Gaussian 09 GINC-KIMIK2028 CBGUSER 000146662 EM64L-G09RevD.01 20-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 324.1996999999998 0 1 AuxInfo=1/0/N:12,14,25,22,19,23,15,16,24,7,11,10,21,13,18,20,8,17,9,5,2,6,3,4,1/CRV:4.3,5.3,6.3,7.3,8.3,11.3,12.3,13.3,14.3,15.3,16.3,18.3/rA:45OOOOOOCCCC3C3CC3CC3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s1s2s7;s8;s8;s7;s1s10;s9;s10;s13;s5s11;s3s15;s11;s4s16s18;s6s17;s19;s21s22;s3s4;s6;s7;s8;s12;s12;s12;s14;s14;s14;s15;s16;s2;s19;s22;s23;s24;s24;s5;s25;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-27851.inp" -scrdir="/scratch/" chk=000146662.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-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=-1,14=-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=-1,14=-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 000146662 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 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 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 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 R48 1 1 2 2 3 3 4 4 5 5 6 6 7 7 7 7 8 8 8 9 10 10 11 11 12 12 12 13 14 14 14 15 15 16 16 17 18 19 19 21 22 22 23 24 24 25 25 25 9 13 9 36 18 24 20 24 17 42 21 25 8 9 12 26 10 11 27 14 13 15 17 19 28 29 30 16 31 32 33 18 34 20 35 21 20 22 37 23 23 38 39 40 41 43 44 45 1.4392 1.3694 1.4314 0.9679 1.3609 1.4422 1.3605 1.4421 1.3639 0.9725 1.3624 1.4262 1.5594 1.5485 1.5372 1.0986 1.5216 1.5267 1.0974 1.5329 1.4108 1.4083 1.3907 1.3909 1.094 1.0949 1.0946 1.4006 1.095 1.0968 1.094 1.3804 1.0851 1.3777 1.085 1.3949 1.3729 1.395 1.0864 1.395 1.3948 1.0861 1.0867 1.0961 1.0961 1.0946 1.0946 1.0935 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 9 18 20 17 21 8 8 8 9 9 12 7 7 7 10 10 11 1 1 1 2 2 7 8 8 13 8 8 17 7 7 7 28 28 29 1 1 10 9 9 9 31 31 32 10 10 18 13 13 20 5 5 11 3 3 15 11 11 22 4 4 16 6 6 17 19 19 23 21 21 22 3 3 3 4 4 40 6 6 6 43 43 44 1 2 3 4 5 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 24 24 24 25 25 25 25 25 25 13 36 24 24 42 25 9 12 26 12 26 26 10 11 27 11 27 27 2 7 14 7 14 14 13 15 15 17 19 19 28 29 30 29 30 30 10 16 16 31 32 33 32 33 33 18 34 34 20 35 35 11 21 21 15 20 20 22 37 37 16 18 18 17 23 23 23 38 38 22 39 39 4 40 41 40 41 41 43 44 45 44 45 45 115.0833 110.6952 100.9749 100.9734 108.6514 117.0247 109.7622 110.2907 109.4457 112.7134 106.8669 107.6429 111.6913 111.0193 107.5256 112.8177 104.8268 108.5895 111.5048 109.6069 105.4635 109.7647 108.3286 112.1219 120.7302 120.3594 118.8898 120.5015 118.9198 120.5787 111.3232 111.5406 111.3139 108.1536 106.4548 107.8328 123.1422 115.5408 121.3139 111.4039 109.9978 112.1157 106.9897 109.6008 106.4891 118.5755 121.4039 120.0189 117.8194 121.183 120.9881 120.4965 119.7891 119.7144 125.8949 112.3603 121.7446 119.7132 121.5508 118.7329 126.0229 112.4053 121.5693 120.6158 119.3853 119.9988 119.9957 120.0048 119.9992 119.9991 120.404 119.5969 113.2856 108.6796 108.6762 108.6912 108.6799 108.7417 110.3678 110.8464 108.2523 110.0251 108.6435 108.6409 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 13 13 13 9 9 36 36 36 24 24 18 18 18 24 24 20 20 20 42 42 25 25 21 21 21 9 9 9 12 12 12 26 26 26 8 8 8 12 12 12 26 26 26 8 8 8 9 9 9 26 26 26 7 7 11 11 27 27 7 7 10 10 27 27 1 1 1 2 2 2 7 7 7 8 8 15 15 8 8 13 13 8 8 19 19 8 8 17 17 1 1 10 10 10 10 34 34 13 13 35 35 5 5 11 11 3 3 15 15 11 11 37 37 6 6 17 17 19 19 38 38 1 1 1 1 1 2 2 2 3 3 3 3 3 4 4 4 4 4 5 5 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 21 21 21 21 22 22 22 22 9 9 9 13 13 9 9 9 18 18 24 24 24 20 20 24 24 24 17 17 21 21 25 25 25 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 12 12 12 10 10 10 10 10 10 11 11 11 11 11 11 14 14 14 14 14 14 14 14 14 13 13 13 13 15 15 15 15 17 17 17 17 19 19 19 19 16 16 16 16 18 18 18 18 20 20 20 20 21 21 21 21 20 20 20 20 22 22 22 22 23 23 23 23 23 23 23 23 2 7 14 10 16 1 7 14 15 20 4 40 41 16 18 3 40 41 11 21 17 23 43 44 45 10 11 27 10 11 27 10 11 27 1 2 14 1 2 14 1 2 14 28 29 30 28 29 30 28 29 30 13 15 13 15 13 15 17 19 17 19 17 19 31 32 33 31 32 33 31 32 33 1 16 1 16 18 34 18 34 5 21 5 21 22 37 22 37 20 35 20 35 3 20 3 20 4 18 4 18 6 23 6 23 4 16 4 16 23 38 23 38 22 39 22 39 21 39 21 39 -66.9148 54.8332 175.7182 -23.5273 157.1083 82.8146 -38.8421 -161.5646 -179.709 0.1565 -0.2031 120.7134 -121.1029 -179.4885 -0.0649 0.1692 -120.7407 121.0669 -177.2233 2.8416 89.9918 -89.9451 63.7382 -58.4179 -177.4781 37.1854 164.0517 -77.2972 161.9542 -71.1795 47.4716 -79.8024 47.0638 165.7149 -61.7095 61.0765 -178.4745 174.9335 -62.2805 58.1686 56.8832 179.6692 -59.8818 175.4119 -63.6804 56.8114 -61.5254 59.3823 179.8742 56.0682 176.9759 -62.5323 -7.2689 174.4 -133.1526 48.5162 108.8693 -69.4618 117.6365 -62.4252 -116.1189 63.8194 -0.3711 179.5671 -64.5715 53.8942 172.1835 175.9355 -65.5988 52.6904 54.6569 173.1225 -68.5882 -1.3482 177.9806 177.0071 -3.6641 -178.884 0.6438 2.7544 -177.7178 0.0026 179.9378 -179.9347 0.0005 -179.9503 -0.5991 -0.0121 179.3392 -178.305 0.5843 2.3179 -178.7928 179.2278 -0.626 -0.3068 179.8395 179.273 -0.1015 0.3815 -178.9931 0.0073 179.9438 -179.9283 0.0082 -0.0632 179.3896 179.8087 -0.7385 0.0149 179.8585 -179.3546 0.489 179.9319 -0.0634 -0.0053 179.9994 -0.0063 179.9891 -179.8498 0.1455 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 263 270 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= 18145 NPrTT= 93250 LenC2= 15715 LenP2D= 49378. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 290 RedAO= T EigKep= 2.23D-04 NBF= 290 NBsUse= 290 1.00D-06 EigRej= -1.00D+00 NBFU= 290 Using GEDIIS/GDIIS optimizer. local minimum Step number 18 out of a maximum of 263 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00148 0.00223 0.00293 0.00401 0.00461 0.00559 0.00781 0.00974 0.01356 0.01480 0.01648 0.01805 0.02021 0.02036 0.02158 0.02163 0.02165 0.02182 0.02187 0.02192 0.02212 0.02217 0.02238 0.02249 0.02282 0.02353 0.02364 0.02974 0.03317 0.03595 0.04398 0.04751 0.05240 0.05436 0.05569 0.05574 0.05598 0.05812 0.06238 0.06454 0.07601 0.09857 0.10160 0.10762 0.11005 0.11621 0.11854 0.12755 0.14722 0.15103 0.15643 0.15912 0.15991 0.15996 0.15999 0.16002 0.16004 0.16009 0.16017 0.16049 0.16060 0.16127 0.16215 0.16448 0.16584 0.16740 0.18038 0.19271 0.22070 0.22361 0.22993 0.23684 0.24001 0.24301 0.24592 0.24830 0.24962 0.25031 0.25336 0.26552 0.27299 0.27764 0.28410 0.28874 0.29665 0.29945 0.30744 0.33259 0.33878 0.33969 0.34006 0.34083 0.34154 0.34250 0.34264 0.34321 0.34360 0.34375 0.34407 0.34570 0.34793 0.35221 0.35290 0.35322 0.35390 0.35540 0.36709 0.38139 0.38334 0.39912 0.41627 0.42100 0.42600 0.43475 0.44432 0.46004 0.46807 0.47106 0.47641 0.47937 0.48113 0.48779 0.49465 0.50022 0.51135 0.52473 0.53120 0.53867 0.53998 RFO step: Lambda=-3.20485400D-07. 1 2 3 0.00096615 0.00000101 0.00000000 0.00000721 0.00000719 0.00000719 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 R48 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 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 2.83419 2.66831 2.75080 1.87547 2.69278 2.80327 2.68060 2.81344 2.65352 1.87958 2.67055 2.76519 2.95838 2.93945 2.91389 2.09441 2.90245 2.89269 2.09736 2.87612 2.68729 2.69864 2.66472 2.68533 2.08589 2.08798 2.08529 2.69107 2.08365 2.08215 2.08015 2.62821 2.06641 2.62857 2.06253 2.69197 2.67031 2.66020 2.07071 2.65635 2.68051 2.06889 2.06767 2.07929 2.09283 2.09147 2.09142 2.07820 2.01331 1.91569 1.82494 1.82524 1.88482 2.05357 1.92146 1.94249 1.88525 1.95276 1.84935 1.90898 1.94193 1.92844 1.87712 1.95328 1.90574 1.85350 1.91369 1.88836 1.82464 1.96215 1.85386 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-0.00009 -0.00001 -0.00021 0.00062 0.00044 0.00003 -0.00014 -0.00006 0.00012 0.00014 0.00032 2.83279 2.66859 2.75166 1.87550 2.69284 2.80338 2.68063 2.81357 2.65349 1.87971 2.67074 2.76537 2.95815 2.93958 2.91395 2.09444 2.90259 2.89275 2.09731 2.87622 2.68722 2.69866 2.66469 2.68528 2.08588 2.08796 2.08528 2.69104 2.08367 2.08215 2.08011 2.62820 2.06638 2.62858 2.06251 2.69203 2.67014 2.66021 2.07070 2.65625 2.68053 2.06888 2.06766 2.07932 2.09276 2.09140 2.09134 2.07821 2.01374 1.91538 1.82498 1.82527 1.88448 2.05366 1.92156 1.94253 1.88515 1.95274 1.84932 1.90899 1.94170 1.92853 1.87718 1.95335 1.90571 1.85354 1.91364 1.88901 1.82500 1.96186 1.85341 2.01487 2.11470 2.09340 2.07508 2.10324 2.12234 2.05753 1.94610 1.92868 1.92575 1.89132 1.88267 1.88758 2.14170 2.00372 2.13776 1.92990 1.89891 1.92393 1.90167 1.91148 1.89746 2.06637 2.09866 2.11781 2.03650 2.09737 2.14925 2.09734 2.07661 2.10923 2.23561 1.92236 2.12399 2.11784 2.07200 2.09315 2.22951 1.92693 2.12638 1.96467 2.20949 2.10903 2.10425 2.09533 2.08360 2.06848 2.11545 2.09924 1.87766 1.90397 1.90672 1.90080 1.89802 1.97427 1.93528 1.93585 1.84137 1.91589 1.91706 1.91721 -1.24423 0.90140 3.05809 -0.34083 2.79972 1.08978 -1.01213 3.05221 3.01552 -0.17917 0.28104 2.34041 -1.77651 -3.00029 0.17022 -0.27823 -2.33965 1.78494 3.13607 -0.00359 3.13780 -0.00490 1.06923 -1.06422 -3.13933 0.75015 2.93108 -1.33610 2.92579 -1.17647 0.83954 -1.26161 0.91932 2.93533 -1.11127 1.00479 3.13443 3.00216 -1.16496 0.96467 0.92302 3.03908 -1.11447 2.95577 -1.22273 0.86397 -1.16941 0.93528 3.02197 0.87414 2.97883 -1.21766 -0.19118 2.94392 -2.35812 0.77698 1.87801 -1.27008 1.92183 -1.20594 -2.18707 0.96834 -0.10893 3.04648 -1.19395 0.89393 2.97307 3.06604 -1.12926 0.94987 0.87932 2.96720 -1.23684 -0.03301 3.10971 3.11501 -0.02546 -3.12230 -0.00864 0.01295 3.12660 0.02010 -3.12346 -3.13480 0.00482 3.12168 -0.04109 -0.00645 3.11397 -3.12414 0.00507 0.01641 -3.13757 3.09039 0.00739 -0.02294 -3.10594 -3.10502 0.00467 0.04936 -3.12414 -0.00201 3.14061 3.14153 0.00097 0.00542 -3.10926 3.09790 -0.01677 0.00229 3.13852 -3.11788 0.01835 3.13758 0.00229 -0.00520 -3.14048 0.00359 3.13894 -3.13267 0.00268 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000270 0.000025 0.005485 0.000966 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.362782e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 1 1 2 2 3 3 4 4 5 5 6 6 7 7 7 7 8 8 8 9 10 10 11 11 12 12 12 13 14 14 14 15 15 16 16 17 18 19 19 21 22 22 23 24 24 25 25 25 9 13 9 36 18 24 20 24 17 42 21 25 8 9 12 26 10 11 27 14 13 15 17 19 28 29 30 16 31 32 33 18 34 20 35 21 20 22 37 23 23 38 39 40 41 43 44 45 1.4998 1.412 1.4557 0.9925 1.425 1.4834 1.4185 1.4888 1.4042 0.9946 1.4132 1.4633 1.5655 1.5555 1.542 1.1083 1.5359 1.5307 1.1099 1.522 1.4221 1.4281 1.4101 1.421 1.1038 1.1049 1.1035 1.4241 1.1026 1.1018 1.1008 1.3908 1.0935 1.391 1.0914 1.4245 1.4131 1.4077 1.0958 1.4057 1.4185 1.0948 1.0942 1.1003 1.1075 1.1068 1.1067 1.0997 -DE/DX = -0.0003|-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 = 0.0001|-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 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 9 9 18 20 17 21 8 8 8 9 9 12 7 7 7 10 10 11 1 1 1 2 2 7 8 8 13 8 8 17 7 7 7 28 28 29 1 1 10 9 9 9 31 31 32 10 10 18 13 13 20 5 5 11 3 3 15 11 11 22 4 4 16 6 6 17 19 19 23 21 21 22 3 3 3 4 4 40 6 6 6 43 43 44 1 2 3 4 5 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 24 24 24 25 25 25 25 25 25 13 36 24 24 42 25 9 12 26 12 26 26 10 11 27 11 27 27 2 7 14 7 14 14 13 15 15 17 19 19 28 29 30 29 30 30 10 16 16 31 32 33 32 33 33 18 34 34 20 35 35 11 21 21 15 20 20 22 37 37 16 18 18 17 23 23 23 38 38 22 39 39 4 40 41 40 41 41 43 44 45 44 45 45 115.3544 109.7611 104.5611 104.5786 107.9923 117.6609 110.0915 111.2965 108.0166 111.8849 105.9599 109.3767 111.2641 110.4917 107.5511 111.9145 109.1908 106.1976 109.6466 108.1952 104.5442 112.4227 106.2181 115.4544 121.1674 119.9293 118.9022 120.5093 121.5975 117.8886 111.4999 110.5135 110.3319 108.3645 107.8734 108.1471 122.7034 114.8213 122.4753 110.5623 108.7977 110.2474 108.9581 109.5206 108.7159 118.3934 120.2448 121.3418 116.6868 120.1715 123.1377 120.1659 118.9832 120.8509 128.1006 110.1387 121.6902 121.343 118.7103 119.9355 127.7442 110.3994 121.8353 112.5774 126.5881 120.8345 120.5623 120.0546 119.3824 118.5193 121.1928 120.2869 107.5775 109.0887 109.2497 108.9074 108.7512 113.1171 110.8865 110.9266 105.5013 109.7623 109.8447 109.8405 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 13 13 13 9 9 36 36 36 24 24 18 18 18 24 24 20 20 20 42 42 25 25 21 21 21 9 9 9 12 12 12 26 26 26 8 8 8 12 12 12 26 26 26 8 8 8 9 9 9 26 26 26 7 7 11 11 27 27 7 7 10 10 27 27 1 1 1 2 2 2 7 7 7 8 8 15 15 8 8 13 13 8 8 19 19 8 8 17 17 1 1 10 10 10 10 34 34 13 13 35 35 5 5 11 11 3 3 15 15 11 11 37 37 6 6 17 17 19 19 38 1 1 1 1 1 2 2 2 3 3 3 3 3 4 4 4 4 4 5 5 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 21 21 21 21 22 22 22 9 9 9 13 13 9 9 9 18 18 24 24 24 20 20 24 24 24 17 17 21 21 25 25 25 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 12 12 12 10 10 10 10 10 10 11 11 11 11 11 11 14 14 14 14 14 14 14 14 14 13 13 13 13 15 15 15 15 17 17 17 17 19 19 19 19 16 16 16 16 18 18 18 18 20 20 20 20 21 21 21 21 20 20 20 20 22 22 22 22 23 23 23 23 23 23 23 2 7 14 10 16 1 7 14 15 20 4 40 41 16 18 3 40 41 11 21 17 23 43 44 45 10 11 27 10 11 27 10 11 27 1 2 14 1 2 14 1 2 14 28 29 30 28 29 30 28 29 30 13 15 13 15 13 15 17 19 17 19 17 19 31 32 33 31 32 33 31 32 33 1 16 1 16 18 34 18 34 5 21 5 21 22 37 22 37 20 35 20 35 3 20 3 20 4 18 4 18 6 23 6 23 4 16 4 16 23 38 23 38 22 39 22 39 21 39 21 -71.1765 51.7577 175.308 -19.645 160.3146 62.5382 -57.8587 174.9674 172.7467 -10.3024 16.158 134.1479 -101.7335 -171.8807 9.7833 -15.9945 -134.1015 102.2191 179.6462 -0.2677 179.816 -0.2158 61.1768 -61.0572 -179.9483 42.9506 167.9089 -76.5897 167.6012 -67.4405 48.0609 -72.3168 52.6414 168.1428 -63.6983 57.5327 179.608 171.9901 -66.7789 55.2964 52.8624 174.0934 -63.8313 169.4176 -69.9897 49.5667 -66.9463 53.6463 173.2027 50.1434 170.7361 -69.7075 -10.9105 168.7188 -135.0674 44.5619 107.6495 -72.7213 110.073 -69.1298 -125.3394 55.4578 -6.2731 174.5241 -68.2729 51.3454 170.4782 175.8013 -64.5805 54.5523 50.4628 170.081 -70.7862 -1.8525 178.191 178.5145 -1.442 -178.9056 -0.51 0.732 179.1276 1.1261 -178.9616 -179.6421 0.2702 178.8611 -2.3589 -0.3619 178.4181 -179.0315 0.2669 0.9282 -179.7734 177.0586 0.4232 -1.3186 -177.9539 -177.8954 0.2687 2.829 -179.0069 -0.0578 179.972 180.0289 0.0587 0.3146 -178.1366 177.495 -0.9562 0.1246 179.829 -178.6407 1.0638 179.7344 0.1059 -0.2998 -179.9283 0.2095 179.8415 -179.4969 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 324.1996999999998 AuxInfo=1/0/N:12,14,25,22,19,23,15,16,24,7,11,10,21,13,18,20,8,17,9,5,2,6,3,4,1/CRV:4.3,5.3,6.3,7.3,8.3,11.3,12.3,13.3,14.3,15.3,16.3,18.3/rA:45OOOOOOCCCC3C3CC3CC3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s1s2s7;s8;s8;s7;s1s10;s9;s10;s13;s5s11;s3s15;s11;s4s16s18;s6s17;s19;s21s22;s3s4;s6;s7;s8;s12;s12;s12;s14;s14;s14;s15;s16;s2;s19;s22;s23;s24;s24;s5;s25;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.372863 0.000000 5.466168 6.341807 0.000000 4.780578 6.157739 2.409164 0.000000 5.753723 4.977613 6.063064 7.568284 0.000000 7.820247 7.510855 7.386701 9.190921 2.766350 0.000000 2.442310 2.438443 6.232709 6.427198 3.950310 5.894847 0.000000 2.941589 2.934094 4.981525 5.649605 2.861172 4.929076 1.559406 0.000000 1.439173 1.431406 6.289717 5.980080 5.099241 7.306552 1.548537 2.542182 0.000000 2.445000 3.157705 3.688533 4.128974 3.912619 5.883419 2.549717 1.521611 2.799614 0.000000 4.204946 4.415674 5.303512 6.364253 2.391523 3.658329 2.543711 1.526710 3.881845 2.539273 0.000000 3.816919 2.990771 7.491892 7.874681 3.815645 5.696903 1.537154 2.541083 2.568855 3.873289 3.123128 0.000000 1.369362 2.913857 4.103409 3.672563 5.224442 7.230770 2.833775 2.549444 2.370087 1.410824 3.717573 4.306104 0.000000 2.365862 2.403873 7.705980 7.123737 6.336153 8.412280 2.556450 3.921143 1.532872 4.273818 5.079576 3.049223 3.643110 0.000000 3.704518 4.330888 2.441442 3.572877 4.015368 5.734398 3.869827 2.542564 4.180389 1.408277 3.028961 5.064491 2.427643 5.667496 0.000000 2.343203 3.999094 3.569044 2.439961 6.333987 8.242565 4.226352 3.843869 3.606179 2.450709 4.867775 5.703359 1.400580 4.690022 2.820423 0.000000 5.437300 5.208632 5.835062 7.270871 1.363916 2.395310 3.601028 2.533783 4.950961 3.584663 1.390669 3.707990 4.895058 6.145719 3.739180 6.002555 0.000000 4.118025 5.076692 1.360946 2.271450 5.354636 6.955647 4.939538 3.798438 4.940466 2.397599 4.336100 6.256906 2.750883 6.347959 1.380413 2.400624 5.081109 0.000000 4.455160 5.261188 5.579829 6.462817 3.662768 4.152034 3.093612 2.513774 4.396842 3.118208 1.390860 3.837123 4.024763 5.400115 3.573816 5.029614 2.415868 4.654715 0.000000 3.599748 4.946002 2.271234 1.360487 6.353528 8.088949 5.080078 4.298735 4.716652 2.777217 5.085259 6.519697 2.379181 5.948201 2.405088 1.377652 6.045310 1.372860 5.266240 0.000000 6.613274 6.563899 6.560211 8.161407 2.386689 1.362417 4.757372 3.814117 6.191595 4.753555 2.408871 4.772248 6.048516 7.296116 4.737079 7.077311 1.394872 5.980803 2.789671 7.014919 0.000000 5.832677 6.605746 6.334506 7.450755 4.153691 3.654979 4.385847 3.800956 5.758152 4.412594 2.409093 4.873228 5.368687 6.680137 4.607882 6.273457 2.789781 5.623266 1.394954 6.356007 2.416022 0.000000 6.779617 7.165054 6.787930 8.242148 3.659682 2.380606 5.076084 4.308277 6.531304 5.089900 2.781662 5.270091 6.246216 7.527296 5.105476 7.193832 2.416072 6.218695 2.415955 7.150937 1.394983 1.394811 0.000000 5.754531 6.886874 1.442240 1.442091 7.379703 8.776027 7.005177 5.952573 6.801153 4.505840 6.435933 8.374117 4.484281 8.092073 3.521231 3.518453 7.123749 2.163235 6.588065 2.162748 7.883198 7.402896 8.010799 0.000000 8.506489 8.234885 7.099737 9.152516 3.391092 1.426153 6.833346 5.642758 8.137472 6.327473 4.461110 6.807894 7.724008 9.375000 5.859287 8.568515 3.233785 6.929601 4.964531 8.187515 2.378194 4.454949 3.217307 8.524414 0.000000 2.628572 3.358716 6.493858 6.574775 4.563609 6.079512 1.098569 2.186147 2.142898 2.956571 2.684633 2.143202 3.090615 2.756674 4.231995 4.380333 3.902623 5.211525 2.700140 5.269670 4.836148 3.930418 4.847358 7.200793 7.074065 0.000000 3.521312 2.739313 5.188908 6.024590 2.348594 4.864448 2.160239 1.097384 2.893602 2.091446 2.145524 2.646624 3.129785 4.283176 2.831735 4.353405 2.587233 4.103150 3.405077 4.709355 3.979559 4.553990 4.781191 6.229113 5.502458 3.058895 0.000000 4.132210 3.407140 8.385980 8.553197 4.870093 6.580362 2.186953 3.504138 2.847196 4.709419 4.065875 1.094029 4.897328 2.733646 5.987755 6.258619 4.706127 7.105530 4.552602 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7.171056 9.023481 5.131102 8.697750 4.179558 4.171008 7.902260 2.907199 7.381127 2.905530 8.743071 8.267345 8.923115 1.107477 10.637611 7.894886 6.766362 9.854812 9.099636 9.321077 9.084894 8.620454 9.508386 4.673939 4.676488 6.552250 7.064446 8.647391 9.729709 1.842295 0.000000 6.797665 5.848221 7.145845 8.716943 0.994632 2.073567 4.816549 3.877977 5.993510 5.012440 3.247179 4.429235 6.323326 7.151729 5.094982 7.481224 1.955464 6.426182 4.380763 7.485831 2.420360 4.608244 3.822274 8.512028 3.465742 5.435727 3.306119 5.405761 4.274390 3.736382 7.514964 8.018952 7.032719 4.357420 8.455573 5.335510 5.355728 5.683741 4.532990 9.246559 8.795959 0.000000 9.349910 9.109817 9.297256 11.020349 4.640462 2.126226 7.187910 6.551624 8.706987 7.624461 5.159459 6.731480 8.896636 9.629076 7.584333 9.986102 4.085168 8.800640 5.214143 9.905129 2.776276 4.282462 2.917628 10.743983 1.106757 7.212972 6.591451 7.335442 7.111065 5.656954 9.552120 10.657377 9.570870 6.763907 10.949902 8.772456 6.253164 4.829914 2.445197 11.153676 11.315896 4.091059 0.000000 9.411598 9.286679 8.298675 10.263847 4.637639 2.126706 7.530808 6.555529 8.974560 7.346716 5.157367 7.380212 8.703142 10.104376 6.971323 9.618507 4.083428 8.051007 5.210568 9.291475 2.776025 4.280387 2.919120 9.770681 1.106733 7.604624 6.567160 8.158255 7.704441 6.404759 10.105704 11.051780 10.182038 6.014014 10.650233 8.776425 6.242022 4.825705 2.448127 10.104464 10.299951 4.086223 1.810547 0.000000 9.908930 9.353922 9.358771 11.279563 4.492416 2.052011 7.805968 6.954333 9.222159 7.980210 5.725500 7.331315 9.346667 10.271677 7.778142 10.402737 4.411414 8.982066 6.119151 10.201772 3.341613 5.411519 4.005947 10.837196 1.099734 8.057433 6.728654 8.080670 7.461788 6.327529 10.376895 11.246527 10.159382 6.833717 11.423080 8.890128 7.209359 6.119765 3.749733 11.303915 11.255734 3.668334 1.805739 1.805674 0.000000 0.2811496 0.1576523 0.1139968 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= 278 279 281 281 281 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 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= 18145 NPrTT= 93250 LenC2= 15520 LenP2D= 48562. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 290 RedAO= T EigKep= 2.78D-04 NBF= 290 NBsUse= 290 1.00D-06 EigRej= -1.00D+00 NBFU= 290 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= 281 281 281 281 281 MxSgAt= 45 MxSgA2= 45. 1 Closed 1 0 1 -1185.39427077401 -1185.50562174840 -0.111350974384 -1185.76318648957 -0.257564741176 -1185.78244570011 -0.019259210537 -1185.79920921777 -0.016763517661 -1185.80153754433 -0.002328326563 -1185.80166474233 -0.000127197995 -1185.80168066123 -0.000015918896 -1185.80177643682 -0.000095775593 -1185.80177650932 -0.000000072505 -1185.80177696455 -0.000000455230 -1185.80177711195 -0.000000147393 -1185.80177714574 -0.000000033790 -1185.80177714660 -0.000000000860 -1185.80177714667 -0.000000000072 -1185.80177714674 -0.000000000066 -1185.80177715 16 1.182173727982e+03 -7.349119004724e+03 2.692342996765e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=902825470. IVT= 274420 IEndB= 274420 NGot= 939524096 MDV= 49019567 LenX= 49019567 LenY= 48935026 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= 42195 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.27446140e+00 1.23719059e+00 -1.51339884e-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 39 40 41 42 43 44 45 8 8 8 8 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.014698040 -0.015354736 -0.013146041 0.016548677 -0.019849248 0.005461492 -0.000579136 0.025767765 0.005660499 0.019642572 0.011060811 -0.003729919 0.016776638 -0.007932303 0.024207752 -0.033255704 -0.019834024 0.025294335 -0.006681085 0.003255953 0.001759745 0.002916986 -0.002931042 -0.000583832 -0.023970151 -0.027046500 -0.005574457 -0.003695520 -0.003915842 -0.002278290 0.027866146 -0.014268152 0.011410057 0.000861404 -0.001017345 -0.002288394 -0.001414014 0.019408470 0.000123963 0.007742207 0.000668315 0.004803934 -0.004928113 0.000153589 0.000821121 0.011178742 -0.003189907 -0.003378764 -0.001594784 0.000742821 -0.011352048 -0.042507067 -0.028815440 0.007301701 -0.002390871 0.002915272 -0.011174063 -0.001097261 -0.047792025 -0.010629766 0.009327205 0.004274217 -0.032479326 0.000194342 0.000648814 -0.012288797 -0.004624136 0.003570697 -0.007329618 0.033485906 0.065411933 0.003465655 -0.002423216 0.018273750 0.005740930 0.001640262 0.002162376 -0.005423795 -0.009189340 -0.001574154 0.007945984 0.000989169 -0.006046429 -0.001785306 0.001264723 -0.000700245 0.006382789 -0.004986435 0.004932463 -0.001508538 -0.002979528 0.001814109 -0.004787975 0.005367668 0.001900611 0.001645352 -0.004506842 -0.000231754 0.002608728 -0.006073836 0.001487416 0.000726241 0.003170429 -0.004240801 -0.000963596 -0.007302412 0.016835290 0.009709847 0.006635310 -0.002137533 -0.000003934 -0.000714046 0.000863799 -0.006078628 -0.006421207 0.002343594 0.000639912 -0.000467990 0.003744726 -0.006394445 0.003358620 0.001076148 0.006386847 -0.016916742 0.002342181 0.009563239 0.001717362 0.007225131 -0.004967930 0.008300679 0.005373463 0.004300598 -0.004963650 -0.001376231 0.002186739 0.065411933 0.013087801 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1185.84302177337 -1185.84309782562 -0.000076052253 -1185.84309498594 0.000002839683 -1185.84309915264 -0.000004166697 -1185.84309917534 -0.000000022701 -1185.84309923685 -0.000000061513 -1185.84309923807 -0.000000001220 -1185.84309923829 -0.000000000214 -1185.84309923835 -0.000000000063 -1185.84309924 9 1.180291476909e+03 -7.261298044618e+03 2.649966872188e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=902825470. IVT= 274420 IEndB= 274420 NGot= 939524096 MDV= 49019567 LenX= 49019567 LenY= 48935026 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= 42195 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 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 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 V V V V V V V V V V V V V V V V V V V -18.812940 -18.806600 -18.804017 -18.791444 -18.779270 -18.764696 -10.013045 -10.006209 -9.971673 -9.967368 -9.966854 -9.966699 -9.960956 -9.960640 -9.918918 -9.918039 -9.915822 -9.915003 -9.910922 -9.909831 -9.907893 -9.907461 -9.903226 -9.881358 -9.878654 -1.022690 -0.992471 -0.977190 -0.963023 -0.938746 -0.918708 -0.791132 -0.780468 -0.747705 -0.710855 -0.692709 -0.684534 -0.682120 -0.659129 -0.643204 -0.628902 -0.601083 -0.578748 -0.560463 -0.557507 -0.553927 -0.534688 -0.511941 -0.501572 -0.491712 -0.472012 -0.463690 -0.459856 -0.452425 -0.447169 -0.428385 -0.425946 -0.412800 -0.410179 -0.408451 -0.397216 -0.394456 -0.393004 -0.375616 -0.371701 -0.367067 -0.359662 -0.351480 -0.344480 -0.341850 -0.336647 -0.333363 -0.330691 -0.321262 -0.319424 -0.312066 -0.310185 -0.303475 -0.301927 -0.300951 -0.299790 -0.296380 -0.282232 -0.279079 -0.273831 -0.238870 -0.231431 -0.214388 -0.205511 -0.189898 -0.170917 -0.039705 -0.036259 -0.029136 -0.015732 0.011206 0.031052 0.046336 0.056551 0.067847 0.075711 0.079907 0.083030 0.092183 0.093139 0.095809 0.104192 0.107929 0.113022 0.123559 0.128137 0.135017 0.136359 0.141825 0.143762 0.151824 0.153298 0.155465 0.163148 0.164115 0.166469 0.176632 0.179519 0.181848 0.185733 0.186896 0.193538 0.199400 0.206387 0.213797 0.217781 0.220806 0.225829 0.230537 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S 1.13238 0.85926 0.94584 0.92597 1.18954 0.99208 1.23601 0.35809 0.20035 0.41706 1.13235 0.85940 0.94626 0.91613 1.33082 1.10060 1.01027 0.52513 0.32660 0.27275 1.13242 0.85925 0.95339 0.91352 1.01793 1.05562 1.33049 0.22797 0.30510 0.47273 1.13242 0.85924 0.95442 0.91147 1.15603 0.97127 1.27598 0.38053 0.18644 0.43590 1.13229 0.85946 0.94545 0.90309 1.16534 1.27674 1.01674 0.37216 0.49724 0.27514 1.13228 0.85946 0.93585 0.90527 1.02732 1.25801 1.15503 0.22875 0.43786 0.39537 1.17432 0.81403 0.72155 0.58190 0.85627 0.84987 0.91304 0.00266 0.04882 0.15382 1.17425 0.81389 0.71299 0.67188 0.85251 0.86369 0.93272 0.02127 0.09663 0.21775 1.17468 0.81378 0.76147 0.47387 0.81485 0.89172 0.70739 0.05923 0.07463 -0.00619 1.17429 0.81391 0.73731 0.42808 0.87941 0.89788 0.83065 -0.10014 -0.16471 0.18514 1.17435 0.81384 0.74739 0.42463 0.87144 0.82049 0.90637 -0.09238 0.15522 -0.22800 1.17421 0.81427 0.72153 0.72293 0.88947 0.90650 0.92202 0.18636 0.19344 0.22229 1.17439 0.81384 0.76118 0.38020 0.93889 0.76782 0.83782 -0.01568 0.00843 0.19464 1.17418 0.81425 0.72625 0.70674 0.94542 0.86578 0.92680 0.24087 0.14940 0.21351 1.17429 0.81402 0.74259 0.57496 0.91941 0.91304 0.81153 0.13996 0.16799 0.23753 1.17425 0.81411 0.74027 0.56981 0.92011 0.90066 0.83760 0.19262 0.11535 0.24845 1.17436 0.81378 0.76080 0.40835 0.93722 0.85181 0.76878 0.12685 0.18336 0.05786 1.17434 0.81392 0.76521 0.33755 0.95656 0.74051 0.87606 -0.01706 0.00362 0.17848 1.17435 0.81400 0.74891 0.54328 0.90976 0.80551 0.90713 0.16475 0.21051 0.10304 1.17438 0.81392 0.76982 0.33147 0.79964 0.91319 0.85107 0.03019 -0.07485 0.18666 1.17437 0.81390 0.76441 0.33134 0.81293 0.86818 0.87357 0.00942 0.16941 -0.04281 1.17437 0.81413 0.74902 0.54378 0.88149 0.80733 0.92647 0.01336 0.19491 0.14493 1.17431 0.81409 0.74432 0.55305 0.91468 0.83327 0.88989 0.14087 0.24871 0.05631 1.17462 0.81399 0.77652 0.61824 0.71407 0.81276 0.96608 0.06048 0.08125 0.18907 1.17436 0.81431 0.74906 0.68564 0.76261 0.90513 0.96376 0.09911 0.15716 0.21053 0.51459 0.23745 0.50980 0.21209 0.51274 0.26483 0.50771 0.26006 0.51045 0.25237 0.50916 0.27042 0.50646 0.24274 0.50898 0.25566 0.51026 0.22017 0.50688 0.21782 0.48435 0.15459 0.51464 0.23610 0.51572 0.25990 0.51461 0.24253 0.51504 0.24562 0.51434 0.25679 0.46989 0.14434 0.51131 0.26124 0.51122 0.26065 0.51273 0.24333 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 O O O C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H -0.256572 -0.420312 -0.268415 -0.263700 -0.443649 -0.335198 -0.116294 -0.357585 0.234585 0.318167 0.406655 -0.753014 0.138457 -0.763188 -0.495315 -0.513234 -0.083159 0.170821 -0.381224 0.204509 0.225271 -0.249780 -0.369497 -0.207080 -0.521672 0.247954 0.278107 0.222435 0.232235 0.237180 0.220421 0.250791 0.235355 0.269571 0.275299 0.361060 0.249257 0.224373 0.242867 0.239347 0.228879 0.385771 0.227451 0.228125 0.243947 0.00000 -1.97057841e+00 1.07641135e+00 -1.64301501e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -5.0087 2.7360 -0.4176 5.7225 -120.5511 -142.1327 -144.8287 -0.7739 0.5271 4.8690 15.2864 -6.2952 -8.9912 -0.7739 0.5271 4.8690 -199.8295 36.4612 -15.7345 -1.2484 122.0476 24.9444 -24.4636 18.9424 -25.7448 11.7245 -6346.5899 -3861.1889 -842.0152 -213.8797 133.6983 231.8908 147.1594 168.6930 89.2301 -1596.6836 -1337.2625 -856.2633 97.0821 25.7706 3.2718 0 -1185.8430992 9.803E-9 5.677E-5 11.3650853,-4.6803334,-6.6847519,-0.5753918,0.3918515,3.619985 C01 [X(C19H20O6)] -1.9705784 1.0764113 -0.1643015 @ -0.000140389 -0.000188437 0.000212674 0.000030602 -0.000033087 0.000144372 -0.000035431 0.000012386 0.000009273 0.000008383 -0.000028391 -0.000017657 0.000058819 0.000001124 -0.000022714 0.000005435 -0.000047671 0.000109525 -0.000023319 0.000019508 0.000037876 -0.000023739 -0.000033805 -0.000009847 0.000196364 0.000198210 -0.000332605 0.000022207 -0.000019138 0.000005036 -0.000039611 0.000011332 -0.000023736 -0.000016856 -0.000010941 -0.000003941 -0.000041573 0.000079206 -0.000022241 -0.000015646 -0.000022990 0.000009944 0.000011543 0.000023715 -0.000002072 0.000010461 -0.000011474 -0.000024321 -0.000006080 -0.000048232 0.000045439 0.000059609 -0.000059057 -0.000020936 0.000013504 0.000000948 0.000023191 -0.000042389 0.000041896 0.000030830 0.000098714 0.000030911 -0.000148527 0.000000780 -0.000017862 -0.000010012 -0.000029632 0.000009213 0.000064077 0.000012574 0.000014913 0.000010486 -0.000111225 0.000071844 -0.000058412 0.000003329 0.000007547 -0.000001141 0.000001547 0.000006242 -0.000007269 -0.000006758 0.000008288 -0.000004484 0.000007834 0.000001799 -0.000006775 0.000000946 -0.000008315 0.000008680 -0.000000453 -0.000007129 -0.000001708 0.000000975 -0.000001581 -0.000006925 0.000006833 0.000011596 0.000000194 0.000008689 -0.000003206 0.000002369 -0.000007842 -0.000002941 -0.000000041 -0.000004720 0.000000454 -0.000012175 -0.000009000 0.000005211 -0.000004024 0.000001850 0.000003351 0.000004766 0.000015001 -0.000002736 -0.000020343 0.000003274 0.000002688 0.000003592 -0.000005503 -0.000000589 -0.000010244 -0.000044379 0.000021223 0.000000888 0.000008443 -0.000001211 0.000027987 0.000019144 -0.000026526 0.000018155 -0.000002312 -0.000008291 0.000002796 324.1996999999998 AuxInfo=1/0/N:12,14,25,22,19,23,15,16,24,7,11,10,21,13,18,20,8,17,9,5,2,6,3,4,1/CRV:4.3,5.3,6.3,7.3,8.3,11.3,12.3,13.3,14.3,15.3,16.3,18.3/rA:45OOOOOOCCCC3C3CC3CC3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s1s2s7;s8;s8;s7;s1s10;s9;s10;s13;s5s11;s3s15;s11;s4s16s18;s6s17;s19;s21s22;s3s4;s6;s7;s8;s12;s12;s12;s14;s14;s14;s15;s16;s2;s19;s22;s23;s24;s24;s5;s25;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2023 CBGUSER 000146662 EM64L-G09RevD.01 20-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 129 C1[X(C19H20O6)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 324.1996999999998 0 1 AuxInfo=1/0/N:12,14,25,22,19,23,15,16,24,7,11,10,21,13,18,20,8,17,9,5,2,6,3,4,1/CRV:4.3,5.3,6.3,7.3,8.3,11.3,12.3,13.3,14.3,15.3,16.3,18.3/rA:45OOOOOOCCCC3C3CC3CC3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s1s2s7;s8;s8;s7;s1s10;s9;s10;s13;s5s11;s3s15;s11;s4s16s18;s6s17;s19;s21s22;s3s4;s6;s7;s8;s12;s12;s12;s14;s14;s14;s15;s16;s2;s19;s22;s23;s24;s24;s5;s25;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-24266.inp" -scrdir="/scratch/" chk=000146662-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 000146662 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 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 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 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000592 0.000098 0.052037 0.014554 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -7.631140e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2245.1965950756 290 680 290 91 91 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 0 324.1996999999998 AuxInfo=1/0/N:12,14,25,22,19,23,15,16,24,7,11,10,21,13,18,20,8,17,9,5,2,6,3,4,1/CRV:4.3,5.3,6.3,7.3,8.3,11.3,12.3,13.3,14.3,15.3,16.3,18.3/rA:45OOOOOOCCCC3C3CC3CC3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s1s2s7;s8;s8;s7;s1s10;s9;s10;s13;s5s11;s3s15;s11;s4s16s18;s6s17;s19;s21s22;s3s4;s6;s7;s8;s12;s12;s12;s14;s14;s14;s15;s16;s2;s19;s22;s23;s24;s24;s5;s25;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.415858 0.000000 5.590940 6.593336 0.000000 4.908163 6.398514 2.398133 0.000000 5.804443 4.926792 6.480908 7.889748 0.000000 7.859286 7.404816 7.685055 9.435622 2.648606 0.000000 2.475045 2.503169 6.331729 6.525560 3.880816 5.801505 0.000000 2.982784 2.977056 5.094468 5.749537 2.894845 4.908927 1.565508 0.000000 1.499789 1.455662 6.473556 6.175327 5.030577 7.213750 1.555491 2.558007 0.000000 2.487119 3.249450 3.787695 4.215710 4.060991 5.957589 2.560059 1.535913 2.860219 0.000000 4.265936 4.457612 5.354724 6.422990 2.439284 3.683046 2.543974 1.530743 3.903005 2.541094 0.000000 3.855832 3.090561 7.638468 8.011271 3.656473 5.476512 1.541965 2.565530 2.566177 3.914813 3.102021 0.000000 1.412010 3.017754 4.186376 3.759384 5.345268 7.308139 2.861186 2.577216 2.461061 1.422053 3.745363 4.359902 0.000000 2.390032 2.381787 7.858453 7.285712 6.238417 8.315087 2.602109 3.954643 1.521978 4.322617 5.133986 3.074029 3.705257 0.000000 3.769764 4.474472 2.531902 3.643038 4.274756 5.868229 3.890039 2.566528 4.271719 1.428058 2.999131 5.122309 2.454505 5.741879 0.000000 2.389541 4.131565 3.647237 2.522430 6.532252 8.398688 4.273383 3.900818 3.720157 2.494964 4.921191 5.779477 1.424054 4.765400 2.877463 0.000000 5.501944 5.214255 6.064096 7.461537 1.404183 2.360551 3.558013 2.554064 4.929848 3.668867 1.410109 3.594751 4.977929 6.129111 3.857196 6.138612 0.000000 4.187113 5.238219 1.424956 2.325141 5.635879 7.137995 4.968352 3.831500 5.052389 2.421269 4.324939 6.324468 2.776839 6.434856 1.390789 2.450539 5.218848 0.000000 4.609774 5.409734 5.439524 6.409221 3.719068 4.210427 3.212777 2.577180 4.545550 3.107029 1.421015 3.921470 4.076001 5.616493 3.426602 5.067185 2.425334 4.515334 0.000000 3.653708 5.100684 2.326749 1.418514 6.614176 8.285545 5.119018 4.348404 4.833357 2.812714 5.113885 6.595690 2.396244 6.030167 2.448645 1.390980 6.197841 1.413064 5.213081 0.000000 6.724253 6.607313 6.768686 8.355999 2.437113 1.413192 4.755867 3.869533 6.214200 4.858938 2.465336 4.679909 6.163942 7.329264 4.848660 7.242997 1.424529 6.118111 2.805501 7.183901 0.000000 6.002526 6.749715 6.209448 7.421937 4.217102 3.771821 4.491921 3.874742 5.900788 4.439039 2.466172 4.925970 5.448874 6.892960 4.505480 6.348158 2.813194 5.521922 1.407719 6.343488 2.427341 0.000000 6.949245 7.281108 6.847849 8.352598 3.730121 2.518171 5.149320 4.398730 6.636699 5.185708 2.868141 5.261577 6.374999 7.672917 5.135832 7.347675 2.461292 6.264406 2.454457 7.261973 1.405680 1.418465 0.000000 5.941999 7.138357 1.483427 1.488806 7.796515 9.136473 7.175092 6.121695 7.039292 4.664457 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6.219707 6.619473 5.097805 7.045469 8.325179 7.920619 4.856720 7.546481 7.302393 2.502908 0.000000 8.004845 8.366790 7.624868 9.214846 4.618131 2.821720 6.204303 5.492873 7.704797 6.245422 3.962279 6.239062 7.422744 8.694861 6.109347 8.344630 3.459130 7.167848 3.444927 8.195366 2.183183 2.185109 1.094162 9.001440 2.654868 5.961953 5.897036 6.858666 6.877841 5.298155 8.476911 9.661094 8.905711 5.407229 9.281683 8.012631 4.347651 2.507454 0.000000 6.760700 8.125644 2.116326 2.118701 8.568503 9.676458 7.975845 6.932986 7.915694 5.497778 7.237327 9.397435 5.470248 9.142640 4.459936 4.457335 8.067300 3.134927 7.090168 3.131756 8.700027 7.796574 8.588886 1.100315 10.567927 7.949818 7.354951 10.170907 9.679204 9.591066 9.317589 9.150138 10.043298 4.914367 4.940850 7.446806 6.658094 7.952983 9.284060 0.000000 6.398122 7.311465 2.123751 2.122053 8.106599 9.592185 7.674800 6.591132 7.423581 5.165877 7.171056 9.023480 5.131102 8.697750 4.179559 4.171009 7.902260 2.907199 7.381127 2.905530 8.743071 8.267344 8.923115 1.107477 10.637612 7.894886 6.766362 9.854812 9.099636 9.321077 9.084894 8.620454 9.508387 4.673939 4.676488 6.552250 7.064446 8.647392 9.729709 1.842295 0.000000 6.797665 5.848220 7.145846 8.716944 0.994632 2.073567 4.816549 3.877977 5.993509 5.012440 3.247179 4.429234 6.323327 7.151728 5.094982 7.481225 1.955464 6.426182 4.380764 7.485831 2.420360 4.608244 3.822274 8.512028 3.465743 5.435727 3.306119 5.405760 4.274390 3.736381 7.514964 8.018952 7.032719 4.357420 8.455573 5.335510 5.355728 5.683740 4.532990 9.246559 8.795959 0.000000 9.349910 9.109817 9.297257 11.020349 4.640463 2.126227 7.187910 6.551624 8.706987 7.624462 5.159460 6.731480 8.896637 9.629076 7.584333 9.986102 4.085168 8.800641 5.214144 9.905129 2.776277 4.282462 2.917628 10.743983 1.106757 7.212972 6.591452 7.335443 7.111065 5.656955 9.552120 10.657378 9.570871 6.763907 10.949902 8.772456 6.253164 4.829914 2.445197 11.153676 11.315896 4.091060 0.000000 9.411598 9.286679 8.298675 10.263848 4.637640 2.126707 7.530808 6.555529 8.974560 7.346717 5.157367 7.380212 8.703143 10.104376 6.971323 9.618508 4.083428 8.051007 5.210569 9.291475 2.776026 4.280388 2.919121 9.770681 1.106733 7.604625 6.567160 8.158256 7.704442 6.404759 10.105704 11.051781 10.182039 6.014014 10.650234 8.776425 6.242022 4.825705 2.448127 10.104463 10.299951 4.086223 1.810548 0.000000 9.908929 9.353922 9.358771 11.279563 4.492416 2.052011 7.805967 6.954332 9.222159 7.980211 5.725500 7.331314 9.346667 10.271677 7.778142 10.402737 4.411413 8.982066 6.119151 10.201771 3.341613 5.411519 4.005947 10.837196 1.099733 8.057432 6.728654 8.080670 7.461788 6.327529 10.376894 11.246527 10.159381 6.833717 11.423080 8.890128 7.209359 6.119764 3.749733 11.303915 11.255734 3.668334 1.805739 1.805673 0.000000 C19H20O6 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 0 324.1996999999998 AuxInfo=1/0/N:12,14,25,22,19,23,15,16,24,7,11,10,21,13,18,20,8,17,9,5,2,6,3,4,1/CRV:4.3,5.3,6.3,7.3,8.3,11.3,12.3,13.3,14.3,15.3,16.3,18.3/rA:45OOOOOOCCCC3C3CC3CC3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s1s2s7;s8;s8;s7;s1s10;s9;s10;s13;s5s11;s3s15;s11;s4s16s18;s6s17;s19;s21s22;s3s4;s6;s7;s8;s12;s12;s12;s14;s14;s14;s15;s16;s2;s19;s22;s23;s24;s24;s5;s25;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2811496 0.1576523 0.1139968 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= 18145 NPrTT= 93250 LenC2= 15520 LenP2D= 48562. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 290 RedAO= T EigKep= 2.78D-04 NBF= 290 NBsUse= 290 1.00D-06 EigRej= -1.00D+00 NBFU= 290 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= 277 277 277 278 278 MxSgAt= 45 MxSgA2= 45. 1 Closed 1 0 1 -1185.45667437598 -1185.53875811914 -0.082083743157 -1185.79460893554 -0.255850816399 -1185.81908693522 -0.024477999681 -1185.83976439080 -0.020677455580 -1185.84282911958 -0.003064728779 -1185.84296887169 -0.000139752112 -1185.84298670201 -0.000017830314 -1185.84299181098 -0.000005108979 -1185.84314266942 -0.000150858433 -1185.84314334269 -0.000000673277 -1185.84314324875 0.000000093945 -1185.84314349639 -0.000000247639 -1185.84314350501 -0.000000008617 -1185.84314350574 -0.000000000735 -1185.84314350585 -0.000000000110 -1185.84314350587 -0.000000000021 -1185.84314351 17 1.180291326950e+03 -7.261297971421e+03 2.649966905889e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=902825950. IVT= 274900 IEndB= 274900 NGot= 939524096 MDV= 49019087 LenX= 49019087 LenY= 48934546 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= 42195 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= 939523352 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=902564384. 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= 42195 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= 1.81D-14 1.00D-09 XBig12= 4.55D+02 8.33D+00. AX will form 135 AO Fock derivatives at one time. 135 vectors produced by pass 1 Test12= 1.81D-14 1.00D-09 XBig12= 1.56D+02 2.28D+00. 135 vectors produced by pass 2 Test12= 1.81D-14 1.00D-09 XBig12= 8.67D-01 7.34D-02. 135 vectors produced by pass 3 Test12= 1.81D-14 1.00D-09 XBig12= 9.43D-04 2.61D-03. 96 vectors produced by pass 4 Test12= 1.81D-14 1.00D-09 XBig12= 1.31D-07 2.56D-05. 12 vectors produced by pass 5 Test12= 1.81D-14 1.00D-09 XBig12= 7.58D-12 2.31D-07. 3 vectors produced by pass 6 Test12= 1.81D-14 1.00D-09 XBig12= 2.42D-15 3.89D-09. InvSVY: IOpt=1 It= 1 EMax= 3.55D-14 Solved reduced A of dimension 651 with 138 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 227.80 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 276.760 -0.467 238.003 12.202 -0.262 168.647 462.520 15.938 411.913 53.587 -6.114 350.973 (Enter /mnt/data/applications/G09/g09/l716.exe) PT5879S 2017-07-20T17:35:27.000+02:00 -18.81294 -18.80661 -18.80402 -18.79145 -18.77927 -18.76469 -10.01305 -10.00621 -9.97167 -9.96737 -9.96685 -9.96670 -9.96096 -9.96065 -9.91892 -9.91804 -9.91583 -9.91500 -9.91092 -9.90983 -9.90789 -9.90746 -9.90322 -9.88136 -9.87865 -1.02270 -0.99247 -0.97719 -0.96302 -0.93875 -0.91870 -0.79113 -0.78047 -0.74770 -0.71085 -0.69271 -0.68453 -0.68212 -0.65913 -0.64320 -0.62891 -0.60108 -0.57875 -0.56046 -0.55751 -0.55393 -0.53469 -0.51194 -0.50157 -0.49171 -0.47201 -0.46369 -0.45986 -0.45243 -0.44717 -0.42839 -0.42595 -0.41280 -0.41018 -0.40845 -0.39722 -0.39446 -0.39300 -0.37562 -0.37170 -0.36707 -0.35966 -0.35148 -0.34448 -0.34185 -0.33665 -0.33336 -0.33069 -0.32126 -0.31942 -0.31207 -0.31018 -0.30348 -0.30193 -0.30095 -0.29979 -0.29638 -0.28223 -0.27908 -0.27383 -0.23887 -0.23143 -0.21439 -0.20551 -0.18990 -0.17092 -0.03971 -0.03627 -0.02913 -0.01573 0.01120 0.03105 0.04634 0.05655 0.06785 0.07571 0.07991 0.08303 0.09218 0.09314 0.09581 0.10419 0.10793 0.11302 0.12356 0.12814 0.13502 0.13636 0.14183 0.14376 0.15183 0.15330 0.15547 0.16315 0.16412 0.16648 0.17663 0.17952 0.18185 0.18573 0.18690 0.19354 0.19940 0.20639 0.21380 0.21778 0.22081 0.22583 0.23054 0.23687 0.24137 0.24566 0.24966 0.25972 0.26762 0.26920 0.27539 0.27980 0.28451 0.28885 0.29259 0.29464 0.30029 0.30871 0.31162 0.31742 0.32333 0.32922 0.34462 0.34937 0.35843 0.36209 0.36785 0.36891 0.37815 0.38020 0.38745 0.39066 0.39460 0.39801 0.40489 0.40955 0.41194 0.42212 0.42401 0.42975 0.44124 0.44441 0.45505 0.45675 0.46744 0.47273 0.48632 0.48871 0.49393 0.50335 0.51926 0.52008 0.52654 0.53455 0.55310 0.56289 0.58227 0.58701 0.59209 0.59702 0.61158 0.62245 0.63031 0.64624 0.65851 0.66429 0.68556 0.69512 0.71621 0.72521 0.73409 0.74768 0.76060 0.76907 0.77421 0.78623 0.79779 0.80487 0.80856 0.82691 0.83385 0.84187 0.84990 0.85475 0.87155 0.90213 0.91380 0.91647 0.93143 0.95389 0.95981 0.96591 0.97366 0.97786 0.99357 0.99916 1.00861 1.02939 1.03207 1.04041 1.04742 1.06527 1.07812 1.08506 1.09624 1.10116 1.10782 1.11646 1.12609 1.13034 1.14788 1.16828 1.18158 1.18576 1.19956 1.20951 1.21762 1.22068 1.22909 1.26635 1.30423 1.31535 1.34717 1.37294 1.38451 1.44583 1.47256 1.57660 1.70014 1.74827 1.76380 1.78302 1.79300 1.89280 22.28528 22.37343 22.46199 22.49779 22.49826 22.54500 22.55697 22.57790 22.61004 22.62829 22.64510 22.65579 22.67620 22.68821 22.71033 22.72526 22.74822 22.78766 22.79595 41.52725 41.52859 41.54477 41.54802 41.55588 41.61318 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 O O O C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H -0.256503 -0.420268 -0.268416 -0.263732 -0.443632 -0.335150 -0.115605 -0.357859 0.234229 0.318109 0.406809 -0.753174 0.138475 -0.763170 -0.495408 -0.513330 -0.083207 0.170820 -0.381301 0.204611 0.225133 -0.249742 -0.369471 -0.206976 -0.521659 0.247864 0.278116 0.222450 0.232247 0.237204 0.220409 0.250783 0.235338 0.269574 0.275340 0.361078 0.249291 0.224359 0.242881 0.239322 0.228862 0.385774 0.227458 0.228127 0.243938 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 O O O O O O C C C C C C C C C C C C C C C C C C C -0.256503 -0.059191 -0.268416 -0.263732 -0.057858 -0.335150 0.132260 -0.079743 0.234229 0.318109 0.406809 -0.061273 0.138475 -0.056640 -0.225834 -0.237990 -0.083207 0.170820 -0.132010 0.204611 0.225133 -0.025383 -0.126589 0.261209 0.177862 0.00000 -1.97277387e+00 -1.05953365e+00 2.31873272e-01 2.76759684e+02 -4.66875381e-01 2.38003317e+02 1.22017401e+01 -2.61685877e-01 1.68646760e+02 -0.0006 0.0001 0.0003 2.3523 5.9751 7.7309 23.6056 30.6752 42.1747 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 23.4056 30.6492 42.1707 64.1465 81.9281 89.8886 102.6055 136.0674 141.0275 162.3719 168.4002 180.2072 199.5639 206.3108 212.3649 221.8417 243.6717 257.9134 269.0751 290.9643 300.3181 313.0408 326.5109 335.0032 340.6522 356.1187 397.2709 428.5231 443.7218 477.6368 498.6443 501.6770 505.7021 526.4185 544.8416 551.4987 567.6434 596.7205 601.2984 646.8664 675.0081 682.4508 695.0781 702.2875 725.9744 736.8446 760.6005 778.7586 782.1534 808.0967 810.4663 837.2666 838.5013 855.1378 871.5344 883.9297 889.4184 908.5138 946.6103 956.0131 973.0412 1007.9790 1025.2238 1043.2567 1049.6907 1072.5445 1073.2254 1085.9700 1103.2877 1118.5455 1129.4051 1132.0282 1143.7941 1152.8362 1159.3892 1176.8402 1183.7351 1204.4988 1218.0119 1219.6673 1243.1831 1252.2459 1265.1776 1272.8778 1292.2840 1327.7428 1343.2033 1359.3403 1360.4826 1390.7210 1395.9870 1401.4048 1409.0508 1420.9583 1436.5421 1456.0370 1464.1269 1465.3195 1466.2901 1467.1367 1471.0553 1475.7839 1484.1980 1485.2101 1487.7652 1598.3652 1620.2841 1625.3611 1629.9241 2965.8468 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