Gaussian 09 GINC-KIMIK2028 CBGUSER 000183546 EM64L-G09RevD.01 15-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 264.19079999999985 0 1 AuxInfo=1/0/N:20,18,19,21,7,8,5,6,17,16,14,15,4,12,11,9,13,10,3,1,2/E:(2,3)(5,6)(7,8)/CRV:9.3,10.3,11.3,12.3,14.3,15.3,16.3,17.3/rA:45OOOCCCCCC3CC3C3C3C3C3C3C3CCCCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1;s4;s4;s5;s6s7;s1;s2;s2;s11;s3s9;s9s11;s12s13;s10;s12s16;s10;s10;s15;s3;s4;s5;s5;s6;s6;s7;s7;s8;s8;s14;s16;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-21272.inp" -scrdir="/scratch/" chk=000183546.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 000183546 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 16 16 16 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 1 1 1 1 15.9949146 15.9949146 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 0 0 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 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 1 1 2 2 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 10 10 10 11 11 12 12 13 14 15 16 16 17 18 18 18 19 19 19 20 20 20 21 21 21 4 9 10 11 13 21 5 6 22 7 23 24 8 25 26 8 27 28 29 30 13 14 16 18 19 12 14 15 17 15 31 20 17 32 33 34 35 36 37 38 39 40 41 42 43 44 45 1.472 1.363 1.4937 1.3565 1.3911 1.4527 1.5358 1.5369 1.1057 1.5371 1.1017 1.1073 1.5375 1.1091 1.1025 1.5407 1.1044 1.1022 1.1046 1.102 1.4276 1.3924 1.4996 1.5274 1.5275 1.4126 1.4086 1.4161 1.4533 1.4006 1.0837 1.4913 1.3408 1.0865 1.0906 1.0977 1.0939 1.0977 1.0939 1.0978 1.0974 1.0976 1.1048 1.0993 1.0968 1.0913 1.0944 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 4 10 13 1 1 1 5 5 6 4 4 4 7 7 23 4 4 4 8 8 25 5 5 5 8 8 27 6 6 6 7 7 29 1 1 13 2 2 2 16 16 18 2 2 12 11 11 15 3 3 9 9 9 11 12 12 13 10 10 17 12 12 16 10 10 10 34 34 35 10 10 10 37 37 38 15 15 15 40 40 41 3 3 3 43 43 44 1 2 3 4 4 4 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 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 9 11 21 5 6 22 6 22 22 7 23 24 23 24 24 8 25 26 25 26 26 8 27 28 27 28 28 7 29 30 29 30 30 13 14 14 16 18 19 18 19 19 12 14 14 15 17 17 9 15 15 11 31 31 13 20 20 17 32 32 16 33 33 34 35 36 35 36 36 37 38 39 38 39 39 40 41 42 41 42 42 43 44 45 44 45 45 119.5527 121.1758 113.9626 110.1113 102.3796 108.084 108.3536 113.8704 113.4166 106.2186 112.1068 109.7282 111.7866 110.9449 106.1172 106.9415 109.926 110.738 111.4986 111.6537 106.129 106.6473 110.5095 111.4067 110.5433 111.4221 106.3707 106.8593 110.3634 111.4528 110.4143 111.3844 106.4156 114.4531 125.0929 120.4479 113.5164 102.7258 102.5302 112.0342 112.1219 113.2201 123.4647 113.8484 122.686 118.6645 117.6292 123.7063 121.2984 117.5367 120.9319 118.0264 123.0298 118.9424 119.2344 121.3759 119.3856 123.1121 114.5286 122.3591 121.0868 117.4967 121.4166 110.8929 111.7862 111.0149 108.1553 106.836 107.9602 111.7479 110.8566 111.0437 108.1255 107.9979 106.8775 111.7817 111.2752 111.2666 107.5372 108.1019 106.6452 109.7138 110.3042 102.027 111.4962 111.2493 111.6591 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 9 9 9 4 4 11 11 11 10 10 21 21 13 13 13 1 1 1 6 6 6 22 22 22 1 1 1 5 5 5 22 22 22 4 4 4 23 23 23 24 24 24 4 4 4 25 25 25 26 26 26 5 5 5 27 27 27 28 28 28 1 1 14 14 1 1 13 13 2 2 18 18 19 19 2 2 2 16 16 16 19 19 19 2 2 2 16 16 16 18 18 18 2 2 14 14 2 2 12 12 11 11 17 17 11 11 15 15 3 3 9 9 12 12 12 13 13 13 10 10 32 32 1 1 1 1 1 2 2 2 2 2 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 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 15 15 15 15 15 15 16 16 16 16 4 4 4 9 9 10 10 10 11 11 13 13 21 21 21 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 8 8 8 8 8 8 8 8 8 13 13 13 13 14 14 14 14 16 16 16 16 16 16 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 12 12 12 12 14 14 14 14 15 15 15 15 17 17 17 17 15 15 15 15 20 20 20 20 20 20 17 17 17 17 5 6 22 13 14 16 18 19 12 14 9 15 43 44 45 7 23 24 7 23 24 7 23 24 8 25 26 8 25 26 8 25 26 8 27 28 8 27 28 8 27 28 7 29 30 7 29 30 7 29 30 6 29 30 6 29 30 6 29 30 3 15 3 15 11 31 11 31 17 32 17 32 17 32 34 35 36 34 35 36 34 35 36 37 38 39 37 38 39 37 38 39 15 17 15 17 9 31 9 31 13 20 13 20 16 33 16 33 12 20 12 20 40 41 42 40 41 42 12 33 12 33 -78.438 166.4949 46.5154 -178.4776 2.4244 -1.4597 119.7195 -122.6191 1.2153 -179.1374 -66.2091 119.2868 63.9088 -59.2952 -178.0587 -124.4156 113.2162 -4.4281 -13.1911 -135.5593 106.7964 114.0154 -8.3529 -125.9972 115.9869 -5.2062 -122.1565 -0.3542 -121.5473 121.5024 -127.821 110.9859 -5.9645 21.643 -98.5494 143.4247 144.2141 24.0217 -94.0043 -97.5503 142.2573 24.2313 13.7766 -106.306 135.6769 133.9679 13.8853 -104.1317 -107.502 132.4154 14.3983 -22.0408 98.0092 -143.9842 98.1299 -141.8202 -23.8136 -143.8127 -23.7627 94.2439 6.7017 -178.9803 -174.1544 0.1637 179.6842 -0.7499 0.6366 -179.7975 0.9653 -179.202 -114.8381 64.9946 116.5788 -63.5886 47.5319 168.3121 -71.0719 169.7194 -69.5003 51.1156 -62.2785 58.5018 179.1178 -167.9501 -47.2588 71.392 69.9381 -169.3706 -50.7198 -58.0184 62.6728 -178.6764 179.6633 -0.3267 0.0465 -179.9435 179.6008 0.0167 -0.7487 179.6672 0.765 -179.9792 -179.2457 0.0101 -0.2075 179.812 179.8031 -0.1774 173.6485 -5.6223 -0.8768 179.8524 57.9855 178.2388 -62.9837 -122.7599 -2.5066 116.2709 -0.1783 179.8015 -179.9981 -0.0183 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 266 270 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 45 45 45 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= 15225 NPrTT= 76758 LenC2= 13324 LenP2D= 41832. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 258 RedAO= T EigKep= 1.74D-04 NBF= 258 NBsUse= 258 1.00D-06 EigRej= -1.00D+00 NBFU= 258 Using GEDIIS/GDIIS optimizer. local minimum Step number 24 out of a maximum of 266 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00051 0.00316 0.00368 0.00397 0.00410 0.00773 0.00994 0.01362 0.01542 0.01612 0.01697 0.01757 0.01846 0.01908 0.01926 0.01969 0.02007 0.02015 0.02068 0.02084 0.02233 0.02257 0.02831 0.04005 0.04256 0.04428 0.04518 0.04864 0.04978 0.05156 0.05258 0.05529 0.05631 0.05659 0.05670 0.05696 0.05858 0.06454 0.06595 0.06804 0.07044 0.07113 0.07202 0.07246 0.07352 0.07644 0.08527 0.08884 0.09759 0.10043 0.10635 0.11146 0.14078 0.14558 0.15433 0.15866 0.15958 0.15983 0.15991 0.15998 0.15999 0.16001 0.16003 0.16006 0.16023 0.16039 0.16054 0.16091 0.16521 0.17718 0.19730 0.20900 0.22206 0.23349 0.24150 0.24752 0.24948 0.24994 0.25036 0.25191 0.26073 0.26914 0.27635 0.28562 0.29305 0.29640 0.29949 0.30527 0.31025 0.31812 0.32717 0.32823 0.33034 0.33100 0.33162 0.33218 0.33238 0.33334 0.33445 0.33474 0.33519 0.33604 0.33754 0.33864 0.33932 0.33935 0.33945 0.33973 0.34302 0.34350 0.34379 0.34591 0.34620 0.34743 0.35204 0.35492 0.36899 0.38078 0.39066 0.40441 0.41460 0.43111 0.43842 0.46258 0.48037 0.48875 0.50491 0.55906 0.56208 RFO step: Lambda=-2.08706518D-09. 1 2 0.00060426 0.00000032 0.00000073 0.00000069 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 2.82008 2.64627 2.86130 2.65576 2.67566 2.78951 2.95082 2.91197 2.09116 2.95229 2.08871 2.08649 2.92421 2.08382 2.09327 2.93348 2.09142 2.08636 2.09092 2.08627 2.70663 2.67073 2.87704 2.92549 2.90445 2.68839 2.65953 2.70155 2.76915 2.67573 2.06353 2.86907 2.57815 2.07170 2.06956 2.08802 2.08909 2.08629 2.08832 2.08547 2.08423 2.09221 2.07867 2.08951 2.08554 2.09419 2.08129 2.06802 2.05022 2.02457 1.94405 1.83990 1.87888 1.84480 1.98146 1.97061 1.85323 1.94304 1.90607 1.95008 1.94496 1.86723 1.81660 1.93982 1.90018 1.99744 1.91884 1.88878 1.83120 1.92148 1.95880 1.91160 1.96720 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0.00004 0.00010 0.00007 -0.00020 -0.00021 -0.00001 0.00000 0.00000 0.00007 0.00004 -0.00009 -0.00010 -0.00006 -0.00007 -0.00007 0.00103 0.00111 0.00117 0.00099 0.00107 0.00112 0.00102 0.00110 0.00116 -0.00062 -0.00059 -0.00062 -0.00057 -0.00055 -0.00058 -0.00061 -0.00058 -0.00061 -0.00103 -0.00116 -0.00110 -0.00115 -0.00128 -0.00122 -0.00118 -0.00131 -0.00125 -0.00008 -0.00010 -0.00006 -0.00006 -0.00008 -0.00004 -0.00006 -0.00008 -0.00004 0.00069 0.00071 0.00068 0.00081 0.00083 0.00080 0.00072 0.00074 0.00071 0.00001 0.00002 0.00003 0.00004 -0.00003 -0.00005 -0.00004 -0.00006 -0.00004 -0.00004 -0.00007 -0.00006 -0.00005 -0.00005 -0.00001 -0.00002 -0.00002 0.00000 -0.00001 0.00000 -0.00001 -0.00002 -0.00002 -0.00003 -0.00003 -0.00003 -0.00002 -0.00003 -0.00002 -0.00001 -0.00002 -0.00001 -0.00001 -0.00008 0.00002 -0.00005 0.00004 0.00006 0.00001 0.00003 -0.00003 -0.00002 0.00005 0.00005 0.00003 0.00006 -0.00004 -0.00002 0.00001 0.00001 0.00000 0.00000 -0.00075 -0.00069 -0.00075 -0.00075 -0.00069 -0.00075 0.00003 0.00001 0.00003 0.00000 2.82013 2.64626 2.86126 2.65575 2.67567 2.78951 2.95074 2.91192 2.09116 2.95234 2.08872 2.08648 2.92421 2.08382 2.09328 2.93353 2.09140 2.08636 2.09091 2.08627 2.70663 2.67073 2.87706 2.92549 2.90444 2.68839 2.65953 2.70155 2.76915 2.67573 2.06353 2.86906 2.57815 2.07170 2.06956 2.08802 2.08909 2.08629 2.08832 2.08548 2.08423 2.09220 2.07867 2.08952 2.08554 2.09419 2.08129 2.06803 2.05023 2.02454 1.94403 1.83988 1.87888 1.84477 1.98149 1.97064 1.85326 1.94294 1.90614 1.95004 1.94502 1.86720 1.81657 1.93987 1.90017 1.99741 1.91886 1.88879 1.83130 1.92151 1.95877 1.91165 1.96711 1.87367 1.79613 1.91348 1.97336 1.92661 1.96989 1.88361 2.02377 2.16505 2.09398 1.92190 1.87440 1.81300 1.93632 1.96056 1.95181 2.12259 2.03321 2.12513 2.07683 2.04798 2.15636 2.11022 2.06725 2.10300 2.08133 2.13566 2.06619 2.08592 2.10773 2.08950 2.11549 2.04344 2.12364 2.11205 2.07315 2.09753 1.92409 1.92598 1.92800 1.89815 1.90043 1.88640 1.92350 1.92254 1.92805 1.89537 1.89869 1.89502 1.94527 1.91994 1.94212 1.89270 1.87213 1.88978 1.93323 1.93165 1.83656 1.91982 1.92414 1.91700 -1.34940 2.94120 0.83346 -3.05169 0.05997 -0.67501 1.43522 -2.77788 0.45613 -2.75622 -1.13878 2.08155 1.12277 -1.01138 -3.08124 -1.83816 2.31904 0.26114 0.15139 -1.97460 2.25068 2.32069 0.19470 -1.86320 1.52798 -0.63050 -2.70938 -0.53255 -2.69104 1.51327 -2.70863 1.41607 -0.66280 0.28533 -1.77012 2.42718 2.40678 0.35133 -1.73456 -1.78856 2.43917 0.35329 0.70878 -1.34139 2.83925 2.82943 0.77926 -1.32328 -1.32404 2.90897 0.80643 -0.61037 1.43049 -2.74319 1.45177 -2.79055 -0.68104 -2.74682 -0.70595 1.40355 0.04330 3.10455 -3.06966 -0.00842 -3.09158 0.04738 0.01895 -3.12528 0.49928 -2.67941 -1.57340 1.53109 2.51081 -0.66788 1.02019 3.11724 -1.08100 3.12131 -1.06483 1.02012 -0.95804 1.13901 -3.05923 -3.08979 -0.99877 1.09472 1.11682 -3.07534 -0.98186 -1.07373 1.01730 3.11078 3.08050 0.00473 0.01340 -3.06237 -3.09243 0.05170 -0.02171 3.12242 -0.00240 3.13077 3.06903 -0.08099 -0.20038 2.90896 3.01030 -0.16354 3.06328 -0.06998 0.00008 -3.13318 1.09490 -3.08830 -0.99402 -2.05513 0.04486 2.13914 -0.08064 3.09365 3.09976 -0.00913 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000007 0.000002 0.004500 0.000604 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.157806e-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 R47 1 1 2 2 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 10 10 10 11 11 12 12 13 14 15 16 16 17 18 18 18 19 19 19 20 20 20 21 21 21 4 9 10 11 13 21 5 6 22 7 23 24 8 25 26 8 27 28 29 30 13 14 16 18 19 12 14 15 17 15 31 20 17 32 33 34 35 36 37 38 39 40 41 42 43 44 45 1.4923 1.4003 1.5141 1.4054 1.4159 1.4761 1.5615 1.5409 1.1066 1.5623 1.1053 1.1041 1.5474 1.1027 1.1077 1.5523 1.1067 1.1041 1.1065 1.104 1.4323 1.4133 1.5225 1.5481 1.537 1.4226 1.4074 1.4296 1.4654 1.4159 1.092 1.5182 1.3643 1.0963 1.0952 1.1049 1.1055 1.104 1.1051 1.1036 1.1029 1.1072 1.1 1.1057 1.1036 1.1082 1.1014 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 4 10 13 1 1 1 5 5 6 4 4 4 7 7 23 4 4 4 8 8 25 5 5 5 8 8 27 6 6 6 7 7 29 1 1 13 2 2 2 16 16 18 2 2 12 11 11 15 3 3 9 9 9 11 12 12 13 10 10 17 12 12 16 10 10 10 34 34 35 10 10 10 37 37 38 15 15 15 40 40 41 3 3 3 43 43 44 1 2 3 4 4 4 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 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 9 11 21 5 6 22 6 22 22 7 23 24 23 24 24 8 25 26 25 26 26 8 27 28 27 28 28 7 29 30 29 30 30 13 14 14 16 18 19 18 19 19 12 14 14 15 17 17 9 15 15 11 31 31 13 20 20 17 32 32 16 33 33 34 35 36 35 36 36 37 38 39 38 39 39 40 41 42 41 42 42 43 44 45 44 45 45 118.4889 117.4692 115.9991 111.3856 105.4183 107.6519 105.6995 113.529 112.9074 106.1822 111.328 109.2096 111.7312 111.438 106.9844 104.0833 111.1437 108.8726 114.4449 109.9417 108.2193 104.9198 110.0924 112.2312 109.5268 112.7124 107.3563 102.9062 109.635 113.0666 110.387 112.8674 107.9236 115.9538 124.0469 119.9773 110.1167 107.3939 103.8776 110.9431 112.3324 111.8309 121.616 116.4946 121.7609 118.9936 117.3406 123.5498 120.9085 118.4441 120.4918 119.251 122.3638 118.385 119.515 120.7642 119.7191 121.2087 117.0802 121.6758 121.0118 118.7821 120.1802 110.2418 110.3515 110.4657 108.7562 108.8866 108.0826 110.2089 110.1534 110.4689 108.5965 108.7867 108.5766 111.4546 110.0039 111.2759 108.4414 107.2653 108.2791 110.7662 110.6758 105.2271 109.9975 110.2456 109.8357 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 9 9 9 4 4 11 11 11 10 10 21 21 13 13 13 1 1 1 6 6 6 22 22 22 1 1 1 5 5 5 22 22 22 4 4 4 23 23 23 24 24 24 4 4 4 25 25 25 26 26 26 5 5 5 27 27 27 28 28 28 1 1 14 14 1 1 13 13 2 2 18 18 19 19 2 2 2 16 16 16 19 19 19 2 2 2 16 16 16 18 18 18 2 2 14 14 2 2 12 12 11 11 17 17 11 11 15 15 3 3 9 9 12 12 12 13 13 13 10 10 32 1 1 1 1 1 2 2 2 2 2 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 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 15 15 15 15 15 15 16 16 16 4 4 4 9 9 10 10 10 11 11 13 13 21 21 21 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 8 8 8 8 8 8 8 8 8 13 13 13 13 14 14 14 14 16 16 16 16 16 16 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 12 12 12 12 14 14 14 14 15 15 15 15 17 17 17 17 15 15 15 15 20 20 20 20 20 20 17 17 17 5 6 22 13 14 16 18 19 12 14 9 15 43 44 45 7 23 24 7 23 24 7 23 24 8 25 26 8 25 26 8 25 26 8 27 28 8 27 28 8 27 28 7 29 30 7 29 30 7 29 30 6 29 30 6 29 30 6 29 30 3 15 3 15 11 31 11 31 17 32 17 32 17 32 34 35 36 34 35 36 34 35 36 37 38 39 37 38 39 37 38 39 15 17 15 17 9 31 9 31 13 20 13 20 16 33 16 33 12 20 12 20 40 41 42 40 41 42 12 33 12 -77.3172 168.5125 47.7496 -174.8379 3.4481 -38.675 82.232 -159.1609 26.1304 -157.9223 -65.2423 119.2696 64.3333 -57.944 -176.5382 -105.3778 132.8075 14.8953 8.6173 -113.1974 128.8904 132.907 11.0922 -106.82 87.5823 -36.0913 -155.2003 -30.4801 -154.1536 86.7374 -155.158 81.1685 -37.9405 16.4074 -101.3541 139.13 137.9645 20.203 -99.313 -102.4093 139.8292 20.3132 40.6146 -76.8503 162.6806 162.1176 44.6526 -75.8164 -75.8587 166.6764 46.2074 -35.0115 81.9205 -157.212 83.134 -159.934 -39.0665 -157.4224 -40.4904 80.3772 2.4802 177.8761 -175.8802 -0.4844 -177.1328 2.7172 1.088 -179.062 28.6094 -153.5166 -90.1456 87.7285 143.8618 -38.2641 58.4529 178.6057 -61.936 178.8376 -61.0096 58.4486 -54.8911 65.2617 -175.2801 -177.0305 -57.2234 62.7244 63.9904 -176.2026 -56.2548 -61.5193 58.2878 178.2355 176.5002 0.2757 0.7665 -175.458 -177.1854 2.9586 -1.2445 178.8995 -0.1361 179.3813 175.8394 -4.6433 -11.4827 166.6679 172.4801 -9.3694 175.5125 -4.0099 0.0049 -179.5175 62.7765 -176.9069 -56.9098 -117.7071 2.6095 122.6066 -4.6224 177.2527 177.6019 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 264.19079999999985 AuxInfo=1/0/N:20,18,19,21,7,8,5,6,17,16,14,15,4,12,11,9,13,10,3,1,2/E:(2,3)(5,6)(7,8)/CRV:9.3,10.3,11.3,12.3,14.3,15.3,16.3,17.3/rA:45OOOCCCCCC3CC3C3C3C3C3C3C3CCCCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1;s4;s4;s5;s6s7;s1;s2;s2;s11;s3s9;s9s11;s12s13;s10;s12s16;s10;s10;s15;s3;s4;s5;s5;s6;s6;s7;s7;s8;s8;s14;s16;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.761185 0.000000 2.718732 5.518229 0.000000 1.472020 5.056633 4.185985 0.000000 2.465770 5.172029 4.997167 1.535756 0.000000 2.344950 6.557810 4.687352 1.536860 2.491359 0.000000 3.535848 6.685311 6.013104 2.457638 1.537128 2.472155 0.000000 3.372753 7.398205 5.661560 2.470373 2.468497 1.537454 1.540712 0.000000 1.362967 3.594254 2.457011 2.450234 3.152998 3.638649 4.515384 4.638359 0.000000 6.135905 1.493712 6.476188 6.534542 6.628505 8.025635 8.142351 8.876672 4.881349 0.000000 3.690070 1.356468 4.164790 4.299285 4.600534 5.734705 6.133580 6.653297 2.401293 2.483735 0.000000 4.183523 2.438980 3.682453 5.149468 5.552586 6.445445 7.050290 7.411357 2.826070 2.910468 1.412592 0.000000 2.346647 4.131524 1.391145 3.719935 4.409969 4.649389 5.680703 5.646775 1.427634 5.121617 2.777794 2.429838 0.000000 2.445093 2.317197 3.721429 2.893389 3.288985 4.349827 4.802482 5.265324 1.392382 3.724488 1.408642 2.475651 2.447760 0.000000 3.649225 3.701518 2.387129 4.906600 5.463713 5.976114 6.844379 6.963894 2.460742 4.325375 2.433062 1.416089 1.400559 2.853146 0.000000 6.402614 2.503485 6.095063 7.101848 7.308039 8.524821 8.843746 9.439425 5.052028 1.499579 2.802662 2.433607 4.862621 4.210066 3.742386 0.000000 5.636067 2.838865 4.914518 6.559002 6.885549 7.884560 8.402164 8.839136 4.276775 2.498676 2.451892 1.453348 3.789311 3.771440 2.530163 1.340839 0.000000 6.846018 2.359928 7.331525 7.096375 7.363882 8.531526 8.835943 9.501811 5.671931 1.527392 3.419645 3.941953 6.013592 4.474534 5.295474 2.510026 3.531314 0.000000 6.877466 2.356764 7.416128 7.135182 6.900525 8.668778 8.349217 9.300641 5.705489 1.527469 3.438484 3.963989 6.050127 4.495774 5.322851 2.511384 3.544920 2.550639 0.000000 4.840410 4.972041 2.779045 6.208658 6.788543 7.115855 8.090485 8.089594 3.819132 5.292822 3.814654 2.535449 2.497091 4.344121 1.491341 4.340321 2.999760 6.249971 6.277208 0.000000 2.874314 6.319857 1.452660 4.217212 4.734365 4.494438 5.502628 5.117515 3.058966 7.358658 5.003764 4.661220 2.384745 4.372820 3.439046 7.053723 5.907028 8.353150 8.085975 3.771243 0.000000 2.097555 4.607669 4.643357 1.105656 2.226048 2.221489 3.199312 3.301447 2.642511 6.079248 4.031028 5.034016 3.990428 2.682597 5.011441 6.774678 6.370418 6.430525 6.769421 6.387612 4.969614 0.000000 3.177947 4.669298 5.672513 2.201318 1.101712 3.349850 2.198545 3.372731 3.515937 6.101262 4.382317 5.525277 4.857714 3.189710 5.715131 6.967294 6.745307 6.768438 6.241325 7.125621 5.572527 2.402374 0.000000 2.441248 5.048006 4.536399 2.175490 1.107310 3.133937 2.192209 3.047471 2.920987 6.425466 4.355598 5.129033 3.961635 3.192157 4.953252 6.948670 6.436994 7.361267 6.624782 6.190885 4.112559 2.983754 1.765566 0.000000 2.267880 6.890986 4.034193 2.180334 3.248810 1.109096 3.326776 2.200836 3.597461 8.304465 5.898868 6.379833 4.302255 4.598729 5.685856 8.617613 7.827957 8.859321 9.052265 6.654312 3.792751 2.901183 4.200011 3.603439 0.000000 3.120700 6.943554 5.401342 2.185738 3.251252 1.102518 3.138536 2.197784 4.293891 8.404542 6.223020 7.004393 5.338571 4.858055 6.615837 8.982480 8.412178 8.724694 9.120034 7.774735 5.391549 2.369108 3.891975 4.066323 1.767775 0.000000 4.336108 6.993286 6.942071 3.038841 2.184465 3.049801 1.104361 2.188052 5.239000 8.445240 6.624550 7.680187 6.510449 5.308843 7.620778 9.298262 8.988495 9.009405 8.589273 8.938384 6.539989 3.469879 2.371941 3.035284 4.056309 3.383337 0.000000 4.182553 7.210193 6.407390 3.356692 2.194194 3.370915 1.102244 2.197556 5.089527 8.613735 6.653193 7.492720 6.128904 5.407417 7.250670 9.265283 8.806737 9.440080 8.677687 8.421748 5.688374 4.186841 2.785848 2.374975 4.045508 4.137071 1.766560 0.000000 3.606980 7.906928 5.481597 3.115109 3.043841 2.183062 2.186579 1.104584 4.887968 9.350067 7.040639 7.632220 5.676898 5.708343 7.020270 9.775363 9.063430 10.095719 9.762796 8.003111 4.689050 4.097412 4.064562 3.262299 2.341655 2.996077 3.029288 2.366951 0.000000 4.351291 8.270541 6.635314 3.327922 3.368190 2.194890 2.196913 1.102020 5.626271 9.761064 7.595341 8.407880 6.659813 6.191473 7.984957 10.392931 9.833476 10.288471 10.183359 9.114952 6.115228 3.956883 4.110160 4.066465 2.853408 2.361347 2.368539 2.785903 1.767078 0.000000 2.774394 2.498678 4.630391 2.632457 2.841042 4.149123 4.316858 4.955710 2.181306 3.992258 2.153177 3.440325 3.449928 1.083702 3.936031 4.799911 4.605020 4.564404 4.577842 5.427251 5.144585 2.203442 2.455022 3.033396 4.649776 4.542611 4.628271 4.999513 5.569692 5.785621 0.000000 7.480914 3.470661 7.035087 8.186608 8.367682 9.610358 9.901248 10.521460 6.126357 2.186745 3.887752 3.437939 5.859510 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4.302935 2.854250 2.410807 4.296747 3.858658 1.781236 0.000000 2.891761 7.395367 4.640501 2.806166 2.896586 2.183912 2.197882 1.106465 4.158626 8.816395 6.397763 6.903336 4.872823 5.097305 6.234704 9.137466 8.329841 9.242529 9.716515 7.224950 3.859577 3.879507 3.938106 3.153013 2.499718 3.091696 3.085697 2.468819 0.000000 4.117431 8.417469 6.215287 3.421993 3.439005 2.225319 2.227222 1.104007 5.461854 9.870863 7.578656 8.279568 6.376531 6.192494 7.742913 10.397190 9.719269 10.159244 10.681563 8.824863 5.574556 4.283078 4.182872 4.120662 2.734106 2.492229 2.450227 2.742686 1.787444 0.000000 2.792418 2.571282 4.671535 2.616396 2.762555 4.143830 4.319779 4.871287 2.200454 4.022031 2.152730 3.444858 3.470057 1.091973 3.948223 4.834474 4.618276 4.422751 4.824041 5.466468 5.216985 2.230869 2.622475 2.632999 4.658018 4.532087 4.821640 4.891678 5.075950 5.906143 0.000000 7.572795 3.452797 7.125627 8.233842 8.417300 9.701898 9.917881 10.380534 6.185962 2.244862 3.923348 3.471603 5.920338 5.329068 4.696660 1.096296 2.152667 3.092155 2.753856 5.050097 8.115704 7.855789 8.326606 7.785363 9.857593 10.247517 10.571459 10.173004 10.197696 11.476741 5.892196 0.000000 6.328256 3.913474 5.137257 7.362977 7.719173 8.683499 9.077594 9.261664 4.959304 3.516347 3.446814 2.211802 4.195565 4.659581 2.797830 2.136108 1.095161 4.279794 4.617420 2.681582 6.108428 7.230252 7.959490 6.994260 8.655998 9.431193 9.917520 9.275435 8.855638 10.346438 5.575701 2.490593 0.000000 6.546623 2.697007 7.340256 6.566935 6.968946 7.929474 8.506086 8.980388 5.525204 2.191151 3.577228 4.314531 6.039031 4.329187 5.532851 3.488201 4.299415 1.104931 2.769240 6.608360 8.441265 5.733889 6.539322 6.862836 8.182645 8.064802 8.817511 9.121780 9.214771 9.955352 4.272086 4.058841 5.293061 0.000000 7.513737 3.441744 7.683361 7.827793 8.287288 9.205855 9.841800 10.229650 6.313208 2.192978 4.166515 4.342250 6.441493 5.274533 5.577386 2.793181 3.775793 1.105501 2.853569 6.295839 8.889999 7.093783 7.993615 8.022227 9.335716 9.473698 10.278586 10.383231 10.312178 11.249374 5.525042 2.970270 4.534291 1.796812 0.000000 5.883900 2.729094 6.073706 6.281312 6.938652 7.595988 8.458479 8.679504 4.734345 2.193322 2.933805 3.154114 4.879102 3.856472 4.201867 2.773895 3.150550 1.104016 3.510736 5.084574 7.325214 5.564666 6.789419 6.735200 7.638297 7.915746 8.953192 9.063774 8.734623 9.687379 4.234080 3.488005 4.027082 1.797069 1.788472 0.000000 8.253173 3.389379 8.642672 8.459104 8.426758 9.973081 9.959585 10.692943 7.017230 2.181045 4.597432 4.954904 7.271974 5.773444 6.377559 2.830890 4.173397 2.818046 1.105091 7.171192 9.562482 7.893242 7.995895 7.968024 10.343105 10.278769 10.370299 10.277280 10.764927 11.744002 5.859631 2.632711 4.907128 3.121434 2.669964 3.841640 0.000000 7.295169 2.604837 8.234390 7.233087 7.081961 8.727707 8.589004 9.431622 6.230182 2.179208 4.004729 4.853299 6.821436 4.853304 6.246609 3.492368 4.593470 2.790657 1.103585 7.351981 9.048292 6.624236 6.507101 6.749813 9.222603 8.922168 8.880099 8.954526 9.639545 10.437921 4.641931 3.816608 5.554918 2.547989 3.209294 3.781341 1.793591 0.000000 7.341834 2.657304 7.874667 7.541285 7.258666 9.081366 8.730346 9.585748 6.148763 2.182729 3.847279 4.349403 6.489172 4.909214 5.725621 2.773096 3.816620 3.513273 1.102927 6.650291 8.571374 7.159454 6.862537 6.667959 9.555135 9.467840 9.186989 8.908176 9.608825 10.643726 4.964781 2.930742 4.600431 3.781933 3.858419 4.351050 1.795192 1.791610 0.000000 5.617328 5.273494 3.606320 6.953553 7.395511 8.012799 8.482608 8.385469 4.505459 5.451958 4.241404 2.908402 3.262458 4.895160 2.181857 4.344830 3.011250 6.156981 6.644979 1.107151 4.343148 7.133625 7.953022 6.617512 7.820588 8.942783 9.472741 8.575462 7.737889 9.403186 5.961921 4.873854 2.407821 7.050969 6.619374 5.630796 7.134860 7.453307 6.500331 0.000000 4.856110 5.893727 2.321253 6.307738 7.041807 7.109798 7.980053 7.570713 4.034575 6.290316 4.615070 3.465240 2.604378 4.855079 2.158155 5.450492 4.099991 6.695577 7.655308 1.099986 3.255921 6.543238 7.747118 6.439121 6.707908 8.064939 8.982537 8.188124 6.877705 8.506700 5.932806 6.148798 3.771701 7.475484 7.263434 5.933089 8.228344 8.313758 7.659090 1.790601 0.000000 5.630509 5.249158 3.612686 6.930773 7.692088 7.936531 8.862719 8.611399 4.519056 5.239180 4.206561 2.866163 3.288023 4.888247 2.178529 4.239989 2.989972 5.491068 6.641574 1.105719 4.805796 6.896831 8.194898 7.118286 7.597345 8.766396 9.779846 9.166465 8.079655 9.606793 5.957373 4.802949 2.549374 6.403955 5.865741 4.739804 7.033716 7.391109 6.791167 1.781874 1.787609 0.000000 2.330696 6.444149 2.133585 3.535595 4.051908 3.766267 4.331398 3.653531 2.912146 7.633826 5.155956 5.109818 2.781627 4.239235 4.064061 7.531070 6.455307 8.135031 8.761439 4.718260 1.103620 4.392255 5.097599 3.682585 3.537439 4.872048 5.389619 4.465090 2.758844 4.483401 4.810135 8.526290 6.732594 8.428917 9.092709 7.496376 9.700842 8.987500 8.641163 5.212408 4.225314 5.631276 0.000000 3.590787 6.394251 2.135950 4.927299 5.214103 5.466115 5.684569 5.299827 3.475845 7.392520 5.102180 4.656646 2.735788 4.623980 3.502075 6.958116 5.755275 8.104038 8.497506 3.738880 1.108200 5.667032 6.159716 4.515585 5.293385 6.560976 6.783289 5.600105 4.379855 6.159892 5.420238 7.828790 5.782162 8.599847 8.954753 7.520989 9.356006 8.926980 8.245176 3.921972 3.232207 4.787370 1.811791 0.000000 3.826147 7.476069 2.060589 5.165260 5.840119 5.279678 6.102687 5.260920 4.099664 8.446155 6.097255 5.642712 3.337986 5.467650 4.314267 8.060385 6.816716 8.884957 9.698574 4.372106 1.101372 5.888029 6.864644 5.438900 4.768141 6.355877 7.145467 6.199315 4.309838 5.938821 6.234021 8.963529 6.828178 9.343278 9.725442 8.129411 10.532279 10.075651 9.600798 4.857057 3.527451 5.213099 1.808930 1.808160 0.000000 0.4784507 0.1853876 0.1436164 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= 252 253 253 253 253 MxSgAt= 45 MxSgA2= 45. 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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= 15225 NPrTT= 76758 LenC2= 13336 LenP2D= 41751. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 258 RedAO= T EigKep= 1.82D-04 NBF= 258 NBsUse= 258 1.00D-06 EigRej= -1.00D+00 NBFU= 258 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= 253 253 253 253 253 MxSgAt= 45 MxSgA2= 45. 1 Closed 1 0 1 -924.306356836839 -924.441011124267 -0.134654287428 -924.694305474605 -0.253294350338 -924.699297841830 -0.004992367225 -924.719171745712 -0.019873903882 -924.720378185316 -0.001206439603 -924.720441710603 -0.000063525287 -924.720456128617 -0.000014418014 -924.720798346562 -0.000342217945 -924.720797531849 0.000000814714 -924.720798982781 -0.000001450932 -924.720799035729 -0.000000052949 -924.720799057470 -0.000000021741 -924.720799058389 -0.000000000919 -924.720799058525 -0.000000000136 -924.720799058547 -0.000000000022 -924.720799059 16 9.211406928562e+02 -5.611556864453e+03 2.037816993218e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=567072454. IVT= 221428 IEndB= 221428 NGot= 939524096 MDV= 381138503 LenX= 381138503 LenY= 381071498 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= 33411 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.06066017e-01 -7.03075007e-01 -5.19799576e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 8 8 8 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 1 1 1 1 -0.011728575 0.003376275 0.006513751 0.008202584 -0.014932733 -0.000212159 -0.001687945 0.003832619 0.007301830 0.000450287 0.012065715 0.003632608 0.004766216 -0.006479799 -0.006594214 -0.006294200 -0.001853621 0.010138751 -0.004731573 -0.008459190 -0.005720365 -0.011471994 0.002760180 -0.002435612 0.009335978 0.012300650 -0.005647021 -0.004559977 -0.012073111 0.001257802 -0.018829799 0.008901595 0.001885807 -0.001271983 -0.002825207 0.000166941 0.009494743 -0.006048454 0.003959226 0.006907023 0.002553850 -0.000460223 -0.002097810 -0.005092961 0.000562690 0.013546592 -0.009241676 -0.000820301 -0.009925533 0.016519151 -0.000670614 0.005700565 -0.002960073 0.007046106 0.004634111 -0.004296674 -0.007007740 -0.001681147 0.015264818 0.000132044 -0.008869410 0.006874631 0.008195824 -0.000959630 -0.001388004 0.000465054 0.001016306 -0.001883822 -0.000479937 -0.000510876 0.001269844 0.002937086 0.003373587 -0.004279968 -0.000119530 -0.000422369 -0.002189003 0.000987686 0.000097991 -0.001034573 0.001516106 -0.000587594 -0.000975797 -0.001726505 0.000556698 0.000733011 -0.000787308 -0.002122195 -0.000629982 -0.000359835 -0.000787732 -0.005182856 -0.000366221 0.006646701 0.001998973 -0.000791692 0.003268777 0.001671858 -0.000422489 -0.002129596 -0.004326431 -0.002456791 0.008077663 -0.000574413 -0.000793458 -0.000913713 0.004120768 0.001949469 0.008059698 -0.000622829 -0.000623330 -0.001591540 -0.003731494 0.003468733 -0.001377568 0.003768574 -0.002554539 0.004558116 0.000660274 -0.004046687 0.001114280 -0.003389370 0.000420106 0.004449709 0.001729423 0.002512992 -0.004249091 -0.001064937 -0.003408137 0.001817530 0.001403706 -0.010670597 -0.007273305 0.003731060 -0.005875307 0.018829799 0.005659364 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -924.739234064403 -924.739255410319 -0.000021345916 -924.739587987678 -0.000332577359 -924.739588115820 -0.000000128142 -924.739588561020 -0.000000445200 -924.739588639502 -0.000000078482 -924.739588668443 -0.000000028941 -924.739588669088 -0.000000000645 -924.739588669173 -0.000000000085 -924.739588669220 -0.000000000047 -924.739588669 10 9.200834390068e+02 -5.584102859691e+03 2.024727372127e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=567072454. IVT= 221428 IEndB= 221428 NGot= 939524096 MDV= 381138503 LenX= 381138503 LenY= 381071498 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= 33411 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.784182 -18.775124 -18.763690 -9.967105 -9.958809 -9.956089 -9.952435 -9.941325 -9.926930 -9.909520 -9.901910 -9.900319 -9.897353 -9.896385 -9.894626 -9.894310 -9.894081 -9.892132 -9.884647 -9.883045 -9.879396 -0.963038 -0.950461 -0.933276 -0.773830 -0.757695 -0.740706 -0.700509 -0.688016 -0.654825 -0.644610 -0.635719 -0.621701 -0.616001 -0.600629 -0.558896 -0.541634 -0.533904 -0.515159 -0.499690 -0.477489 -0.464729 -0.454470 -0.440613 -0.435434 -0.417918 -0.407660 -0.403300 -0.394429 -0.389352 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3.034100 3.062252 2.775031 2.928259 2.935382 2.958778 2.967817 5.404690 5.415482 5.499316 57.408322 57.417639 57.406547 57.392469 57.406507 57.407113 57.407623 57.410763 57.412507 57.392356 57.386642 57.392815 57.376343 57.370559 57.401317 57.396973 57.402755 57.388437 105.842754 105.840659 105.839118 9.200834390068D+02 PT10679.600S 2017-10-15T09:47:53.000+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 39 40 41 42 43 44 45 O O O 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 H H H H -0.277501 -0.286578 -0.274306 -0.014850 -0.446165 -0.505115 -0.460322 -0.448255 0.334651 0.234934 0.109323 0.285575 -0.139257 -0.597342 0.276273 -0.248142 -0.336897 -0.716526 -0.717528 -0.858528 -0.535280 0.245697 0.227377 0.239266 0.252817 0.216943 0.221136 0.222201 0.221095 0.226304 0.274890 0.237843 0.253004 0.238740 0.206731 0.238788 0.206515 0.238970 0.237525 0.223187 0.274302 0.232225 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237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -18.78418 -18.77512 -18.76369 -9.96710 -9.95881 -9.95609 -9.95244 -9.94132 -9.92693 -9.90952 -9.90191 -9.90032 -9.89735 -9.89639 -9.89463 -9.89431 -9.89408 -9.89213 -9.88465 -9.88304 -9.87940 -0.96304 -0.95046 -0.93328 -0.77383 -0.75770 -0.74071 -0.70051 -0.68802 -0.65483 -0.64461 -0.63572 -0.62170 -0.61600 -0.60063 -0.55890 -0.54163 -0.53390 -0.51516 -0.49969 -0.47749 -0.46473 -0.45447 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0.25995 0.50887 0.25268 0.50868 0.27130 0.50688 0.21739 0.50838 0.26019 0.51046 0.23946 0.51298 0.27943 0.51465 0.25903 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 O O O 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 H H H H -0.280397 -0.294054 -0.285645 -0.039420 -0.440193 -0.469762 -0.440247 -0.434834 0.295007 0.242396 0.114106 0.273708 -0.099380 -0.557522 0.240237 -0.241546 -0.320386 -0.700202 -0.720479 -0.843597 -0.524505 0.239953 0.217596 0.247150 0.249503 0.197508 0.212338 0.217110 0.212270 0.229015 0.272661 0.226485 0.242219 0.226428 0.213160 0.241575 0.201271 0.230868 0.238445 0.220024 0.275729 0.231430 0.250075 0.207592 0.226313 0.00000 -1.29399666e-01 -5.49882624e-01 -3.12922228e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.3289 -1.3977 -0.7954 1.6414 -105.9745 -120.9147 -128.5670 3.1817 1.6582 -7.1827 12.5109 -2.4293 -10.0816 3.1817 1.6582 -7.1827 33.7281 -0.7238 -6.2154 -4.0932 -15.7327 -5.6863 -3.3422 -4.9714 -11.3416 6.8922 -6737.3043 -2580.9382 -538.7943 -37.7902 69.3694 -1.9408 -59.8029 127.5047 -13.2417 -1531.7603 -1294.6703 -537.6916 -39.3676 46.9626 8.4532 0 -924.7395887 6.715E-9 3.997E-6 9.3015487,-1.8061526,-7.4953961,2.3655389,1.2328471,-5.3401936 C01 [X(C18H24O3)] -0.1293997 -0.5498826 -0.3129222 @ 0.000009140 0.000007729 -0.000001138 0.000007709 -0.000003397 -0.000002165 0.000000287 0.000002828 0.000000130 -0.000006908 -0.000004611 -0.000004007 -0.000002676 -0.000000211 0.000012880 0.000002780 0.000002639 0.000001176 0.000006313 -0.000000062 0.000010350 -0.000003123 0.000002861 0.000004425 -0.000010562 0.000000558 0.000000655 -0.000007888 -0.000007719 0.000005957 -0.000005262 0.000003173 0.000004242 0.000000776 -0.000001186 -0.000011030 0.000008061 -0.000002296 0.000000462 0.000004328 0.000000359 -0.000000011 0.000000462 0.000002213 -0.000002367 0.000003769 0.000003946 -0.000003154 -0.000001706 -0.000002302 -0.000002105 -0.000000507 0.000003436 -0.000001244 -0.000001676 -0.000001053 0.000001785 -0.000002853 -0.000002271 -0.000016326 -0.000001899 -0.000000546 -0.000008072 0.000001331 0.000003926 0.000003672 0.000001789 -0.000001307 0.000003525 0.000000990 -0.000002418 0.000002344 0.000000110 0.000002709 0.000001477 -0.000001597 0.000002862 0.000004229 -0.000003446 0.000000872 0.000002095 -0.000002110 -0.000002793 0.000003062 0.000000088 -0.000000689 0.000000961 -0.000000931 0.000002233 0.000004291 -0.000000085 -0.000000222 0.000003951 -0.000000382 -0.000002014 -0.000002665 0.000000908 -0.000001760 -0.000005388 0.000000514 0.000001405 0.000003734 0.000000146 0.000001694 -0.000000149 0.000000906 0.000002188 0.000000072 -0.000001067 -0.000001589 0.000002644 -0.000000576 -0.000002567 0.000004339 -0.000001252 -0.000004180 0.000002347 0.000005173 -0.000004149 -0.000003247 0.000001042 0.000000624 -0.000007802 -0.000001288 0.000003293 -0.000001606 0.000000019 -0.000000428 -0.000002576 0.000000757 -0.000001583 -0.000004470 0.000000396 -0.000000187 -0.000005282 264.19079999999985 AuxInfo=1/0/N:20,18,19,21,7,8,5,6,17,16,14,15,4,12,11,9,13,10,3,1,2/E:(2,3)(5,6)(7,8)/CRV:9.3,10.3,11.3,12.3,14.3,15.3,16.3,17.3/rA:45OOOCCCCCC3CC3C3C3C3C3C3C3CCCCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1;s4;s4;s5;s6s7;s1;s2;s2;s11;s3s9;s9s11;s12s13;s10;s12s16;s10;s10;s15;s3;s4;s5;s5;s6;s6;s7;s7;s8;s8;s14;s16;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2028 CBGUSER 000183546 EM64L-G09RevD.01 15-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 129 C1[X(C18H24O3)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 264.19079999999985 0 1 AuxInfo=1/0/N:20,18,19,21,7,8,5,6,17,16,14,15,4,12,11,9,13,10,3,1,2/E:(2,3)(5,6)(7,8)/CRV:9.3,10.3,11.3,12.3,14.3,15.3,16.3,17.3/rA:45OOOCCCCCC3CC3C3C3C3C3C3C3CCCCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1;s4;s4;s5;s6s7;s1;s2;s2;s11;s3s9;s9s11;s12s13;s10;s12s16;s10;s10;s15;s3;s4;s5;s5;s6;s6;s7;s7;s8;s8;s14;s16;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-22509.inp" -scrdir="/scratch/" chk=000183546-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 000183546 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 16 16 16 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 1 1 1 1 15.9949146 15.9949146 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 0 0 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 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000103 0.000025 0.039875 0.008150 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.517053e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1714.5524462550 258 600 258 78 78 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 45 45 45 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 264.19079999999985 AuxInfo=1/0/N:20,18,19,21,7,8,5,6,17,16,14,15,4,12,11,9,13,10,3,1,2/E:(2,3)(5,6)(7,8)/CRV:9.3,10.3,11.3,12.3,14.3,15.3,16.3,17.3/rA:45OOOCCCCCC3CC3C3C3C3C3C3C3CCCCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1;s4;s4;s5;s6s7;s1;s2;s2;s11;s3s9;s9s11;s12s13;s10;s12s16;s10;s10;s15;s3;s4;s5;s5;s6;s6;s7;s7;s8;s8;s14;s16;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.876288 0.000000 2.773314 5.634412 0.000000 1.492322 5.125112 4.260544 0.000000 2.522849 5.195992 5.124083 1.561507 0.000000 2.413357 6.648848 4.862398 1.540947 2.472857 0.000000 3.427079 6.746248 5.889019 2.497758 1.562286 2.424319 0.000000 3.081539 7.350980 5.310569 2.435056 2.469673 1.547428 1.552331 0.000000 1.400346 3.691293 2.477825 2.486278 3.208453 3.729545 4.440132 4.391429 0.000000 6.179693 1.514133 6.514304 6.528264 6.699410 8.024484 8.252440 8.803824 4.908815 0.000000 3.744747 1.405365 4.230270 4.312171 4.613410 5.787667 6.116331 6.491288 2.433488 2.496144 0.000000 4.244161 2.468830 3.741092 5.178425 5.608953 6.535275 7.008469 7.192023 2.847007 2.910352 1.422633 0.000000 2.401662 4.219964 1.415897 3.774331 4.511097 4.785018 5.589986 5.350174 1.432287 5.142556 2.816755 2.458269 0.000000 2.484840 2.391739 3.762150 2.907784 3.290572 4.397764 4.782641 5.113660 1.413289 3.740215 1.407363 2.472313 2.464076 0.000000 3.712412 3.757514 2.432988 4.954892 5.561233 6.103962 6.776415 6.692879 2.472734 4.327952 2.457488 1.429599 1.415934 2.856932 0.000000 6.489006 2.489212 6.181396 7.142545 7.368059 8.606681 8.872328 9.303464 5.107911 1.522464 2.833701 2.463468 4.920789 4.240326 3.781663 0.000000 5.707181 2.834324 4.983481 6.595155 6.929742 7.982763 8.358029 8.625865 4.308367 2.516295 2.467004 1.465372 3.825893 3.778508 2.550804 1.364301 0.000000 6.472267 2.467928 6.854411 6.739017 7.184244 8.133577 8.738024 9.139431 5.301674 1.548103 3.182900 3.590660 5.565576 4.209811 4.844277 2.529713 3.347272 0.000000 7.275434 2.402332 7.847740 7.435580 7.341449 8.959687 8.867308 9.632281 6.078250 1.536967 3.696612 4.257320 6.449045 4.791148 5.683253 2.541348 3.738646 2.555099 0.000000 4.937140 5.031113 2.845360 6.296899 6.941250 7.298574 8.043317 7.821952 3.859993 5.293601 3.857760 2.563055 2.537990 4.375099 1.518245 4.372935 3.018929 5.768393 6.639615 0.000000 2.977612 6.459670 1.476143 4.364832 4.941197 4.735054 5.376746 4.748005 3.120505 7.492885 5.104100 4.754257 2.452785 4.451136 3.524036 7.180065 5.989843 8.010255 8.694660 3.875647 0.000000 2.110237 4.675249 4.679767 1.106597 2.245554 2.219583 3.361616 3.403325 2.666581 6.000246 4.019875 5.020717 4.004655 2.698382 5.008644 6.771348 6.372509 6.014255 6.910356 6.411795 5.083399 0.000000 3.350203 4.957130 5.966454 2.217082 1.105298 3.182872 2.222864 3.348817 3.786949 6.444804 4.669977 5.855913 5.172501 3.454265 6.061202 7.308362 7.073603 6.897306 6.911263 7.517855 5.928684 2.413426 0.000000 2.512662 4.750994 4.707831 2.189048 1.104122 3.273189 2.218277 3.092642 2.853319 6.250891 4.112703 4.997731 4.011900 2.930922 4.951275 6.765235 6.267158 6.940641 6.878005 6.290849 4.451427 2.886058 1.775879 0.000000 2.488071 7.017628 4.439966 2.194616 3.416984 1.102712 3.422446 2.241151 3.808890 8.300902 6.018917 6.578324 4.613878 4.703716 5.968610 8.765420 8.035204 8.304154 9.376016 7.018809 4.400571 2.718293 4.177377 4.055344 0.000000 3.343290 7.063456 5.859643 2.169287 2.927413 1.107713 2.786698 2.188790 4.541242 8.420161 6.361232 7.242099 5.691536 4.980806 6.947506 9.156910 8.657048 8.407386 9.276734 8.198506 5.826169 2.425137 3.305964 3.920261 1.790757 0.000000 4.288267 7.270458 6.880439 3.097781 2.203079 2.851349 1.106731 2.187022 5.286995 8.769086 6.793193 7.807290 6.526734 5.460557 7.685574 9.532276 9.131899 9.175268 9.281906 9.007456 6.441784 3.719709 2.379516 3.045145 3.912942 2.774913 0.000000 4.028630 7.132397 6.197113 3.382954 2.228195 3.398710 1.104055 2.225338 4.917708 8.640420 6.513282 7.326567 5.938111 5.274277 7.069400 9.164895 8.620282 9.290387 9.175864 8.263653 5.477854 4.302936 2.854250 2.410807 4.296748 3.858658 1.781236 0.000000 2.891762 7.395367 4.640502 2.806166 2.896586 2.183912 2.197881 1.106465 4.158626 8.816395 6.397764 6.903336 4.872824 5.097306 6.234704 9.137467 8.329841 9.242529 9.716515 7.224950 3.859577 3.879507 3.938106 3.153014 2.499719 3.091695 3.085696 2.468819 0.000000 4.117431 8.417468 6.215286 3.421993 3.439005 2.225319 2.227221 1.104007 5.461853 9.870863 7.578656 8.279568 6.376531 6.192494 7.742913 10.397190 9.719269 10.159243 10.681563 8.824863 5.574556 4.283077 4.182872 4.120662 2.734106 2.492228 2.450226 2.742685 1.787443 0.000000 2.792417 2.571282 4.671534 2.616395 2.762555 4.143830 4.319779 4.871287 2.200453 4.022031 2.152730 3.444858 3.470057 1.091973 3.948223 4.834474 4.618277 4.422751 4.824042 5.466468 5.216984 2.230869 2.622475 2.632999 4.658018 4.532087 4.821640 4.891678 5.075950 5.906142 0.000000 7.572795 3.452797 7.125627 8.233841 8.417300 9.701898 9.917881 10.380534 6.185961 2.244862 3.923348 3.471603 5.920338 5.329068 4.696660 1.096295 2.152667 3.092155 2.753855 5.050097 8.115703 7.855789 8.326606 7.785363 9.857593 10.247517 10.571459 10.173004 10.197697 11.476740 5.892196 0.000000 6.328255 3.913474 5.137257 7.362977 7.719173 8.683499 9.077594 9.261663 4.959304 3.516347 3.446813 2.211802 4.195564 4.659580 2.797830 2.136109 1.095161 4.279794 4.617420 2.681582 6.108428 7.230252 7.959490 6.994259 8.655998 9.431193 9.917519 9.275435 8.855637 10.346438 5.575700 2.490593 0.000000 6.546623 2.697008 7.340256 6.566934 6.968946 7.929474 8.506086 8.980388 5.525204 2.191151 3.577228 4.314531 6.039031 4.329186 5.532851 3.488201 4.299415 1.104932 2.769241 6.608360 8.441265 5.733889 6.539322 6.862836 8.182645 8.064802 8.817511 9.121780 9.214772 9.955352 4.272087 4.058840 5.293061 0.000000 7.513737 3.441744 7.683361 7.827794 8.287288 9.205856 9.841801 10.229651 6.313208 2.192978 4.166515 4.342250 6.441493 5.274533 5.577386 2.793181 3.775793 1.105502 2.853570 6.295839 8.889999 7.093783 7.993616 8.022227 9.335716 9.473698 10.278586 10.383232 10.312178 11.249374 5.525043 2.970269 4.534292 1.796812 0.000000 5.883900 2.729095 6.073706 6.281313 6.938653 7.595989 8.458480 8.679505 4.734345 2.193323 2.933806 3.154115 4.879103 3.856472 4.201867 2.773896 3.150551 1.104017 3.510737 5.084574 7.325214 5.564666 6.789419 6.735200 7.638297 7.915746 8.953193 9.063774 8.734623 9.687379 4.234080 3.488005 4.027082 1.797069 1.788472 0.000000 8.253172 3.389379 8.642672 8.459104 8.426757 9.973081 9.959585 10.692943 7.017229 2.181045 4.597432 4.954904 7.271974 5.773444 6.377559 2.830890 4.173397 2.818046 1.105090 7.171192 9.562482 7.893242 7.995895 7.968024 10.343105 10.278769 10.370299 10.277280 10.764926 11.744002 5.859632 2.632712 4.907128 3.121434 2.669965 3.841640 0.000000 7.295169 2.604837 8.234389 7.233086 7.081961 8.727707 8.589004 9.431622 6.230181 2.179208 4.004729 4.853299 6.821435 4.853303 6.246609 3.492367 4.593469 2.790657 1.103586 7.351981 9.048291 6.624236 6.507101 6.749812 9.222603 8.922168 8.880099 8.954526 9.639545 10.437920 4.641932 3.816608 5.554918 2.547989 3.209294 3.781341 1.793590 0.000000 7.341834 2.657304 7.874667 7.541285 7.258666 9.081367 8.730346 9.585748 6.148763 2.182729 3.847279 4.349403 6.489173 4.909214 5.725622 2.773097 3.816620 3.513273 1.102926 6.650292 8.571374 7.159454 6.862537 6.667959 9.555135 9.467840 9.186989 8.908176 9.608825 10.643725 4.964781 2.930742 4.600431 3.781933 3.858419 4.351051 1.795192 1.791609 0.000000 5.617327 5.273494 3.606320 6.953553 7.395511 8.012800 8.482608 8.385469 4.505460 5.451958 4.241403 2.908403 3.262457 4.895160 2.181856 4.344830 3.011250 6.156980 6.644979 1.107151 4.343148 7.133625 7.953022 6.617512 7.820588 8.942783 9.472741 8.575462 7.737889 9.403186 5.961921 4.873854 2.407820 7.050969 6.619374 5.630796 7.134860 7.453307 6.500332 0.000000 4.856109 5.893727 2.321253 6.307738 7.041807 7.109799 7.980053 7.570713 4.034576 6.290316 4.615070 3.465241 2.604377 4.855079 2.158155 5.450493 4.099991 6.695577 7.655309 1.099986 3.255921 6.543238 7.747119 6.439121 6.707908 8.064939 8.982537 8.188124 6.877706 8.506700 5.932806 6.148799 3.771701 7.475485 7.263435 5.933089 8.228344 8.313758 7.659090 1.790600 0.000000 5.630508 5.249157 3.612686 6.930773 7.692088 7.936531 8.862719 8.611399 4.519056 5.239180 4.206560 2.866163 3.288022 4.888246 2.178528 4.239989 2.989972 5.491068 6.641573 1.105719 4.805796 6.896830 8.194898 7.118286 7.597345 8.766396 9.779846 9.166465 8.079656 9.606792 5.957372 4.802948 2.549373 6.403955 5.865741 4.739803 7.033716 7.391108 6.791167 1.781874 1.787609 0.000000 2.330697 6.444149 2.133585 3.535595 4.051908 3.766267 4.331398 3.653531 2.912147 7.633827 5.155957 5.109818 2.781628 4.239236 4.064062 7.531070 6.455307 8.135031 8.761439 4.718261 1.103619 4.392255 5.097600 3.682585 3.537439 4.872048 5.389619 4.465090 2.758844 4.483401 4.810135 8.526290 6.732594 8.428917 9.092710 7.496377 9.700842 8.987500 8.641164 5.212408 4.225314 5.631276 0.000000 3.590787 6.394251 2.135950 4.927299 5.214103 5.466115 5.684569 5.299827 3.475845 7.392520 5.102180 4.656646 2.735787 4.623980 3.502075 6.958116 5.755275 8.104037 8.497506 3.738880 1.108200 5.667032 6.159716 4.515585 5.293384 6.560976 6.783289 5.600105 4.379855 6.159892 5.420238 7.828790 5.782162 8.599847 8.954753 7.520989 9.356006 8.926980 8.245177 3.921972 3.232207 4.787369 1.811791 0.000000 3.826146 7.476069 2.060589 5.165260 5.840118 5.279678 6.102687 5.260919 4.099664 8.446155 6.097255 5.642712 3.337986 5.467650 4.314267 8.060385 6.816716 8.884956 9.698574 4.372106 1.101372 5.888029 6.864644 5.438900 4.768141 6.355877 7.145466 6.199314 4.309838 5.938820 6.234020 8.963529 6.828177 9.343278 9.725442 8.129411 10.532278 10.075651 9.600798 4.857057 3.527451 5.213099 1.808930 1.808159 0.000000 C18H24O3 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 264.19079999999985 AuxInfo=1/0/N:20,18,19,21,7,8,5,6,17,16,14,15,4,12,11,9,13,10,3,1,2/E:(2,3)(5,6)(7,8)/CRV:9.3,10.3,11.3,12.3,14.3,15.3,16.3,17.3/rA:45OOOCCCCCC3CC3C3C3C3C3C3C3CCCCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1;s4;s4;s5;s6s7;s1;s2;s2;s11;s3s9;s9s11;s12s13;s10;s12s16;s10;s10;s15;s3;s4;s5;s5;s6;s6;s7;s7;s8;s8;s14;s16;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4784507 0.1853876 0.1436164 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= 15225 NPrTT= 76758 LenC2= 13336 LenP2D= 41751. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 258 RedAO= T EigKep= 1.82D-04 NBF= 258 NBsUse= 258 1.00D-06 EigRej= -1.00D+00 NBFU= 258 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= 253 253 253 253 254 MxSgAt= 45 MxSgA2= 45. 1 Closed 1 0 1 -924.348433629095 -924.469776644570 -0.121343015475 -924.711607275716 -0.241830631146 -924.719018183682 -0.007410907966 -924.737783915700 -0.018765732018 -924.739223631710 -0.001439716010 -924.739317002214 -0.000093370504 -924.739331992896 -0.000014990682 -924.739333851534 -0.000001858638 -924.739598015957 -0.000264164423 -924.739598371082 -0.000000355125 -924.739598398734 -0.000000027652 -924.739598668398 -0.000000269664 -924.739598682095 -0.000000013697 -924.739598682690 -0.000000000596 -924.739598682882 -0.000000000192 -924.739598682860 0.000000000022 -924.739598683 17 9.200833787419e+02 -5.584102604751e+03 2.024727181072e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=567072886. IVT= 221860 IEndB= 221860 NGot= 939524096 MDV= 381138071 LenX= 381138071 LenY= 381071066 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= 33411 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= 45. Will process 46 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111111111 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= 939523384 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=566864177. 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= 33411 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 138 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 135 vectors produced by pass 0 Test12= 1.40D-14 1.00D-09 XBig12= 6.38D+02 1.61D+01. AX will form 135 AO Fock derivatives at one time. 135 vectors produced by pass 1 Test12= 1.40D-14 1.00D-09 XBig12= 1.99D+02 1.91D+00. 135 vectors produced by pass 2 Test12= 1.40D-14 1.00D-09 XBig12= 4.51D-01 6.06D-02. 135 vectors produced by pass 3 Test12= 1.40D-14 1.00D-09 XBig12= 1.41D-04 6.90D-04. 72 vectors produced by pass 4 Test12= 1.40D-14 1.00D-09 XBig12= 1.29D-08 8.19D-06. 4 vectors produced by pass 5 Test12= 1.40D-14 1.00D-09 XBig12= 8.97D-13 7.74D-08. 2 vectors produced by pass 6 Test12= 1.40D-14 1.00D-09 XBig12= 1.03D-15 3.53D-09. InvSVY: IOpt=1 It= 1 EMax= 4.26D-14 Solved reduced A of dimension 618 with 138 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 217.30 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 299.670 -13.536 215.864 -6.701 -3.015 136.368 516.151 -38.041 392.540 -28.509 -1.564 222.026 (Enter /mnt/data/applications/G09/g09/l716.exe) PT4511.900S 2017-10-15T10:06:51.000+02:00 -18.78418 -18.77513 -18.76369 -9.96710 -9.95881 -9.95609 -9.95244 -9.94133 -9.92693 -9.90952 -9.90191 -9.90032 -9.89735 -9.89638 -9.89463 -9.89431 -9.89409 -9.89213 -9.88465 -9.88304 -9.87940 -0.96304 -0.95046 -0.93328 -0.77383 -0.75770 -0.74071 -0.70051 -0.68802 -0.65483 -0.64461 -0.63572 -0.62170 -0.61600 -0.60063 -0.55890 -0.54164 -0.53390 -0.51516 -0.49969 -0.47749 -0.46473 -0.45447 -0.44061 -0.43543 -0.41792 -0.40766 -0.40330 -0.39443 -0.38935 -0.38143 -0.37787 -0.37090 -0.36601 -0.35890 -0.35216 -0.34726 -0.34416 -0.33966 -0.33129 -0.33024 -0.32066 -0.31631 -0.30959 -0.30781 -0.30369 -0.29893 -0.29725 -0.29070 -0.28373 -0.27838 -0.27025 -0.26461 -0.24799 -0.22417 -0.21078 -0.18828 -0.16004 -0.05306 -0.01758 0.02363 0.04286 0.05902 0.06843 0.07656 0.09142 0.09794 0.10369 0.10765 0.11054 0.11069 0.12121 0.12328 0.12615 0.13535 0.13603 0.13857 0.14299 0.14858 0.15050 0.15516 0.16219 0.16819 0.16896 0.17359 0.17747 0.17935 0.18260 0.18383 0.19419 0.19779 0.20090 0.20233 0.20696 0.20847 0.21481 0.22058 0.22715 0.22899 0.23509 0.23718 0.24253 0.25464 0.25890 0.26597 0.27213 0.27441 0.28116 0.28739 0.29508 0.29732 0.30494 0.30597 0.31407 0.31659 0.32158 0.32827 0.33383 0.33995 0.34475 0.34838 0.36152 0.36727 0.37037 0.37832 0.38365 0.38584 0.39387 0.39782 0.40191 0.41276 0.41513 0.41737 0.42740 0.42810 0.42959 0.43593 0.44667 0.45191 0.45963 0.46424 0.47555 0.47986 0.49510 0.49646 0.50583 0.51476 0.53657 0.55233 0.56120 0.56727 0.57982 0.58725 0.60222 0.61255 0.62434 0.63754 0.66313 0.68927 0.69834 0.73345 0.75731 0.76259 0.79347 0.82889 0.84518 0.84949 0.87342 0.88863 0.89649 0.90537 0.91987 0.92968 0.94466 0.95682 0.96455 0.96923 0.97419 0.97972 0.99160 1.00455 1.01849 1.02599 1.05459 1.07284 1.07715 1.08308 1.09512 1.09721 1.11047 1.11496 1.11936 1.12842 1.13085 1.14219 1.15770 1.16348 1.17427 1.18115 1.19598 1.19937 1.21356 1.22628 1.23774 1.25042 1.27181 1.28938 1.29560 1.33862 1.36642 1.39721 1.40591 1.43881 1.46733 1.75387 1.81070 1.88308 22.30661 22.46753 22.49545 22.54076 22.54882 22.58465 22.59807 22.61265 22.61813 22.63930 22.64698 22.65593 22.66543 22.67402 22.69902 22.75530 22.76328 22.83907 41.56836 41.58069 41.61462 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 O O O 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 H H H H -0.280373 -0.294047 -0.285661 -0.039552 -0.440128 -0.469655 -0.440234 -0.434887 0.295056 0.242483 0.113924 0.273793 -0.099351 -0.557387 0.240059 -0.241556 -0.320389 -0.700247 -0.720451 -0.843552 -0.524524 0.239979 0.217582 0.247139 0.249499 0.197498 0.212330 0.217112 0.212275 0.229016 0.272646 0.226481 0.242225 0.226421 0.213161 0.241575 0.201274 0.230862 0.238444 0.220017 0.275719 0.231426 0.250080 0.207595 0.226321 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 O O O C C C C C C C C C C C C C C C C C C -0.280373 -0.294047 -0.285661 0.200427 0.024593 -0.022658 -0.010792 0.006405 0.295056 0.242483 0.113924 0.273793 -0.099351 -0.284741 0.240059 -0.015074 -0.078164 -0.019089 -0.049871 -0.116390 0.159472 0.00000 -1.09534694e-01 -5.55301128e-01 -3.10902800e-01 2.99669900e+02 -1.35359592e+01 2.15863782e+02 -6.70064952e+00 -3.01456296e+00 1.36367546e+02 -9.6809 -4.3368 -0.0006 -0.0003 0.0003 11.3983 35.7749 37.7087 48.0647 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 35.7035 37.5288 48.0381 67.7949 77.0723 83.0728 100.3616 105.4771 141.8381 155.8777 176.3692 190.1412 194.4638 217.6668 222.3894 235.5205 245.6032 251.5560 276.9221 314.2010 325.5619 340.8518 357.4478 389.1758 417.5583 430.8553 458.9297 478.7671 515.3833 536.8478 550.2920 556.9373 571.7979 610.2061 653.6885 675.5345 687.3081 722.8470 737.3177 760.0474 775.6574 796.7313 815.6014 841.6073 852.1629 854.1909 868.9272 893.1493 905.3063 916.3535 938.7863 940.2347 944.9148 957.3192 961.7267 995.1068 1016.2655 1020.8428 1042.2825 1055.8253 1059.6642 1093.2547 1095.1052 1109.9584 1115.2658 1151.9381 1158.2194 1162.5827 1168.9013 1193.1114 1202.7714 1218.1304 1219.4944 1224.4008 1252.5076 1267.6791 1286.6237 1299.3009 1305.1851 1317.0533 1323.0708 1339.9976 1360.5851 1370.9168 1375.6882 1389.4737 1392.2078 1407.5244 1442.1980 1450.4952 1451.2283 1452.0512 1455.6054 1458.2523 1459.0292 1469.3145 1470.4938 1479.1522 1481.6502 1482.6066 1483.6238 1488.9428 1559.9994 1604.7231 1639.7742 2963.8628 2976.6558 2981.5635 2992.9078 2993.4736 2995.2958 3003.0652 3007.1746 3020.0565 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