Gaussian 09 GINC-KIMIK2033 CBGUSER 000254462 EM64L-G09RevD.01 14-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 280.19349999999986 0 1 AuxInfo=1/0/N:22,19,20,21,9,10,17,18,7,8,16,14,15,12,13,11,6,5,4,2,3,1/E:(3,4)(5,6)(7,8)(9,10)(12,13)(14,15)(20,21)/CRV:3.3,4.3,7.3,8.3,12.3,13.3,14.3,15.3,16.3,20.1,21.1,22.1/rA:42O1O1O1NNCCCCCC3C3C3C3C3CC3C3CC3C3CHHHHHHHHHHHHHHHHHHHH/rB:;;;;s4;s6;s6;s7;s8s9;s1s5s6;s2s4;s3s4;s12;s13s14;s5;s14;s15;s16;s17;s18s20;s19;s7;s7;s8;s8;s9;s9;s10;s10;s5;s16;s16;s17;s18;s19;s19;s20;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-7399.inp" -scrdir="/scratch/" chk=000254462.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 000254462 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 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 (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 1 2 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 12 13 14 14 15 16 16 16 17 17 18 18 19 19 19 20 20 21 22 22 22 11 12 13 6 12 13 11 16 31 7 8 11 9 23 24 10 25 26 10 27 28 29 30 14 15 15 17 18 19 32 33 20 34 21 35 22 36 37 21 38 39 40 41 42 1.2214 1.2024 1.2027 1.4872 1.4509 1.4507 1.3876 1.4831 1.0137 1.5481 1.5476 1.5659 1.5358 1.1088 1.1043 1.5362 1.1047 1.1085 1.5408 1.1044 1.1034 1.1035 1.1044 1.5013 1.5012 1.4204 1.3787 1.3787 1.5368 1.1191 1.1123 1.4148 1.0906 1.4148 1.0905 1.5254 1.1091 1.1093 1.3907 1.091 1.091 1.0962 1.097 1.095 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 6 12 11 11 16 4 4 4 7 7 8 6 6 6 9 9 23 6 6 6 10 10 25 7 7 7 10 10 27 8 8 8 9 9 29 1 1 5 2 2 4 3 3 4 12 12 15 13 13 14 5 5 5 19 19 32 14 14 20 15 15 21 16 16 16 22 22 36 17 17 21 18 18 20 19 19 19 40 40 41 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 21 21 21 22 22 22 22 22 22 12 13 13 16 31 31 7 8 11 8 11 11 9 23 24 23 24 24 10 25 26 25 26 26 10 27 28 27 28 28 9 29 30 29 30 30 5 6 6 4 14 14 4 15 15 15 17 17 14 18 18 19 32 33 32 33 33 20 34 34 21 35 35 22 36 37 36 37 37 21 38 38 20 39 39 40 41 42 41 42 42 123.1836 123.0881 111.38 120.8749 121.6727 116.5349 111.49 111.5951 106.1505 105.6741 110.8203 111.2084 106.8208 110.392 111.9505 110.2544 112.8583 104.6132 106.8738 111.8225 110.4879 112.7346 110.299 104.6757 107.5079 110.4681 111.144 110.9154 111.1703 105.6789 107.5849 111.0837 110.4343 111.1794 110.8939 105.7048 121.3225 122.2594 116.3951 124.8254 129.8886 105.2339 124.7931 129.8991 105.2558 108.9829 129.74 121.2754 108.9674 129.7561 121.2749 111.9564 108.7616 108.3916 109.802 110.8657 106.9072 117.6325 121.4116 120.9553 117.6327 121.4123 120.9545 113.0609 108.6108 109.764 109.6859 110.0561 105.3667 121.0924 118.9149 119.9924 121.0921 118.9161 119.9915 111.7417 110.9712 111.934 107.2278 107.6182 107.0958 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 12 12 12 13 13 13 6 6 13 13 6 6 12 12 16 16 31 31 11 11 11 31 31 31 4 4 4 8 8 8 11 11 11 4 4 4 7 7 7 11 11 11 4 4 7 7 8 8 6 6 6 23 23 23 24 24 24 6 6 6 25 25 25 26 26 26 7 7 7 27 27 27 28 28 28 2 2 4 4 3 3 4 4 12 12 17 17 12 12 15 15 13 13 14 14 5 5 5 32 32 32 33 33 33 14 14 34 34 15 15 35 35 16 16 16 36 36 36 37 37 37 17 17 38 38 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 19 19 20 20 20 20 6 6 6 6 6 6 12 12 12 12 13 13 13 13 11 11 11 11 16 16 16 16 16 16 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 14 14 14 14 15 15 15 15 15 15 15 15 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 22 22 22 22 22 21 21 21 21 7 8 11 7 8 11 2 14 2 14 3 15 3 15 1 6 1 6 19 32 33 19 32 33 9 23 24 9 23 24 9 23 24 10 25 26 10 25 26 10 25 26 1 5 1 5 1 5 10 27 28 10 27 28 10 27 28 9 29 30 9 29 30 9 29 30 8 29 30 8 29 30 8 29 30 15 17 15 17 14 18 14 18 13 18 13 18 20 34 20 34 21 35 21 35 22 36 37 22 36 37 22 36 37 21 38 21 38 20 39 20 39 40 41 42 40 41 42 40 41 42 18 39 18 39 -158.272 -40.3603 80.9508 40.6391 158.5507 -80.1382 15.1265 -167.2781 178.1722 -4.2324 -15.0989 167.3026 -178.1636 4.2379 5.978 -175.7289 174.6348 -7.0722 109.0976 -12.416 -128.3041 -60.1188 178.3677 62.4795 144.5593 24.6766 -91.4283 23.1402 -96.7425 147.1527 -97.4361 142.6812 26.5764 -144.067 92.1201 -24.0443 -22.716 -146.5289 97.3067 97.6067 -26.2062 -142.3707 0.373 -177.9027 -120.8357 60.8887 121.9321 -56.3436 -14.8355 -135.9867 107.0362 105.1357 -16.0154 -132.9925 -138.2875 100.5614 -16.4157 13.7432 -108.1529 134.8962 136.9922 15.0961 -101.8548 -106.4007 131.7032 14.7523 0.6799 122.5165 -120.1846 121.55 -116.6134 0.6854 -121.1755 0.6611 117.96 179.9436 -0.5175 2.5163 -177.9448 -179.9588 0.5108 -2.5295 177.9401 0.0079 179.5855 -179.5773 0.0003 -179.4933 0.2404 -0.0035 179.7303 179.4839 -0.2515 0.0035 -179.7319 73.1902 -164.8256 -50.1099 -165.897 -43.9128 70.8029 -47.9897 73.9944 -171.2898 0.0028 179.7952 -179.7322 0.0602 -0.0042 -179.7961 179.7325 -0.0595 56.8399 176.4651 -63.9485 -64.5395 55.0858 174.6722 179.9784 -60.3963 59.19 0.001 179.7908 -179.7892 0.0005 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 252 252 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 42 42 42 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= 14878 NPrTT= 75988 LenC2= 13045 LenP2D= 41369. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 260 RedAO= T EigKep= 6.11D-04 NBF= 260 NBsUse= 260 1.00D-06 EigRej= -1.00D+00 NBFU= 260 Using GEDIIS/GDIIS optimizer. local minimum Step number 48 out of a maximum of 252 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00055 0.00120 0.00274 0.00343 0.00428 0.00606 0.00743 0.01049 0.01168 0.01308 0.01566 0.01726 0.01979 0.01993 0.02041 0.02064 0.02096 0.02135 0.02203 0.02218 0.02383 0.03264 0.03510 0.03718 0.04103 0.04365 0.04535 0.04625 0.04686 0.04769 0.04949 0.05189 0.05390 0.05434 0.05500 0.05525 0.05597 0.05702 0.05890 0.06651 0.06937 0.07165 0.07255 0.07381 0.08443 0.08991 0.09315 0.09393 0.09804 0.11066 0.12352 0.12863 0.14328 0.15200 0.15788 0.15983 0.16000 0.16007 0.16031 0.16098 0.16323 0.20398 0.20696 0.21532 0.21782 0.22002 0.22872 0.23562 0.24560 0.24783 0.25006 0.25330 0.25961 0.26115 0.26601 0.26722 0.27724 0.28274 0.28766 0.29418 0.29487 0.30980 0.31086 0.31724 0.31970 0.32437 0.32605 0.32737 0.32825 0.32912 0.33020 0.33194 0.33211 0.33291 0.33336 0.33490 0.34044 0.34271 0.34365 0.34616 0.34700 0.34706 0.34740 0.34755 0.35779 0.36878 0.39331 0.39932 0.40898 0.42027 0.44463 0.45899 0.46984 0.47749 0.49325 0.52414 0.58108 0.88685 0.94309 1.03365 RFO step: Lambda=-7.71092520D-08. 1 2 3 0.00144910 0.00000158 0.00000000 0.00000112 0.00000076 0.00000076 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 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 2.39684 2.36371 2.39006 2.83821 2.73647 2.69523 2.60479 2.78621 1.94431 2.95712 2.93803 2.98445 2.92789 2.09268 2.07840 2.94091 2.07532 2.08705 2.95870 2.08644 2.08866 2.08326 2.08682 2.83121 2.81841 2.66765 2.65029 2.65156 2.92648 2.08591 2.09246 2.68282 2.06809 2.68198 2.06801 2.91710 2.09440 2.09119 2.68070 2.06965 2.06957 2.09186 2.08828 2.08962 2.20277 2.15709 1.92237 2.12534 2.06595 2.08837 1.95087 1.97927 1.90757 1.77323 1.94405 1.90602 1.80499 1.87791 1.99630 1.92803 1.97609 1.87825 1.82290 1.95165 1.90138 1.96036 1.93596 1.89089 1.84040 1.94014 1.92196 1.96560 1.92662 1.86993 1.85382 1.91798 1.93085 1.93027 1.95213 1.87929 2.14762 2.12582 2.00945 2.21316 2.22298 1.84701 2.19572 2.21921 1.86756 1.89641 2.26577 2.12094 1.88828 2.27119 2.12337 1.97818 1.86941 1.88950 1.91333 1.91729 1.89387 2.04936 2.10866 2.12516 2.04842 2.11012 2.12464 1.98172 1.88246 1.89343 1.91407 1.92562 1.86226 2.11252 2.08784 2.08283 2.11172 2.08847 2.08299 1.93976 1.93868 1.94346 1.88038 1.87966 1.87907 -2.38859 -0.39663 1.73435 0.80472 2.79668 -1.35552 -0.03016 3.11941 3.06554 -0.06807 0.07037 -3.10910 -3.02678 0.07694 0.04315 -3.12438 3.09435 -0.07318 1.64674 -0.46575 -2.50484 -1.40332 2.76737 0.72828 2.86547 0.82477 -1.26076 0.74941 -1.29130 2.90636 -1.27815 2.96433 0.87880 -2.78273 1.37624 -0.71326 -0.68660 -2.81080 1.38288 1.36861 -0.75559 -2.84509 -2.00047 1.16670 2.11845 -0.99756 0.17394 -2.94207 -0.52528 -2.66043 1.55318 1.47982 -0.65532 -2.72490 -2.69547 1.45257 -0.61701 0.36853 -1.71991 2.49042 2.48699 0.39854 -1.67431 -1.67726 2.51749 0.44463 0.09913 2.17954 -2.00909 2.21782 -1.98496 0.10960 -1.97623 0.10418 2.19873 -3.10150 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-0.00311 0.00014 0.00020 0.00038 0.00026 0.00032 0.00050 0.00037 0.00044 0.00062 -0.00033 -0.00029 -0.00017 -0.00030 -0.00026 -0.00014 -0.00044 -0.00040 -0.00028 -0.00015 0.00012 -0.00040 -0.00013 -0.00015 0.00012 -0.00015 -0.00013 -0.00020 -0.00037 -0.00034 -0.00041 -0.00038 -0.00036 -0.00043 0.00026 0.00049 0.00039 0.00021 0.00045 0.00035 0.00021 0.00045 0.00035 -0.00007 -0.00027 -0.00016 -0.00024 -0.00045 -0.00034 -0.00017 -0.00038 -0.00027 -0.00006 0.00001 -0.00010 -0.00003 0.00019 -0.00003 0.00039 0.00017 -0.00017 0.00003 -0.00024 -0.00004 -0.00001 -0.00002 0.00007 0.00007 0.00023 0.00020 -0.00002 -0.00005 0.00013 -0.00005 0.00013 0.00009 -0.00009 0.00009 0.00045 0.00027 0.00046 -0.00004 -0.00006 -0.00004 -0.00005 0.00005 0.00006 0.00008 0.00008 -0.00009 -0.00014 -0.00009 -0.00007 -0.00012 -0.00006 -0.00016 -0.00020 -0.00015 -0.00002 -0.00003 -0.00001 -0.00001 2.39696 2.36363 2.39003 2.83792 2.73661 2.69521 2.60480 2.78634 1.94425 2.95720 2.93812 2.98428 2.92785 2.09275 2.07836 2.94076 2.07539 2.08703 2.95879 2.08641 2.08868 2.08322 2.08679 2.83112 2.81844 2.66767 2.65028 2.65152 2.92653 2.08591 2.09239 2.68280 2.06810 2.68198 2.06801 2.91712 2.09442 2.09113 2.68068 2.06965 2.06957 2.09180 2.08830 2.08960 2.20268 2.15713 1.92241 2.12527 2.06615 2.08830 1.95102 1.97921 1.90768 1.77303 1.94401 1.90602 1.80499 1.87772 1.99643 1.92805 1.97623 1.87815 1.82291 1.95163 1.90136 1.96033 1.93611 1.89082 1.84034 1.94000 1.92211 1.96568 1.92654 1.86998 1.85379 1.91789 1.93089 1.93012 1.95224 1.87940 2.14741 2.12596 2.00951 2.21311 2.22307 1.84697 2.19577 2.21918 1.86753 1.89646 2.26571 2.12096 1.88829 2.27122 2.12334 1.97802 1.86945 1.88930 1.91335 1.91736 1.89413 2.04937 2.10862 2.12519 2.04844 2.11012 2.12462 1.98155 1.88260 1.89342 1.91394 1.92571 1.86235 2.11249 2.08786 2.08283 2.11173 2.08847 2.08298 1.93961 1.93868 1.94347 1.88042 1.87973 1.87911 -2.38857 -0.39680 1.73422 0.80506 2.79683 -1.35533 -0.02956 3.12005 3.06586 -0.06771 0.06982 -3.10984 -3.02705 0.07647 0.04289 -3.12490 3.09479 -0.07300 1.64452 -0.46792 -2.50723 -1.40626 2.76448 0.72517 2.86561 0.82497 -1.26038 0.74967 -1.29097 2.90687 -1.27777 2.96477 0.87942 -2.78306 1.37596 -0.71343 -0.68690 -2.81106 1.38274 1.36817 -0.75599 -2.84537 -2.00062 1.16682 2.11805 -0.99769 0.17380 -2.94195 -0.52543 -2.66055 1.55298 1.47946 -0.65566 -2.72531 -2.69585 1.45221 -0.61743 0.36879 -1.71942 2.49081 2.48720 0.39900 -1.67396 -1.67705 2.51794 0.44498 0.09906 2.17927 -2.00925 2.21758 -1.98540 0.10926 -1.97641 0.10380 2.19846 -3.10156 0.02859 0.03195 -3.12108 3.04783 -0.06569 -0.05503 3.11464 0.01363 3.13000 -3.11765 -0.00128 -3.13391 0.00513 -0.00503 3.13401 3.11762 -0.02388 0.00737 -3.13414 1.12497 -3.03360 -1.02253 -3.07070 -0.94608 1.06499 -0.99076 1.13386 -3.13825 0.00513 -3.13934 -3.13389 0.00483 -0.00719 3.13782 3.13431 -0.00387 1.05069 -3.13918 -1.04495 -1.05637 1.03695 3.13118 -3.10283 -1.00952 1.08471 0.00101 3.13920 -3.13772 0.00047 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000093 0.000013 0.008475 0.001449 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.302845e-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 1 2 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 12 13 14 14 15 16 16 16 17 17 18 18 19 19 19 20 20 21 22 22 22 11 12 13 6 12 13 11 16 31 7 8 11 9 23 24 10 25 26 10 27 28 29 30 14 15 15 17 18 19 32 33 20 34 21 35 22 36 37 21 38 39 40 41 42 1.2684 1.2508 1.2648 1.5019 1.4481 1.4263 1.3784 1.4744 1.0289 1.5648 1.5547 1.5793 1.5494 1.1074 1.0998 1.5563 1.0982 1.1044 1.5657 1.1041 1.1053 1.1024 1.1043 1.4982 1.4914 1.4117 1.4025 1.4031 1.5486 1.1038 1.1073 1.4197 1.0944 1.4192 1.0943 1.5437 1.1083 1.1066 1.4186 1.0952 1.0952 1.107 1.1051 1.1058 -DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 6 6 12 11 11 16 4 4 4 7 7 8 6 6 6 9 9 23 6 6 6 10 10 25 7 7 7 10 10 27 8 8 8 9 9 29 1 1 5 2 2 4 3 3 4 12 12 15 13 13 14 5 5 5 19 19 32 14 14 20 15 15 21 16 16 16 22 22 36 17 17 21 18 18 20 19 19 19 40 40 41 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 21 21 21 22 22 22 22 22 22 12 13 13 16 31 31 7 8 11 8 11 11 9 23 24 23 24 24 10 25 26 25 26 26 10 27 28 27 28 28 9 29 30 29 30 30 5 6 6 4 14 14 4 15 15 15 17 17 14 18 18 19 32 33 32 33 33 20 34 34 21 35 35 22 36 37 36 37 37 21 38 38 20 39 39 40 41 42 41 42 42 126.2096 123.592 110.1435 121.7731 118.3705 119.6548 111.7767 113.4039 109.2955 101.5985 111.3858 109.2069 103.4186 107.5962 114.3798 110.468 113.2216 107.6158 104.4444 111.8214 108.9412 112.3206 110.9224 108.3399 105.4471 111.1621 110.1201 112.6205 110.3871 107.1389 106.2159 109.8922 110.6294 110.5963 111.8488 107.6754 123.0493 121.8007 115.1327 126.8049 127.3675 105.8258 125.8058 127.1512 107.0031 108.6565 129.8192 121.521 108.1907 130.1294 121.6603 113.3416 107.1096 108.2601 109.6258 109.8528 108.5108 117.4199 120.8171 121.7628 117.3661 120.9008 121.7331 113.5443 107.8568 108.4857 109.6681 110.3299 106.6995 121.0382 119.6243 119.3373 120.9925 119.6606 119.3466 111.14 111.0784 111.3519 107.7376 107.6964 107.6629 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 12 12 12 13 13 13 6 6 13 13 6 6 12 12 16 16 31 31 11 11 11 31 31 31 4 4 4 8 8 8 11 11 11 4 4 4 7 7 7 11 11 11 4 4 7 7 8 8 6 6 6 23 23 23 24 24 24 6 6 6 25 25 25 26 26 26 7 7 7 27 27 27 28 28 28 2 2 4 4 3 3 4 4 12 12 17 17 12 12 15 15 13 13 14 14 5 5 5 32 32 32 33 33 33 14 14 34 34 15 15 35 35 16 16 16 36 36 36 37 37 37 17 17 38 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 19 19 20 20 20 6 6 6 6 6 6 12 12 12 12 13 13 13 13 11 11 11 11 16 16 16 16 16 16 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 14 14 14 14 15 15 15 15 15 15 15 15 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 22 22 22 22 22 21 21 21 7 8 11 7 8 11 2 14 2 14 3 15 3 15 1 6 1 6 19 32 33 19 32 33 9 23 24 9 23 24 9 23 24 10 25 26 10 25 26 10 25 26 1 5 1 5 1 5 10 27 28 10 27 28 10 27 28 9 29 30 9 29 30 9 29 30 8 29 30 8 29 30 8 29 30 15 17 15 17 14 18 14 18 13 18 13 18 20 34 20 34 21 35 21 35 22 36 37 22 36 37 22 36 37 21 38 21 38 20 39 20 39 40 41 42 40 41 42 40 41 42 18 39 18 -136.8559 -22.7251 99.3709 46.1073 160.2382 -77.6658 -1.7283 178.7289 175.6428 -3.9 4.0317 -178.1382 -173.4219 4.4082 2.4724 -179.0136 177.2932 -4.1927 94.3513 -26.6855 -143.5168 -80.4046 158.5587 41.7274 164.1796 47.2556 -72.2362 42.9382 -73.9858 166.5224 -73.2324 169.8436 50.3517 -159.4388 78.853 -40.8665 -39.339 -161.0472 79.2333 78.4158 -43.2924 -163.0118 -114.6184 66.8471 121.3783 -57.1562 9.9663 -168.5682 -30.0964 -152.4313 88.9907 84.7876 -37.5473 -156.1253 -154.439 83.2261 -35.3519 21.1153 -98.5437 142.6905 142.4938 22.8348 -95.931 -96.0997 144.2413 25.4755 5.6796 124.8783 -115.1126 127.0716 -113.7297 6.2795 -113.2298 5.9689 125.9781 -177.703 1.6375 1.8364 -178.8232 174.6165 -3.7619 -3.1756 178.4459 0.7911 179.3345 -178.6146 -0.0712 -179.5591 0.295 -0.2922 179.5619 178.6134 -1.3798 0.4234 -179.5699 64.4485 -173.8097 -58.5943 -175.9433 -54.2016 61.0139 -56.7921 64.9496 -179.8349 0.2959 -179.8676 -179.5568 0.2798 -0.4152 179.7804 179.5779 -0.2264 60.2058 -179.8537 -59.8659 -60.5213 59.4192 179.407 -177.7701 -57.8296 62.1582 0.0593 179.8642 -179.7777 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 280.19349999999986 AuxInfo=1/0/N:22,19,20,21,9,10,17,18,7,8,16,14,15,12,13,11,6,5,4,2,3,1/E:(3,4)(5,6)(7,8)(9,10)(12,13)(14,15)(20,21)/CRV:3.3,4.3,7.3,8.3,12.3,13.3,14.3,15.3,16.3,20.1,21.1,22.1/rA:42O1O1O1NNCCCCCC3C3C3C3C3CC3C3CC3C3CHHHHHHHHHHHHHHHHHHHH/rB:;;;;s4;s6;s6;s7;s8s9;s1s5s6;s2s4;s3s4;s12;s13s14;s5;s14;s15;s16;s17;s18s20;s19;s7;s7;s8;s8;s9;s9;s10;s10;s5;s16;s16;s17;s18;s19;s19;s20;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.599649 0.000000 3.566789 4.643259 0.000000 2.661140 2.354445 2.354149 0.000000 2.275892 4.612539 4.642042 3.725095 0.000000 2.446597 2.977081 2.974464 1.487201 2.511918 0.000000 3.515041 4.390653 2.795193 2.509044 3.059171 1.548113 0.000000 3.527146 2.798163 4.390339 2.510187 3.026744 1.547606 2.467042 0.000000 4.531445 5.078741 4.314711 3.718787 3.312500 2.476198 1.535843 2.482776 0.000000 4.542321 4.316213 5.075604 3.717652 3.302491 2.476891 2.481302 1.536156 1.540840 0.000000 1.221432 3.550666 3.533738 2.441209 1.387648 1.565932 2.563617 2.569172 3.370274 3.378446 0.000000 3.169457 1.202425 3.546114 1.450871 4.519355 2.584328 3.861701 3.001634 4.863338 4.466341 3.247114 0.000000 3.150370 3.546004 1.202681 1.450678 4.535180 2.582994 2.999429 3.862511 4.466538 4.861261 3.237793 2.396679 0.000000 3.919395 2.452583 3.551160 2.345995 5.674813 3.773205 4.817818 4.441593 6.026860 5.841170 4.310731 1.501321 2.378460 0.000000 3.910413 3.551199 2.452756 2.346049 5.682380 3.772743 4.439094 4.819779 5.842024 6.025168 4.306683 2.378831 1.501151 1.420401 0.000000 2.795746 5.681971 5.623233 4.937114 1.483144 3.904180 4.417028 4.448157 4.674746 4.702586 2.497510 5.607839 5.577439 6.628133 6.613015 0.000000 5.015077 3.156875 4.817657 3.699950 6.873029 5.086671 6.183707 5.588460 7.345187 7.038343 5.533211 2.607966 3.692625 1.378732 2.439633 7.730050 0.000000 5.000994 4.817610 3.157331 3.700033 6.885587 5.085997 5.585632 6.185756 7.038976 7.343186 5.526896 3.692966 2.607993 2.439636 1.378743 7.704026 2.851940 0.000000 3.802651 6.961851 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2.212643 3.365094 2.616799 4.469269 3.159008 5.253522 4.655802 4.099298 6.630480 5.663124 4.193944 7.378752 6.974743 4.609645 1.751158 0.000000 3.431351 2.632855 5.118053 3.057292 2.916738 2.210564 3.386977 1.104728 3.358953 2.211759 2.621229 3.171644 4.472537 4.667894 5.261494 4.146715 5.677368 6.638305 5.396594 6.987786 7.389180 5.796540 4.063706 4.159842 0.000000 4.225240 2.423867 4.578825 2.555952 4.095645 2.196555 3.038803 1.108531 3.129690 2.184064 3.445462 2.723970 3.900025 4.099590 4.628581 5.501654 5.132192 5.967411 6.557569 6.378179 6.723222 6.924519 3.237627 4.069215 1.752077 0.000000 5.520478 5.742040 4.701297 4.345017 4.410524 3.330043 2.182872 3.247454 1.104447 2.192948 4.402171 5.487664 4.950426 6.555985 6.297421 5.750618 7.853711 7.416743 5.994646 8.789146 8.602051 5.775810 2.323952 2.831818 4.212426 3.610446 0.000000 4.740067 5.877327 4.867613 4.494547 3.113602 3.133971 2.190625 3.246451 1.103389 2.195369 3.571216 5.674611 5.157921 6.838557 6.591595 4.262180 8.175676 7.757734 4.364344 9.155974 8.976896 4.026586 2.995458 2.380826 3.911112 4.066688 1.759527 0.000000 4.767027 4.873254 5.883083 4.500773 3.108379 3.143071 3.254482 2.190192 2.195533 1.103456 3.593825 5.163647 5.680915 6.597344 6.844695 4.318925 7.763081 8.181782 5.081552 8.982418 9.161837 4.840730 4.063219 3.932429 2.375354 2.989463 2.919009 2.338016 0.000000 5.529247 4.695968 5.728106 4.334138 4.399264 3.324066 3.236366 2.182695 2.192653 1.104416 4.407887 4.941158 5.474562 6.286061 6.542724 5.786121 7.405807 7.839474 6.529107 8.589651 8.775302 6.368589 3.582666 4.208140 2.838793 2.321647 2.329026 2.926191 1.759857 0.000000 3.186367 5.015613 4.977799 4.091537 1.013715 2.674651 2.853628 2.880171 2.648234 2.675585 2.104848 4.983272 4.963944 6.229459 6.220375 2.137914 7.471956 7.456763 2.805227 8.543453 8.536980 2.947719 3.958933 2.888641 2.922314 3.984524 3.721889 2.281148 2.338630 3.753608 0.000000 2.344699 5.492030 5.535629 4.861507 2.125942 4.126521 4.861310 4.826849 5.390796 5.380046 2.570046 5.364525 5.387807 6.217656 6.229696 1.119052 7.213474 7.234318 2.186147 8.106466 8.115525 3.501670 5.826897 4.522446 4.452677 5.785712 6.473522 5.126849 5.120971 6.459574 3.022873 0.000000 3.603589 6.026903 6.599405 5.647006 2.116091 4.548393 5.149928 4.753408 5.152581 4.918957 3.251741 6.161085 6.457034 7.289534 7.439883 1.112275 8.323705 8.586664 2.194669 9.377965 9.492874 2.738740 6.234488 4.978300 4.251230 5.804351 6.225416 4.701744 4.315402 5.935624 2.506401 1.792597 0.000000 5.431713 3.035926 5.708607 4.243474 7.175315 5.495436 6.727701 5.733563 7.744646 7.225330 5.912133 2.915514 4.534490 2.158126 3.436051 8.013029 1.090559 3.942490 9.211068 2.185933 3.431853 10.275150 6.589155 7.268903 5.659793 5.208724 8.281654 8.586621 7.877481 7.528037 7.761388 7.497368 8.478555 0.000000 5.408754 5.708630 3.036562 4.243591 7.196538 5.494332 5.730604 6.729394 7.225403 7.742241 5.901702 4.534862 2.915708 3.436031 2.158119 7.968686 3.942461 1.090530 8.403198 3.431813 2.185894 9.504098 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0.85921 0.97334 0.83650 1.24771 1.09505 1.07348 0.36008 0.34533 0.23824 1.15930 0.83085 0.81992 0.78099 0.95894 1.08738 1.00312 0.18178 0.35916 0.16759 1.15915 0.83115 0.82140 0.72189 0.95962 1.02153 1.13198 0.09694 0.22397 0.41030 1.17441 0.81375 0.73368 0.53671 0.74909 0.89921 0.90521 -0.04194 -0.02975 -0.02738 1.17427 0.81412 0.72324 0.65562 0.90193 0.91203 0.85776 0.16673 0.18411 0.11555 1.17427 0.81413 0.72325 0.65616 0.90582 0.84595 0.92046 0.15542 0.12547 0.17998 1.17428 0.81420 0.72220 0.62261 0.89739 0.88085 0.88914 0.18341 0.16407 0.13926 1.17428 0.81422 0.72215 0.62198 0.89524 0.91267 0.86002 0.18082 0.20355 0.10443 1.17451 0.81397 0.79117 0.23169 0.85587 0.86905 0.77539 0.06277 0.08206 0.14479 1.17450 0.81377 0.79509 0.21220 0.88714 0.79553 0.82513 0.14496 0.12035 0.13083 1.17450 0.81377 0.79520 0.21210 0.89509 0.77085 0.84156 0.12739 0.16225 0.10330 1.17430 0.81371 0.75144 0.49780 0.90478 0.82664 0.89884 -0.00623 0.09614 -0.13594 1.17430 0.81371 0.75143 0.49762 0.89916 0.83994 0.89128 -0.00318 0.08251 -0.12729 1.17432 0.81428 0.73060 0.63574 0.90190 0.83598 0.89036 0.12976 0.12832 0.11877 1.17436 0.81399 0.75456 0.55119 0.89863 0.81224 0.91623 0.06483 0.19154 0.19203 1.17436 0.81399 0.75456 0.55090 0.89804 0.81444 0.91464 0.06766 0.18385 0.19742 1.17429 0.81428 0.72675 0.59864 0.88094 0.89144 0.89124 0.08934 0.14447 0.14587 1.17440 0.81412 0.75868 0.51187 0.91595 0.80507 0.89219 0.14057 0.13943 0.06465 1.17440 0.81412 0.75867 0.51188 0.91154 0.81600 0.88568 0.11766 0.19704 0.03013 1.17422 0.81437 0.72707 0.66845 0.89278 0.90599 0.92253 0.16382 0.20466 0.21613 0.51004 0.23978 0.51252 0.23510 0.51206 0.23223 0.51017 0.24005 0.51541 0.24754 0.51913 0.26152 0.51863 0.25496 0.51559 0.24939 0.50117 0.18373 0.50178 0.24032 0.51229 0.28330 0.51350 0.21887 0.51354 0.21893 0.51228 0.28198 0.51069 0.26540 0.51687 0.24490 0.51688 0.24494 0.51428 0.26976 0.51374 0.25513 0.51683 0.28374 -0.9963 -0.9954 -0.8917 1.6669 -94.1812 -128.7358 -135.7995 5.4548 1.2246 3.1919 25.3910 -9.1636 -16.2273 5.4548 1.2246 3.1919 90.0075 8.2765 18.8882 3.3015 52.9730 25.9723 15.9135 6.5504 -10.2388 -7.7386 -6537.6860 -1600.0849 -1126.6548 33.3241 -89.7251 -98.5375 -16.6553 -138.7688 1.2347 -1426.9217 -1321.0552 -458.2926 -46.8098 -81.8598 -22.5830 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 280.19349999999986 AuxInfo=1/0/N:22,19,20,21,9,10,17,18,7,8,16,14,15,12,13,11,6,5,4,2,3,1/E:(3,4)(5,6)(7,8)(9,10)(12,13)(14,15)(20,21)/CRV:3.3,4.3,7.3,8.3,12.3,13.3,14.3,15.3,16.3,20.1,21.1,22.1/rA:42O1O1O1NNCCCCCC3C3C3C3C3CC3C3CC3C3CHHHHHHHHHHHHHHHHHHHH/rB:;;;;s4;s6;s6;s7;s8s9;s1s5s6;s2s4;s3s4;s12;s13s14;s5;s14;s15;s16;s17;s18s20;s19;s7;s7;s8;s8;s9;s9;s10;s10;s5;s16;s16;s17;s18;s19;s19;s20;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.152428 0.000000 4.668881 4.733087 0.000000 3.460337 2.414903 2.396769 0.000000 2.327142 4.872381 2.896999 3.042480 0.000000 2.492801 3.092025 3.006681 1.501918 2.498660 0.000000 3.586583 4.404146 3.001513 2.539359 3.031529 1.564843 0.000000 2.795176 2.872022 4.491751 2.554996 3.803491 1.554737 2.417483 0.000000 3.613406 5.176515 4.483218 3.797310 3.726778 2.444293 1.549370 2.496833 0.000000 3.208192 4.419774 5.240558 3.809214 4.221517 2.458911 2.478732 1.556263 1.565675 0.000000 1.268352 3.897835 3.426895 2.513474 1.378395 1.579302 2.597167 2.554791 3.067003 3.107522 0.000000 4.138548 1.250823 3.573865 1.448080 4.223655 2.631026 3.819135 3.029149 4.907598 4.533786 3.527619 0.000000 4.415075 3.563548 1.264764 1.426253 3.205705 2.580759 3.061890 3.885596 4.552106 4.948246 3.284683 2.356612 0.000000 5.371911 2.466566 3.574196 2.350510 4.976421 3.816801 4.763618 4.460200 6.065050 5.908166 4.625594 1.498211 2.351960 0.000000 5.507134 3.573872 2.470303 2.345775 4.504307 3.797430 4.422027 4.841025 5.894452 6.102441 4.521765 2.364435 1.491440 1.411660 0.000000 2.853249 5.998040 4.062900 4.404900 1.474398 3.896495 4.425372 5.040571 4.884151 5.331187 2.492804 5.436182 4.471773 6.107469 5.626879 0.000000 6.554706 3.156698 4.858983 3.727345 6.294276 5.156572 6.126652 5.616491 7.390449 7.113578 5.926947 2.627290 3.693034 1.402474 2.455576 7.331537 0.000000 6.779028 4.859929 3.161007 3.721400 5.520236 5.127056 5.579484 6.226756 7.102851 7.440502 5.760384 3.706085 2.625029 2.457831 1.403145 6.498216 2.881374 0.000000 3.634361 6.131230 4.491362 4.818112 2.526148 4.727518 5.531646 5.876595 6.190694 6.466688 3.400759 5.562344 4.736651 5.987270 5.555794 1.548626 7.024755 6.258340 0.000000 7.657841 4.547435 5.235192 4.705699 7.058750 6.198891 7.006962 6.845495 8.388622 8.292284 6.919761 3.860911 4.264226 2.411690 2.794866 8.023913 1.419685 2.469812 7.594823 0.000000 7.753743 5.234862 4.550315 4.703630 6.732666 6.187036 6.778312 7.100783 8.265492 8.432453 6.850490 4.274647 3.855362 2.797123 2.411196 7.662648 2.470753 1.419244 7.257911 1.418565 0.000000 4.764994 6.434927 3.996376 4.899758 3.121219 5.183126 5.849498 6.533493 6.804877 7.257922 4.194542 5.630358 4.379621 5.672992 4.979551 2.586695 6.625570 5.367481 1.543663 6.920579 6.361882 0.000000 4.505873 4.365234 3.189592 2.664010 3.985236 2.173200 1.107398 2.727739 2.197006 2.934091 3.529996 3.748742 3.089847 4.548891 4.237522 5.423943 5.830993 5.331020 6.418181 6.663980 6.454554 6.575563 0.000000 3.964673 5.145688 2.480989 2.955037 2.730474 2.253721 1.099843 3.424311 2.225756 3.436759 2.831736 4.371375 2.993667 5.081772 4.442691 4.031658 6.470254 5.425748 5.174486 7.180395 6.741108 5.328280 1.781341 0.000000 2.478741 2.607927 5.108100 2.991179 4.046670 2.211930 3.395983 1.098213 3.395055 2.219510 2.685726 3.111850 4.393620 4.608191 5.197180 5.088315 5.636687 6.599661 5.749235 6.949994 7.355718 6.552014 3.790562 4.312000 0.000000 3.844976 2.599926 4.717353 2.666921 4.644489 2.179833 2.793920 1.104420 3.058749 2.206639 3.494832 2.827548 3.956153 4.166954 4.682550 5.969221 5.203664 6.032649 6.719964 6.440599 6.787344 7.215478 2.648160 3.849598 1.785803 0.000000 4.709458 5.951933 5.101988 4.598251 4.711639 3.390691 2.203338 3.314852 1.104097 2.236099 4.153375 5.675524 5.241099 6.756654 6.539196 5.856571 8.051089 7.675727 7.201395 9.001279 8.838385 7.736129 2.428122 2.740134 4.272959 3.612814 0.000000 3.405612 5.844152 4.735086 4.348720 3.416261 2.931694 2.190964 3.196472 1.105273 2.208766 2.977984 5.547940 4.994693 6.691132 6.423929 4.319393 8.053152 7.595581 5.754180 9.020355 8.822932 6.489228 3.080625 2.443852 3.893698 3.967708 1.777610 0.000000 2.838487 4.906207 5.853704 4.446132 4.277574 3.030468 3.264412 2.191978 2.209302 1.102412 3.139483 5.132838 5.607571 6.559867 6.788322 5.135213 7.752326 8.143353 6.288581 8.967237 9.136429 7.281833 3.917933 4.069784 2.383427 3.046890 2.933541 2.340999 0.000000 4.242979 4.847548 6.052697 4.540913 5.302844 3.354651 3.207636 2.202819 2.226591 1.104296 4.185654 5.093682 5.695150 6.452288 6.743583 6.434219 7.566997 8.068625 7.561223 8.770298 8.987784 8.325188 3.345531 4.211331 2.810377 2.383618 2.403927 2.991519 1.781583 0.000000 3.228176 5.007846 1.981143 2.835213 1.028887 2.593008 2.798410 4.091366 3.818772 4.556526 2.075179 4.144184 2.586606 4.668716 3.944623 2.175682 6.011864 4.838031 3.023580 6.631970 6.141424 3.112669 3.602116 2.231504 4.529177 4.756704 4.673697 3.647406 4.827690 5.572409 0.000000 2.454184 6.195526 4.938013 4.885587 2.085631 4.123965 4.712509 4.981593 4.840617 5.096836 2.579216 5.838410 5.222630 6.705443 6.400798 1.103815 7.919243 7.385653 2.182875 8.740562 8.507889 3.528483 5.775867 4.493310 4.894411 6.009918 5.836225 4.163341 4.681395 6.185418 2.999368 0.000000 3.792640 6.911562 4.260187 5.085588 2.103092 4.552741 4.743546 5.776558 5.175216 5.886984 3.308822 6.246676 4.940921 6.820166 6.151960 1.107281 8.074019 6.890773 2.188378 8.655212 8.136459 2.816223 5.734390 4.126421 5.965572 6.680835 6.026038 4.492426 5.727413 6.968475 2.435693 1.794591 0.000000 6.780569 3.007526 5.748567 4.262104 6.875184 5.560563 6.647095 5.744988 7.770369 7.277904 6.328092 2.930135 4.525344 2.176515 3.448136 7.891321 1.094386 3.975676 7.574419 2.202026 3.470249 7.336575 6.353382 7.127242 5.611564 5.270205 8.440610 8.468800 7.866224 7.645821 6.721741 8.362511 8.720788 0.000000 7.158365 5.750586 3.014032 4.252803 5.583955 5.512168 5.736645 6.761551 7.282787 7.831665 6.051552 4.539451 2.933428 3.450362 2.177967 6.480854 3.975637 1.094342 6.282412 3.469267 2.201278 5.223630 5.526227 5.378741 7.226431 6.645243 7.800563 7.688813 8.532934 8.500101 4.772245 7.454473 6.700923 5.069877 0.000000 4.308773 7.107586 5.544307 5.901314 3.449484 5.715601 6.479260 6.779067 6.994774 7.256275 4.288556 6.614991 5.841673 7.051814 6.640236 2.163145 8.038993 7.287283 1.108309 8.585347 8.248966 2.182406 7.416668 6.097111 6.581646 7.679387 7.997540 6.436899 6.949576 8.355162 4.001058 2.452507 2.528866 8.551697 7.271319 0.000000 3.227321 5.408205 4.692244 4.494949 2.760794 4.495286 5.570662 5.470254 6.220174 6.234854 3.206421 4.993966 4.637516 5.490873 5.311104 2.170153 6.438673 6.122017 1.106610 7.123355 6.985123 2.189623 6.407441 5.420137 5.170434 6.283750 7.286178 5.907289 6.034310 7.297245 3.381079 2.505768 3.090351 6.865303 6.335903 1.777018 0.000000 8.610300 5.308380 6.324104 5.743902 8.106052 7.224213 8.062545 7.775232 9.418173 9.248886 7.936697 4.786436 5.358070 3.409200 3.889951 9.028114 2.179946 3.453883 8.513315 1.095214 2.175827 7.821702 7.687559 8.265517 7.815834 7.318411 10.019320 10.072135 9.915369 9.679425 7.706841 9.727243 9.680253 2.537246 4.366516 9.465808 7.993257 0.000000 8.759773 6.323816 5.312317 5.740829 7.603184 7.206232 7.711364 8.167388 9.224785 9.468739 7.830402 5.368602 4.782927 3.892150 3.409175 8.458919 3.454711 2.179905 7.980525 2.175891 1.095169 6.938728 7.366760 7.587738 8.442841 7.849428 9.761041 9.759981 10.182961 10.023560 6.956169 9.357925 8.854771 4.367393 2.536873 8.925106 7.776176 2.491898 0.000000 5.426243 7.330242 4.249115 5.567625 3.520782 5.749132 6.157747 7.171018 7.082001 7.735462 4.778594 6.454194 4.903208 6.463209 5.597646 2.861146 7.459111 5.858224 2.200183 7.656715 6.938063 1.106965 6.896321 5.466509 7.302531 7.867985 7.932267 6.671100 7.768386 8.805280 3.362219 3.842819 2.641911 8.241662 5.515608 2.541287 3.114555 8.574406 7.422839 0.000000 5.506786 6.833151 4.799074 5.567516 4.116882 6.014133 6.808013 7.299850 7.797581 8.141989 5.053328 6.076618 5.031218 5.957436 5.354336 3.543825 6.717001 5.584091 2.197974 6.898668 6.382701 1.105073 7.481300 6.343186 7.214214 7.936697 8.751419 7.521000 8.148266 9.197948 4.139486 4.363291 3.832489 7.390286 5.486987 2.532315 2.531570 7.696218 6.870050 1.786595 0.000000 4.610954 5.685112 3.017201 4.023864 2.832675 4.519521 5.171120 5.935773 6.301606 6.774245 3.825310 4.760734 3.347402 4.689354 3.900913 2.861257 5.679883 4.293020 2.201959 5.951346 5.349329 1.105778 5.772902 4.674449 6.052874 6.497328 7.196600 6.147705 6.953549 7.795925 2.565992 3.877982 3.176006 6.460569 4.172504 3.111036 2.563501 6.896828 5.968035 1.786695 1.784786 0.000000 0.3849810 0.2275935 0.1769881 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 252 252 252 252 252 MxSgAt= 42 MxSgA2= 42. 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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= 14878 NPrTT= 75988 LenC2= 13324 LenP2D= 42279. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 260 RedAO= T EigKep= 6.47D-04 NBF= 260 NBsUse= 260 1.00D-06 EigRej= -1.00D+00 NBFU= 260 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 252 252 253 253 253 MxSgAt= 42 MxSgA2= 42. 1 Closed 1 0 1 -993.223947445862 -993.045407734494 0.178539711368 -993.584577914007 -0.539170179513 -993.679394658838 -0.094816744831 -993.726317340721 -0.046922681883 -993.730923014380 -0.004605673659 -993.731234592714 -0.000311578334 -993.731247571859 -0.000012979144 -993.731252128546 -0.000004556687 -993.731298116156 -0.000045987610 -993.731297466060 0.000000650095 -993.731298590674 -0.000001124613 -993.731298687017 -0.000000096343 -993.731298726465 -0.000000039448 -993.731298727392 -0.000000000928 -993.731298727470 -0.000000000078 -993.731298727496 -0.000000000026 -993.731298727 17 9.897440935918e+02 -6.000438432499e+03 2.175511115754e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=584753629. IVT= 224554 IEndB= 224554 NGot= 939524096 MDV= 363660128 LenX= 363660128 LenY= 363592087 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= 33930 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -3.91979270e-01 -3.91633904e-01 -3.50824140e-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 8 8 8 7 7 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 0.035633385 0.048899549 0.021523772 -0.015175400 -0.039548918 0.065032437 -0.025600179 0.030965212 -0.066260545 0.004116280 0.004236454 0.001782559 -0.000952903 0.008644543 0.002603439 0.010759871 0.006950139 0.002313949 0.004179743 0.001984690 -0.014141992 0.005455905 -0.010195460 0.009815610 -0.007660188 -0.003027433 -0.009444306 -0.007110296 -0.010218543 0.003944899 -0.030751281 -0.041254222 -0.015496691 0.013101270 0.041250176 -0.068395900 0.024008903 -0.032914290 0.069754783 -0.016409729 0.000446433 -0.012369138 -0.014767652 -0.011105091 0.009109704 0.007310476 0.002355265 0.007040675 0.010400655 -0.001745803 0.010545271 0.008821588 0.008431894 -0.008485174 0.001689810 0.008843284 0.000326949 0.005657314 -0.006064683 0.014990756 0.003300088 0.009385832 -0.013866916 -0.004705613 0.001385491 -0.003445996 -0.001702992 -0.000276988 0.005169425 0.000238159 -0.001264586 0.000940448 0.000162235 0.000061714 -0.002185366 -0.002158739 0.003973678 -0.002961883 -0.000517120 0.000834405 -0.000546138 -0.002650510 0.000908974 -0.000392534 -0.002027728 0.000095793 0.000922300 -0.000183553 -0.000025218 0.000831321 -0.000110400 -0.006748517 -0.002234794 -0.002338157 -0.010167468 -0.005716573 -0.000441001 0.001705894 -0.002355206 -0.000467349 -0.001554042 0.002377414 -0.000844730 0.001112639 -0.002531253 -0.000889136 -0.001234927 0.001178778 0.001019601 -0.001184284 0.002142833 0.002915017 0.000752682 0.001029913 0.002810089 0.001476527 -0.000313056 -0.003297355 -0.001156263 0.005758581 -0.003001823 0.001954030 -0.004149715 0.002183445 -0.006968561 -0.003842640 0.069754783 0.016846570 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -993.755665574883 -993.755721185037 -0.000055610155 -993.755918977874 -0.000197792837 -993.755897872889 0.000021104985 -993.755921256520 -0.000023383631 -993.755921901670 -0.000000645150 -993.755922091183 -0.000000189513 -993.755922139748 -0.000000048565 -993.755922141409 -0.000000001661 -993.755922141511 -0.000000000102 -993.755922141571 -0.000000000060 -993.755922141566 0.000000000005 -993.755922142 12 9.888747272475e+02 -6.029714434875e+03 2.190431725304e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=584753629. IVT= 224554 IEndB= 224554 NGot= 939524096 MDV= 363660128 LenX= 363660128 LenY= 363592087 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= 33930 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 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 -18.781878 -18.776804 -18.727465 -14.068580 -14.014777 -10.038120 -10.035650 -9.993098 -9.965669 -9.948238 -9.947319 -9.944340 -9.943513 -9.942780 -9.942475 -9.925399 -9.899455 -9.892209 -9.889733 -9.884709 -9.882097 -9.881880 -0.995102 -0.979019 -0.940256 -0.892631 -0.835326 -0.817103 -0.769271 -0.725548 -0.715837 -0.701621 -0.659610 -0.642346 -0.622741 -0.620769 -0.595838 -0.566416 -0.557214 -0.539584 -0.520208 -0.509646 -0.503014 -0.483277 -0.470865 -0.448450 -0.442714 -0.433508 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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 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S 1.13251 0.85918 0.97137 0.86219 1.14583 1.19440 1.03936 0.37472 0.41868 0.25689 1.13255 0.85910 0.98047 0.85847 1.25332 1.07408 1.04000 0.40427 0.32236 0.24478 1.13250 0.85916 0.97060 0.87272 1.15971 1.14937 1.07012 0.33003 0.39975 0.30204 1.15930 0.83085 0.82207 0.76980 0.99800 1.04678 1.00395 0.21184 0.29231 0.16847 1.15917 0.83111 0.82395 0.72545 1.04462 1.03439 1.03204 0.25644 0.24816 0.20837 1.17446 0.81378 0.73110 0.56950 0.76476 0.85031 0.91457 -0.00644 0.00940 -0.03410 1.17431 0.81414 0.72380 0.65272 0.90720 0.88287 0.86522 0.16928 0.16136 0.12863 1.17428 0.81414 0.72339 0.66311 0.90399 0.82815 0.93120 0.14431 0.11721 0.20342 1.17430 0.81422 0.72232 0.63722 0.89935 0.88101 0.87284 0.17830 0.13915 0.11512 1.17430 0.81423 0.72202 0.63297 0.89322 0.89828 0.86226 0.16255 0.15854 0.11620 1.17455 0.81401 0.78617 0.26514 0.83129 0.81528 0.82895 0.12511 0.10724 0.04796 1.17455 0.81381 0.79294 0.24786 0.83938 0.81447 0.82803 0.19224 0.13216 0.10585 1.17453 0.81380 0.79094 0.24943 0.88626 0.79623 0.80446 0.09018 0.15129 0.12974 1.17430 0.81373 0.75044 0.50078 0.89959 0.83821 0.88704 -0.01344 0.08883 -0.11299 1.17430 0.81374 0.74971 0.50066 0.87633 0.85801 0.89430 -0.02048 0.07415 -0.11953 1.17432 0.81428 0.73321 0.62377 0.83061 0.86126 0.94137 0.12254 0.07732 0.19241 1.17439 0.81401 0.75557 0.56243 0.87965 0.82297 0.90542 0.09350 0.15302 0.18967 1.17439 0.81402 0.75540 0.55963 0.88371 0.82245 0.90231 0.10304 0.15074 0.19119 1.17431 0.81429 0.72709 0.60355 0.90352 0.85904 0.88962 0.15378 0.06964 0.15109 1.17444 0.81415 0.75960 0.52566 0.90442 0.81958 0.86968 0.17011 0.12766 0.04423 1.17444 0.81415 0.75933 0.52512 0.88402 0.83511 0.87521 0.07128 0.20009 0.07264 1.17425 0.81439 0.72458 0.68481 0.90520 0.90227 0.89538 0.19884 0.20307 0.18556 0.51279 0.27933 0.51453 0.22695 0.50943 0.21118 0.51460 0.26556 0.51480 0.27871 0.51531 0.25572 0.51433 0.23330 0.51573 0.28347 0.47995 0.16969 0.50972 0.24032 0.51428 0.28150 0.51036 0.21757 0.51078 0.21847 0.51283 0.28704 0.51222 0.26020 0.51401 0.24555 0.51409 0.24580 0.51051 0.28292 0.51099 0.26850 0.51117 0.26442 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 O O O N N 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 -0.255124 -0.169409 -0.245995 -0.303367 -0.363686 0.212652 -0.479540 -0.503198 -0.433831 -0.434563 0.204307 0.058715 0.113137 0.173498 0.198815 -0.371104 -0.350629 -0.356876 -0.345935 -0.209520 -0.211372 -0.688361 0.207887 0.258519 0.279387 0.219844 0.206489 0.228975 0.252363 0.200798 0.350362 0.249959 0.204218 0.272078 0.270753 0.200126 0.227588 0.240443 0.240108 0.206572 0.220509 0.224408 0.00000 1.26072573e+00 1.01497654e+00 -1.30170171e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 3.2044 2.5798 -3.3086 5.2793 -115.5126 -121.9478 -140.3197 4.1658 5.0376 4.6251 10.4141 3.9789 -14.3930 4.1658 5.0376 4.6251 209.9942 39.6958 3.0234 56.3904 77.5805 -13.4662 71.1532 33.6104 -11.2685 -14.2625 -4474.3867 -3134.2233 -1084.7723 -371.1164 208.0358 -413.3657 140.6889 95.2516 160.4618 -1242.9605 -992.6147 -694.5946 48.7698 -9.6561 -134.1400 0 -993.7559221 4.046E-9 2.617E-5 7.7426328,2.9581895,-10.7008223,3.0971938,3.7453462,3.4386659 C01 [X(C17H20N2O3)] 1.2607257 1.0149765 -1.3017017 @ -0.000054765 -0.000004428 0.000058706 -0.000024189 0.000014895 -0.000056323 0.000019169 0.000010103 0.000013697 -0.000082151 -0.000043112 -0.000008729 0.000033204 0.000005792 -0.000020286 0.000044738 0.000106313 -0.000010162 -0.000053999 -0.000012704 -0.000016804 -0.000003332 -0.000059155 -0.000042806 -0.000011139 0.000022425 -0.000016585 0.000023052 -0.000000941 0.000040933 0.000081148 -0.000030365 -0.000035577 0.000062799 -0.000028006 0.000079083 -0.000004767 -0.000037923 -0.000036577 -0.000021434 -0.000008498 0.000004705 -0.000008806 0.000031954 -0.000004054 -0.000070526 0.000014445 -0.000018706 0.000002954 -0.000001768 -0.000003484 -0.000004925 -0.000012089 0.000014610 0.000010780 -0.000014802 0.000044933 0.000001132 -0.000005521 0.000000569 0.000002983 -0.000009356 0.000004525 0.000010056 0.000007662 -0.000029681 0.000021081 0.000000927 -0.000000523 0.000018750 -0.000016889 0.000001847 -0.000000921 0.000006736 0.000019962 -0.000000535 0.000011147 0.000004622 0.000004704 0.000017893 -0.000003892 -0.000011549 -0.000002311 0.000006737 0.000000202 0.000015527 -0.000011462 -0.000003962 0.000008699 0.000001899 -0.000031112 0.000005926 0.000008839 0.000018389 -0.000005256 -0.000000018 0.000025615 0.000003911 -0.000003775 -0.000002035 -0.000007710 0.000002363 0.000003097 -0.000000123 0.000000392 0.000004104 0.000020148 -0.000008838 -0.000003424 0.000002146 -0.000012305 -0.000000111 -0.000003849 0.000001522 0.000002159 -0.000003463 0.000003962 0.000001264 -0.000007519 0.000016686 0.000003052 0.000004684 0.000007075 -0.000000752 0.000004452 0.000002921 280.19349999999986 AuxInfo=1/0/N:22,19,20,21,9,10,17,18,7,8,16,14,15,12,13,11,6,5,4,2,3,1/E:(3,4)(5,6)(7,8)(9,10)(12,13)(14,15)(20,21)/CRV:3.3,4.3,7.3,8.3,12.3,13.3,14.3,15.3,16.3,20.1,21.1,22.1/rA:42O1O1O1NNCCCCCC3C3C3C3C3CC3C3CC3C3CHHHHHHHHHHHHHHHHHHHH/rB:;;;;s4;s6;s6;s7;s8s9;s1s5s6;s2s4;s3s4;s12;s13s14;s5;s14;s15;s16;s17;s18s20;s19;s7;s7;s8;s8;s9;s9;s10;s10;s5;s16;s16;s17;s18;s19;s19;s20;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2032 CBGUSER 000254462 EM64L-G09RevD.01 14-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 120 C1[X(C17H20N2O3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 280.19349999999986 0 1 AuxInfo=1/0/N:22,19,20,21,9,10,17,18,7,8,16,14,15,12,13,11,6,5,4,2,3,1/E:(3,4)(5,6)(7,8)(9,10)(12,13)(14,15)(20,21)/CRV:3.3,4.3,7.3,8.3,12.3,13.3,14.3,15.3,16.3,20.1,21.1,22.1/rA:42O1O1O1NNCCCCCC3C3C3C3C3CC3C3CC3C3CHHHHHHHHHHHHHHHHHHHH/rB:;;;;s4;s6;s6;s7;s8s9;s1s5s6;s2s4;s3s4;s12;s13s14;s5;s14;s15;s16;s17;s18s20;s19;s7;s7;s8;s8;s9;s9;s10;s10;s5;s16;s16;s17;s18;s19;s19;s20;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-5271.inp" -scrdir="/scratch/" chk=000254462-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 000254462 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 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 (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| 0.000261 0.000081 0.112449 0.026577 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.006304e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1856.6520498129 260 608 260 80 80 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 42 42 42 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 0 280.19349999999986 AuxInfo=1/0/N:22,19,20,21,9,10,17,18,7,8,16,14,15,12,13,11,6,5,4,2,3,1/E:(3,4)(5,6)(7,8)(9,10)(12,13)(14,15)(20,21)/CRV:3.3,4.3,7.3,8.3,12.3,13.3,14.3,15.3,16.3,20.1,21.1,22.1/rA:42O1O1O1NNCCCCCC3C3C3C3C3CC3C3CC3C3CHHHHHHHHHHHHHHHHHHHH/rB:;;;;s4;s6;s6;s7;s8s9;s1s5s6;s2s4;s3s4;s12;s13s14;s5;s14;s15;s16;s17;s18s20;s19;s7;s7;s8;s8;s9;s9;s10;s10;s5;s16;s16;s17;s18;s19;s19;s20;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.152428 0.000000 4.668881 4.733087 0.000000 3.460338 2.414903 2.396769 0.000000 2.327142 4.872381 2.897000 3.042481 0.000000 2.492801 3.092026 3.006681 1.501919 2.498660 0.000000 3.586583 4.404146 3.001513 2.539359 3.031529 1.564843 0.000000 2.795176 2.872022 4.491751 2.554996 3.803492 1.554737 2.417483 0.000000 3.613406 5.176516 4.483218 3.797310 3.726778 2.444293 1.549371 2.496834 0.000000 3.208192 4.419775 5.240558 3.809214 4.221517 2.458911 2.478732 1.556264 1.565675 0.000000 1.268353 3.897835 3.426895 2.513474 1.378395 1.579301 2.597166 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2.197975 6.898667 6.382701 1.105074 7.481300 6.343186 7.214214 7.936697 8.751419 7.521001 8.148267 9.197949 4.139485 4.363292 3.832489 7.390285 5.486987 2.532316 2.531570 7.696218 6.870050 1.786594 0.000000 4.610953 5.685112 3.017201 4.023864 2.832675 4.519520 5.171119 5.935772 6.301606 6.774244 3.825309 4.760733 3.347402 4.689354 3.900914 2.861256 5.679883 4.293020 2.201959 5.951346 5.349330 1.105778 5.772902 4.674449 6.052874 6.497328 7.196599 6.147705 6.953549 7.795925 2.565991 3.877982 3.176006 6.460569 4.172505 3.111036 2.563501 6.896829 5.968035 1.786695 1.784786 0.000000 C17H20N2O3 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 0 280.19349999999986 AuxInfo=1/0/N:22,19,20,21,9,10,17,18,7,8,16,14,15,12,13,11,6,5,4,2,3,1/E:(3,4)(5,6)(7,8)(9,10)(12,13)(14,15)(20,21)/CRV:3.3,4.3,7.3,8.3,12.3,13.3,14.3,15.3,16.3,20.1,21.1,22.1/rA:42O1O1O1NNCCCCCC3C3C3C3C3CC3C3CC3C3CHHHHHHHHHHHHHHHHHHHH/rB:;;;;s4;s6;s6;s7;s8s9;s1s5s6;s2s4;s3s4;s12;s13s14;s5;s14;s15;s16;s17;s18s20;s19;s7;s7;s8;s8;s9;s9;s10;s10;s5;s16;s16;s17;s18;s19;s19;s20;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3849810 0.2275935 0.1769881 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= 14878 NPrTT= 75988 LenC2= 13324 LenP2D= 42279. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 260 RedAO= T EigKep= 6.47D-04 NBF= 260 NBsUse= 260 1.00D-06 EigRej= -1.00D+00 NBFU= 260 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 252 253 253 253 253 MxSgAt= 42 MxSgA2= 42. 1 Closed 1 0 1 -993.231223261086 -992.435941580725 0.795281680361 -993.078423810238 -0.642482229513 -991.418610644563 1.659813165675 -993.691847266566 -2.273236622003 -993.653959717767 0.037887548799 -993.746778722242 -0.092819004475 -993.752626815288 -0.005848093046 -993.755742292306 -0.003115477019 -993.755841196648 -0.000098904341 -993.755850599654 -0.000009403006 -993.755957148342 -0.000106548688 -993.755957200615 -0.000000052273 -993.755957608845 -0.000000408230 -993.755957755167 -0.000000146322 -993.755957799699 -0.000000044532 -993.755957807132 -0.000000007434 -993.755957807294 -0.000000000162 -993.755957807424 -0.000000000130 -993.755957807407 0.000000000016 -993.755957807 20 9.888745600782e+02 -6.029714241200e+03 2.190431673502e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=584754061. IVT= 224986 IEndB= 224986 NGot= 939524096 MDV= 363659696 LenX= 363659696 LenY= 363591655 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= 33930 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= 42. Will process 43 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111111 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= 939523412 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=584541441. 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= 33930 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 129 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 126 vectors produced by pass 0 Test12= 1.44D-14 1.00D-09 XBig12= 4.67D+02 1.06D+01. AX will form 126 AO Fock derivatives at one time. 126 vectors produced by pass 1 Test12= 1.44D-14 1.00D-09 XBig12= 1.35D+02 2.32D+00. 126 vectors produced by pass 2 Test12= 1.44D-14 1.00D-09 XBig12= 3.80D-01 9.94D-02. 126 vectors produced by pass 3 Test12= 1.44D-14 1.00D-09 XBig12= 2.27D-04 1.37D-03. 83 vectors produced by pass 4 Test12= 1.44D-14 1.00D-09 XBig12= 2.63D-08 1.72D-05. 7 vectors produced by pass 5 Test12= 1.44D-14 1.00D-09 XBig12= 3.88D-12 1.55D-07. 2 vectors produced by pass 6 Test12= 1.44D-14 1.00D-09 XBig12= 1.38D-15 2.49D-09. InvSVY: IOpt=1 It= 1 EMax= 3.91D-14 Solved reduced A of dimension 596 with 129 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 203.62 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 258.578 -13.693 183.262 2.742 30.989 169.019 433.052 -24.243 331.135 -3.764 142.875 402.363 (Enter /mnt/data/applications/G09/g09/l716.exe) PT4729.100S 2018-02-14T08:45:03.000+01:00 -18.78188 -18.77680 -18.72746 -14.06858 -14.01479 -10.03812 -10.03565 -9.99309 -9.96568 -9.94825 -9.94732 -9.94434 -9.94352 -9.94278 -9.94248 -9.92539 -9.89946 -9.89220 -9.88973 -9.88473 -9.88211 -9.88187 -0.99510 -0.97902 -0.94025 -0.89263 -0.83533 -0.81710 -0.76928 -0.72555 -0.71584 -0.70161 -0.65961 -0.64235 -0.62274 -0.62077 -0.59584 -0.56641 -0.55721 -0.53958 -0.52020 -0.50964 -0.50302 -0.48328 -0.47086 -0.44846 -0.44272 -0.43350 -0.42331 -0.42026 -0.41862 -0.40493 -0.39901 -0.38894 -0.38598 -0.38277 -0.36855 -0.36416 -0.35682 -0.35341 -0.35059 -0.34458 -0.34173 -0.33960 -0.32990 -0.30880 -0.30513 -0.29985 -0.29549 -0.29111 -0.29051 -0.28820 -0.26973 -0.26466 -0.26190 -0.25488 -0.24827 -0.23061 -0.20901 -0.19542 -0.13131 -0.08596 -0.02970 -0.02592 0.00366 0.07209 0.07486 0.08769 0.09004 0.09359 0.09866 0.10186 0.10430 0.11017 0.11573 0.11666 0.12148 0.12737 0.13037 0.13308 0.14069 0.14571 0.15003 0.15674 0.15843 0.16433 0.17729 0.18030 0.18279 0.18688 0.18843 0.19509 0.20192 0.20495 0.20916 0.21161 0.21467 0.22229 0.22871 0.23692 0.24325 0.25314 0.25881 0.26375 0.26653 0.27115 0.27615 0.27974 0.28274 0.28550 0.29204 0.29918 0.30093 0.31220 0.31470 0.31668 0.31726 0.32347 0.32592 0.33659 0.34010 0.34054 0.34573 0.35389 0.35898 0.36488 0.36725 0.37716 0.37905 0.38609 0.40011 0.40101 0.41230 0.41913 0.42161 0.43084 0.43262 0.44250 0.44587 0.45522 0.46277 0.47010 0.48234 0.48583 0.50033 0.50866 0.51704 0.52178 0.52622 0.54423 0.55450 0.55679 0.57359 0.58352 0.59578 0.60886 0.62010 0.65474 0.65785 0.66386 0.67793 0.70006 0.70604 0.72768 0.75435 0.77051 0.78051 0.79498 0.82075 0.83954 0.85974 0.86744 0.86893 0.88752 0.89645 0.91290 0.92929 0.93368 0.93770 0.96315 0.96742 0.97523 0.97923 0.99019 0.99315 1.02624 1.03041 1.03315 1.05844 1.06066 1.08183 1.08481 1.09385 1.10409 1.11975 1.12128 1.14803 1.16299 1.16903 1.17753 1.18239 1.20639 1.21489 1.23329 1.24183 1.25095 1.25899 1.31324 1.33757 1.34218 1.38413 1.43473 1.46091 1.52981 1.57940 1.69293 1.74777 1.79429 22.24747 22.45431 22.46366 22.50815 22.55116 22.55815 22.57148 22.58219 22.61100 22.62573 22.63333 22.65373 22.66052 22.66669 22.67566 22.70762 22.76745 31.50059 31.53978 41.53270 41.56054 41.59320 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 O O O N N 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 -0.255216 -0.169337 -0.246001 -0.303450 -0.363868 0.211915 -0.479589 -0.502798 -0.433585 -0.434846 0.204787 0.058711 0.113367 0.173587 0.198618 -0.370847 -0.350709 -0.356858 -0.345885 -0.209459 -0.211391 -0.688269 0.207916 0.258539 0.279343 0.219824 0.206472 0.228913 0.252450 0.200837 0.350344 0.249918 0.204140 0.272079 0.270795 0.200078 0.227544 0.240413 0.240137 0.206535 0.220481 0.224367 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 O O O N N C C C C C C C C C C C C C C C C C -0.255216 -0.169337 -0.246001 -0.303450 -0.013524 0.211915 -0.013134 -0.003630 0.001799 0.018441 0.204787 0.058711 0.113367 0.173587 0.198618 0.083211 -0.078630 -0.086063 0.081737 0.030953 0.028746 -0.036887 0.00000 -1.65875493e+00 5.44732789e-01 1.12517871e+00 2.58578291e+02 -1.36925939e+01 1.83262260e+02 2.74168814e+00 3.09893395e+01 1.69018612e+02 -14.2544 -4.9653 0.0007 0.0008 0.0009 7.5497 10.6252 32.2939 43.7338 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -13.0936 32.2222 43.7233 63.1058 72.0983 79.8030 102.5653 124.1768 129.5748 141.6908 165.9352 179.9578 196.1620 233.5361 239.8733 257.6755 262.6651 273.4845 332.5113 348.8875 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