Gaussian 09 GINC-KIMIK2019 CBGUSER 000294350 EM64L-G09RevD.01 23-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 336.21039999999977 0 1 AuxInfo=1/0/N:26,24,25,23,9,16,14,8,21,18,15,13,11,10,7,22,19,20,17,12,1,3,6,4,5,2/CRV:6.3,7.3,9.3,10.3,11.3,12.3,13.3,14.3,16.3,17.3,18.3,19.3,20.3,22.1/rA:50OOO1OOOCCCC3C3C3C3C3C3C3C3C3C3C3C3C3CCCCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s8;s7;s9;s1s3s7;s10;s10;s11;s11;s2s13;s14;s4s17s18;s5s15;s16;s6s20s21;s2;s4;s5;s6;s7;s8;s8;s9;s9;s13;s14;s15;s16;s18;s21;s1;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-25868.inp" -scrdir="/scratch/" chk=000294350.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 000294350 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 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 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 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 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 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 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 R49 R50 R51 1 1 2 2 3 4 4 5 5 6 6 7 7 7 7 8 8 8 9 9 9 10 10 11 11 13 13 14 14 15 15 16 16 17 18 18 20 21 21 23 23 23 24 24 24 25 25 25 26 26 26 12 38 17 23 12 19 24 20 25 22 26 8 10 12 27 9 28 29 11 30 31 13 14 15 16 17 32 18 33 20 34 21 35 19 19 36 22 22 37 39 40 41 42 43 44 45 46 47 48 49 50 1.377 0.9946 1.3878 1.4553 1.2063 1.3889 1.4555 1.3874 1.4547 1.3919 1.4549 1.5425 1.5127 1.518 1.1258 1.5346 1.1108 1.109 1.5048 1.1118 1.1088 1.4021 1.4029 1.4023 1.4039 1.3979 1.0945 1.3969 1.0893 1.3991 1.0892 1.3965 1.0885 1.4144 1.3992 1.0898 1.413 1.3991 1.0895 1.0953 1.0959 1.0935 1.0961 1.0933 1.095 1.0964 1.0935 1.0949 1.0949 1.0931 1.0957 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 12 17 19 20 22 8 8 8 10 10 12 7 7 7 9 9 28 8 8 8 11 11 30 7 7 13 9 9 15 1 1 3 10 10 17 10 10 18 11 11 20 11 11 21 2 2 13 14 14 19 4 4 17 5 5 15 16 16 22 6 6 20 2 2 2 39 39 40 4 4 4 42 42 43 5 5 5 45 45 46 6 6 6 48 48 49 1 2 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 13 13 13 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 23 23 23 24 24 24 24 24 24 25 25 25 25 25 25 26 26 26 26 26 26 38 23 24 25 26 10 12 27 12 27 27 9 28 29 28 29 29 11 30 31 30 31 31 13 14 14 15 16 16 3 7 7 17 32 32 18 33 33 20 34 34 21 35 35 13 19 19 19 36 36 17 18 18 15 22 22 22 37 37 20 21 21 39 40 41 40 41 41 42 43 44 43 44 44 45 46 47 46 47 47 48 49 50 49 50 50 112.9621 114.0997 113.8804 114.5401 113.3941 111.9604 108.7156 108.819 109.734 109.5753 107.944 111.5455 109.9011 109.812 109.9503 109.7317 105.7362 110.4538 109.9386 110.3326 110.2685 110.6087 105.1165 120.4485 119.3749 120.1587 119.7749 120.2614 119.9587 119.9104 109.133 130.9509 119.5643 121.1607 119.2718 120.4774 120.2718 119.2481 119.6574 121.2653 119.0772 120.5915 119.9929 119.4145 116.6364 123.0311 120.1706 119.6467 121.1441 119.2092 123.0621 116.8257 119.9631 116.1539 123.5224 120.1526 119.6333 121.1824 119.1842 122.6961 117.1847 119.9803 102.1027 110.9158 109.0321 111.7677 111.2963 111.346 110.7904 109.1171 102.1646 111.2824 111.7342 111.3835 111.0594 108.8639 102.1836 111.2094 111.7456 111.416 102.2385 109.3602 110.5194 111.3386 111.7194 111.3013 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 38 38 23 23 17 17 17 24 24 19 19 19 25 25 20 20 20 26 26 22 22 22 10 10 10 12 12 12 27 27 27 8 8 12 12 27 27 8 8 10 10 27 27 7 7 7 28 28 28 29 29 29 8 8 30 30 31 31 7 7 14 14 7 7 13 13 9 9 16 16 9 9 15 15 10 10 32 32 10 10 33 33 11 11 34 34 11 11 35 35 2 2 13 13 14 14 36 36 5 5 15 15 16 16 37 37 1 1 2 2 2 2 2 4 4 4 4 4 5 5 5 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 8 8 8 8 8 8 8 8 8 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 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 20 20 20 20 21 21 21 21 12 12 17 17 23 23 23 19 19 24 24 24 20 20 25 25 25 22 22 26 26 26 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 12 12 12 12 12 12 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 20 20 20 20 21 21 21 21 19 19 19 19 19 19 19 19 22 22 22 22 22 22 22 22 3 7 13 19 39 40 41 17 18 42 43 44 15 22 45 46 47 20 21 48 49 50 9 28 29 9 28 29 9 28 29 13 14 13 14 13 14 1 3 1 3 1 3 11 30 31 11 30 31 11 30 31 15 16 15 16 15 16 17 32 17 32 18 33 18 33 20 34 20 34 21 35 21 35 2 19 2 19 19 36 19 36 5 22 5 22 22 37 22 37 4 18 4 18 4 17 4 17 6 21 6 21 6 20 6 20 1.4986 -179.2767 120.6 -64.026 173.0298 53.8219 -69.1373 -65.203 119.2454 54.2358 -68.6186 173.3815 124.5975 -60.1614 52.3554 -70.4124 171.6491 -69.4665 114.8241 175.1634 -66.7455 56.118 -64.9906 57.2226 173.1352 173.6099 -64.1769 51.7357 56.2798 178.493 -65.5944 -69.588 108.879 51.2229 -130.3101 169.579 -11.954 -125.7173 53.3929 111.5303 -69.3595 -7.8312 171.279 179.9921 58.0811 -57.4034 57.8072 -64.1038 -179.5883 -58.0873 -179.9983 64.5172 -85.253 93.9301 36.4634 -144.3536 152.3042 -28.5127 178.8388 -1.8155 0.3839 179.7296 -179.5862 1.009 -1.1147 179.4804 179.9448 -0.0091 0.7592 -179.1947 179.2942 -0.3183 -1.5242 178.8633 176.4086 0.8944 -2.9496 -178.4638 0.5469 -179.3986 179.9578 0.0123 176.165 0.7529 -3.8801 -179.2922 0.7508 -179.3438 -179.6345 0.2709 7.9055 -176.6769 -176.8779 -1.4602 176.4299 0.7328 -3.6235 -179.3206 7.8221 -176.5843 -177.1186 -1.5249 176.5999 0.7681 -3.3074 -179.1392 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 253 300 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 50 50 50 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= 20910 NPrTT= 106648 LenC2= 16654 LenP2D= 50560. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 308 RedAO= T EigKep= 4.17D-04 NBF= 308 NBsUse= 308 1.00D-06 EigRej= -1.00D+00 NBFU= 308 Using GEDIIS/GDIIS optimizer. local minimum Step number 16 out of a maximum of 253 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00102 0.00167 0.00327 0.00363 0.00418 0.00597 0.00944 0.00960 0.00963 0.01499 0.01514 0.01545 0.01763 0.01874 0.01926 0.01989 0.01994 0.02003 0.02043 0.02053 0.02071 0.02080 0.02090 0.02093 0.02102 0.02108 0.02118 0.02125 0.02214 0.02265 0.03490 0.03637 0.03816 0.04172 0.04174 0.04504 0.04741 0.05121 0.05433 0.06347 0.08300 0.09228 0.10042 0.10045 0.10048 0.10074 0.10582 0.10600 0.10663 0.10667 0.12194 0.12799 0.15325 0.15865 0.15929 0.15984 0.15990 0.15998 0.15999 0.15999 0.16000 0.16000 0.16001 0.16003 0.16007 0.16012 0.16056 0.16083 0.16158 0.16184 0.16477 0.17282 0.18234 0.21748 0.22072 0.22381 0.22391 0.23079 0.23501 0.23564 0.23642 0.24593 0.24634 0.24799 0.24954 0.24991 0.25000 0.25020 0.25131 0.25651 0.25713 0.28355 0.29202 0.30119 0.31098 0.31354 0.31967 0.32417 0.32525 0.32592 0.32734 0.32784 0.33016 0.34105 0.34141 0.34164 0.34217 0.34238 0.34252 0.34255 0.34302 0.34316 0.34403 0.34432 0.34447 0.34629 0.34837 0.34862 0.34890 0.34905 0.34996 0.37560 0.37742 0.38405 0.40242 0.41684 0.41777 0.42812 0.42912 0.44427 0.45017 0.45288 0.45428 0.45812 0.45850 0.46065 0.46316 0.47511 0.48117 0.48422 0.48657 0.49425 0.51820 0.93474 RFO step: Lambda=-5.10623889D-09. 1 2 0.00031537 0.00000005 0.00000003 0.00000001 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 2.64986 1.88330 2.67366 2.80082 2.36415 2.67283 2.80241 2.67735 2.80036 2.67660 2.80032 2.94401 2.90238 2.88253 2.08739 2.93124 2.08865 2.09287 2.87629 2.09106 2.09346 2.67797 2.67654 2.67906 2.67997 2.66301 2.07029 2.66839 2.07094 2.66360 2.07170 2.66919 2.07210 2.69604 2.66505 2.06859 2.69368 2.66528 2.06906 2.07972 2.08787 2.09099 2.08759 2.09086 2.07978 2.08807 2.09118 2.08012 2.08016 2.09135 2.08813 1.90415 2.00205 2.00053 1.99705 1.99839 1.97006 1.90900 1.90838 1.90944 1.89152 1.87289 1.96499 1.90505 1.90502 1.92090 1.90637 1.85841 1.95354 1.89915 1.90226 1.92425 1.91740 1.86494 2.10676 2.09947 2.07658 2.10134 2.11625 2.06485 2.12711 1.94677 2.20930 2.10717 2.11460 2.06139 2.10404 2.09060 2.08845 2.11671 2.11028 2.05616 2.10948 2.08716 2.08644 2.06119 2.12714 2.09389 2.10198 2.11868 2.06246 2.13379 2.06689 2.08178 2.06322 2.12771 2.09140 2.10237 2.11960 2.06113 2.13313 2.06870 2.08065 1.83895 1.93832 1.92035 1.93103 1.91725 1.91672 1.93761 1.91896 1.83951 1.91672 1.93149 1.91835 1.93721 1.91996 1.84040 1.91643 1.93057 1.91811 1.84022 1.92067 1.93746 1.91805 1.93046 1.91586 0.03110 -3.10542 2.06189 -1.12691 3.09895 1.00744 -1.11849 -1.12078 2.06206 0.99218 -1.13234 3.08420 2.05305 -1.13291 1.00570 -1.11887 3.09694 -1.12862 2.05377 3.09888 -1.11675 1.00774 -1.08990 1.04861 3.07329 3.06315 -1.08153 0.94316 1.01693 -3.12774 -1.10305 -1.10292 2.00882 1.02696 -2.14448 3.06383 -0.10761 -2.36190 0.78505 1.75516 -1.38107 -0.29345 2.85350 -3.13778 1.01441 -1.01329 1.01584 -1.11516 3.14033 -1.01856 3.13363 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0.00001 -0.00002 0.00002 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00002 0.00000 0.00000 0.00000 -0.00002 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00003 -0.00003 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00004 -0.00005 0.00001 0.00000 0.00000 0.00001 -0.00002 0.00003 -0.00001 0.00004 -0.00006 0.00002 0.00000 0.00000 0.00000 -0.00002 0.00003 -0.00001 0.00001 -0.00001 0.00002 -0.00001 -0.00001 -0.00001 0.00000 0.00002 0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00003 0.00000 -0.00002 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00001 0.00000 -0.00001 -0.00002 -0.00002 -0.00030 -0.00024 0.00012 0.00013 0.00013 -0.00008 -0.00005 0.00008 0.00008 0.00008 -0.00011 0.00001 0.00024 0.00025 0.00023 -0.00033 -0.00019 0.00011 0.00011 0.00010 -0.00004 -0.00003 -0.00004 -0.00005 -0.00005 -0.00005 -0.00003 -0.00002 -0.00003 -0.00025 -0.00029 -0.00026 -0.00031 -0.00027 -0.00031 0.00017 0.00017 0.00020 0.00019 0.00018 0.00018 -0.00001 -0.00002 -0.00001 -0.00001 -0.00002 -0.00002 0.00000 -0.00001 -0.00001 0.00019 0.00014 0.00020 0.00015 0.00018 0.00014 -0.00004 -0.00006 0.00000 -0.00002 0.00009 0.00008 0.00005 0.00004 0.00002 0.00001 0.00006 0.00005 0.00001 0.00001 -0.00004 -0.00003 -0.00001 -0.00007 0.00001 -0.00005 -0.00003 -0.00003 -0.00002 -0.00003 0.00006 -0.00005 0.00007 -0.00004 0.00000 -0.00003 -0.00001 -0.00003 0.00005 0.00002 0.00011 0.00008 -0.00007 -0.00004 -0.00006 -0.00003 0.00003 -0.00011 0.00015 0.00001 -0.00012 0.00001 -0.00009 0.00004 2.64988 1.88330 2.67365 2.80080 2.36413 2.67281 2.80241 2.67734 2.80034 2.67658 2.80031 2.94401 2.90237 2.88257 2.08738 2.93124 2.08866 2.09287 2.87630 2.09106 2.09346 2.67798 2.67655 2.67906 2.67998 2.66301 2.07030 2.66840 2.07095 2.66360 2.07170 2.66920 2.07210 2.69605 2.66506 2.06859 2.69369 2.66528 2.06907 2.07972 2.08788 2.09100 2.08760 2.09087 2.07978 2.08808 2.09119 2.08012 2.08016 2.09136 2.08814 1.90416 2.00203 2.00058 1.99703 1.99843 1.97003 1.90899 1.90841 1.90948 1.89152 1.87286 1.96500 1.90504 1.90502 1.92090 1.90636 1.85841 1.95356 1.89915 1.90226 1.92424 1.91738 1.86494 2.10677 2.09946 2.07658 2.10134 2.11625 2.06484 2.12714 1.94673 2.20930 2.10717 2.11460 2.06139 2.10404 2.09060 2.08845 2.11670 2.11028 2.05616 2.10949 2.08715 2.08644 2.06123 2.12709 2.09390 2.10198 2.11867 2.06246 2.13377 2.06691 2.08177 2.06327 2.12765 2.09142 2.10237 2.11960 2.06113 2.13310 2.06874 2.08063 1.83896 1.93831 1.92038 1.93102 1.91725 1.91671 1.93761 1.91898 1.83951 1.91671 1.93149 1.91835 1.93719 1.91999 1.84040 1.91642 1.93057 1.91811 1.84021 1.92068 1.93747 1.91804 1.93047 1.91585 0.03109 -3.10544 2.06159 -1.12715 3.09907 1.00757 -1.11837 -1.12086 2.06201 0.99226 -1.13226 3.08428 2.05294 -1.13290 1.00594 -1.11862 3.09717 -1.12895 2.05357 3.09899 -1.11664 1.00785 -1.08994 1.04857 3.07325 3.06310 -1.08157 0.94311 1.01690 -3.12777 -1.10309 -1.10317 2.00853 1.02670 -2.14478 3.06356 -0.10792 -2.36173 0.78522 1.75536 -1.38088 -0.29327 2.85368 -3.13779 1.01439 -1.01330 1.01582 -1.11518 3.14032 -1.01857 3.13361 1.10593 -1.36651 1.73284 0.75007 -2.43377 2.80089 -0.38295 3.11457 -0.03460 0.00249 3.13649 -3.13341 0.02327 -0.02119 3.13549 3.10559 -0.02704 0.00501 -3.12761 -3.12470 0.03256 -0.02449 3.13277 3.12717 0.03180 -0.00706 -3.10243 0.00535 -3.12324 3.13188 0.00328 3.12835 0.03006 -0.02194 -3.12023 0.00867 -3.11917 3.13461 0.00676 0.04233 -3.14089 3.13591 -0.04731 3.13046 0.02889 -0.02372 -3.12529 0.04051 3.14090 3.13716 -0.04564 3.12851 0.02660 -0.02638 -3.12829 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000017 0.000003 0.001449 0.000315 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.001349e-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 R48 R49 R50 R51 1 1 2 2 3 4 4 5 5 6 6 7 7 7 7 8 8 8 9 9 9 10 10 11 11 13 13 14 14 15 15 16 16 17 18 18 20 21 21 23 23 23 24 24 24 25 25 25 26 26 26 12 38 17 23 12 19 24 20 25 22 26 8 10 12 27 9 28 29 11 30 31 13 14 15 16 17 32 18 33 20 34 21 35 19 19 36 22 22 37 39 40 41 42 43 44 45 46 47 48 49 50 1.4022 0.9966 1.4148 1.4821 1.2511 1.4144 1.483 1.4168 1.4819 1.4164 1.4819 1.5579 1.5359 1.5254 1.1046 1.5511 1.1053 1.1075 1.5221 1.1065 1.1078 1.4171 1.4164 1.4177 1.4182 1.4092 1.0956 1.4121 1.0959 1.4095 1.0963 1.4125 1.0965 1.4267 1.4103 1.0947 1.4254 1.4104 1.0949 1.1005 1.1049 1.1065 1.1047 1.1064 1.1006 1.105 1.1066 1.1008 1.1008 1.1067 1.105 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 12 17 19 20 22 8 8 8 10 10 12 7 7 7 9 9 28 8 8 8 11 11 30 7 7 13 9 9 15 1 1 3 10 10 17 10 10 18 11 11 20 11 11 21 2 2 13 14 14 19 4 4 17 5 5 15 16 16 22 6 6 20 2 2 2 39 39 40 4 4 4 42 42 43 5 5 5 45 45 46 6 6 6 48 48 49 1 2 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 13 13 13 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 23 23 23 24 24 24 24 24 24 25 25 25 25 25 25 26 26 26 26 26 26 38 23 24 25 26 10 12 27 12 27 27 9 28 29 28 29 29 11 30 31 30 31 31 13 14 14 15 16 16 3 7 7 17 32 32 18 33 33 20 34 34 21 35 35 13 19 19 19 36 36 17 18 18 15 22 22 22 37 37 20 21 21 39 40 41 40 41 41 42 43 44 43 44 44 45 46 47 46 47 47 48 49 50 49 50 50 109.0996 114.7088 114.6222 114.4227 114.4991 112.8763 109.3779 109.3423 109.4029 108.3758 107.3085 112.5854 109.1511 109.1495 110.0596 109.2269 106.4791 111.9295 108.8132 108.9914 110.2512 109.8588 106.8532 120.7082 120.2906 118.9795 120.3979 121.2521 118.3072 121.8743 111.5415 126.5835 120.7321 121.1577 118.1088 120.5524 119.7826 119.6594 121.2787 120.9103 117.8091 120.8643 119.5856 119.5441 118.0973 121.8764 119.9711 120.4348 121.3912 118.17 122.2572 118.424 119.2772 118.2139 121.909 119.8285 120.457 121.4443 118.0941 122.2191 118.528 119.2122 105.3641 111.0576 110.028 110.6396 109.8506 109.8197 111.0166 109.9485 105.396 109.8199 110.6662 109.9136 110.9939 110.0058 105.447 109.8034 110.6138 109.8998 105.4366 110.0461 111.0082 109.8962 110.6075 109.7706 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 38 38 23 23 17 17 17 24 24 19 19 19 25 25 20 20 20 26 26 22 22 22 10 10 10 12 12 12 27 27 27 8 8 12 12 27 27 8 8 10 10 27 27 7 7 7 28 28 28 29 29 29 8 8 30 30 31 31 7 7 14 14 7 7 13 13 9 9 16 16 9 9 15 15 10 10 32 32 10 10 33 33 11 11 34 34 11 11 35 35 2 2 13 13 14 14 36 36 5 5 15 15 16 16 37 1 1 2 2 2 2 2 4 4 4 4 4 5 5 5 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 8 8 8 8 8 8 8 8 8 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 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 20 20 20 20 21 21 21 12 12 17 17 23 23 23 19 19 24 24 24 20 20 25 25 25 22 22 26 26 26 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 12 12 12 12 12 12 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 20 20 20 20 21 21 21 21 19 19 19 19 19 19 19 19 22 22 22 22 22 22 22 3 7 13 19 39 40 41 17 18 42 43 44 15 22 45 46 47 20 21 48 49 50 9 28 29 9 28 29 9 28 29 13 14 13 14 13 14 1 3 1 3 1 3 11 30 31 11 30 31 11 30 31 15 16 15 16 15 16 17 32 17 32 18 33 18 33 20 34 20 34 21 35 21 35 2 19 2 19 19 36 19 36 5 22 5 22 22 37 22 37 4 18 4 18 4 17 4 17 6 21 6 21 6 20 6 1.7821 -177.9277 118.1377 -64.5674 177.557 57.7221 -64.0848 -64.2162 118.1475 56.8475 -64.8785 176.7115 117.6313 -64.9109 57.6223 -64.1065 177.4419 -64.6654 117.6723 177.5528 -63.9851 57.7393 -62.4469 60.0807 176.0868 175.5055 -61.9669 54.0392 58.266 -179.2064 -63.2004 -63.1929 115.097 58.8407 -122.8695 175.5446 -6.1655 -135.3267 44.9803 100.5635 -79.1296 -16.8135 163.4934 -179.7817 58.1213 -58.057 58.2032 -63.8939 179.9278 -58.3594 179.5435 63.3653 -78.306 99.276 42.9645 -139.4535 160.4689 -21.949 178.4543 -1.9792 0.1423 179.7088 -179.5362 1.3287 -1.2169 179.6479 177.9358 -1.5498 0.2836 -179.202 -179.0324 1.8648 -1.4012 179.496 179.1743 1.8259 -0.4052 -177.7535 0.3084 -178.9465 179.4445 0.1897 179.2375 1.7251 -1.2614 -178.7739 0.4969 -178.7137 179.6001 0.3895 2.4224 -179.9608 179.6678 -2.7154 179.3658 1.6574 -1.3557 -179.0642 2.3199 179.9667 179.7376 -2.6156 179.2574 1.5233 -1.5061 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 0 0 0 336.21039999999977 AuxInfo=1/0/N:26,24,25,23,9,16,14,8,21,18,15,13,11,10,7,22,19,20,17,12,1,3,6,4,5,2/CRV:6.3,7.3,9.3,10.3,11.3,12.3,13.3,14.3,16.3,17.3,18.3,19.3,20.3,22.1/rA:50OOO1OOOCCCC3C3C3C3C3C3C3C3C3C3C3C3C3CCCCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s8;s7;s9;s1s3s7;s10;s10;s11;s11;s2s13;s14;s4s17s18;s5s15;s16;s6s20s21;s2;s4;s5;s6;s7;s8;s8;s9;s9;s13;s14;s15;s16;s18;s21;s1;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.188166 0.000000 2.237857 4.898175 0.000000 7.159649 2.932946 6.704039 0.000000 8.931763 7.703115 7.753970 8.772897 0.000000 9.632243 10.068572 8.858329 11.041044 2.935427 0.000000 2.360222 4.900015 2.481873 5.698637 6.887139 7.905457 0.000000 3.481139 5.389264 3.039194 6.422417 5.506734 6.388297 1.542477 0.000000 4.690378 5.906181 4.529412 6.389930 4.878288 5.697202 2.544193 1.534625 0.000000 3.351134 3.660652 3.145087 4.187017 7.012298 8.502337 1.512670 2.532296 3.074188 0.000000 5.873671 6.780463 5.438427 7.464781 3.657676 4.192658 3.872030 2.496682 1.504786 4.439145 0.000000 1.377027 5.122643 1.206308 6.413103 7.757532 8.719600 1.517965 2.487177 3.861032 2.478512 4.981065 0.000000 4.080155 2.370554 3.102291 3.726648 6.884171 8.739817 2.530574 3.184606 3.870897 1.402133 4.982243 2.970473 0.000000 4.151446 4.181945 4.449363 3.659957 7.632154 9.102647 2.517582 3.519696 3.541967 1.402905 4.975060 3.627472 2.431175 0.000000 6.758795 6.487178 5.905297 7.370052 2.365044 3.726828 4.653350 3.279170 2.515289 4.919648 1.402316 5.675472 5.102247 5.523527 0.000000 6.397921 8.134503 6.216358 8.779036 4.180069 3.665349 4.719964 3.366206 2.522795 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7.136167 2.802753 7.443823 7.436680 7.717909 2.437206 2.416525 8.269630 8.537723 8.799608 1.413015 1.399063 0.000000 7.455744 1.455267 6.092943 3.065144 7.321832 9.934996 5.893644 6.115975 6.370803 4.640782 7.029133 6.312589 3.438219 5.009972 6.481566 8.426670 2.386025 4.369252 3.061041 7.499955 9.238983 8.833717 0.000000 7.590152 3.081424 7.079051 1.455486 9.933226 12.261136 6.492989 7.366397 7.553910 5.009335 8.669651 6.926716 4.371405 4.628859 8.570135 9.989303 3.068208 3.429852 2.384133 9.813926 11.077069 11.001287 3.372198 0.000000 9.558749 8.391480 8.180592 9.809835 1.454707 3.016389 7.706253 6.280238 5.920272 7.936900 4.669065 8.361589 7.681183 8.719301 3.466767 5.021035 8.255670 9.245193 9.037352 2.391144 4.363175 3.044874 8.016495 10.867779 0.000000 10.722722 10.631271 9.965298 11.364599 3.145823 1.454942 8.831614 7.363963 6.468159 9.257675 4.999071 9.780510 9.474556 9.710080 4.382357 4.598473 10.124864 10.360924 10.565457 3.090578 3.396008 2.379557 10.326018 12.643302 3.385431 0.000000 2.333106 5.788889 3.310222 6.147711 7.495919 8.232721 1.125789 2.183337 2.753398 2.167188 4.150652 2.150490 3.445341 2.593954 5.165109 4.775123 4.583164 3.986777 4.799851 6.453259 6.149384 6.876035 6.777831 6.980522 8.394379 9.135038 0.000000 4.006390 4.825028 2.878310 6.286131 4.997443 6.234890 2.186218 1.110791 2.179954 2.766601 2.731397 2.765232 2.894019 3.947029 3.030553 3.773269 4.125687 4.933169 5.009936 4.208088 4.782365 4.964731 5.466080 7.167111 5.640867 7.212795 3.109194 0.000000 3.420169 6.349457 3.153336 7.498609 5.802153 6.213521 2.183708 1.108969 2.175783 3.483322 2.729493 2.661519 4.144618 4.459010 3.670414 3.154067 5.472462 5.722108 6.150164 4.689613 4.308555 4.962383 7.119088 8.395966 6.419364 7.336221 2.551577 1.769699 0.000000 5.106205 5.219003 4.843962 5.427147 4.904983 6.185847 2.777896 2.180591 1.111840 2.712110 2.158645 4.202124 3.402482 2.943927 2.686354 3.370512 4.134540 3.782416 4.307900 4.050921 4.536500 4.806972 5.561232 6.666699 6.073935 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2.176790 5.528518 4.425551 5.092666 1.089232 3.425323 5.008503 5.623810 5.592262 2.150576 3.904171 3.418344 5.435825 7.669334 3.663681 5.128480 5.178781 2.867397 3.983651 2.529007 3.746381 4.396889 5.519866 0.000000 6.031825 8.566454 6.215397 9.080503 5.268350 4.531147 4.614709 3.465635 2.729788 5.613442 2.164118 5.566786 6.482551 6.018825 3.415908 1.088466 7.565477 7.182047 7.885172 3.884115 2.151266 3.400438 8.998413 10.265845 6.082925 5.469398 4.435473 4.131460 3.072101 3.693228 2.460956 6.546453 5.680071 4.327702 0.000000 6.125955 4.609725 6.434910 2.574921 8.796639 10.517007 4.687513 5.582505 5.297497 3.424448 6.589496 5.707489 3.905622 2.171048 6.941519 7.686800 3.419557 1.089775 2.152619 8.275579 8.908478 9.169581 5.104623 3.615576 10.001027 10.887361 4.670581 5.901954 6.568186 4.437081 5.286226 4.999892 2.492761 6.370561 7.727375 0.000000 8.252906 10.131904 8.043584 10.856604 4.612816 2.582965 6.805920 5.416475 4.692022 7.705090 3.426046 7.641848 8.320047 8.200105 3.904483 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6.375778 3.476085 5.073951 5.393001 7.468622 2.753096 4.621423 3.519426 6.335031 8.180868 7.699023 1.106503 4.436217 6.967110 8.937124 6.584552 4.967498 6.643585 4.731544 6.476513 3.557206 6.088609 4.323653 8.139683 5.397460 9.270384 8.063327 1.806254 1.809437 0.000000 7.321146 2.415136 6.743072 2.143517 9.850181 12.244093 6.478110 7.289450 7.646986 5.042143 8.713774 6.710133 4.116664 4.973946 8.549905 10.078290 2.836407 3.971479 2.712875 9.759476 11.129548 10.999101 2.944716 1.104706 10.647449 12.582301 7.107873 6.944429 8.289873 6.811629 8.184482 4.628503 5.959026 7.609877 10.414989 4.405142 12.168491 7.644820 3.204875 2.694213 3.979144 0.000000 7.111860 3.772992 7.121548 2.131438 10.870307 13.019455 6.532690 7.613015 7.915712 5.096410 9.173078 6.811599 4.629683 4.609232 9.269420 10.445732 3.526627 3.482119 2.756950 10.578160 11.627354 11.698664 4.439497 1.106436 11.772550 13.402348 6.906872 7.521575 8.580213 7.104760 8.223156 5.394054 5.380824 8.452025 10.606150 3.553873 12.605358 7.482172 4.916412 3.982280 5.339617 1.809267 0.000000 8.560311 3.906775 8.269816 2.068112 10.810884 13.158509 7.607949 8.442138 8.539748 6.090014 9.623357 8.054692 5.416160 5.627454 9.505468 10.953016 4.063673 4.332745 3.330755 10.709672 12.016368 11.916334 3.950028 1.100572 11.758786 13.354609 8.069714 8.229150 9.489252 7.593449 8.950979 6.117373 6.466936 8.598537 11.246822 4.328480 13.033316 8.981244 4.266021 3.196398 4.906883 1.813783 1.806924 0.000000 9.997702 9.267627 8.412635 11.088532 2.142475 2.426224 8.188906 6.673955 6.361607 8.679480 4.992757 8.755504 8.438249 9.643418 3.970112 5.029710 9.195232 10.330777 10.145911 2.715177 4.120488 2.837709 9.034849 12.058671 1.104957 2.965466 8.806824 6.137818 6.603567 6.715875 7.145563 7.875412 10.028144 4.395047 6.043130 11.179567 4.645587 10.457850 9.386203 9.744056 7.996709 11.630954 12.688609 12.734006 0.000000 8.805224 7.789842 6.993792 9.884789 2.131343 3.777942 7.093439 5.681682 5.690456 7.501937 4.603704 7.493623 7.076892 8.600148 3.466465 5.063742 7.836620 9.252162 8.927340 2.749192 4.617017 3.518555 7.666920 10.718856 1.106607 4.452242 7.869043 4.928080 5.716413 5.970819 6.637103 6.387451 9.117889 3.532560 6.077727 10.187950 5.395980 9.188141 7.945686 8.488637 6.698867 10.193002 11.334627 11.433027 1.809429 0.000000 10.363032 8.511272 8.570836 10.463893 2.067988 3.916874 8.466903 7.076466 6.809333 8.667911 5.632692 9.021229 8.156717 9.630931 4.324215 6.067786 8.686295 10.102246 9.686000 3.331394 5.414249 4.063573 8.076961 11.343139 1.100752 3.972660 9.228111 6.345058 7.248548 6.899616 7.741326 7.565003 10.185976 4.307170 7.147580 10.964583 6.126471 10.801732 8.272489 8.808279 7.041052 10.843291 12.083227 11.923149 1.813563 1.807058 0.000000 11.951844 11.388529 10.790729 12.615801 3.919574 2.067847 9.949396 8.438101 7.603168 10.418071 6.098583 10.834615 10.446771 11.065608 5.419836 5.625230 11.111877 11.716216 11.759949 4.069093 4.329040 3.331629 10.979659 13.806408 3.977650 1.100774 10.300729 8.233221 8.365512 7.923182 8.064887 10.147689 11.238779 6.124128 6.462136 12.359655 4.319734 12.574642 11.479410 11.446846 9.884703 13.587185 14.452127 14.384740 3.230028 4.936109 4.292762 0.000000 11.148900 10.636640 10.238054 11.505760 3.772250 2.131898 9.024884 7.600215 6.519093 9.412465 5.092225 10.094205 9.585736 9.878533 4.618959 4.598721 10.200742 10.497174 10.671489 3.518934 3.472252 2.749925 10.229446 12.789765 4.449447 1.106695 9.260439 7.561382 7.634279 6.760879 6.849124 9.462341 9.966259 5.389235 5.369882 11.039337 3.543109 11.873070 10.862929 10.563904 9.155001 12.697074 13.400074 13.347798 3.997697 5.347310 4.928398 1.807108 0.000000 10.957351 9.744424 9.711359 10.950010 2.425746 2.142660 8.810205 7.357286 6.478660 9.077453 5.057154 9.761804 8.987692 9.702507 4.125744 4.979738 9.529308 10.227338 10.167572 2.844280 3.974889 2.717338 9.247143 12.127521 2.962720 1.104992 9.254203 7.058120 7.493524 6.608936 7.078089 8.728084 9.984444 4.640630 5.964364 10.878185 4.404971 11.608524 9.742168 9.689324 8.145677 11.906073 12.822097 12.665376 2.714153 3.996646 3.221605 1.813540 1.809165 0.000000 0.2767007 0.0890742 0.0770912 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= 292 292 292 292 292 MxSgAt= 50 MxSgA2= 50. 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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= 20910 NPrTT= 106648 LenC2= 16552 LenP2D= 50104. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 308 RedAO= T EigKep= 4.54D-04 NBF= 308 NBsUse= 308 1.00D-06 EigRej= -1.00D+00 NBFU= 308 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= 292 292 292 292 292 MxSgAt= 50 MxSgA2= 50. 1 Closed 1 0 1 -1225.81226093511 -1225.87604383136 -0.063782896246 -1226.13512253953 -0.259078708178 -1226.09055955354 0.044562985998 -1226.23125261594 -0.140693062400 -1226.23992565686 -0.008673040923 -1226.24106597188 -0.001140315019 -1226.24133358932 -0.000267617439 -1226.24134021605 -0.000006626731 -1226.24139166967 -0.000051453621 -1226.24139933234 -0.000007662669 -1226.24139720248 0.000002129862 -1226.24139987853 -0.000002676056 -1226.24139993771 -0.000000059174 -1226.24139994030 -0.000000002591 -1226.24139994056 -0.000000000262 -1226.24139994063 -0.000000000066 -1226.24139994 17 1.221752545563e+03 -7.436886404248e+03 2.703280039549e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 306938 IEndB= 306938 NGot= 939524096 MDV= 939328971 LenX= 939328971 LenY= 939233666 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 1.85872432e-02 2.24569937e-01 3.97670794e-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 46 47 48 49 50 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 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 0.009327125 -0.025244757 0.016988754 0.007386772 -0.001664384 -0.006988789 -0.005156969 0.029216812 -0.065323008 -0.003240178 0.008744678 0.004926859 -0.000691635 0.009068786 0.005543899 -0.006329581 -0.003431473 -0.007847555 -0.002534741 -0.008700115 0.004001063 -0.003089833 -0.000358670 -0.005898457 0.004688630 0.004113502 0.006845611 -0.003431912 -0.007284808 0.001587418 0.009294523 -0.001001247 0.006373872 0.001151573 -0.020343712 0.051772051 -0.001486123 -0.001413608 -0.001830207 0.000080897 -0.003969253 0.005977765 -0.001509414 -0.003636131 0.002154612 0.000013857 -0.005832537 0.002729378 -0.000372087 -0.010289070 -0.000615517 -0.001019702 -0.000438053 0.003538786 -0.006727414 -0.002387371 0.006242976 0.007674641 -0.001024902 0.005887304 -0.000923937 -0.003795673 -0.000413278 0.002948939 -0.008765327 -0.002493712 0.005872046 0.004306992 -0.008785736 0.002435561 0.010592585 0.002670976 -0.002418205 0.010655771 -0.000668244 -0.009062003 0.000824652 -0.006337877 0.000572703 0.007468969 -0.011585511 0.001029200 -0.001291725 0.002434608 -0.000003539 0.000120861 0.001487850 -0.001053457 -0.002236668 -0.003237556 -0.000573841 -0.002131116 -0.002074465 0.001176199 0.000833831 -0.000372898 -0.001376184 -0.003901494 0.002218130 0.002058796 0.003310423 -0.000407969 0.002150913 -0.004191121 0.002909491 0.001586721 0.002156976 0.002125023 -0.003718102 -0.000848072 -0.000211597 -0.001208535 0.003574858 -0.002706200 -0.002318755 0.009277872 -0.001040416 -0.000161458 0.005019542 0.003856369 -0.007873138 0.004209314 0.000191225 0.002955208 -0.000270788 -0.005619792 0.007596129 -0.004827606 0.000196292 0.008923369 0.002209803 -0.003115621 -0.004317011 -0.001680799 -0.003172558 0.001649809 -0.002316444 -0.008614138 -0.004068807 0.002727075 -0.008309401 -0.005602862 0.006874064 0.004234306 -0.001544699 0.001154440 0.008917446 0.001240515 0.006815117 0.001858437 0.065323008 0.009079594 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1226.26034200451 -1226.26036220465 -0.000020200139 -1226.26036213391 0.000000070746 -1226.26036229858 -0.000000164669 -1226.26036231116 -0.000000012588 -1226.26036231660 -0.000000005434 -1226.26036231696 -0.000000000360 -1226.26036231699 -0.000000000034 -1226.26036231700 -0.000000000005 -1226.26036232 9 1.220385818909e+03 -7.377513507645e+03 2.674482028884e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 306938 IEndB= 306938 NGot= 939524096 MDV= 939328971 LenX= 939328971 LenY= 939233666 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 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1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 25 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 26 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 46 H 1S 2S 47 H 1S 2S 48 H 1S 2S 49 H 1S 2S 50 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S|49 H 1S|2S|50 H 1S|2S 1.13239 0.85934 0.95692 0.88710 1.18725 1.08452 1.16799 0.42908 0.31693 0.38776 1.13233 0.85941 0.94070 0.91735 1.30131 0.96995 1.15366 0.46709 0.17062 0.39083 1.13254 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0.88986 0.82163 0.19490 0.17089 0.22522 1.17438 0.81405 0.74920 0.56041 0.90923 0.88997 0.81628 0.06982 0.20789 0.24494 1.17442 0.81389 0.76475 0.35146 0.86467 0.84471 0.82935 0.11216 0.02384 0.00130 1.17437 0.81403 0.75051 0.55576 0.83666 0.86766 0.91555 0.17959 0.07269 0.17175 1.17442 0.81393 0.76494 0.35780 0.81284 0.80491 0.92092 0.13004 0.01243 0.03304 1.17442 0.81391 0.76514 0.34449 0.94725 0.77200 0.81889 -0.05067 0.04199 0.15552 1.17438 0.81403 0.75086 0.54954 0.93761 0.87933 0.80181 0.09321 0.12801 0.20980 1.17441 0.81394 0.76389 0.35864 0.76850 0.91885 0.85306 -0.00097 0.02337 0.15103 1.17438 0.81431 0.74662 0.69684 0.93899 0.71669 0.97034 0.19036 0.08244 0.19916 1.17438 0.81432 0.74663 0.69723 0.76251 0.96693 0.89640 0.09826 0.21357 0.16036 1.17438 0.81431 0.74649 0.69642 0.91788 0.97339 0.73451 0.17610 0.21155 0.08572 1.17438 0.81432 0.74654 0.69575 0.94552 0.76614 0.91406 0.19120 0.10213 0.18028 0.51261 0.23621 0.51322 0.23898 0.51295 0.26028 0.51141 0.25386 0.51350 0.28813 0.50771 0.20750 0.51575 0.24611 0.51139 0.23173 0.51610 0.24958 0.51121 0.23842 0.51160 0.24162 0.47309 0.15031 0.51397 0.25492 0.50971 0.23725 0.51264 0.26416 0.50945 0.23487 0.51272 0.26370 0.51407 0.25604 0.50954 0.23685 0.51266 0.26392 0.51421 0.25772 0.51424 0.25747 0.51278 0.26530 0.50960 0.23703 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 46 47 48 49 50 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 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 -0.409296 -0.303251 -0.231141 -0.298830 -0.307774 -0.301090 -0.316229 -0.438392 -0.559277 0.543046 0.560922 0.146635 -0.517219 -0.457895 -0.533469 -0.436170 0.219444 -0.338598 0.174727 0.217055 -0.338575 0.175274 -0.530143 -0.530585 -0.530751 -0.530320 0.251184 0.247804 0.226769 0.234730 0.198373 0.284787 0.238138 0.256886 0.234323 0.250371 0.246781 0.376595 0.231102 0.253034 0.223202 0.255683 0.223574 0.229888 0.253607 0.223421 0.228067 0.228295 0.221919 0.253373 0.00000 2.09037686e-01 1.81406748e-01 3.73685405e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.5313 0.4611 0.9498 1.1820 -136.8309 -138.2687 -155.1963 -4.4082 0.4719 -7.5206 6.6010 5.1633 -11.7644 -4.4082 0.4719 -7.5206 62.3869 -14.5153 12.9229 36.1474 83.6994 4.6721 -27.2608 -3.0213 -33.5802 13.8861 -12122.2989 -3150.4157 -1398.5755 -259.1979 -162.4955 -6.7501 96.5880 76.3423 -56.9206 -2449.9840 -2359.7489 -746.2827 -30.1812 -166.4600 -107.4846 0 -1226.2603623 2.301E-9 6.027E-6 4.9077187,3.8387948,-8.7465135,-3.2773523,0.3508765,-5.5913674 C01 [X(C20H24O6)] 0.2090377 0.1814067 0.3736854 @ 0.000010484 -0.000013044 0.000009323 0.000006678 0.000009872 0.000008072 0.000004109 -0.000001517 0.000009130 -0.000002918 -0.000005312 -0.000009796 -0.000017052 -0.000000463 -0.000009204 0.000013449 0.000004711 -0.000001117 0.000003220 0.000003370 0.000011978 0.000003523 0.000000567 0.000000240 0.000001677 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-0.000000103 -0.000000162 0.000000866 0.000001539 -0.000000471 -0.000002277 -0.000000999 0.000001685 0.000001457 -0.000001264 -0.000000877 0.000003234 0.000001937 0.000001238 0.000003093 0.000002500 -0.000003157 0.000002391 0.000000536 0.000000202 0.000001869 0.000000398 0.000002220 0.000001165 0.000001241 0.000000029 0.000001990 0.000001182 -0.000005181 -0.000002671 0.000000036 0.000000118 -0.000002754 -0.000004180 -0.000001522 -0.000001666 -0.000002385 -0.000001006 -0.000002362 -0.000000735 -0.000001630 -0.000002206 0.000001985 -0.000001128 -0.000000778 -0.000000374 336.21039999999977 AuxInfo=1/0/N:26,24,25,23,9,16,14,8,21,18,15,13,11,10,7,22,19,20,17,12,1,3,6,4,5,2/CRV:6.3,7.3,9.3,10.3,11.3,12.3,13.3,14.3,16.3,17.3,18.3,19.3,20.3,22.1/rA:50OOO1OOOCCCC3C3C3C3C3C3C3C3C3C3C3C3C3CCCCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s8;s7;s9;s1s3s7;s10;s10;s11;s11;s2s13;s14;s4s17s18;s5s15;s16;s6s20s21;s2;s4;s5;s6;s7;s8;s8;s9;s9;s13;s14;s15;s16;s18;s21;s1;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2019 CBGUSER 000294350 EM64L-G09RevD.01 23-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 144 C1[X(C20H24O6)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 336.21039999999977 0 1 AuxInfo=1/0/N:26,24,25,23,9,16,14,8,21,18,15,13,11,10,7,22,19,20,17,12,1,3,6,4,5,2/CRV:6.3,7.3,9.3,10.3,11.3,12.3,13.3,14.3,16.3,17.3,18.3,19.3,20.3,22.1/rA:50OOO1OOOCCCC3C3C3C3C3C3C3C3C3C3C3C3C3CCCCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s8;s7;s9;s1s3s7;s10;s10;s11;s11;s2s13;s14;s4s17s18;s5s15;s16;s6s20s21;s2;s4;s5;s6;s7;s8;s8;s9;s9;s13;s14;s15;s16;s18;s21;s1;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-26871.inp" -scrdir="/scratch/" chk=000294350-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 000294350 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 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 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 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 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 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 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| 0.000025 0.000008 0.018116 0.005407 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.627625e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2256.3853100832 308 720 308 96 96 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 50 50 50 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 0 0 0 0 0 336.21039999999977 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3.738752 4.270800 3.938475 2.546802 1.522067 4.518956 0.000000 1.402244 5.287221 1.251052 6.482765 7.754819 8.876505 1.525367 2.516101 3.912166 2.498445 5.061294 0.000000 4.108958 2.421911 3.243633 3.763993 6.869184 8.791452 2.567117 3.190075 3.821311 1.417122 4.958637 3.064767 0.000000 4.037770 4.237781 4.502339 3.727134 7.975347 9.391221 2.561138 3.633357 3.712520 1.416364 5.176807 3.616173 2.441158 0.000000 6.899601 6.375662 5.773568 7.633357 2.425335 3.763742 4.697057 3.285983 2.551527 5.016984 1.417697 5.694269 5.065601 5.788499 0.000000 6.741316 8.102148 6.277055 8.941446 4.238441 3.730546 4.843924 3.485977 2.562747 5.657751 1.418182 5.880694 6.255794 6.228096 2.434730 0.000000 5.284880 1.414839 4.537022 2.487958 7.456466 9.615370 3.865815 4.489173 4.840248 2.456649 5.918772 4.387971 1.409202 2.823620 5.866237 7.271678 0.000000 5.221330 3.756655 5.505780 2.426593 8.505975 10.185693 3.863150 4.822692 4.768095 2.456272 6.118699 4.786037 2.820961 1.412054 6.518633 7.263195 2.447902 0.000000 5.753309 2.483768 5.527598 1.414399 8.289165 10.311077 4.382241 5.185644 5.266798 2.846429 6.465625 5.105100 2.455606 2.449553 6.574325 7.751500 1.426682 1.410285 0.000000 8.125944 7.526474 6.891168 8.891545 1.416792 2.488155 6.024661 4.543629 3.854896 6.414738 2.464062 6.921337 6.396511 7.194841 1.409516 2.822368 7.154969 7.895615 7.898954 0.000000 8.002246 9.044256 7.333074 10.039006 3.757367 2.429724 6.147056 4.698438 3.862281 6.932962 2.462027 7.087029 7.383135 7.554440 2.815449 1.412474 8.352680 8.521293 8.905718 2.446116 0.000000 8.637170 8.805873 7.622274 10.026461 2.484778 1.416394 6.662926 5.145660 4.376837 7.268314 2.854953 7.559042 7.457780 7.982865 2.453030 2.450294 8.315224 8.807652 8.981077 1.425437 1.410404 0.000000 7.552560 1.482128 6.337891 3.115252 7.209684 9.826064 5.969696 6.135833 6.252975 4.706340 6.900100 6.487303 3.495211 5.060708 6.353096 8.315936 2.439583 4.406402 3.106666 7.365151 9.119139 8.712565 0.000000 7.470935 3.110576 7.190285 1.482974 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3.466464 5.063742 7.836619 9.252162 8.927340 2.749192 4.617017 3.518555 7.666919 10.718855 1.106607 4.452242 7.869043 4.928080 5.716412 5.970819 6.637102 6.387450 9.117888 3.532559 6.077727 10.187950 5.395980 9.188141 7.945685 8.488637 6.698866 10.193002 11.334627 11.433027 1.809430 0.000000 10.363032 8.511272 8.570835 10.463893 2.067987 3.916874 8.466903 7.076466 6.809332 8.667911 5.632692 9.021228 8.156716 9.630931 4.324215 6.067785 8.686295 10.102246 9.686000 3.331394 5.414249 4.063572 8.076962 11.343138 1.100751 3.972661 9.228111 6.345058 7.248547 6.899616 7.741325 7.565002 10.185976 4.307169 7.147580 10.964583 6.126471 10.801732 8.272489 8.808279 7.041051 10.843291 12.083227 11.923150 1.813563 1.807057 0.000000 11.951844 11.388529 10.790728 12.615801 3.919574 2.067847 9.949397 8.438100 7.603167 10.418071 6.098583 10.834615 10.446771 11.065608 5.419835 5.625229 11.111877 11.716216 11.759949 4.069093 4.329040 3.331628 10.979659 13.806407 3.977650 1.100773 10.300729 8.233221 8.365512 7.923182 8.064886 10.147688 11.238779 6.124128 6.462136 12.359655 4.319734 12.574642 11.479410 11.446846 9.884702 13.587185 14.452127 14.384740 3.230028 4.936109 4.292762 0.000000 11.148901 10.636641 10.238053 11.505760 3.772250 2.131899 9.024885 7.600215 6.519092 9.412466 5.092225 10.094205 9.585736 9.878533 4.618959 4.598721 10.200742 10.497174 10.671490 3.518935 3.472252 2.749925 10.229446 12.789765 4.449448 1.106696 9.260439 7.561382 7.634279 6.760879 6.849124 9.462341 9.966259 5.389236 5.369882 11.039338 3.543109 11.873070 10.862929 10.563905 9.155001 12.697074 13.400074 13.347798 3.997697 5.347310 4.928399 1.807108 0.000000 10.957351 9.744424 9.711359 10.950010 2.425746 2.142660 8.810205 7.357285 6.478660 9.077453 5.057154 9.761804 8.987692 9.702507 4.125743 4.979737 9.529308 10.227337 10.167573 2.844280 3.974889 2.717338 9.247144 12.127520 2.962720 1.104992 9.254203 7.058120 7.493524 6.608936 7.078089 8.728083 9.984443 4.640630 5.964364 10.878185 4.404972 11.608524 9.742168 9.689324 8.145677 11.906074 12.822097 12.665377 2.714153 3.996646 3.221605 1.813540 1.809166 0.000000 C20H24O6 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 0 0 0 0 0 336.21039999999977 AuxInfo=1/0/N:26,24,25,23,9,16,14,8,21,18,15,13,11,10,7,22,19,20,17,12,1,3,6,4,5,2/CRV:6.3,7.3,9.3,10.3,11.3,12.3,13.3,14.3,16.3,17.3,18.3,19.3,20.3,22.1/rA:50OOO1OOOCCCC3C3C3C3C3C3C3C3C3C3C3C3C3CCCCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s8;s7;s9;s1s3s7;s10;s10;s11;s11;s2s13;s14;s4s17s18;s5s15;s16;s6s20s21;s2;s4;s5;s6;s7;s8;s8;s9;s9;s13;s14;s15;s16;s18;s21;s1;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2767007 0.0890742 0.0770912 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= 20910 NPrTT= 106648 LenC2= 16552 LenP2D= 50104. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 308 RedAO= T EigKep= 4.54D-04 NBF= 308 NBsUse= 308 1.00D-06 EigRej= -1.00D+00 NBFU= 308 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= 292 292 292 292 292 MxSgAt= 50 MxSgA2= 50. 1 Closed 1 0 1 -1225.84752449309 -1225.86411087154 -0.016586378448 -1226.12015153731 -0.256040665776 -1225.95828350305 0.161868034265 -1226.24278096947 -0.284497466422 -1226.25717014228 -0.014389172809 -1226.25966256944 -0.002492427162 -1226.25998380131 -0.000321231864 -1226.25999610440 -0.000012303095 -1226.26035672931 -0.000360624912 -1226.26036206616 -0.000005336849 -1226.26035982867 0.000002237489 -1226.26036335804 -0.000003529369 -1226.26036344357 -0.000000085526 -1226.26036345117 -0.000000007601 -1226.26036345169 -0.000000000518 -1226.26036345173 -0.000000000045 -1226.26036345169 0.000000000043 -1226.26036345 18 1.220385815653e+03 -7.377513556969e+03 2.674482067781e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 307450 IEndB= 307450 NGot= 939524096 MDV= 939328459 LenX= 939328459 LenY= 939233154 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 50. Will process 51 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 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= 939523284 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 660000000 NMat= 153 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 153 NMatS0= 153 NMatT0= 0 NMatD0= 153 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 153 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 150 vectors produced by pass 0 Test12= 2.04D-14 1.00D-09 XBig12= 3.97D+02 8.33D+00. AX will form 150 AO Fock derivatives at one time. 150 vectors produced by pass 1 Test12= 2.04D-14 1.00D-09 XBig12= 1.25D+02 2.10D+00. 150 vectors produced by pass 2 Test12= 2.04D-14 1.00D-09 XBig12= 3.85D-01 6.45D-02. 150 vectors produced by pass 3 Test12= 2.04D-14 1.00D-09 XBig12= 2.56D-04 1.20D-03. 98 vectors produced by pass 4 Test12= 2.04D-14 1.00D-09 XBig12= 2.84D-08 1.11D-05. 9 vectors produced by pass 5 Test12= 2.04D-14 1.00D-09 XBig12= 2.79D-12 1.33D-07. 3 vectors produced by pass 6 Test12= 2.04D-14 1.00D-09 XBig12= 2.37D-15 2.75D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 710 with 153 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 241.32 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 282.884 -8.325 245.595 -13.520 -27.300 195.478 426.746 -31.543 446.244 -42.313 -84.063 385.739 (Enter /mnt/data/applications/G09/g09/l716.exe) PT7567.700S 2018-04-23T04:19:42.000+02:00 -18.81401 -18.78290 -18.78175 -18.77800 -18.77780 -18.76938 -10.03933 -9.96305 -9.96263 -9.95717 -9.95585 -9.94122 -9.94067 -9.93751 -9.93750 -9.93078 -9.92443 -9.91367 -9.91098 -9.91066 -9.90696 -9.90481 -9.90466 -9.90302 -9.90183 -9.90074 -1.01915 -0.96491 -0.95983 -0.94479 -0.93994 -0.93892 -0.78809 -0.77670 -0.74297 -0.70452 -0.68597 -0.67977 -0.67334 -0.65012 -0.63136 -0.62572 -0.61447 -0.60924 -0.57316 -0.56062 -0.54961 -0.54214 -0.51698 -0.51009 -0.47206 -0.46809 -0.46049 -0.44887 -0.44206 -0.43992 -0.43233 -0.41919 -0.41629 -0.41098 -0.40762 -0.40520 -0.39960 -0.39711 -0.39165 -0.38660 -0.38416 -0.38185 -0.37933 -0.37674 -0.37515 -0.37150 -0.35598 -0.34738 -0.33977 -0.33633 -0.32667 -0.32550 -0.32032 -0.31355 -0.30501 -0.29828 -0.29755 -0.29143 -0.28648 -0.27956 -0.27762 -0.25313 -0.24624 -0.23660 -0.22977 -0.22469 -0.21071 -0.20588 -0.20192 -0.19471 -0.06079 -0.04257 -0.03571 -0.03169 -0.03071 0.03061 0.03445 0.03709 0.05493 0.05871 0.07978 0.08440 0.09029 0.09689 0.10032 0.10671 0.11052 0.11346 0.11692 0.12706 0.13038 0.13266 0.13944 0.14341 0.14909 0.15196 0.15698 0.15864 0.16067 0.16212 0.16478 0.16713 0.17014 0.17397 0.17625 0.17823 0.18165 0.18211 0.18570 0.19237 0.19539 0.20162 0.21409 0.21827 0.22143 0.22294 0.23052 0.23454 0.23609 0.23984 0.24992 0.25089 0.25605 0.25762 0.25953 0.26940 0.27235 0.28851 0.29245 0.29521 0.29923 0.30481 0.30982 0.31037 0.31663 0.31841 0.32721 0.33051 0.33749 0.34166 0.34672 0.35561 0.36114 0.36281 0.36764 0.37331 0.37843 0.38221 0.39416 0.39572 0.40375 0.40576 0.41079 0.41881 0.42315 0.42824 0.42934 0.44201 0.44549 0.44920 0.46239 0.46908 0.47275 0.47558 0.48185 0.49105 0.50042 0.50561 0.51995 0.52489 0.53606 0.53876 0.56407 0.56593 0.57019 0.58463 0.58977 0.60278 0.61018 0.61195 0.61690 0.62964 0.64291 0.64582 0.66399 0.68115 0.68447 0.71587 0.73329 0.73724 0.75831 0.76176 0.76973 0.78991 0.79658 0.81527 0.82082 0.82851 0.84259 0.84867 0.85126 0.85980 0.86622 0.87458 0.88293 0.89444 0.89849 0.91944 0.92364 0.93032 0.94091 0.95205 0.96505 0.96692 0.97973 0.98576 0.99323 1.01185 1.01974 1.02721 1.03341 1.04928 1.06941 1.07069 1.08499 1.09031 1.09841 1.10950 1.11934 1.12642 1.12844 1.13280 1.13575 1.14209 1.14556 1.16982 1.17546 1.17900 1.18673 1.19271 1.20049 1.20232 1.23458 1.29010 1.31315 1.34316 1.37538 1.40552 1.46211 1.50284 1.60701 1.71854 1.72559 1.72587 1.75770 1.76100 22.27937 22.33750 22.45838 22.51263 22.51597 22.53074 22.53327 22.54189 22.55164 22.58023 22.59147 22.60742 22.64178 22.65560 22.68218 22.69267 22.71124 22.71669 22.78550 22.79301 41.45009 41.54261 41.54962 41.55339 41.56629 41.56898 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 46 47 48 49 50 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 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 -0.409300 -0.303257 -0.231142 -0.298823 -0.307775 -0.301090 -0.316235 -0.438389 -0.559282 0.543062 0.560903 0.146638 -0.517244 -0.457889 -0.533456 -0.436164 0.219476 -0.338586 0.174689 0.217067 -0.338592 0.175280 -0.530141 -0.530579 -0.530754 -0.530318 0.251187 0.247805 0.226768 0.234732 0.198376 0.284787 0.238137 0.256882 0.234319 0.250371 0.246785 0.376595 0.231100 0.253033 0.223200 0.255681 0.223575 0.229886 0.253608 0.223421 0.228068 0.228295 0.221919 0.253373 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 26 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 C -0.032706 -0.303257 -0.231142 -0.298823 -0.307775 -0.301090 -0.065048 0.036184 -0.126173 0.543062 0.560903 0.146638 -0.232457 -0.219752 -0.276575 -0.201845 0.219476 -0.088215 0.174689 0.217067 -0.091807 0.175280 0.177193 0.178563 0.174343 0.173269 0.00000 2.09791825e-01 -1.81894432e-01 -3.73015056e-01 2.82883692e+02 -8.32486817e+00 2.45594710e+02 -1.35199294e+01 -2.72999939e+01 1.95477856e+02 -2.7170 -0.0008 -0.0006 0.0004 5.8491 10.3791 13.0707 14.8905 15.8831 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 12.3409 14.5572 15.5176 32.8097 36.1162 47.2869 68.6787 76.5743 88.0003 104.9795 108.4543 109.3326 113.9551 140.2761 151.1946 158.8109 160.7860 163.1274 168.6317 175.6518 181.7766 220.6643 240.4350 254.4596 277.1766 285.6643 306.9557 314.4192 343.7501 346.0441 390.9345 395.9907 406.8660 438.6813 449.4215 487.3873 489.5748 515.8604 551.6489 570.1030 573.9260 607.3890 608.2403 650.1426 654.6421 683.3856 708.2504 711.7959 726.5655 740.2294 748.9739 757.5824 795.4973 831.4021 834.7359 872.4276 878.6340 897.9501 900.2911 923.9653 943.4116 946.0612 953.0498 953.2893 969.9606 979.5955 1010.7807 1020.3206 1053.9298 1062.9845 1090.4624 1095.6649 1112.4504 1112.7131 1114.1161 1114.4540 1134.5108 1138.1061 1152.6433 1153.2387 1154.8705 1156.4868 1159.4552 1190.7326 1194.2145 1223.8732 1240.4429 1244.2692 1250.4078 1259.4454 1274.6208 1286.7232 1313.3300 1337.3983 1351.3613 1367.5827 1371.7667 1401.2475 1404.1237 1422.9379 1423.3283 1441.3237 1442.9438 1456.5933 1457.4247 1458.8875 1459.4736 1464.2634 1476.6648 1477.8060 1481.1390 1482.4918 1484.6171 1487.7266 1488.4665 1573.1960 1575.0769 1609.7073 1613.5611 1655.7000 2970.0936 2971.2391 2972.0050 2973.1922 2982.7384 2996.8888 3031.8099 3039.2900 3066.4134 3067.7116 3067.9223 3068.2774 3069.8555 3119.0646 3119.9645 3121.7510 3122.1456 3126.7010 3132.0707 3138.2503 3148.1712 3160.2824 3163.4978 3500.2743 4.3738 4.9414 4.7526 7.2430 4.8249 4.7625 3.7718 4.0168 5.0929 2.9734 2.8914 3.3002 3.4605 3.2453 1.3497 1.2498 1.2499 1.1591 2.4562 1.9286 2.4111 4.3383 4.8575 5.3910 5.4321 3.0816 5.4781 4.6242 4.3421 4.4269 5.4493 4.7201 4.8221 4.3866 4.8158 3.4916 3.5598 4.5686 4.0050 5.0936 4.7088 1.8606 3.8559 3.7450 2.9812 3.0057 6.0021 5.2832 3.8498 3.0306 3.4229 3.0922 1.8532 1.5192 1.5137 3.8933 4.4132 1.6274 2.0579 2.8750 5.5206 4.3361 1.6057 1.5171 3.7575 4.0824 2.3313 2.9372 3.3296 2.0976 2.7567 2.6978 1.2471 1.2419 1.2455 1.2406 1.6377 1.5307 1.3232 1.3434 1.3921 1.4963 1.3094 1.8182 1.8098 1.3373 3.1201 2.1347 1.3543 1.8666 1.4756 1.6844 1.4895 1.7236 1.6593 6.2006 4.9514 2.1988 1.9834 1.1810 1.1783 1.3904 1.3942 1.0537 1.0558 1.0733 1.0709 1.0904 1.0754 1.0825 1.1593 2.4367 2.5483 1.0555 1.0653 7.3823 7.2318 6.6037 6.7865 8.3017 1.0308 1.0308 1.0310 1.0311 1.0600 1.0618 1.0913 1.0932 1.1038 1.1035 1.1026 1.1039 1.1040 1.1027 1.1027 1.1029 1.1025 1.0889 1.0891 1.0916 1.0920 1.0956 1.0958 1.0638 0.0004 0.0006 0.0007 0.0046 0.0037 0.0063 0.0105 0.0139 0.0232 0.0193 0.0200 0.0232 0.0265 0.0376 0.0182 0.0186 0.0190 0.0182 0.0412 0.0351 0.0469 0.1245 0.1654 0.2057 0.2459 0.1482 0.3041 0.2693 0.3023 0.3123 0.4907 0.4361 0.4703 0.4974 0.5731 0.4887 0.5027 0.7163 0.7181 0.9754 0.9138 0.4044 0.8405 0.9327 0.7528 0.8270 1.7739 1.5771 1.1974 0.9784 1.1313 1.0456 0.6909 0.6187 0.6214 1.7459 2.0073 0.7731 0.9827 1.4461 2.8949 2.2866 0.8593 0.8123 2.0828 2.3081 1.4034 1.8016 2.1790 1.3964 1.9314 1.9082 0.9093 0.9059 0.9109 0.9078 1.2419 1.1682 1.0358 1.0527 1.0939 1.1791 1.0371 1.5188 1.5207 1.1801 2.8286 1.9472 1.2475 1.7445 1.4125 1.6431 1.5137 1.8164 1.7853 6.8327 5.4895 2.5436 2.3039 1.4088 1.4065 1.7018 1.7103 1.3172 1.3213 1.3459 1.3440 1.3774 1.3816 1.3929 1.4985 3.1553 3.3092 1.3764 1.3906 10.7648 10.5706 10.0816 10.4104 13.4084 5.3574 5.3617 5.3656 5.3702 5.5561 5.6187 5.9104 5.9499 6.1148 6.1183 6.1144 6.1228 6.1301 6.3207 6.3245 6.3324 6.3322 6.2719 6.2948 6.3342 6.3766 6.4470 6.4614 7.6790 0.0319 0.0366 0.0527 2.8260 1.3096 0.2388 4.0160 2.3480 3.1884 4.6644 7.9375 1.8918 3.3429 0.4404 0.5097 0.7453 0.1513 0.2386 4.0429 4.9833 5.1907 1.2319 10.0773 14.2849 1.6707 2.1184 3.8956 3.1566 0.1667 0.5550 1.8558 0.4036 6.2515 1.9681 6.6738 3.7385 15.3510 23.5505 6.7058 11.4090 11.2870 88.1206 29.6015 25.1256 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