Gaussian 09 GINC-KIMIK2073 CBGUSER 000125135 EM64L-G09RevD.01 18-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 418.27289999999977 0 1 AuxInfo=1/0/N:21,22,27,28,15,14,19,20,16,17,30,18,29,13,25,26,23,24,12,11,10,6,8,7,9,2,4,3,5,1/E:(1,2)(3,4)(7,8)(9,10)(15,16)(17,18)(22,24)(23,25)(26,28)(27,29)/CRV:1.3,2.3,3.3,4.3,11.2,12.3,13.3,15.3,16.3,17.3,18.3,19.2,23.1,25.1,27.1,29.1,30.1/rA:51S1OOO1O1OOO1O1NNN2CCCCCC3CCC3C3C3C3C3C3C3C3C3C2HHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;;;s10;s11s13;s13;s10;s10;s15;s11;s11;s18;s18;s2s4s16;s3s5s17;s6s8s19;s7s9s20;s21;s22;s12s27s28;s1s12;s13;s14;s14;s15;s15;s16;s16;s17;s17;s19;s19;s20;s20;s21;s22;s27;s28;s2;s3;s6;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-14041.inp" -scrdir="/scratch/" chk=000125135.chk nprocshared=4 mem=3GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000125135 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 32 16 16 16 16 16 16 16 16 14 14 14 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 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 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 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 0 0 0 0 0 0 0 0 0 2 2 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 2 2 3 3 4 5 6 6 7 7 8 9 10 10 10 11 11 11 12 12 13 13 13 14 14 15 15 15 16 16 16 17 17 17 18 18 19 19 19 20 20 20 21 21 22 22 27 27 28 28 30 23 48 24 49 23 24 25 50 26 51 25 26 13 16 17 14 19 20 29 30 14 15 31 32 33 18 34 35 23 36 37 24 38 39 21 22 25 40 41 26 42 43 27 44 28 45 29 46 29 47 1.5941 1.3574 0.981 1.3573 0.981 1.2246 1.2245 1.3573 0.981 1.3573 0.981 1.2245 1.2244 1.4683 1.4604 1.4604 1.4601 1.4632 1.4633 1.3981 1.1806 1.539 1.5437 1.0962 1.0941 1.0969 1.5112 1.0983 1.0973 1.5036 1.097 1.0958 1.5038 1.0945 1.0964 1.3949 1.3949 1.5037 1.0967 1.0966 1.5038 1.097 1.0944 1.3949 1.0867 1.3949 1.0862 1.395 1.087 1.3949 1.0869 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 23 24 25 26 13 13 16 14 14 19 29 10 10 10 14 14 15 11 11 11 13 13 32 13 13 13 18 18 34 10 10 10 23 23 36 10 10 10 24 24 38 15 15 21 11 11 11 25 25 40 11 11 11 26 26 42 18 18 27 18 18 28 2 2 4 3 3 5 6 6 8 7 7 9 21 21 29 22 22 29 12 12 27 2 3 6 7 10 10 10 11 11 11 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 29 29 29 48 49 50 51 16 17 17 19 20 20 30 14 15 31 15 31 31 13 32 33 32 33 33 18 34 35 34 35 35 23 36 37 36 37 37 24 38 39 38 39 39 21 22 22 25 40 41 40 41 41 26 42 43 42 43 43 27 44 44 28 45 45 4 16 16 5 17 17 8 19 19 9 20 20 29 46 46 29 47 47 27 28 28 111.8852 111.8873 111.8894 111.889 110.2438 110.2476 110.6817 110.5442 110.5382 110.368 113.3009 107.9878 110.0876 109.55 111.9935 110.8159 106.3988 111.8531 106.3478 109.1915 109.8733 112.9321 106.2884 113.7921 109.4848 111.8683 107.8073 108.9804 104.4145 108.6559 113.4613 112.683 107.5987 103.588 110.244 108.6592 113.6505 112.2662 109.614 105.3656 106.9463 119.9968 120.0074 119.9959 108.6599 111.6836 112.1107 110.4191 105.7483 108.0603 108.6592 111.4013 113.2271 110.2611 105.4942 107.6311 120.004 120.6665 119.3292 120.0065 120.8836 119.1058 123.2038 112.9481 123.8197 123.2142 112.9455 123.8113 123.2076 112.9467 123.8169 123.2084 112.944 123.8192 119.9935 119.3437 120.6627 119.9938 119.3463 120.6594 119.984 120.0096 120.0064 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A84 A85 1 1 30 30 12 12 2 2 -1 -2 180.8351 estimate D2E/DX2|estimate D2E/DX2 180.5867 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 48 48 49 49 50 50 51 51 16 16 16 17 17 17 13 13 13 17 17 17 13 13 13 16 16 16 19 19 19 20 20 20 14 14 14 20 20 20 14 14 14 19 19 19 30 30 10 10 10 15 15 15 31 31 31 10 10 10 14 14 14 31 31 31 13 13 34 34 35 35 10 10 36 36 37 37 10 10 38 38 39 39 15 15 22 22 15 15 21 21 11 11 40 40 41 41 11 11 42 42 43 43 18 18 44 44 18 18 45 45 21 21 46 46 22 22 47 47 2 2 3 3 6 6 7 7 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 12 12 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 21 22 22 22 22 27 27 27 27 28 28 28 28 23 23 24 24 25 25 26 26 13 13 13 13 13 13 16 16 16 16 16 16 17 17 17 17 17 17 14 14 14 14 14 14 19 19 19 19 19 19 20 20 20 20 20 20 29 29 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 18 18 18 18 18 18 23 23 23 23 23 23 24 24 24 24 24 24 21 21 21 21 22 22 22 22 25 25 25 25 25 25 26 26 26 26 26 26 27 27 27 27 28 28 28 28 29 29 29 29 29 29 29 29 4 16 5 17 8 19 9 20 14 15 31 14 15 31 23 36 37 23 36 37 24 38 39 24 38 39 13 32 33 13 32 33 25 40 41 25 40 41 26 42 43 26 42 43 27 28 11 32 33 11 32 33 11 32 33 18 34 35 18 34 35 18 34 35 21 22 21 22 21 22 2 4 2 4 2 4 3 5 3 5 3 5 27 44 27 44 28 45 28 45 6 8 6 8 6 8 7 9 7 9 7 9 29 46 29 46 29 47 29 47 12 28 12 28 12 27 12 27 0.695 178.8223 0.7736 178.8798 0.7529 178.8688 0.725 178.8521 42.5456 -80.0013 163.3282 -79.9517 157.5014 40.831 157.7524 -82.617 43.5558 -80.0059 39.6247 165.7975 -77.7556 44.5664 166.1102 160.0049 -77.6731 43.8707 159.7471 39.7914 -74.5132 -77.7516 162.2928 47.9881 -77.4029 44.6403 166.0834 159.9963 -77.9605 43.4827 157.3913 -80.9453 40.5352 -80.0044 41.659 163.1395 89.9929 -90.0575 177.3026 -64.8299 53.6438 -61.3258 56.5417 175.0154 57.3136 175.1811 -66.3452 -58.7354 -179.4338 65.318 -178.8896 60.4119 -54.8363 59.8871 -60.8113 -176.0595 -89.9987 90.0046 31.6356 -148.361 144.4019 -35.5948 -178.2635 -0.1495 58.5112 -123.3749 -58.2407 119.8732 151.7442 -30.1627 27.0057 -154.9011 -87.7549 90.3383 179.9995 0.1596 -0.0038 -179.8438 179.9929 0.7345 -0.0038 -179.2622 151.7444 -30.1531 28.9349 -152.9625 -87.7245 90.378 151.7379 -30.1483 29.3805 -152.5057 -86.5558 91.558 0.0121 179.9029 179.8542 -0.255 0.0031 -179.7207 179.2747 -0.4492 179.9369 -0.0128 0.0475 -179.9021 -179.9445 0.0051 -0.2243 179.7253 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 264 306 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 51 51 51 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= 25651 NPrTT= 130997 LenC2= 20968 LenP2D= 63469. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 350 RedAO= T EigKep= 6.38D-04 NBF= 350 NBsUse= 350 1.00D-06 EigRej= -1.00D+00 NBFU= 350 Using GEDIIS/GDIIS optimizer. local minimum Step number 61 out of a maximum of 264 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00000 0.00056 0.00097 0.00208 0.00319 0.00430 0.00660 0.00708 0.00768 0.00885 0.00929 0.00981 0.01098 0.01449 0.01640 0.01775 0.01839 0.02039 0.02136 0.02155 0.02157 0.02159 0.02165 0.02215 0.02218 0.02240 0.02250 0.02315 0.02739 0.03768 0.03838 0.03928 0.04176 0.04222 0.04297 0.04386 0.04838 0.04934 0.04936 0.05170 0.05235 0.05341 0.05495 0.05641 0.06330 0.06446 0.06535 0.06554 0.06708 0.08835 0.09520 0.10152 0.10266 0.10312 0.10533 0.10656 0.12665 0.12823 0.13419 0.13627 0.13679 0.14023 0.14603 0.15853 0.15975 0.16003 0.16020 0.16030 0.16041 0.16126 0.16180 0.18532 0.19340 0.19927 0.20024 0.20572 0.21618 0.21984 0.22255 0.22603 0.22725 0.23049 0.23417 0.24009 0.24329 0.24505 0.24912 0.24947 0.25037 0.25096 0.25403 0.26105 0.26861 0.27239 0.28023 0.28314 0.29779 0.30772 0.31944 0.32235 0.32452 0.32878 0.33349 0.33767 0.33922 0.33958 0.33997 0.34040 0.34066 0.34118 0.34198 0.34261 0.34325 0.34338 0.34481 0.35095 0.35146 0.35179 0.35198 0.35736 0.36833 0.37683 0.38538 0.38918 0.39337 0.40675 0.42234 0.42304 0.45819 0.46488 0.46735 0.46834 0.48856 0.49587 0.50179 0.51206 0.51229 0.51257 0.52381 0.53239 0.53640 0.53835 0.72225 0.92231 0.92948 0.93332 0.98068 RFO step: Lambda=-4.31499016D-08. 1 2 3 0.00222301 0.00000595 0.00000000 0.00000192 0.00000002 0.00000002 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 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 3.08872 2.64955 1.88133 2.64901 1.88197 2.35695 2.35833 2.65010 1.88108 2.64752 1.88117 2.35752 2.35752 2.81917 2.76242 2.77272 2.80208 2.77493 2.77286 2.61543 2.27784 2.95495 2.93883 2.08470 2.08540 2.11723 2.87383 2.08576 2.09471 2.89471 2.10954 2.08758 2.88441 2.11893 2.08449 2.68242 2.68629 2.88043 2.11459 2.08714 2.88517 2.11651 2.08611 2.66240 2.07202 2.65902 2.06870 2.68429 2.06851 2.68695 2.06866 1.91229 1.90883 1.90897 1.91297 2.03990 2.06204 1.97532 2.01619 1.98405 1.97805 3.13073 1.95116 1.96624 1.83732 1.93536 1.90555 1.86256 1.96386 1.87742 1.94680 1.89563 1.90349 1.87368 1.99615 1.85776 1.91552 1.92159 1.92153 1.84428 1.97068 2.00305 1.91713 1.86383 1.85840 1.84088 2.00995 1.98843 1.90252 1.84997 1.85121 1.85055 2.09314 2.12699 2.06304 1.98149 1.98936 1.90367 1.87032 1.84830 1.86189 1.98300 1.98757 1.91391 1.86645 1.86029 1.84326 2.12094 2.08178 2.08046 2.11364 2.08624 2.08297 2.13920 1.91243 2.23156 2.13068 1.90294 2.24859 2.13467 1.90560 2.24290 2.13955 1.90778 2.23576 2.08593 2.11240 2.08485 2.09319 2.10672 2.08327 2.09595 2.09761 2.08963 3.14404 3.14268 -0.02754 3.11323 0.00107 -3.09707 -0.02751 3.11879 -0.01927 3.13684 1.03711 -1.15611 3.10394 -1.41499 2.67497 0.65184 2.49976 -1.64178 0.42840 -1.29811 0.84354 2.91372 -1.07927 1.06378 3.12653 2.72756 -1.41258 0.65017 2.65359 0.56648 -1.48384 -1.29926 2.89682 0.84650 -1.15791 0.99041 3.06891 2.79220 -1.34267 0.73583 2.73646 -1.40390 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0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00012 0.00022 -0.00028 -0.00016 -0.00013 -0.00013 0.00002 0.00006 0.00023 0.00020 0.00022 0.00055 0.00053 0.00055 0.00065 0.00052 0.00051 0.00028 0.00015 0.00015 -0.00044 -0.00034 -0.00033 -0.00010 0.00000 0.00001 -0.00039 -0.00036 -0.00033 -0.00030 -0.00027 -0.00024 0.00024 0.00031 0.00027 0.00012 0.00020 0.00016 -0.00013 -0.00020 -0.00021 0.00003 -0.00003 -0.00005 -0.00669 -0.00661 -0.00050 -0.00050 -0.00055 -0.00042 -0.00042 -0.00047 -0.00050 -0.00050 -0.00055 0.00027 0.00023 0.00035 0.00022 0.00019 0.00031 0.00028 0.00024 0.00036 -0.00127 -0.00117 -0.00121 -0.00111 -0.00137 -0.00127 0.00109 0.00120 0.00120 0.00131 0.00118 0.00128 -0.00115 -0.00102 -0.00123 -0.00110 -0.00125 -0.00112 0.00016 0.00015 0.00006 0.00005 -0.00015 -0.00017 -0.00005 -0.00007 -0.00056 -0.00055 -0.00064 -0.00063 -0.00064 -0.00063 0.00055 0.00060 0.00062 0.00067 0.00063 0.00068 -0.00001 0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00001 0.00002 0.00002 -0.00005 0.00001 -0.00007 -0.00001 0.00007 -0.00001 0.00006 -0.00001 -0.00011 -0.00002 0.00000 -0.00001 0.00003 -0.00005 0.00003 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00022 0.00004 -0.00003 -0.00006 -0.00003 -0.00010 -0.00010 0.00000 0.00002 -0.00023 0.00001 -0.00001 0.00001 -0.00004 0.00001 0.00004 -0.00009 0.00001 -0.00002 -0.00002 0.00003 0.00000 0.00002 -0.00002 -0.00006 -0.00002 0.00002 -0.00006 0.00005 0.00000 -0.00004 -0.00001 -0.00003 -0.00001 0.00005 0.00000 0.00000 0.00000 0.00000 0.00002 -0.00003 -0.00002 -0.00021 -0.00025 -0.00001 0.00017 -0.00010 0.00004 0.00003 -0.00008 0.00005 -0.00004 0.00004 0.00003 -0.00002 0.00008 0.00014 -0.00007 0.00004 -0.00010 -0.00010 0.00032 -0.00004 -0.00003 -0.00002 -0.00001 -0.00026 -0.00007 -0.00005 0.00004 0.00000 0.00003 0.00007 -0.00008 0.00008 -0.00002 0.00004 0.00004 -0.00005 -0.00007 0.00012 -0.00005 0.00006 0.00001 -0.00012 0.00003 -0.00001 0.00003 0.00014 -0.00005 0.00003 -0.00011 0.00004 -0.00006 0.00004 -0.00001 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-0.00082 -0.00070 -0.00089 -0.00075 -0.00094 0.00117 0.00106 0.00122 0.00111 0.00132 0.00121 -0.00009 -0.00002 -0.00009 -0.00003 0.00005 -0.00002 0.00020 0.00013 -0.00008 0.00009 -0.00014 0.00002 0.00009 -0.00007 0.00017 0.00000 3.08871 2.64944 1.88131 2.64901 1.88196 2.35697 2.35828 2.65013 1.88108 2.64752 1.88116 2.35751 2.35753 2.81939 2.76246 2.77269 2.80202 2.77490 2.77275 2.61533 2.27785 2.95496 2.93860 2.08471 2.08539 2.11724 2.87379 2.08577 2.09476 2.89463 2.10955 2.08756 2.88439 2.11895 2.08449 2.68244 2.68627 2.88036 2.11457 2.08716 2.88511 2.11656 2.08611 2.66237 2.07201 2.65899 2.06869 2.68434 2.06851 2.68696 2.06866 1.91229 1.90886 1.90894 1.91295 2.03969 2.06179 1.97531 2.01636 1.98395 1.97809 3.13076 1.95108 1.96630 1.83728 1.93540 1.90559 1.86254 1.96394 1.87756 1.94673 1.89567 1.90339 1.87358 1.99647 1.85772 1.91549 1.92157 1.92152 1.84402 1.97061 2.00300 1.91717 1.86382 1.85843 1.84095 2.00987 1.98851 1.90250 1.85001 1.85124 1.85050 2.09307 2.12711 2.06299 1.98154 1.98937 1.90356 1.87035 1.84829 1.86193 1.98314 1.98753 1.91394 1.86633 1.86033 1.84320 2.12098 2.08177 2.08044 2.11366 2.08622 2.08297 2.13922 1.91246 2.23151 2.13069 1.90302 2.24851 2.13467 1.90557 2.24293 2.13953 1.90780 2.23575 2.08595 2.11239 2.08484 2.09324 2.10668 2.08326 2.09599 2.09765 2.08955 3.14406 3.14230 -0.02736 3.11364 0.00084 -3.09745 -0.02748 3.11864 -0.01893 3.13708 1.03721 -1.15604 3.10402 -1.41421 2.67572 0.65260 2.50066 -1.64098 0.42928 -1.29794 0.84361 2.91387 -1.08021 1.06288 3.12560 2.72734 -1.41275 0.64997 2.65303 0.56572 -1.48453 -1.29969 2.89620 0.84595 -1.15752 0.99089 3.06935 2.79251 -1.34226 0.73620 2.73648 -1.40395 0.65681 -1.19825 0.94450 3.00526 3.08189 -0.05973 2.94035 -1.26608 0.77061 -1.13268 0.94407 2.98076 0.91469 2.99144 -1.25505 -1.32171 2.83544 0.84782 2.75976 0.63372 -1.35390 0.68622 -1.43982 2.85575 -2.02254 1.12395 0.06814 -3.06856 2.09434 -1.04236 3.06138 -0.08085 0.84397 -2.29826 -1.11658 2.02438 -2.77737 0.41133 1.29041 -1.80408 -0.67175 2.51695 -3.13701 0.00237 -0.00013 3.13925 3.13728 -0.03200 0.00050 3.11441 -3.11953 0.02695 0.95122 -2.18548 -1.03146 2.11503 -3.06064 0.09639 1.01449 -2.11167 -0.95060 2.20642 0.00047 3.13946 -3.13891 0.00008 -0.00121 3.13787 -3.11517 0.02391 3.14040 -0.00116 0.00136 -3.14020 -3.14003 0.00153 0.00405 -3.13758 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000049 0.000009 0.009669 0.002229 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.589488e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 1 2 2 3 3 4 5 6 6 7 7 8 9 10 10 10 11 11 11 12 12 13 13 13 14 14 15 15 15 16 16 16 17 17 17 18 18 19 19 19 20 20 20 21 21 22 22 27 27 28 28 30 23 48 24 49 23 24 25 50 26 51 25 26 13 16 17 14 19 20 29 30 14 15 31 32 33 18 34 35 23 36 37 24 38 39 21 22 25 40 41 26 42 43 27 44 28 45 29 46 29 47 1.6345 1.4021 0.9956 1.4018 0.9959 1.2472 1.248 1.4024 0.9954 1.401 0.9955 1.2475 1.2475 1.4918 1.4618 1.4673 1.4828 1.4684 1.4673 1.384 1.2054 1.5637 1.5552 1.1032 1.1035 1.1204 1.5208 1.1037 1.1085 1.5318 1.1163 1.1047 1.5264 1.1213 1.1031 1.4195 1.4215 1.5243 1.119 1.1045 1.5268 1.12 1.1039 1.4089 1.0965 1.4071 1.0947 1.4205 1.0946 1.4219 1.0947 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 23 24 25 26 13 13 16 14 14 19 29 10 10 10 14 14 15 11 11 11 13 13 32 13 13 13 18 18 34 10 10 10 23 23 36 10 10 10 24 24 38 15 15 21 11 11 11 25 25 40 11 11 11 26 26 42 18 18 27 18 18 28 2 2 4 3 3 5 6 6 8 7 7 9 21 21 29 22 22 29 12 12 27 2 3 6 7 10 10 10 11 11 11 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 29 29 29 48 49 50 51 16 17 17 19 20 20 30 14 15 31 15 31 31 13 32 33 32 33 33 18 34 35 34 35 35 23 36 37 36 37 37 24 38 39 38 39 39 21 22 22 25 40 41 40 41 41 26 42 43 42 43 43 27 44 44 28 45 45 4 16 16 5 17 17 8 19 19 9 20 20 29 46 46 29 47 47 27 28 28 109.5663 109.3682 109.376 109.6053 116.8775 118.146 113.1773 115.5191 113.6775 113.334 179.3773 111.7935 112.6575 105.2706 110.8879 109.1801 106.7167 112.5209 107.5685 111.5433 108.6114 109.0618 107.354 114.3709 106.4416 109.7514 110.099 110.0953 105.6696 112.9114 114.7664 109.8434 106.7895 106.4786 105.4748 115.1618 113.9287 109.0063 105.9955 106.0664 106.0288 119.9282 121.8676 118.2037 113.5308 113.9821 109.0724 107.1616 105.8998 106.6787 113.6174 113.8795 109.659 106.9394 106.5868 105.6111 121.5208 119.2772 119.2018 121.1029 119.5329 119.3456 122.5671 109.574 127.8588 122.0789 109.0305 128.835 122.3078 109.183 128.5086 122.5869 109.3075 128.0994 119.5148 121.0319 119.4531 119.9308 120.7063 119.3627 120.089 120.184 119.7269 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A84 1 30 12 2 -1 180.14 -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 48 48 49 49 50 50 51 51 16 16 16 17 17 17 13 13 13 17 17 17 13 13 13 16 16 16 19 19 19 20 20 20 14 14 14 20 20 20 14 14 14 19 19 19 30 30 10 10 10 15 15 15 31 31 31 10 10 10 14 14 14 31 31 31 13 13 34 34 35 35 10 10 36 36 37 37 10 10 38 38 39 39 15 15 22 22 15 15 21 21 11 11 40 40 41 41 11 11 42 42 43 43 18 18 44 44 18 18 45 45 21 21 46 46 22 22 47 2 2 3 3 6 6 7 7 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 12 12 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 21 22 22 22 22 27 27 27 27 28 28 28 23 23 24 24 25 25 26 26 13 13 13 13 13 13 16 16 16 16 16 16 17 17 17 17 17 17 14 14 14 14 14 14 19 19 19 19 19 19 20 20 20 20 20 20 29 29 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 18 18 18 18 18 18 23 23 23 23 23 23 24 24 24 24 24 24 21 21 21 21 22 22 22 22 25 25 25 25 25 25 26 26 26 26 26 26 27 27 27 27 28 28 28 28 29 29 29 29 29 29 29 4 16 5 17 8 19 9 20 14 15 31 14 15 31 23 36 37 23 36 37 24 38 39 24 38 39 13 32 33 13 32 33 25 40 41 25 40 41 26 42 43 26 42 43 27 28 11 32 33 11 32 33 11 32 33 18 34 35 18 34 35 18 34 35 21 22 21 22 21 22 2 4 2 4 2 4 3 5 3 5 3 5 27 44 27 44 28 45 28 45 6 8 6 8 6 8 7 9 7 9 7 9 29 46 29 46 29 47 29 47 12 28 12 28 12 27 12 -1.5779 178.3751 0.061 -177.4488 -1.5759 178.6937 -1.1041 179.7276 59.4218 -66.2404 177.8424 -81.073 153.2648 37.3476 143.2255 -94.0668 24.5456 -74.3762 48.3315 166.9439 -61.8374 60.9501 179.1369 156.2778 -80.9347 37.2522 152.0398 32.4571 -85.0177 -74.4419 165.9755 48.5006 -66.3435 56.7462 175.8354 159.9812 -76.929 42.1602 156.7877 -80.4374 37.6405 -68.6673 54.1076 172.1855 177.1578 -2.8346 168.5222 -72.5028 44.1994 -64.8479 54.1271 170.8293 52.4563 171.4313 -71.8665 -75.7799 162.4152 48.5134 158.0692 36.2643 -77.6374 39.2675 -82.5374 163.5608 -115.7826 64.4857 3.9957 -175.7361 120.1075 -59.6242 175.3169 -4.7333 48.2626 -131.7876 -64.0637 115.8861 -159.0682 23.6407 74.0026 -103.2886 -38.4225 144.2864 -179.7528 0.12 -0.0113 179.8615 179.7677 -1.8096 0.0315 178.4542 -178.6999 1.5913 54.5412 -125.1676 -59.0554 121.2358 -175.4288 5.4616 58.0561 -121.0535 -54.541 126.3495 0.0318 179.8793 -179.8411 0.0065 -0.0721 179.788 -178.4977 1.3624 179.9361 -0.0714 0.0861 -179.9214 -179.9159 0.0916 0.2221 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 418.27289999999977 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-0.00001 0.00039 -0.00001 -0.00001 -0.00008 -0.00004 0.00000 0.00000 0.00000 -0.00022 0.00005 -0.00002 -0.00089 0.00011 0.00003 0.00002 0.00013 0.00143 0.00005 0.00001 0.00000 -0.00016 -0.00014 0.00007 0.00003 0.00004 0.00000 -0.00002 -0.00004 0.00003 0.00000 0.00000 0.00000 0.00433 -0.00477 0.00050 0.00004 0.00692 -0.00476 -0.00023 -0.00009 -0.00022 -0.00396 0.00410 0.00025 0.00478 -0.00409 -0.02539 -0.00536 -0.01680 0.01787 -0.00280 0.02296 -0.03220 0.06555 -0.01740 -0.02223 -0.04329 0.01543 -0.02479 0.02378 -0.00273 0.00646 0.02993 -0.00036 -0.00788 -0.03256 -0.01059 0.00219 -0.00852 -0.00869 0.00744 -0.01819 -0.00323 -0.01759 -0.02324 0.02489 -0.02482 0.00589 -0.00281 0.00082 -0.00810 0.00631 0.01037 -0.01212 -0.00631 -0.00559 -0.00885 -0.01548 0.01038 -0.05605 -0.04074 0.00691 0.07325 -0.00733 -0.01249 0.00160 -0.00026 -0.00436 -0.00143 -0.00049 -0.00014 -0.00077 0.00199 0.00362 0.02288 0.01711 0.00818 0.00213 -0.00075 0.00008 -0.00082 0.00046 -0.00276 0.02138 -0.00141 0.00520 0.00483 0.00186 0.00039 0.01115 0.00509 0.84711 -0.02432 1.02755 -0.02587 0.10744 -0.14546 0.09221 0.00020 -0.18353 0.01956 -0.31822 0.23134 0.01834 0.30746 -0.25638 -0.10166 0.06284 -0.15213 0.02138 0.22797 -0.32548 -0.10559 0.48214 -0.28511 -0.22399 0.00039 -0.21047 0.02054 -0.20153 -0.02551 -0.06471 -0.09523 0.20758 -0.23155 -0.07905 -0.15633 -0.02039 -0.18129 -0.21980 0.26829 -0.04290 0.07132 0.04434 -0.20766 0.29192 -0.05965 0.07460 -0.00080 0.00324 0.15096 0.03548 0.09788 0.03101 -0.21416 0.31616 0.22543 0.09125 -0.16803 0.13356 0.03938 0.11406 0.33212 -0.35939 0.03523 0.04290 0.03714 -0.33044 -0.20123 -0.20244 0.04962 -0.01849 0.05101 0.11833 0.13848 -0.08846 0.09426 0.06633 0.04658 0.04631 0.08967 0.03148 -0.26830 -0.15421 -0.23046 0.09024 -0.06978 0.08055 -0.01932 -0.09611 -0.00950 0.09133 0.09885 -0.08713 0.05499 -0.06599 0.01153 -0.06430 0.05211 0.00429 -0.00772 -0.01923 -0.05830 -0.03472 0.07025 -0.13454 -0.08401 0.13948 -0.01741 -0.14329 -0.06113 0.05678 0.06705 0.01291 -0.00057 -0.02490 0.04703 -0.01461 -0.06287 0.17704 0.06993 0.11656 0.00599 -0.82523 0.38089 0.00135 -0.16644 0.23596 0.38496 -0.30421 -0.02192 -0.04687 0.25027 0.34628 0.34946 0.10639 0.02596 -0.90300 1.04580 -0.30250 0.23207 0.65546 0.67141 0.58640 0.07638 -0.31589 -0.41844 -0.17526 -0.25794 0.13607 0.27042 -0.08680 0.03565 -0.02764 -0.11395 -0.01603 -0.07345 0.02003 -0.06434 -0.08002 -0.07099 -0.01982 -0.12614 -0.09737 0.10259 -0.01621 -0.03767 -0.23162 0.12552 -0.09641 0.19073 -0.36018 0.04138 0.22079 -0.32292 -0.21143 0.03036 0.23356 -0.25745 -0.08582 0.04437 -0.12027 -0.02874 0.05057 0.14996 -0.02993 0.26932 -0.11186 0.04525 0.03386 -0.22102 -0.03109 0.25545 0.04431 0.00015 0.00031 0.00023 -0.00164 0.00212 0.01001 -0.00818 0.01978 -0.00490 -0.00084 -0.00602 -0.02991 -0.04400 -0.00232 -0.05274 -0.01551 0.00401 -0.01821 -0.00500 -0.00213 -0.00324 -0.00471 0.00009 0.00852 -0.00740 -0.00458 0.00270 0.00062 0.00150 0.00079 0.00189 -0.00010 -0.00046 -0.00035 1 S 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 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 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 N 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 28 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 29 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 30 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 51 H 1S 2S 1 -7.6814 -2.9523 2.8817 8.7192 -189.3842 -159.4471 -174.9584 -3.9922 -2.4367 18.3010 -14.7876 15.1495 -0.3618 -3.9922 -2.4367 18.3010 -356.5696 -50.8296 -1.8001 -60.9093 -1.9628 -33.2960 -39.4529 -33.6820 3.3624 -17.4015 -13022.1469 -3359.4394 -2483.5276 -592.1637 12.6508 -599.1604 196.8249 232.3878 99.6541 -2624.7853 -2400.9314 -1098.2268 213.8321 -172.2708 9.8950 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 418.27289999999977 AuxInfo=1/0/N:21,22,27,28,15,14,19,20,16,17,30,18,29,13,25,26,23,24,12,11,10,6,8,7,9,2,4,3,5,1/E:(1,2)(3,4)(7,8)(9,10)(15,16)(17,18)(22,24)(23,25)(26,28)(27,29)/CRV:1.3,2.3,3.3,4.3,11.2,12.3,13.3,15.3,16.3,17.3,18.3,19.2,23.1,25.1,27.1,29.1,30.1/rA:51S1OOO1O1OOO1O1NNN2CCCCCC3CCC3C3C3C3C3C3C3C3C3C2HHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;;;s10;s11s13;s13;s10;s10;s15;s11;s11;s18;s18;s2s4s16;s3s5s17;s6s8s19;s7s9s20;s21;s22;s12s27s28;s1s12;s13;s14;s14;s15;s15;s16;s16;s17;s17;s19;s19;s20;s20;s21;s22;s27;s28;s2;s3;s6;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.1417651 0.0782306 0.0651115 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= 323 323 323 324 324 MxSgAt= 51 MxSgA2= 51. 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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= 25651 NPrTT= 130997 LenC2= 20471 LenP2D= 61505. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 350 RedAO= T EigKep= 6.15D-04 NBF= 350 NBsUse= 350 1.00D-06 EigRej= -1.00D+00 NBFU= 350 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= 324 325 325 325 325 MxSgAt= 51 MxSgA2= 51. 1 Closed 1 0 1 -1859.96872677346 -1859.54843440136 0.420292372109 -1860.39088094373 -0.842446542372 -1860.38922943851 0.001651505215 -1860.62717583239 -0.237946393873 -1860.65514979628 -0.027973963890 -1860.66250789888 -0.007358102601 -1860.66339992215 -0.000892023272 -1860.66359200907 -0.000192086925 -1860.66357798405 0.000014025028 -1860.66357168792 0.000006296130 -1860.66358313251 -0.000011444597 -1860.66358601781 -0.000002885298 -1860.66358650577 -0.000000487961 -1860.66358654679 -0.000000041018 -1860.66358654791 -0.000000001116 -1860.66358654796 -0.000000000054 -1860.66358654813 -0.000000000167 -1860.66358655 18 1.855373173992e+03 -1.073093597321e+04 3.835009308349e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 390352 IEndB= 390352 NGot= 402653184 MDV= 402402323 LenX= 402402323 LenY= 402279382 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. -3.02209407e+00 -1.16151510e+00 1.13372850e+00 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 16 8 8 8 8 8 8 8 8 7 7 7 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 0.011438006 -0.002538412 0.015379036 -0.023922793 -0.017394763 -0.015145763 -0.021852273 -0.000695688 0.028689080 0.037287772 -0.004539724 0.012691803 0.029368274 0.017144015 -0.010984607 -0.023991545 -0.021540610 0.008943232 -0.015137578 0.000460492 0.029677803 0.022152704 0.009759911 -0.028859749 0.005841438 0.020688877 -0.031416275 -0.009051232 -0.008743409 0.003762157 -0.000833783 0.005796808 0.012283962 -0.031292439 0.017898208 -0.074074108 -0.004365317 0.000733190 -0.017637683 -0.005172402 0.015057467 -0.012187138 -0.000751578 0.011635863 -0.005827365 0.016134146 -0.011601485 -0.004059858 0.007337712 -0.001040374 0.004580191 -0.021978507 -0.008883738 0.002983298 0.001958470 0.001435129 -0.001937652 -0.006690728 0.003322096 -0.002915901 0.001597942 0.004151739 0.002629965 0.005506792 -0.002530623 -0.002610040 -0.003584116 0.012458115 0.004640149 -0.001223355 -0.010269100 -0.013012528 0.001521903 0.008044085 0.010881586 0.005869211 -0.011328813 0.001200078 -0.001071738 0.013354099 0.003656364 0.003057757 -0.012061197 -0.006080773 -0.043640520 -0.002024753 -0.023225157 0.084114343 -0.008626850 0.083204974 0.002765565 0.002228763 0.005787346 0.001861154 -0.002328706 -0.004544971 0.001418941 -0.009134921 0.013303485 -0.007686441 0.001190306 0.002716377 -0.003320120 -0.007394780 -0.001721895 -0.011262828 -0.005795885 -0.000858320 -0.005904984 0.005173089 -0.002083034 -0.010335724 0.000435219 0.007346075 0.002121797 -0.006326166 -0.002844893 -0.008220128 -0.008314111 0.005149789 -0.002465449 0.005908683 0.002991550 -0.005565297 -0.001001474 0.011613786 0.007096128 -0.004240398 0.001048151 -0.005254546 0.003862810 0.001057058 -0.002327280 -0.004859070 0.000221946 0.004257718 0.004996810 0.000095705 0.005728549 -0.002066819 -0.001662240 0.009237963 -0.006517390 -0.000284366 0.009552894 0.005686642 0.003259118 0.000756989 -0.000669954 -0.011739302 -0.001081467 0.011046799 -0.004080441 0.084114343 0.016119939 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1860.75208906018 -1860.75211966621 -0.000030606031 -1860.75211940487 0.000000261336 -1860.75211986501 -0.000000460141 -1860.75211993511 -0.000000070093 -1860.75211996203 -0.000000026921 -1860.75211996267 -0.000000000638 -1860.75211996269 -0.000000000027 -1860.75211996277 -0.000000000073 -1860.75211996 9 1.853111621496e+03 -1.049042506587e+04 3.715850427994e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 390352 IEndB= 390352 NGot= 402653184 MDV= 402402323 LenX= 402402323 LenY= 402279382 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 350 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -88.066878 -18.827385 -18.827122 -18.825252 -18.823849 -18.786535 -18.786283 -18.784433 -18.783163 -14.038338 -14.022819 -14.018041 -10.056548 -10.054819 -10.054550 -10.053516 -9.988557 -9.963646 -9.962914 -9.962759 -9.961344 -9.958945 -9.941791 -9.939029 -9.910237 -9.908814 -9.906555 -9.903161 -9.896547 -9.893588 -7.668435 -5.692480 -5.681834 -5.681515 -1.034846 -1.034266 -1.032994 -1.031648 -0.955845 -0.955321 -0.953712 -0.952155 -0.887233 -0.877759 -0.866137 -0.781638 -0.736135 -0.717796 -0.716287 -0.715196 -0.687754 -0.676170 -0.674173 -0.648568 -0.625708 -0.588018 -0.580891 -0.577765 -0.559311 -0.551527 -0.536328 -0.514998 -0.499806 -0.488138 -0.477597 -0.474243 -0.467926 -0.453238 -0.451151 -0.443742 -0.442442 -0.433824 -0.429785 -0.426921 -0.424918 -0.423293 -0.416845 -0.413303 -0.409654 -0.408316 -0.392191 -0.388880 -0.382679 -0.380684 -0.373734 -0.373443 -0.369776 -0.366723 -0.358412 -0.355711 -0.352679 -0.351763 -0.349774 -0.348294 -0.347078 -0.343777 -0.320473 -0.318199 -0.305359 -0.301424 -0.296521 -0.293875 -0.291829 -0.291126 -0.289780 -0.253123 -0.252734 -0.248909 -0.247730 -0.239401 -0.225344 -0.207512 -0.199777 -0.189330 -0.179813 -0.070277 -0.069249 -0.065323 -0.063884 -0.058914 -0.035910 -0.014466 0.020181 0.020440 0.022059 0.025215 0.027231 0.048668 0.049522 0.054211 0.069962 0.077353 0.088889 0.095491 0.098971 0.102760 0.104472 0.106860 0.113985 0.115889 0.121575 0.126298 0.131202 0.136250 0.139014 0.140508 0.146206 0.146902 0.150617 0.155895 0.159669 0.168015 0.169822 0.174797 0.183130 0.188025 0.191764 0.193980 0.195607 0.203643 0.208922 0.210280 0.218660 0.227645 0.234397 0.238167 0.246957 0.252882 0.256708 0.262922 0.264819 0.270843 0.275388 0.286579 0.287650 0.296262 0.300226 0.311729 0.313652 0.316350 0.320916 0.323369 0.333638 0.337152 0.342076 0.343772 0.346908 0.351469 0.362500 0.366658 0.367397 0.375811 0.377469 0.383438 0.387273 0.389497 0.394784 0.400516 0.401127 0.405270 0.411127 0.419818 0.422425 0.428943 0.431852 0.439668 0.441337 0.446113 0.450620 0.457183 0.461201 0.469310 0.479921 0.483551 0.488537 0.494846 0.508128 0.514529 0.520757 0.542671 0.553257 0.558715 0.575993 0.584704 0.587863 0.589887 0.591827 0.594085 0.599291 0.603370 0.608407 0.612848 0.625005 0.627467 0.633631 0.637151 0.645304 0.650660 0.661569 0.664293 0.688704 0.692667 0.700326 0.709150 0.728254 0.730279 0.733742 0.748062 0.752199 0.763212 0.769335 0.786342 0.788929 0.798891 0.804856 0.819686 0.826707 0.835873 0.836727 0.843796 0.854959 0.858280 0.860560 0.867848 0.879613 0.888518 0.891747 0.901493 0.908452 0.915608 0.930171 0.935686 0.944144 0.946919 0.971482 0.976056 0.984471 0.994965 1.015031 1.027018 1.029742 1.038991 1.052245 1.060402 1.084187 1.099615 1.112557 1.122823 1.132870 1.156247 1.173186 1.192204 1.201817 1.224248 1.243890 1.264733 1.287704 1.295148 1.347506 1.355435 1.364111 1.400267 1.408147 1.435223 1.477438 1.498069 1.527660 1.533319 1.557377 1.562225 1.584484 1.605425 1.679445 1.698317 1.705929 1.725838 5.119739 5.120768 5.194881 7.429713 22.330430 22.353892 22.368796 22.385549 22.390586 22.405604 22.511970 22.545982 22.558611 22.583312 22.596796 22.609142 22.611319 22.641042 22.676644 22.712414 22.732559 22.792020 31.490546 31.525149 31.534661 41.433071 41.435222 41.436313 41.438552 41.508226 41.519628 41.521095 41.527178 191.667201 121.096069 29.116083 29.116108 29.116110 29.116086 29.117057 29.116931 29.116854 29.116870 22.041846 22.049121 22.049001 15.957483 15.957534 15.957127 15.957641 15.954303 15.956175 15.957380 15.956330 15.956348 15.956101 15.958597 15.957248 15.955297 15.954539 15.954384 15.954556 15.953782 15.955105 18.391824 17.449275 17.467705 17.468078 2.510645 2.512223 2.512370 2.511926 2.850596 2.853276 2.854249 2.854437 2.159094 1.751694 1.809318 1.581113 1.577895 1.581809 1.596777 1.771255 1.968294 1.654769 1.720433 1.754844 1.710242 1.740371 1.843032 1.913375 1.724725 1.458117 1.815268 1.641210 1.333263 1.310841 1.336702 1.419910 1.503628 1.523332 1.453263 1.566576 1.550357 1.811744 2.118369 1.621618 1.674191 2.016263 1.743724 1.721400 1.740728 1.760632 1.554392 1.466436 1.302213 1.754212 1.859893 1.394420 1.604367 1.547720 1.503597 1.635019 2.060171 1.954225 2.099316 1.837936 1.999035 1.613503 1.308295 1.332858 1.355415 1.473233 1.867975 2.384739 2.198248 2.085521 2.346840 2.437268 2.408780 2.439355 2.269596 1.589592 1.150155 1.884012 1.747189 1.681464 1.813968 2.234754 2.262562 2.275045 2.300469 1.638235 1.371316 2.035732 1.653530 1.687864 1.827550 1.578142 1.594839 1.831645 2.066048 1.526321 1.274089 1.162657 1.565466 1.771291 1.436832 1.732446 1.620558 1.740424 1.543305 1.730907 1.804416 1.876787 1.948876 1.626944 1.790431 2.017662 1.496118 1.730091 1.520828 1.534694 1.522972 1.364563 1.865011 1.497317 1.573432 1.736120 1.396667 1.985130 1.652791 1.520639 1.853979 1.582934 1.434895 1.694431 1.600484 1.830833 1.662962 1.431411 1.651192 1.471531 1.309387 1.438849 1.629977 1.655885 1.465338 1.540533 1.569855 1.673212 1.649989 1.792493 1.707555 1.846248 1.961139 2.110093 2.015424 1.876993 1.751283 2.147790 1.822404 1.934329 1.991777 2.080190 2.200480 2.013312 1.944387 2.020331 1.770101 1.977019 1.874862 1.888650 2.058264 2.003254 1.785888 2.185157 2.018274 2.079278 1.991150 2.125407 1.907317 2.348066 2.679922 2.961746 3.085933 2.726170 2.558625 1.852223 2.323175 2.136811 2.177578 1.932771 2.152682 2.128399 2.193483 2.546155 2.666620 2.511760 2.590176 2.349068 2.405764 2.498098 2.470017 2.457065 3.172499 2.515199 2.485692 2.734522 2.610753 2.568317 2.400673 2.456995 2.319602 2.598835 2.458055 2.332437 2.429356 2.669886 2.714764 2.765300 2.652952 2.632011 2.665978 2.600228 2.688858 2.449508 2.471431 2.558405 2.662145 2.793404 2.664693 2.716247 2.851863 2.884209 3.789104 2.891560 2.938862 2.841228 2.878570 2.908442 3.058515 2.829970 2.861268 2.886999 2.909675 2.851787 2.794728 2.829569 2.863751 2.875311 2.766112 2.786547 2.797200 2.720927 2.956750 2.859871 2.713953 2.867714 2.793340 2.818429 2.683040 2.775704 2.894304 2.747051 2.720105 2.896656 3.001300 3.048424 2.947996 2.857563 3.467010 2.918668 2.899543 2.992200 3.066130 3.400021 3.238483 3.375386 4.244402 4.081573 4.588177 4.753615 4.504706 4.305998 5.152772 5.175396 5.183716 5.196643 13.848331 13.848126 13.935254 29.730247 57.408992 57.405243 57.404130 57.403447 57.404616 57.402073 57.403418 57.398784 57.383158 57.407614 57.393940 57.393356 57.398497 57.401641 57.391417 57.393438 57.393902 57.382855 80.068506 80.071078 80.070501 105.855304 105.854597 105.854624 105.854475 105.842751 105.842029 105.841697 105.840770 495.189432 1.853111621496D+03 PT58795.900S 2017-07-18T13:55:47.000+02:00 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 350 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|28 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|29 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|30 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|51 H 1S|2S 0.74106 1.22732 0.97796 1.00784 1.09769 0.81073 1.79787 1.80473 1.79341 0.21148 0.21002 0.21261 0.68481 0.77772 0.62485 0.61441 0.81585 0.41626 1.13227 0.85946 0.94932 0.86968 1.20419 1.05104 1.22716 0.40777 0.24637 0.45568 1.13228 0.85945 0.95104 0.86287 1.21629 1.18747 1.07692 0.43235 0.41406 0.27189 1.13250 0.85916 0.97657 0.84933 1.07896 1.26032 1.05259 0.20573 0.42238 0.35547 1.13252 0.85914 0.97959 0.84169 1.06284 1.09430 1.22981 0.24082 0.34985 0.38453 1.13228 0.85944 0.95194 0.86398 1.20233 1.16952 1.10712 0.42063 0.38780 0.30072 1.13229 0.85944 0.95186 0.86448 1.20609 1.07010 1.20260 0.43476 0.26258 0.41282 1.13251 0.85916 0.97813 0.84085 1.08054 1.11508 1.19485 0.30928 0.36507 0.31012 1.13251 0.85916 0.97889 0.83816 1.07126 1.23876 1.07962 0.37247 0.37439 0.24167 1.15940 0.83071 0.83260 0.80857 1.19741 0.90357 0.92085 0.34930 0.02878 0.03668 1.15938 0.83073 0.83140 0.79129 0.94599 1.00729 1.07100 0.06699 0.14614 0.21907 1.15945 0.83059 0.87148 0.67097 0.96467 1.02276 1.05557 -0.06150 0.26524 0.12574 1.17435 0.81392 0.73254 0.57582 0.84023 0.84235 0.91974 0.02030 0.02836 0.12212 1.17426 0.81400 0.72917 0.66327 0.87274 0.84789 0.94416 0.06242 0.08081 0.23984 1.17420 0.81401 0.71908 0.71626 0.89211 0.93880 0.87201 0.07650 0.31019 0.12200 1.17418 0.81409 0.73185 0.66051 0.91010 0.84562 0.94128 0.15166 0.07794 0.18139 1.17420 0.81406 0.73492 0.64845 0.93294 0.94135 0.82069 0.15427 0.18536 0.05313 1.17435 0.81386 0.75656 0.37251 0.90715 0.91187 0.78594 -0.19699 -0.26333 0.14537 1.17422 0.81410 0.73544 0.64392 0.85124 0.95447 0.88362 0.09467 0.19557 0.11080 1.17421 0.81412 0.73407 0.64739 0.96747 0.85665 0.86790 0.20898 0.07865 0.10302 1.17435 0.81398 0.75147 0.54240 0.92732 0.92342 0.78558 0.14172 0.12681 0.25182 1.17436 0.81393 0.75723 0.53040 0.92162 0.92576 0.78087 0.03281 0.15836 0.22837 1.17457 0.81381 0.80843 0.19578 0.89538 0.82929 0.74365 0.12936 0.11982 0.16215 1.17457 0.81389 0.81170 0.19319 0.86468 0.80470 0.79973 0.13407 0.16906 0.08517 1.17458 0.81390 0.81288 0.19513 0.77572 0.76342 0.92833 0.11987 0.13342 0.13282 1.17458 0.81390 0.81097 0.20179 0.74783 0.89921 0.82017 0.16202 0.13466 0.09471 1.17432 0.81402 0.74980 0.52936 0.92014 0.92348 0.79953 0.05358 0.18926 0.23095 1.17432 0.81401 0.75046 0.53453 0.93934 0.90453 0.79907 0.14308 0.10075 0.23531 1.17431 0.81399 0.76153 0.37469 0.81009 0.94837 0.85265 -0.18806 -0.10723 0.17738 1.17459 0.81379 0.80835 0.59082 0.82286 0.81332 0.92339 0.14776 0.21480 0.17655 0.52437 0.23317 0.52617 0.22110 0.52340 0.26452 0.50996 0.20999 0.51807 0.28621 0.51580 0.23411 0.51220 0.21925 0.51768 0.25924 0.51094 0.21541 0.51484 0.25094 0.51262 0.22196 0.51481 0.24740 0.51384 0.22539 0.52054 0.23736 0.52169 0.26275 0.51803 0.23923 0.51768 0.23817 0.47564 0.13531 0.47636 0.13870 0.47630 0.13733 0.47629 0.13717 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 51 S O O O O O O O O N N N 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 0.173376 -0.402936 -0.404610 -0.193003 -0.175085 -0.395754 -0.397018 -0.185590 -0.186889 -0.067864 -0.069262 0.095038 -0.069734 -0.428548 -0.635145 -0.488636 -0.459371 0.592701 -0.458042 -0.452463 -0.438872 -0.323698 0.127778 0.149229 0.149938 0.140157 -0.384438 -0.395392 0.382291 -0.486233 0.242460 0.252731 0.212079 0.280049 0.195721 0.250095 0.268556 0.223084 0.273651 0.234220 0.265418 0.237787 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0.59929 0.60337 0.60841 0.61285 0.62501 0.62747 0.63363 0.63715 0.64530 0.65066 0.66157 0.66429 0.68870 0.69267 0.70033 0.70915 0.72825 0.73028 0.73374 0.74806 0.75220 0.76321 0.76933 0.78634 0.78893 0.79889 0.80486 0.81969 0.82671 0.83587 0.83673 0.84380 0.85496 0.85828 0.86056 0.86785 0.87961 0.88852 0.89175 0.90149 0.90845 0.91561 0.93017 0.93569 0.94414 0.94692 0.97148 0.97606 0.98447 0.99496 1.01503 1.02702 1.02974 1.03899 1.05224 1.06040 1.08419 1.09962 1.11256 1.12282 1.13287 1.15625 1.17319 1.19220 1.20182 1.22425 1.24389 1.26473 1.28770 1.29515 1.34751 1.35543 1.36411 1.40027 1.40815 1.43522 1.47744 1.49807 1.52766 1.53332 1.55738 1.56222 1.58448 1.60542 1.67944 1.69832 1.70593 1.72584 5.11974 5.12077 5.19488 7.42971 22.33043 22.35389 22.36880 22.38555 22.39059 22.40560 22.51197 22.54598 22.55861 22.58331 22.59680 22.60914 22.61132 22.64104 22.67664 22.71241 22.73256 22.79202 31.49055 31.52515 31.53466 41.43307 41.43522 41.43631 41.43855 41.50823 41.51963 41.52109 41.52718 191.66720 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 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-18.3040697,9.9058884,8.3981813,-13.119791,3.0589874,6.6732819 C01 [X(C18H21N3O8S1)] -3.2828834 -1.7100216 1.1347797 @ 0.000003638 -0.000005293 0.000002383 0.000004514 0.000019805 0.000009170 -0.000017779 0.000005461 0.000023023 -0.000020531 -0.000002285 0.000000355 -0.000024894 -0.000039963 0.000003455 -0.000007803 0.000001312 0.000004256 0.000012464 0.000005078 0.000002226 -0.000008845 -0.000003641 0.000007228 0.000003395 -0.000004284 0.000023293 0.000058167 -0.000032199 0.000002652 -0.000021356 -0.000007142 0.000005046 0.000026005 -0.000046486 -0.000083870 -0.000058065 0.000021350 -0.000029714 0.000009111 0.000001533 0.000010597 0.000036576 -0.000001727 0.000039554 0.000005256 -0.000022998 -0.000022006 -0.000040324 0.000016025 0.000006301 0.000001781 -0.000017099 -0.000005887 -0.000006886 -0.000013414 -0.000021834 0.000016687 0.000019295 -0.000019988 0.000012175 0.000001722 -0.000004140 -0.000006951 0.000013215 -0.000005830 -0.000005871 0.000002831 -0.000012909 0.000056975 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0.000001980 -0.000002782 0.000004626 418.27289999999977 AuxInfo=1/0/N:21,22,27,28,15,14,19,20,16,17,30,18,29,13,25,26,23,24,12,11,10,6,8,7,9,2,4,3,5,1/E:(1,2)(3,4)(7,8)(9,10)(15,16)(17,18)(22,24)(23,25)(26,28)(27,29)/CRV:1.3,2.3,3.3,4.3,11.2,12.3,13.3,15.3,16.3,17.3,18.3,19.2,23.1,25.1,27.1,29.1,30.1/rA:51S1OOO1O1OOO1O1NNN2CCCCCC3CCC3C3C3C3C3C3C3C3C3C2HHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;;;s10;s11s13;s13;s10;s10;s15;s11;s11;s18;s18;s2s4s16;s3s5s17;s6s8s19;s7s9s20;s21;s22;s12s27s28;s1s12;s13;s14;s14;s15;s15;s16;s16;s17;s17;s19;s19;s20;s20;s21;s22;s27;s28;s2;s3;s6;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2065 CBGUSER 000125135 EM64L-G09RevD.01 18-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 147 C1[X(C18H21N3O8S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 418.27289999999977 0 1 AuxInfo=1/0/N:21,22,27,28,15,14,19,20,16,17,30,18,29,13,25,26,23,24,12,11,10,6,8,7,9,2,4,3,5,1/E:(1,2)(3,4)(7,8)(9,10)(15,16)(17,18)(22,24)(23,25)(26,28)(27,29)/CRV:1.3,2.3,3.3,4.3,11.2,12.3,13.3,15.3,16.3,17.3,18.3,19.2,23.1,25.1,27.1,29.1,30.1/rA:51S1OOO1O1OOO1O1NNN2CCCCCC3CCC3C3C3C3C3C3C3C3C3C2HHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;;;s10;s11s13;s13;s10;s10;s15;s11;s11;s18;s18;s2s4s16;s3s5s17;s6s8s19;s7s9s20;s21;s22;s12s27s28;s1s12;s13;s14;s14;s15;s15;s16;s16;s17;s17;s19;s19;s20;s20;s21;s22;s27;s28;s2;s3;s6;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-24619.inp" -scrdir="/scratch/" chk=000125135-Freq.chk nprocshared=4 mem=3GB #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 000125135 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 32 16 16 16 16 16 16 16 16 14 14 14 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 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 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 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 0 0 0 0 0 0 0 0 0 2 2 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000277 0.000059 0.111563 0.024236 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.080674e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 3060.7109022437 350 816 350 115 115 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 51 51 51 1.00e+00 60 F C18H21N3O8S 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 0 418.27289999999977 AuxInfo=1/0/N:21,22,27,28,15,14,19,20,16,17,30,18,29,13,25,26,23,24,12,11,10,6,8,7,9,2,4,3,5,1/E:(1,2)(3,4)(7,8)(9,10)(15,16)(17,18)(22,24)(23,25)(26,28)(27,29)/CRV:1.3,2.3,3.3,4.3,11.2,12.3,13.3,15.3,16.3,17.3,18.3,19.2,23.1,25.1,27.1,29.1,30.1/rA:51S1OOO1O1OOO1O1NNN2CCCCCC3CCC3C3C3C3C3C3C3C3C3C2HHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;;;s10;s11s13;s13;s10;s10;s15;s11;s11;s18;s18;s2s4s16;s3s5s17;s6s8s19;s7s9s20;s21;s22;s12s27s28;s1s12;s13;s14;s14;s15;s15;s16;s16;s17;s17;s19;s19;s20;s20;s21;s22;s27;s28;s2;s3;s6;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.1417651 0.0782306 0.0651115 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= 25651 NPrTT= 130997 LenC2= 20471 LenP2D= 61505. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 350 RedAO= T EigKep= 6.15D-04 NBF= 350 NBsUse= 350 1.00D-06 EigRej= -1.00D+00 NBFU= 350 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= 322 322 323 324 324 MxSgAt= 51 MxSgA2= 51. 1 Closed 1 0 1 -1860.11516493629 -1859.77357492058 0.341590015711 -1860.48598798744 -0.712413066857 -1860.38435810194 0.101629885497 -1860.68360769524 -0.299249593305 -1860.74769487231 -0.064087177066 -1860.75087417746 -0.003179305149 -1860.75200509831 -0.001130920852 -1860.75226191592 -0.000256817611 -1860.75227022263 -0.000008306711 -1860.75213318582 0.000137036814 -1860.75213774357 -0.000004557754 -1860.75213329919 0.000004444389 -1860.75214237095 -0.000009071761 -1860.75214254937 -0.000000178418 -1860.75214255922 -0.000000009853 -1860.75214256040 -0.000000001181 -1860.75214256040 0.000000000002 -1860.75214256051 -0.000000000111 -1860.75214256 19 1.853111507417e+03 -1.049042501129e+04 3.715850459068e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 390928 IEndB= 390928 NGot= 402653184 MDV= 402401747 LenX= 402401747 LenY= 402278806 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= 51. Will process 52 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=1 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= 402652320 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= 680000000 NMat= 156 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= 156 NMatS0= 156 NMatT0= 0 NMatD0= 156 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 156 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 153 vectors produced by pass 0 Test12= 2.70D-14 1.00D-09 XBig12= 8.86D+02 2.00D+01. AX will form 153 AO Fock derivatives at one time. 153 vectors produced by pass 1 Test12= 2.70D-14 1.00D-09 XBig12= 5.28D+02 7.17D+00. 153 vectors produced by pass 2 Test12= 2.70D-14 1.00D-09 XBig12= 4.33D+00 2.05D-01. 153 vectors produced by pass 3 Test12= 2.70D-14 1.00D-09 XBig12= 5.58D-03 1.38D-02. 118 vectors produced by pass 4 Test12= 2.70D-14 1.00D-09 XBig12= 2.41D-06 1.94D-04. 19 vectors produced by pass 5 Test12= 2.70D-14 1.00D-09 XBig12= 6.36D-10 6.17D-06. 3 vectors produced by pass 6 Test12= 2.70D-14 1.00D-09 XBig12= 1.91D-13 8.89D-08. 1 vectors produced by pass 7 Test12= 2.70D-14 1.00D-09 XBig12= 2.91D-16 1.54D-09. InvSVY: IOpt=1 It= 1 EMax= 3.02D-14 Solved reduced A of dimension 753 with 156 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 277.52 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 388.755 31.532 249.000 -23.281 -2.653 194.806 728.238 68.668 438.375 -59.846 9.748 329.495 (Enter /mnt/data/applications/G09/g09/l716.exe) PT13162.200S 2017-07-18T14:50:56.000+02:00 -88.06688 -18.82738 -18.82712 -18.82526 -18.82385 -18.78654 -18.78629 -18.78443 -18.78317 -14.03834 -14.02282 -14.01802 -10.05656 -10.05482 -10.05455 -10.05353 -9.98855 -9.96365 -9.96291 -9.96276 -9.96135 -9.95895 -9.94180 -9.93904 -9.91022 -9.90881 -9.90655 -9.90315 -9.89653 -9.89359 -7.66843 -5.69248 -5.68183 -5.68152 -1.03485 -1.03427 -1.03300 -1.03165 -0.95585 -0.95532 -0.95371 -0.95216 -0.88723 -0.87776 -0.86614 -0.78163 -0.73614 -0.71780 -0.71629 -0.71520 -0.68775 -0.67617 -0.67417 -0.64857 -0.62571 -0.58802 -0.58089 -0.57777 -0.55931 -0.55152 -0.53633 -0.51500 -0.49980 -0.48814 -0.47760 -0.47425 -0.46793 -0.45324 -0.45115 -0.44374 -0.44244 -0.43382 -0.42979 -0.42692 -0.42492 -0.42329 -0.41685 -0.41330 -0.40966 -0.40832 -0.39219 -0.38888 -0.38268 -0.38068 -0.37373 -0.37344 -0.36978 -0.36672 -0.35841 -0.35571 -0.35268 -0.35176 -0.34977 -0.34830 -0.34708 -0.34378 -0.32047 -0.31820 -0.30536 -0.30142 -0.29652 -0.29388 -0.29183 -0.29113 -0.28978 -0.25313 -0.25274 -0.24891 -0.24773 -0.23940 -0.22534 -0.20751 -0.19977 -0.18933 -0.17980 -0.07028 -0.06926 -0.06533 -0.06388 -0.05891 -0.03590 -0.01447 0.02018 0.02044 0.02206 0.02521 0.02723 0.04867 0.04952 0.05420 0.06995 0.07735 0.08889 0.09549 0.09898 0.10276 0.10447 0.10686 0.11399 0.11589 0.12158 0.12630 0.13120 0.13625 0.13901 0.14050 0.14621 0.14690 0.15062 0.15589 0.15967 0.16801 0.16982 0.17479 0.18313 0.18803 0.19176 0.19398 0.19560 0.20364 0.20893 0.21028 0.21866 0.22764 0.23440 0.23817 0.24696 0.25288 0.25671 0.26292 0.26482 0.27086 0.27538 0.28657 0.28764 0.29625 0.30024 0.31173 0.31367 0.31636 0.32095 0.32339 0.33363 0.33715 0.34208 0.34378 0.34693 0.35147 0.36250 0.36666 0.36740 0.37582 0.37748 0.38346 0.38728 0.38952 0.39481 0.40052 0.40113 0.40531 0.41114 0.41985 0.42243 0.42895 0.43185 0.43968 0.44134 0.44612 0.45063 0.45719 0.46119 0.46930 0.47993 0.48355 0.48853 0.49484 0.50812 0.51453 0.52073 0.54267 0.55324 0.55872 0.57598 0.58470 0.58786 0.58989 0.59182 0.59408 0.59928 0.60336 0.60841 0.61285 0.62501 0.62746 0.63362 0.63714 0.64529 0.65066 0.66156 0.66429 0.68869 0.69265 0.70033 0.70915 0.72824 0.73028 0.73375 0.74807 0.75220 0.76320 0.76934 0.78633 0.78893 0.79889 0.80485 0.81969 0.82671 0.83587 0.83672 0.84381 0.85496 0.85830 0.86056 0.86785 0.87962 0.88852 0.89176 0.90150 0.90847 0.91559 0.93017 0.93569 0.94413 0.94692 0.97148 0.97606 0.98449 0.99497 1.01502 1.02702 1.02975 1.03899 1.05224 1.06039 1.08418 1.09964 1.11254 1.12282 1.13287 1.15625 1.17318 1.19221 1.20183 1.22424 1.24392 1.26472 1.28768 1.29515 1.34751 1.35544 1.36413 1.40027 1.40816 1.43524 1.47745 1.49807 1.52765 1.53333 1.55738 1.56222 1.58450 1.60542 1.67943 1.69831 1.70593 1.72583 5.11975 5.12079 5.19486 7.42971 22.33044 22.35389 22.36879 22.38554 22.39059 22.40560 22.51197 22.54599 22.55861 22.58332 22.59679 22.60914 22.61132 22.64105 22.67663 22.71242 22.73257 22.79203 31.49055 31.52515 31.53468 41.43307 41.43522 41.43631 41.43855 41.50822 41.51962 41.52109 41.52717 191.66720 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 51 S O O O O O O O O N N N 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 0.107171 -0.414073 -0.415543 -0.222675 -0.229670 -0.413295 -0.412197 -0.225781 -0.224536 -0.138099 -0.114751 0.317515 -0.080912 -0.384716 -0.618399 -0.444838 -0.438368 0.559396 -0.435179 -0.431610 -0.450910 -0.352807 0.172000 0.214783 0.191900 0.183624 -0.384907 -0.397729 0.482747 -0.799163 0.270746 0.232296 0.193327 0.276211 0.202992 0.244391 0.272517 0.226800 0.274060 0.232012 0.289458 0.235997 0.277940 0.246103 0.285211 0.249108 0.251757 0.385649 0.383552 0.384354 0.386543 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 27 28 29 30 S O O O O O O O O N N N C C C C C C C C C C C C C C C C C C 0.107171 -0.028424 -0.031991 -0.222675 -0.229670 -0.028941 -0.025654 -0.225781 -0.224536 -0.138099 -0.114751 0.317515 0.189834 0.040906 -0.139196 0.072070 0.062492 0.559396 0.086290 0.082328 -0.204807 -0.067596 0.172000 0.214783 0.191900 0.183624 -0.135798 -0.145972 0.482747 -0.799163 0.00000 3.62035235e+00 1.12482663e+00 7.85706830e-01 3.88755386e+02 3.15324256e+01 2.48999595e+02 -2.32806939e+01 -2.65307845e+00 1.94806258e+02 -5.0484 -3.2980 -0.0018 -0.0017 -0.0009 4.6914 7.3757 13.6095 16.4231 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 6.2893 13.5127 16.3932 23.9550 24.4076 27.4368 33.7931 37.3531 39.1847 41.0909 44.7612 47.1304 53.3764 57.1782 60.0987 84.6929 121.3211 128.2607 162.1866 180.6288 190.7685 200.8021 211.3998 219.0715 263.6929 281.1819 295.9189 312.9036 327.3818 329.9414 340.8201 370.1170 377.6527 399.7483 407.9126 424.8197 427.6986 445.3223 461.6338 475.9827 481.9489 484.6492 492.9779 507.1827 516.4092 529.9549 551.5532 588.2704 612.6923 621.2610 627.2607 631.9498 635.2249 636.4074 638.4426 648.1049 658.3058 729.9718 780.7535 800.4495 825.1784 837.5985 844.9444 852.1652 858.0054 864.7069 882.9250 900.2433 902.1283 947.3806 962.1587 967.6597 970.2664 977.6710 982.7187 984.1327 1008.5356 1023.5839 1037.1385 1042.8597 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