -58.1257 -177.7149 -61.4074 61.812 -1.5297 -179.144 176.207 -1.4073 179.2983 -0.5029 1.5709 -178.2303 -177.3976 2.2308 0.3866 -179.985 -0.7046 179.744 179.094 -0.4574 0.5244 -179.9567 -179.0923 0.4266 -0.3717 -179.8875 179.1795 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 228.16199999999986 AuxInfo=1/0/N:15,17,18,14,16,9,10,6,7,12,11,8,13,5,4,3,2,1/E:(6,7)(8,9)/CRV:2.3,3.3,4.3,5.3,11.3,13.3/rA:38OONNCCCCCCC3CC3C3CC3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s3;s3;s2s5;s4s6;s4s7;s5;s1s8;s1s11;s11;s4;s13;s14;s16s17;s5;s6;s6;s7;s7;s8;s9;s9;s10;s10;s12;s12;s14;s15;s15;s15;s2;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S 1.13228 0.85937 0.94316 0.89362 1.16543 1.12124 1.16725 0.34353 0.28463 0.32326 1.13229 0.85950 0.94301 0.89755 1.03383 1.15558 1.27489 0.23457 0.40892 0.47688 1.15951 0.83070 0.83636 0.78805 0.92807 1.11071 0.94130 0.12923 0.27901 0.08606 1.15955 0.83074 0.84379 0.76399 0.92192 1.11022 0.93407 0.10423 0.30001 0.10617 1.17434 0.81393 0.72497 0.63744 0.80568 0.88454 0.91353 0.01262 0.07558 0.21427 1.17434 0.81411 0.73248 0.63965 0.85336 0.93764 0.83499 0.06334 0.18241 0.13044 1.17432 0.81407 0.72939 0.65598 0.89970 0.86951 0.86173 0.08904 0.14208 0.11302 1.17443 0.81397 0.74305 0.56776 0.85222 0.85400 0.84963 0.11447 0.16414 0.02164 1.17435 0.81415 0.73109 0.63767 0.89402 0.86486 0.86458 0.10968 0.16160 0.13276 1.17435 0.81415 0.73071 0.64056 0.85075 0.93412 0.83924 0.06033 0.21832 0.12885 1.17425 0.81389 0.74641 0.35082 0.86875 0.88808 0.88201 -0.00102 0.02858 -0.07154 1.17439 0.81406 0.74709 0.63385 0.82890 0.85327 0.91897 0.15518 0.16821 0.11597 1.17437 0.81379 0.77059 0.32233 0.91900 0.83790 0.80932 0.07842 0.03480 0.09742 1.17435 0.81398 0.75248 0.54183 0.87338 0.87605 0.88109 0.17898 0.09759 0.17907 1.17429 0.81430 0.73614 0.67919 0.80617 0.93812 0.93643 0.10529 0.21649 0.21841 1.17431 0.81404 0.74901 0.54528 0.87779 0.86815 0.89894 0.20088 0.11247 0.14694 1.17434 0.81413 0.75003 0.52799 0.86148 0.88482 0.88725 0.06826 0.15818 0.15238 1.17439 0.81412 0.75548 0.52527 0.86987 0.88116 0.86851 0.13317 0.15314 0.03480 0.50364 0.24125 0.51363 0.29039 0.51422 0.27930 0.51811 0.29415 0.50965 0.26472 0.50697 0.23833 0.51173 0.29352 0.51368 0.28162 0.51342 0.27941 0.51223 0.29669 0.51150 0.24045 0.51579 0.27859 0.51973 0.24327 0.51578 0.28641 0.51420 0.25998 0.51422 0.26060 0.48946 0.16193 0.51447 0.22687 0.51961 0.24961 0.51870 0.24947 -1.4631 1.1843 -0.0968 1.8848 -101.7122 -116.3303 -102.1066 5.4358 1.1312 2.3281 5.0042 -9.6140 4.6098 5.4358 1.1312 2.3281 21.4679 48.7810 6.7333 23.8751 15.1300 1.1025 3.8747 3.1536 -2.3318 7.6725 -3958.7347 -1536.9651 -856.4243 64.5111 -67.7507 141.5890 -84.3195 -72.8408 -108.9884 -888.0222 -840.9845 -338.7690 -65.6568 -2.3549 9.2187 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 228.16199999999986 AuxInfo=1/0/N:15,17,18,14,16,9,10,6,7,12,11,8,13,5,4,3,2,1/E:(6,7)(8,9)/CRV:2.3,3.3,4.3,5.3,11.3,13.3/rA:38OONNCCCCCCC3CC3C3CC3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s3;s3;s2s5;s4s6;s4s7;s5;s1s8;s1s11;s11;s4;s13;s14;s16s17;s5;s6;s6;s7;s7;s8;s9;s9;s10;s10;s12;s12;s14;s15;s15;s15;s2;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.994417 0.000000 3.754110 3.769030 0.000000 6.380512 6.559284 2.894375 0.000000 2.977550 2.508191 1.504092 4.353505 0.000000 5.067129 4.346291 1.486026 2.475066 2.475025 0.000000 4.328545 5.012713 1.484314 2.484299 2.563008 2.436004 0.000000 2.494709 1.468533 2.473035 5.237946 1.557696 3.224113 3.762086 0.000000 6.013290 5.666504 2.483568 1.480428 3.823631 1.537196 2.890775 4.408008 0.000000 5.390786 6.181680 2.466665 1.481969 3.870230 2.870068 1.538181 4.802073 2.435371 0.000000 2.490115 3.085492 2.548926 5.193998 1.523116 3.790156 2.881070 2.508900 5.014191 4.358413 0.000000 1.487457 2.495367 3.038045 5.602073 2.516946 4.121534 3.992178 1.533016 4.977670 4.854350 2.857972 0.000000 1.408528 3.278546 3.473847 6.096501 2.562953 4.851350 3.758131 2.828116 5.927718 5.060365 1.422971 2.461285 0.000000 3.750332 4.175420 3.377389 5.583172 2.563375 4.419881 3.266310 3.807025 5.640333 4.785877 1.417765 4.274523 2.432875 0.000000 7.587034 7.896000 4.289652 1.474450 5.777332 3.807344 3.813977 6.534880 2.458010 2.460085 6.599765 6.759133 7.402343 6.993194 0.000000 2.391130 4.461617 4.722950 7.143662 3.869790 6.124153 4.699207 4.219373 7.160774 5.978135 2.473265 3.739020 1.416427 2.818377 8.408913 0.000000 4.228032 5.158987 4.646462 6.701368 3.865874 5.779814 4.307841 4.930302 6.916490 5.740214 2.468363 5.123368 2.822872 1.408849 8.041961 2.449942 0.000000 3.691311 5.273759 5.196654 7.403234 4.372791 6.509328 4.922818 5.090513 7.585228 6.270747 2.849803 4.901398 2.441766 2.440860 8.691031 1.407617 1.418169 0.000000 3.901799 2.618060 2.156449 4.671064 1.113499 2.528302 3.164387 2.169534 4.046859 4.465108 2.141812 3.460043 3.364665 2.700422 6.124762 4.546473 4.071891 4.823491 0.000000 5.708430 4.790261 2.157796 2.756190 2.843382 1.118108 2.727181 3.884675 2.172203 3.298460 3.992420 4.940109 5.250474 4.275371 4.097257 6.417622 5.636028 6.574448 2.515596 0.000000 5.103682 3.832626 2.125703 3.427211 2.622620 1.105846 3.395066 2.884918 2.170526 3.864944 4.118977 3.979017 5.087720 4.906861 4.618417 6.444957 6.296246 6.953381 2.531827 1.796872 0.000000 3.745214 5.055269 2.123055 3.433180 2.768841 3.393356 1.102838 3.855769 3.883800 2.171193 2.543184 3.744775 3.094919 2.953604 4.621425 3.848029 3.730254 4.112803 3.566912 3.737215 4.228691 0.000000 5.047207 5.447956 2.170194 2.755343 2.944231 2.739773 1.116979 4.378383 3.313193 2.167062 3.118773 4.841057 4.226759 3.022590 4.090190 5.020732 4.046657 4.940173 3.202617 2.554684 3.753174 1.794105 0.000000 3.437497 2.043526 2.610235 5.000898 2.192278 2.888259 4.058227 1.102178 3.923673 4.836218 3.464547 2.160782 3.888462 4.690692 6.197974 5.293745 5.907712 6.152964 2.576373 3.679353 2.251771 4.380534 4.708972 0.000000 5.795877 5.625695 2.770061 2.161649 4.072892 2.174645 3.338313 4.297809 1.121140 2.752380 5.278789 4.622476 5.965890 6.126106 2.775134 7.240436 7.367423 7.852910 4.493253 3.093947 2.464204 4.143729 4.033461 3.699636 0.000000 6.994324 6.303236 3.436414 2.114174 4.633767 2.172486 3.876235 5.172787 1.106557 3.388665 5.906653 5.897191 6.902774 6.448805 2.670359 8.153826 7.763764 8.526597 4.645788 2.462646 2.517774 4.918567 4.101982 4.554666 1.802136 0.000000 6.059177 7.098883 3.422243 2.113802 4.709558 3.862532 2.170403 5.753596 3.387448 1.106348 4.936843 5.720225 5.591879 5.131216 2.663778 6.303905 5.890847 6.431649 5.277723 4.097405 4.905752 2.511724 2.457079 5.883575 3.760296 4.210767 0.000000 5.090668 6.162417 2.740866 2.161521 4.106442 3.303013 2.174741 4.711915 2.744280 1.121145 4.606383 4.467411 5.033520 5.286738 2.781981 5.981243 6.191708 6.494661 4.884507 4.007405 4.106205 2.468667 3.089864 4.697308 2.585412 3.758779 1.802243 0.000000 2.057440 2.742767 4.018322 6.454469 3.496736 4.936382 5.039404 2.195199 5.705760 5.778281 3.873249 1.100480 3.310259 5.280718 7.521836 4.441523 6.061478 5.706596 4.324619 5.811413 4.613722 4.804579 5.915754 2.532781 5.199893 6.558795 6.669767 5.271549 0.000000 2.124652 3.434412 2.655804 4.835082 2.721215 3.776278 3.423462 2.163183 4.339415 4.016362 3.155565 1.106034 2.895559 4.508351 5.878538 4.125035 5.385085 5.220863 3.770649 4.702553 3.822798 3.194019 4.420368 2.495796 3.881917 5.331787 4.875634 3.479272 1.818879 0.000000 4.646184 4.545633 3.388699 5.276506 2.752024 4.104910 3.254753 4.176973 5.346869 4.724249 2.167272 4.920352 3.424447 1.097108 6.697666 3.915372 2.174119 3.436731 2.517160 3.697194 4.642725 3.275688 2.692261 4.888416 6.006876 6.020032 5.055167 5.414373 5.942051 5.091050 0.000000 7.544020 8.025264 4.582295 2.177079 6.079901 4.229777 4.239851 6.611922 2.798812 2.801110 6.922724 6.641183 7.551920 7.494533 1.120052 8.583121 8.525770 9.020717 6.565403 4.759554 4.904457 4.912546 4.756094 6.214835 2.649207 3.104480 3.094362 2.657438 7.289441 5.675863 7.335069 0.000000 8.058118 8.612393 4.886461 2.119249 6.348364 4.590324 4.092520 7.246150 3.408900 2.697390 6.969187 7.393028 7.752095 7.202523 1.104961 8.617864 8.117276 8.777726 6.715236 4.746103 5.508763 4.772741 4.226589 7.033786 3.790375 3.666436 2.424265 3.129492 8.216713 6.488430 6.901950 1.799618 0.000000 8.375945 8.348749 4.893460 2.119940 6.328083 4.094496 4.599094 7.060623 2.697145 3.411303 7.286039 7.453871 8.191396 7.643092 1.105047 9.256394 8.764624 9.509006 6.518018 4.243257 4.779817 5.513396 4.740978 6.604332 3.120866 2.432914 3.661678 3.796052 8.180406 6.640422 7.227617 1.800069 1.787631 0.000000 2.597290 0.991842 4.157962 7.038525 2.764249 4.960346 5.204748 2.019442 6.304245 6.487992 2.812010 2.634264 2.744290 3.815176 8.408517 3.731701 4.581732 4.543042 2.956503 5.337455 4.607388 5.058595 5.595670 2.873321 6.298337 7.019712 7.312164 6.480537 2.923230 3.655758 4.357996 8.557866 9.036423 8.940907 0.000000 2.569532 4.987132 5.536462 7.929457 4.727842 6.967239 5.542411 4.807990 7.929550 6.701386 3.451369 4.044738 2.165525 3.912432 9.126803 1.094445 3.452756 2.190385 5.474547 7.360449 7.232530 4.627342 5.974550 5.859066 7.887122 8.953150 7.014314 6.554824 4.532901 4.448612 5.009314 9.195044 9.335547 10.017599 4.211332 0.000000 5.322373 6.082966 5.437961 7.227042 4.739454 6.442856 4.958791 5.906956 7.553743 6.334831 3.456863 6.193593 3.917599 2.176848 8.534796 3.442376 1.094760 2.185675 4.782405 6.136879 7.016916 4.463033 4.483824 6.842991 8.113409 8.334243 6.354763 6.907902 7.142547 6.425973 2.506787 9.116360 8.514276 9.215018 5.518196 4.362468 0.000000 4.558733 6.258738 6.261226 8.355350 5.468384 7.580120 5.888091 6.145869 8.619624 7.171824 3.945398 5.866825 3.433376 3.436370 9.598030 2.168767 2.185239 1.095606 5.897626 7.618647 8.045945 5.023578 5.862496 7.218981 8.886029 9.568407 7.224630 7.384206 6.603978 6.180673 4.345981 9.925515 9.606762 10.443888 5.464566 2.523224 2.522130 0.000000 0.6968971 0.2725817 0.2308595 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= 216 216 216 216 216 MxSgAt= 38 MxSgA2= 38. 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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= 11026 NPrTT= 55716 LenC2= 10098 LenP2D= 33062. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 220 RedAO= T EigKep= 6.91D-04 NBF= 220 NBsUse= 220 1.00D-06 EigRej= -1.00D+00 NBFU= 220 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= 216 216 217 217 217 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 0 1 -804.057866031219 -804.132042618842 -0.074176587623 -804.300309792769 -0.168267173926 -804.313424740778 -0.013114948009 -804.324457494216 -0.011032753438 -804.325652786764 -0.001195292549 -804.325683683564 -0.000030896799 -804.325690342256 -0.000006658693 -804.326058101323 -0.000367759067 -804.326059026424 -0.000000925101 -804.326058918841 0.000000107583 -804.326059562930 -0.000000644089 -804.326059592815 -0.000000029885 -804.326059593338 -0.000000000523 -804.326059593448 -0.000000000110 -804.326059593494 -0.000000000047 -804.326059593486 0.000000000008 -804.326059593 17 8.008055169018e+02 -4.677146025081e+03 1.670667542615e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=301063491. IVT= 166466 IEndB= 166466 NGot= 939524096 MDV= 643857426 LenX= 643857426 LenY= 643808585 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= 24310 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -5.75609671e-01 4.65946005e-01 -3.80755480e-02 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 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 0.010086488 -0.005966819 -0.006660469 0.019359767 -0.022409828 0.010995344 -0.005328555 0.014849595 0.010819830 -0.008310546 -0.013692794 -0.007266139 -0.008136779 -0.018095744 -0.003973035 -0.004988504 -0.007153885 -0.004604754 -0.002872476 -0.005431918 -0.004974346 -0.010055399 -0.000379531 -0.001676187 0.003984125 0.011798101 0.005268550 0.004182322 0.010852925 0.005197662 -0.002021840 -0.004745747 0.001071510 -0.004644719 -0.007233595 -0.015418746 0.008827321 0.009735600 0.000279301 -0.002615739 0.002121167 0.005859050 0.008691906 0.013339950 0.007142543 -0.000324833 0.000394292 0.000647593 -0.001947584 0.007613425 0.008843672 0.007753873 0.009486455 0.000881608 -0.003404416 0.004472466 -0.012605011 -0.001615266 0.002345047 -0.001361688 0.000364229 0.000937559 -0.002608818 -0.007253073 0.004320229 0.004780236 -0.001760341 0.000081569 0.001044671 0.003723950 0.013169267 0.000444785 0.000319225 -0.002614364 -0.003579038 0.001117030 0.000221351 -0.001899725 0.000035882 -0.001172885 0.002147505 -0.001843947 -0.004392962 0.000920069 -0.008778844 -0.002853557 0.001022666 0.001348446 -0.007258580 -0.001328373 -0.001256128 -0.001099221 0.002935787 -0.001992667 -0.009870208 -0.003839407 0.000194647 0.000909351 -0.002347498 -0.001316896 -0.000468576 0.002117474 0.005640718 0.002710686 0.000912709 0.002501498 -0.000866556 -0.003427565 -0.000307315 0.003434020 0.003999313 0.002644441 0.002913714 0.000238919 0.022409828 0.006596482 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -804.340941930278 -804.340975748976 -0.000033818698 -804.340974466934 0.000001282042 -804.340976356692 -0.000001889758 -804.340976376059 -0.000000019367 -804.340976392106 -0.000000016047 -804.340976392612 -0.000000000506 -804.340976392699 -0.000000000087 -804.340976392696 0.000000000003 -804.340976393 9 8.003583469010e+02 -4.649988580502e+03 1.657351129655e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=301063491. IVT= 166466 IEndB= 166466 NGot= 939524096 MDV= 643857426 LenX= 643857426 LenY= 643808585 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= 24310 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (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 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 -18.793315 -18.759361 -13.994559 -13.988203 -9.966946 -9.955281 -9.949790 -9.939258 -9.920925 -9.918715 -9.918255 -9.916066 -9.915830 -9.911793 -9.910496 -9.910297 -9.906787 -9.905133 -0.971602 -0.926945 -0.859163 -0.823279 -0.779175 -0.721641 -0.692678 -0.689103 -0.673189 -0.648865 -0.606705 -0.584632 -0.572210 -0.563694 -0.550196 -0.511556 -0.488272 -0.474870 -0.458396 -0.452140 -0.437334 -0.422693 -0.416050 -0.412275 -0.409852 -0.398499 -0.393277 -0.386129 -0.382805 -0.375559 -0.362573 -0.352702 -0.350477 -0.340013 -0.329210 -0.325247 -0.322048 -0.312152 -0.306252 -0.300121 -0.291553 -0.286694 -0.279233 -0.267234 -0.230138 -0.223537 -0.196448 -0.168883 -0.163036 -0.046961 -0.031879 0.030554 0.063523 0.075173 0.079411 0.084780 0.093613 0.100526 0.104643 0.109982 0.113871 0.120569 0.128752 0.131714 0.135204 0.136121 0.144025 0.147008 0.150015 0.155030 0.162190 0.169363 0.170775 0.173790 0.181656 0.185318 0.189586 0.194105 0.201921 0.207597 0.214370 0.219357 0.220930 0.228659 0.232964 0.238917 0.246727 0.258887 0.261894 0.275376 0.279332 0.289641 0.293901 0.307709 0.316691 0.323840 0.328624 0.333637 0.340313 0.343191 0.351644 0.354140 0.361501 0.368504 0.371370 0.375731 0.376550 0.390665 0.400117 0.400953 0.412726 0.414087 0.424191 0.428437 0.431813 0.453371 0.458951 0.472368 0.485097 0.495189 0.501011 0.512486 0.530131 0.538303 0.548653 0.576167 0.585784 0.595846 0.615063 0.628963 0.633810 0.649612 0.658549 0.687725 0.707365 0.715738 0.751355 0.784509 0.803641 0.832342 0.842940 0.850466 0.866759 0.886077 0.893270 0.907841 0.917431 0.921755 0.931072 0.941958 0.947753 0.963565 0.980283 0.986176 0.996784 1.016149 1.035359 1.055495 1.059562 1.074903 1.092472 1.112685 1.122183 1.135941 1.147920 1.151245 1.155227 1.160982 1.185095 1.190094 1.202125 1.216774 1.227314 1.254016 1.277248 1.305459 1.365417 1.383762 1.475112 1.523860 1.535648 1.623897 1.703032 1.817853 22.330781 22.498925 22.506949 22.548963 22.576023 22.583299 22.585645 22.612279 22.632729 22.656120 22.672245 22.680486 22.707341 22.779778 31.529716 31.555881 41.522850 41.570484 29.116146 29.118190 22.048958 22.049593 15.955070 15.958487 15.957505 15.957395 15.957253 15.957686 15.953616 15.957968 15.957064 15.956093 15.954398 15.957654 15.954227 15.955776 2.452223 2.567191 1.664382 1.803194 1.557578 1.639535 1.552312 1.570381 1.646588 1.600490 1.599589 1.525842 1.582384 1.524334 1.469666 1.572548 1.344054 1.361075 1.277604 1.308468 1.350207 1.284479 1.287148 1.119230 1.139192 1.417607 1.327703 1.372323 1.317189 1.264226 1.364765 1.216475 1.343578 1.238331 1.163770 1.442031 1.370038 1.555842 1.165399 1.605571 1.578119 1.800507 1.651969 1.922179 1.311121 2.127898 1.744323 1.718012 1.637424 1.425248 1.604033 1.895482 1.770836 1.140232 1.571231 1.340953 1.492433 1.390359 1.469193 1.348993 1.268624 1.481559 1.444505 1.204314 1.487700 1.245502 1.208954 1.373096 1.469517 1.324639 1.399974 1.694689 1.416391 1.300810 1.441824 1.465416 1.833412 1.254592 1.370161 1.464095 1.484036 1.631723 1.402784 1.313622 1.438740 1.431358 1.487708 1.592985 1.669663 1.570757 1.313343 1.485923 1.442975 1.568994 1.912740 1.828773 1.938563 1.782325 1.606633 1.796473 1.794448 1.988778 1.849959 1.905269 1.865137 2.124777 1.820480 1.758254 1.818333 2.227078 1.840610 1.954164 2.206160 1.970726 2.166218 1.928651 2.361537 2.472304 2.016792 2.033683 1.780927 1.849117 2.082658 2.099140 1.778882 2.028407 2.077684 2.190862 2.992042 2.265958 2.271980 2.136389 2.125943 2.477118 2.612225 2.491735 2.385419 2.475784 2.459476 2.827216 2.653706 2.674558 2.688645 2.771250 2.746898 2.653588 2.667439 2.963676 2.878955 2.919465 2.976877 2.803763 2.847631 2.945038 2.917699 2.993213 2.544175 2.828314 2.862184 2.694523 2.893286 2.792388 2.786427 2.647466 2.754672 2.721076 2.754177 2.662941 2.724662 2.822712 2.774763 2.783514 2.791325 2.988574 2.745731 2.744625 2.886542 3.092765 2.977606 3.946834 3.169000 3.944721 4.997912 5.421258 57.406496 57.404042 57.407963 57.407246 57.404345 57.402273 57.408735 57.397476 57.378425 57.396061 57.395649 57.393725 57.391501 57.382969 80.073266 80.071308 105.848074 105.840431 8.003583469010D+02 PT5833.300S 2018-04-15T03:19:05.000+02:00 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 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 -0.233774 -0.417021 -0.088997 -0.074692 -0.256896 -0.362767 -0.348847 -0.155311 -0.384737 -0.391380 0.319756 -0.409886 0.142077 -0.368810 -0.624821 -0.387814 -0.278860 -0.209935 0.255111 0.195979 0.206479 0.187740 0.225628 0.254697 0.194748 0.204701 0.207175 0.191083 0.248057 0.205628 0.236999 0.197809 0.225825 0.225182 0.348613 0.258661 0.230774 0.231826 0.00000 -9.95528 -9.94979 -9.93926 -9.92093 -9.91871 -9.91825 -9.91607 -9.91583 -9.91179 -9.91050 -9.91030 -9.90679 -9.90513 -0.97160 -0.92695 -0.85916 -0.82328 -0.77917 -0.72164 -0.69268 -0.68910 -0.67319 -0.64886 -0.60671 -0.58463 -0.57221 -0.56369 -0.55020 -0.51156 -0.48827 -0.47487 -0.45840 -0.45214 -0.43733 -0.42269 -0.41605 -0.41227 -0.40985 -0.39850 -0.39328 -0.38613 -0.38281 -0.37556 -0.36257 -0.35270 -0.35048 -0.34001 -0.32921 -0.32525 -0.32205 -0.31215 -0.30625 -0.30012 -0.29155 -0.28669 -0.27923 -0.26723 -0.23014 -0.22354 -0.19645 -0.16888 -0.16304 -0.04696 -0.03188 0.03055 0.06352 0.07517 0.07941 0.08478 0.09361 0.10053 0.10464 0.10998 0.11387 0.12057 0.12875 0.13171 0.13520 0.13612 0.14403 0.14701 0.15002 0.15503 0.16219 0.16936 0.17077 0.17379 0.18166 0.18532 0.18959 0.19411 0.20192 0.20760 0.21437 0.21936 0.22093 0.22866 0.23296 0.23892 0.24673 0.25889 0.26189 0.27538 0.27933 0.28964 0.29390 0.30771 0.31669 0.32384 0.32862 0.33364 0.34031 0.34319 0.35164 0.35414 0.36150 0.36850 0.37137 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S 1.13235 0.85932 0.94629 0.90671 1.14592 1.07324 1.20322 0.33706 0.26713 0.38184 1.13235 0.85945 0.94603 0.91138 0.99135 1.19287 1.25293 0.21849 0.44212 0.48646 1.15940 0.83087 0.82592 0.77340 0.88450 0.97059 1.15257 0.07935 0.11724 0.32985 1.15941 0.83091 0.83429 0.72903 0.89570 0.97238 1.14192 0.04571 0.12627 0.32605 1.17435 0.81395 0.72737 0.62501 0.80787 0.87438 0.91772 -0.02208 0.05067 0.20583 1.17432 0.81413 0.73266 0.62971 0.82965 0.92493 0.88014 0.03617 0.17537 0.16405 1.17432 0.81413 0.73243 0.63577 0.91463 0.79717 0.92326 0.10939 0.07826 0.18375 1.17445 0.81398 0.74385 0.55353 0.82732 0.88252 0.83557 0.15345 0.14832 0.03110 1.17434 0.81416 0.73172 0.63059 0.90603 0.80455 0.91980 0.12856 0.09088 0.18732 1.17434 0.81415 0.73100 0.63411 0.82845 0.92291 0.87780 0.04388 0.19630 0.15879 1.17429 0.81392 0.74178 0.41651 0.86736 0.88105 0.86804 -0.01684 0.02656 -0.07716 1.17441 0.81410 0.74764 0.62866 0.79900 0.86578 0.92474 0.12807 0.16224 0.11529 1.17443 0.81382 0.76695 0.36966 0.91399 0.80019 0.82411 0.04398 0.04979 0.11047 1.17439 0.81399 0.75316 0.55333 0.87069 0.86572 0.87545 0.17190 0.10229 0.20524 1.17430 0.81433 0.73520 0.68171 0.82635 0.94096 0.90815 0.11509 0.22014 0.19761 1.17434 0.81407 0.74815 0.55816 0.87076 0.86920 0.89014 0.18987 0.09856 0.17011 1.17438 0.81417 0.75011 0.53449 0.85844 0.88385 0.87366 0.07777 0.17915 0.12989 1.17443 0.81415 0.75563 0.53509 0.87051 0.87332 0.85661 0.15191 0.12962 0.04770 0.51248 0.24798 0.51005 0.29156 0.51720 0.27839 0.51459 0.25619 0.51169 0.29479 0.51764 0.24554 0.50906 0.30809 0.51512 0.27735 0.51502 0.27757 0.50894 0.30919 0.51358 0.24568 0.50824 0.25968 0.51610 0.24250 0.50881 0.30375 0.51304 0.26388 0.51306 0.26448 0.48486 0.15974 0.51139 0.23616 0.51580 0.25492 0.51568 0.25421 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 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 -0.253082 -0.433445 -0.123692 -0.061663 -0.175076 -0.361139 -0.363113 -0.164090 -0.387935 -0.381732 0.304497 -0.359923 0.132610 -0.386160 -0.613843 -0.383348 -0.275904 -0.208963 0.239541 0.198386 0.204418 0.229221 0.193520 0.236823 0.182844 0.207529 0.207418 0.181873 0.240744 0.232084 0.241396 0.187434 0.223077 0.222459 0.355398 0.252456 0.229278 0.230103 0.00000 -6.40085250e-01 5.40992594e-01 -1.70064163e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.6269 1.3751 -0.4323 2.1736 -102.2354 -110.0982 -108.4859 8.4165 1.9125 3.4866 4.7044 -3.1584 -1.5461 8.4165 1.9125 3.4866 32.5891 38.1325 8.2221 8.8508 14.8183 -11.3556 8.5423 8.8528 -11.1887 12.6512 -4307.4266 -1570.2213 -663.6063 46.4507 -90.2573 43.1566 46.2421 -96.7759 -9.6023 -954.3303 -890.9638 -353.6561 -58.7973 -28.3970 7.5001 0 -804.3409764 7.892E-9 3.526E-5 3.4976188,-2.3481637,-1.1494551,6.2574527,1.4218883,2.5921672 C01[X(C14H20N2O2)] -0.6400852 0.5409926 -0.1700642 @ 0.000063662 -0.000044637 0.000036527 -0.000007208 -0.000020541 -0.000085531 0.000119170 0.000071865 0.000007515 0.000028432 0.000049015 0.000080827 -0.000125932 -0.000040933 -0.000086901 -0.000014350 0.000014535 -0.000070963 0.000001667 -0.000074451 -0.000018630 0.000012334 0.000008905 0.000070246 0.000008069 -0.000102038 -0.000017679 0.000001216 0.000017121 -0.000055888 0.000034237 -0.000023703 0.000006215 -0.000043869 0.000000611 -0.000045925 -0.000030339 0.000085598 0.000015157 0.000043258 0.000024995 0.000002230 -0.000070936 -0.000019196 -0.000048179 -0.000020585 0.000022106 0.000025925 -0.000027105 -0.000007710 0.000021203 0.000000868 0.000009662 0.000009513 0.000033989 -0.000003226 0.000032249 0.000006793 -0.000002665 0.000038176 -0.000005065 0.000003446 -0.000006119 -0.000014390 0.000013559 0.000025247 -0.000010902 0.000014209 0.000003705 0.000005573 -0.000012146 0.000010460 -0.000010055 0.000003722 -0.000011047 0.000006358 -0.000005092 -0.000011594 -0.000012848 -0.000010190 0.000008625 0.000009115 0.000008049 0.000011603 0.000009288 0.000021261 -0.000020553 0.000016515 0.000006102 -0.000003783 -0.000022147 -0.000018362 0.000006934 0.000003859 -0.000001615 0.000002624 0.000006411 -0.000019237 0.000003426 0.000006496 -0.000015725 -0.000013940 0.000027219 0.000029563 0.000039411 -0.000002273 0.000020109 0.000011362 -0.000015463 -0.000005738 0.000011579 -0.000011061 0.000002770 0.000015972 228.16199999999986 AuxInfo=1/0/N:15,17,18,14,16,9,10,6,7,12,11,8,13,5,4,3,2,1/E:(6,7)(8,9)/CRV:2.3,3.3,4.3,5.3,11.3,13.3/rA:38OONNCCCCCCC3CC3C3CC3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s3;s3;s2s5;s4s6;s4s7;s5;s1s8;s1s11;s11;s4;s13;s14;s16s17;s5;s6;s6;s7;s7;s8;s9;s9;s10;s10;s12;s12;s14;s15;s15;s15;s2;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2032 CBGUSER 000287810 EM64L-G09RevD.01 15-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 108 C1[X(C14H20N2O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 228.16199999999986 0 1 AuxInfo=1/0/N:15,17,18,14,16,9,10,6,7,12,11,8,13,5,4,3,2,1/E:(6,7)(8,9)/CRV:2.3,3.3,4.3,5.3,11.3,13.3/rA:38OONNCCCCCCC3CC3C3CC3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s3;s3;s2s5;s4s6;s4s7;s5;s1s8;s1s11;s11;s4;s13;s14;s16s17;s5;s6;s6;s7;s7;s8;s9;s9;s10;s10;s12;s12;s14;s15;s15;s15;s2;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-26170.inp" -scrdir="/scratch/" chk=000287810-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 000287810 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 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 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 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000282 0.000074 0.023403 0.009516 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.894432e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1387.9380969304 220 512 220 67 67 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 38 38 38 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 0 228.16199999999986 AuxInfo=1/0/N:15,17,18,14,16,9,10,6,7,12,11,8,13,5,4,3,2,1/E:(6,7)(8,9)/CRV:2.3,3.3,4.3,5.3,11.3,13.3/rA:38OONNCCCCCCC3CC3C3CC3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s3;s3;s2s5;s4s6;s4s7;s5;s1s8;s1s11;s11;s4;s13;s14;s16s17;s5;s6;s6;s7;s7;s8;s9;s9;s10;s10;s12;s12;s14;s15;s15;s15;s2;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.994417 0.000000 3.754111 3.769031 0.000000 6.380513 6.559285 2.894375 0.000000 2.977550 2.508192 1.504093 4.353505 0.000000 5.067130 4.346292 1.486026 2.475066 2.475025 0.000000 4.328546 5.012714 1.484313 2.484299 2.563008 2.436004 0.000000 2.494709 1.468534 2.473035 5.237946 1.557696 3.224113 3.762085 0.000000 6.013290 5.666505 2.483568 1.480429 3.823631 1.537196 2.890775 4.408008 0.000000 5.390787 6.181681 2.466665 1.481970 3.870230 2.870069 1.538181 4.802073 2.435371 0.000000 2.490115 3.085493 2.548926 5.193998 1.523116 3.790156 2.881070 2.508900 5.014190 4.358412 0.000000 1.487457 2.495367 3.038046 5.602073 2.516947 4.121534 3.992178 1.533016 4.977670 4.854350 2.857972 0.000000 1.408528 3.278546 3.473847 6.096501 2.562953 4.851350 3.758131 2.828115 5.927718 5.060364 1.422971 2.461285 0.000000 3.750333 4.175420 3.377390 5.583173 2.563375 4.419882 3.266310 3.807026 5.640334 4.785877 1.417765 4.274523 2.432875 0.000000 7.587034 7.896000 4.289651 1.474449 5.777332 3.807343 3.813976 6.534879 2.458009 2.460085 6.599764 6.759133 7.402343 6.993194 0.000000 2.391130 4.461617 4.722950 7.143662 3.869790 6.124153 4.699207 4.219372 7.160774 5.978135 2.473265 3.739021 1.416427 2.818377 8.408913 0.000000 4.228032 5.158987 4.646462 6.701368 3.865874 5.779815 4.307842 4.930302 6.916490 5.740214 2.468363 5.123368 2.822872 1.408849 8.041961 2.449942 0.000000 3.691311 5.273759 5.196655 7.403234 4.372791 6.509329 4.922819 5.090513 7.585229 6.270747 2.849803 4.901399 2.441766 2.440861 8.691031 1.407616 1.418169 0.000000 3.901800 2.618060 2.156450 4.671064 1.113500 2.528302 3.164387 2.169534 4.046859 4.465108 2.141813 3.460043 3.364666 2.700423 6.124762 4.546473 4.071892 4.823492 0.000000 5.708431 4.790261 2.157796 2.756190 2.843382 1.118109 2.727181 3.884674 2.172204 3.298460 3.992419 4.940110 5.250473 4.275371 4.097257 6.417621 5.636028 6.574448 2.515595 0.000000 5.103682 3.832627 2.125703 3.427211 2.622620 1.105846 3.395065 2.884918 2.170526 3.864944 4.118977 3.979017 5.087720 4.906862 4.618416 6.444957 6.296246 6.953382 2.531827 1.796872 0.000000 3.745215 5.055270 2.123055 3.433180 2.768841 3.393357 1.102839 3.855769 3.883800 2.171192 2.543184 3.744776 3.094919 2.953604 4.621425 3.848030 3.730254 4.112804 3.566913 3.737215 4.228691 0.000000 5.047208 5.447956 2.170194 2.755343 2.944231 2.739774 1.116979 4.378383 3.313193 2.167061 3.118772 4.841058 4.226759 3.022590 4.090189 5.020731 4.046657 4.940174 3.202617 2.554684 3.753175 1.794104 0.000000 3.437497 2.043526 2.610235 5.000898 2.192278 2.888258 4.058227 1.102178 3.923673 4.836218 3.464547 2.160782 3.888461 4.690692 6.197973 5.293744 5.907711 6.152964 2.576373 3.679352 2.251771 4.380534 4.708972 0.000000 5.795877 5.625696 2.770060 2.161650 4.072892 2.174644 3.338312 4.297809 1.121139 2.752379 5.278789 4.622476 5.965890 6.126106 2.775133 7.240436 7.367423 7.852910 4.493253 3.093948 2.464204 4.143728 4.033460 3.699637 0.000000 6.994325 6.303237 3.436414 2.114174 4.633767 2.172486 3.876234 5.172787 1.106558 3.388666 5.906653 5.897192 6.902774 6.448806 2.670357 8.153826 7.763764 8.526598 4.645788 2.462647 2.517775 4.918567 4.101982 4.554666 1.802136 0.000000 6.059178 7.098883 3.422243 2.113802 4.709558 3.862533 2.170403 5.753596 3.387449 1.106348 4.936843 5.720225 5.591879 5.131216 2.663778 6.303905 5.890847 6.431649 5.277724 4.097406 4.905753 2.511724 2.457079 5.883575 3.760296 4.210768 0.000000 5.090669 6.162418 2.740866 2.161521 4.106442 3.303013 2.174741 4.711915 2.744280 1.121145 4.606383 4.467412 5.033521 5.286738 2.781980 5.981243 6.191709 6.494661 4.884508 4.007405 4.106205 2.468667 3.089864 4.697309 2.585411 3.758779 1.802242 0.000000 2.057440 2.742766 4.018322 6.454469 3.496736 4.936381 5.039404 2.195198 5.705759 5.778280 3.873249 1.100479 3.310258 5.280717 7.521835 4.441523 6.061478 5.706596 4.324619 5.811412 4.613722 4.804579 5.915753 2.532780 5.199893 6.558795 6.669767 5.271550 0.000000 2.124652 3.434412 2.655804 4.835082 2.721214 3.776278 3.423462 2.163182 4.339414 4.016362 3.155565 1.106034 2.895559 4.508351 5.878537 4.125035 5.385084 5.220863 3.770649 4.702553 3.822798 3.194019 4.420368 2.495795 3.881917 5.331787 4.875634 3.479272 1.818879 0.000000 4.646184 4.545633 3.388699 5.276506 2.752024 4.104911 3.254753 4.176973 5.346869 4.724249 2.167271 4.920352 3.424447 1.097108 6.697666 3.915372 2.174119 3.436732 2.517160 3.697193 4.642725 3.275688 2.692261 4.888415 6.006876 6.020032 5.055167 5.414373 5.942050 5.091049 0.000000 7.544021 8.025264 4.582295 2.177079 6.079901 4.229776 4.239850 6.611922 2.798811 2.801110 6.922724 6.641183 7.551920 7.494533 1.120052 8.583121 8.525770 9.020717 6.565403 4.759554 4.904457 4.912546 4.756094 6.214835 2.649207 3.104480 3.094362 2.657438 7.289441 5.675863 7.335069 0.000000 8.058118 8.612394 4.886460 2.119248 6.348364 4.590324 4.092520 7.246149 3.408900 2.697390 6.969186 7.393028 7.752095 7.202523 1.104961 8.617864 8.117276 8.777727 6.715235 4.746103 5.508762 4.772741 4.226589 7.033786 3.790374 3.666435 2.424266 3.129491 8.216713 6.488430 6.901950 1.799617 0.000000 8.375945 8.348749 4.893459 2.119939 6.328083 4.094496 4.599094 7.060623 2.697145 3.411303 7.286038 7.453870 8.191396 7.643092 1.105047 9.256394 8.764624 9.509006 6.518017 4.243257 4.779817 5.513396 4.740978 6.604331 3.120866 2.432913 3.661679 3.796051 8.180406 6.640421 7.227617 1.800068 1.787631 0.000000 2.597290 0.991842 4.157962 7.038526 2.764249 4.960347 5.204748 2.019443 6.304245 6.487992 2.812010 2.634264 2.744289 3.815176 8.408516 3.731701 4.581731 4.543042 2.956504 5.337455 4.607388 5.058595 5.595669 2.873320 6.298337 7.019712 7.312164 6.480538 2.923230 3.655758 4.357996 8.557866 9.036423 8.940907 0.000000 2.569531 4.987131 5.536461 7.929457 4.727842 6.967238 5.542411 4.807989 7.929549 6.701386 3.451369 4.044738 2.165524 3.912432 9.126803 1.094445 3.452756 2.190385 5.474547 7.360449 7.232530 4.627342 5.974550 5.859066 7.887121 8.953150 7.014313 6.554824 4.532900 4.448611 5.009314 9.195044 9.335546 10.017598 4.211332 0.000000 5.322374 6.082966 5.437961 7.227042 4.739454 6.442857 4.958792 5.906956 7.553743 6.334831 3.456863 6.193594 3.917600 2.176847 8.534796 3.442376 1.094760 2.185676 4.782406 6.136879 7.016916 4.463034 4.483824 6.842991 8.113409 8.334244 6.354763 6.907902 7.142547 6.425973 2.506787 9.116360 8.514276 9.215019 5.518196 4.362468 0.000000 4.558733 6.258738 6.261227 8.355351 5.468384 7.580121 5.888092 6.145869 8.619624 7.171824 3.945398 5.866825 3.433376 3.436370 9.598030 2.168767 2.185239 1.095606 5.897627 7.618647 8.045945 5.023578 5.862496 7.218981 8.886029 9.568407 7.224629 7.384206 6.603977 6.180672 4.345981 9.925515 9.606762 10.443888 5.464566 2.523224 2.522131 0.000000 C14H20N2O2 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 0 228.16199999999986 AuxInfo=1/0/N:15,17,18,14,16,9,10,6,7,12,11,8,13,5,4,3,2,1/E:(6,7)(8,9)/CRV:2.3,3.3,4.3,5.3,11.3,13.3/rA:38OONNCCCCCCC3CC3C3CC3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s3;s3;s2s5;s4s6;s4s7;s5;s1s8;s1s11;s11;s4;s13;s14;s16s17;s5;s6;s6;s7;s7;s8;s9;s9;s10;s10;s12;s12;s14;s15;s15;s15;s2;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6968970 0.2725817 0.2308595 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= 11026 NPrTT= 55716 LenC2= 10098 LenP2D= 33062. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 220 RedAO= T EigKep= 6.91D-04 NBF= 220 NBsUse= 220 1.00D-06 EigRej= -1.00D+00 NBFU= 220 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= 217 217 217 217 217 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 0 1 -804.082580703589 -804.151648719815 -0.069068016226 -804.313681779239 -0.162033059424 -804.327152071349 -0.013470292110 -804.339335072453 -0.012183001105 -804.340740576582 -0.001405504128 -804.340773998691 -0.000033422109 -804.340782626201 -0.000008627510 -804.340808803143 -0.000026176942 -804.340809087650 -0.000000284507 -804.340809314429 -0.000000226779 -804.340809591347 -0.000000276918 -804.340809614396 -0.000000023049 -804.340809614710 -0.000000000314 -804.340809614827 -0.000000000116 -804.340809614829 -0.000000000002 -804.340809615 16 8.003591713526e+02 -4.649989330629e+03 1.657351252732e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=301063859. IVT= 166834 IEndB= 166834 NGot= 939524096 MDV= 643857058 LenX= 643857058 LenY= 643808217 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= 24310 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= 38. Will process 39 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111 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= 939523492 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=300908161. 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= 24310 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 117 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 114 vectors produced by pass 0 Test12= 1.03D-14 1.00D-09 XBig12= 2.26D+02 7.93D+00. AX will form 114 AO Fock derivatives at one time. 114 vectors produced by pass 1 Test12= 1.03D-14 1.00D-09 XBig12= 4.66D+01 1.55D+00. 114 vectors produced by pass 2 Test12= 1.03D-14 1.00D-09 XBig12= 2.39D-01 4.08D-02. 114 vectors produced by pass 3 Test12= 1.03D-14 1.00D-09 XBig12= 8.27D-05 8.17D-04. 67 vectors produced by pass 4 Test12= 1.03D-14 1.00D-09 XBig12= 1.65D-08 1.08D-05. 4 vectors produced by pass 5 Test12= 1.03D-14 1.00D-09 XBig12= 1.11D-12 1.35D-07. 2 vectors produced by pass 6 Test12= 1.03D-14 1.00D-09 XBig12= 5.53D-16 1.73D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 529 with 117 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 166.13 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 194.776 -21.180 166.279 9.903 9.729 137.344 290.436 -43.567 299.763 38.213 36.948 267.763 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3166.900S 2018-04-15T03:32:34.000+02:00 -18.79331 -18.75937 -13.99458 -13.98821 -9.96692 -9.95527 -9.94978 -9.93924 -9.92093 -9.91872 -9.91822 -9.91607 -9.91584 -9.91178 -9.91048 -9.91030 -9.90677 -9.90512 -0.97160 -0.92695 -0.85917 -0.82328 -0.77914 -0.72163 -0.69268 -0.68911 -0.67319 -0.64887 -0.60670 -0.58463 -0.57221 -0.56369 -0.55018 -0.51156 -0.48827 -0.47484 -0.45839 -0.45213 -0.43733 -0.42269 -0.41605 -0.41228 -0.40986 -0.39850 -0.39328 -0.38613 -0.38281 -0.37556 -0.36258 -0.35270 -0.35048 -0.34001 -0.32921 -0.32524 -0.32205 -0.31215 -0.30625 -0.30012 -0.29156 -0.28670 -0.27923 -0.26723 -0.23014 -0.22354 -0.19645 -0.16890 -0.16304 -0.04696 -0.03188 0.03057 0.06353 0.07517 0.07943 0.08478 0.09363 0.10053 0.10465 0.10998 0.11388 0.12057 0.12876 0.13172 0.13521 0.13613 0.14403 0.14701 0.15001 0.15502 0.16219 0.16936 0.17077 0.17379 0.18165 0.18532 0.18959 0.19411 0.20192 0.20759 0.21437 0.21936 0.22093 0.22867 0.23297 0.23892 0.24674 0.25889 0.26190 0.27539 0.27936 0.28965 0.29391 0.30772 0.31669 0.32386 0.32863 0.33365 0.34034 0.34319 0.35166 0.35416 0.36150 0.36850 0.37139 0.37574 0.37654 0.39075 0.40016 0.40096 0.41273 0.41412 0.42421 0.42845 0.43181 0.45341 0.45898 0.47240 0.48511 0.49520 0.50102 0.51249 0.53012 0.53833 0.54869 0.57618 0.58583 0.59586 0.61506 0.62897 0.63381 0.64959 0.65855 0.68776 0.70737 0.71578 0.75137 0.78453 0.80364 0.83236 0.84298 0.85049 0.86676 0.88610 0.89327 0.90784 0.91744 0.92176 0.93107 0.94195 0.94776 0.96357 0.98028 0.98618 0.99678 1.01614 1.03535 1.05549 1.05959 1.07489 1.09247 1.11268 1.12221 1.13594 1.14793 1.15125 1.15524 1.16098 1.18510 1.19011 1.20212 1.21678 1.22732 1.25402 1.27725 1.30546 1.36542 1.38378 1.47512 1.52384 1.53565 1.62388 1.70304 1.81786 22.33080 22.49893 22.50696 22.54898 22.57604 22.58330 22.58564 22.61229 22.63273 22.65613 22.67226 22.68049 22.70735 22.77980 31.52971 31.55586 41.52285 41.57049 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 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 -0.253196 -0.433459 -0.123841 -0.061636 -0.174775 -0.361253 -0.363040 -0.164149 -0.387899 -0.381885 0.304561 -0.359960 0.132927 -0.386096 -0.613841 -0.383398 -0.275962 -0.208969 0.239465 0.198406 0.204434 0.229210 0.193513 0.236804 0.182846 0.207533 0.207429 0.181905 0.240762 0.232081 0.241344 0.187427 0.223067 0.222469 0.355380 0.252445 0.229261 0.230089 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 O O N N C C C C C C C C C C C C C C -0.253196 -0.078078 -0.123841 -0.061636 0.064691 0.041587 0.059683 0.072655 0.002481 0.007449 0.304561 0.112883 0.132927 -0.144751 0.019122 -0.130953 -0.046701 0.021120 0.00000 -6.46734776e-01 -5.31080363e-01 1.75955749e-01 1.94775524e+02 -2.11796785e+01 1.66278880e+02 9.90302924e+00 9.72887564e+00 1.37343740e+02 -24.8509 -3.9517 0.0002 0.0004 0.0007 3.7024 26.0374 44.4739 56.3999 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 24.9583 44.4174 56.3387 75.0105 134.1162 141.7559 182.8948 212.1568 220.9367 226.8311 261.0429 271.5783 288.8695 319.6879 320.6378 333.1654 358.2538 397.6177 417.4731 456.8816 483.2241 490.0339 497.6986 523.4251 543.9779 604.5268 635.3273 706.0848 734.6495 754.5061 762.1143 767.1585 805.8368 823.7715 846.2762 850.0166 867.1870 927.9498 933.0600 950.2980 968.6681 980.0247 996.8552 1012.6689 1028.5021 1045.8426 1047.6919 1071.0365 1074.8856 1090.3118 1098.9437 1110.7840 1132.8244 1148.1408 1151.2199 1167.0859 1180.4496 1193.2915 1197.8371 1217.1049 1219.5887 1234.2190 1255.3467 1278.3791 1282.4685 1289.1177 1296.9305 1307.7185 1335.8737 1345.2007 1350.3000 1358.5447 1364.0939 1373.4012 1379.6667 1387.6824 1428.4239 1438.8059 1452.9101 1453.3210 1455.3367 1458.7297 1464.8820 1471.7004 1474.7001 1480.4698 1581.7805 1615.2928 2841.1842 2844.9410 2862.3462 2879.3037 2890.2587 2926.9313 3013.1364 3017.2273 3023.8712 3029.0371 3033.2808 3065.1398 3073.2536 3075.2682 3112.0197 3118.7706 3136.1695 3156.7674 3170.6942 3549.6466 3.1360 4.1162 3.8900 4.2771 3.8808 3.2042 3.7593 2.3556 1.4139 2.7314 3.1769 2.0036 1.9497 2.1413 2.6904 2.7947 2.7122 2.0226 3.2997 4.0444 3.0331 3.7644 4.7359 4.5114 4.4111 4.3973 2.4672 4.2006 4.9697 3.4357 1.3390 4.6014 3.1935 3.4317 3.3289 1.5423 1.5460 2.1399 2.8735 1.4100 3.5041 1.3161 2.7213 2.5280 2.2608 2.0688 1.7251 1.7404 1.8485 2.1871 1.8688 1.7897 1.9348 2.6900 3.3379 1.0904 1.8636 1.1259 1.1608 2.4235 1.7445 2.0437 1.4708 1.5133 1.5757 1.5418 1.3653 1.2891 1.2730 1.4677 1.3107 1.4061 1.2967 1.4057 1.6883 4.1418 1.1734 1.8939 1.0814 1.1950 1.1767 1.0732 1.1007 1.1638 2.0330 1.0538 6.8240 6.8018 1.0708 1.0640 1.0621 1.0696 1.0692 1.0834 1.0627 1.0727 1.0888 1.0900 1.0886 1.0896 1.0865 1.1009 1.1027 1.0882 1.0883 1.0941 1.0996 1.0657 0.0012 0.0048 0.0073 0.0142 0.0411 0.0379 0.0741 0.0625 0.0407 0.0828 0.1275 0.0871 0.0959 0.1289 0.1630 0.1828 0.2051 0.1884 0.3388 0.4974 0.4173 0.5326 0.6912 0.7282 0.7691 0.9468 0.5867 1.2339 1.5803 1.1524 0.4582 1.5956 1.2218 1.3720 1.4047 0.6566 0.6850 1.0857 1.4740 0.7502 1.9372 0.7448 1.5933 1.5274 1.4090 1.3332 1.1157 1.1763 1.2584 1.5319 1.3297 1.3011 1.4629 2.0893 2.6064 0.8750 1.5300 0.9446 0.9813 2.1152 1.5288 1.8343 1.3656 1.4571 1.5270 1.5096 1.3530 1.2989 1.3384 1.5648 1.4080 1.5290 1.4216 1.5622 1.8934 4.6991 1.4106 2.3100 1.3450 1.4871 1.4684 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