Gaussian 09 GINC-KIMIK2032 CBGUSER 000296143 EM64L-G09RevD.01 17-Apr-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 360.2350999999997 0 1 AuxInfo=1/0/N:28,27,21,22,18,19,23,26,14,9,15,8,20,17,10,11,25,24,16,12,13,7,6,3,1,2,5,4/E:(3,4)(5,6)(15,16)(20,21)(25,26)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,24.1,25.1,26.1/rA:50O1O1O1OONNCCC3C3C3C3CCC3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s6;s8;;s10;s1s6s10;s2s6s11;;s7s14;s3s7s9;s14;s10;s11;s17;s18;s19s21;s17;s4s20;s5s24;s23s25;s4;s5;s8;s8;s9;s9;s14;s14;s15;s15;s7;s18;s19;s20;s21;s22;s23;s26;s27;s27;s27;s28;s28;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-5132.inp" -scrdir="/scratch/" chk=000296143.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 000296143 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 16 16 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 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 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 R52 1 2 3 4 4 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 14 14 14 14 15 15 17 17 18 18 19 19 20 20 21 21 22 23 23 24 25 26 27 27 27 28 28 28 12 13 16 24 27 25 28 8 12 13 15 16 37 9 29 30 16 31 32 11 12 18 13 19 15 17 33 34 35 36 20 23 21 38 22 39 24 40 22 41 42 26 43 25 26 44 45 46 47 48 49 50 1.2045 1.202 1.2205 1.3808 1.4497 1.3878 1.4477 1.4807 1.4411 1.4447 1.4837 1.3971 1.0148 1.5329 1.1169 1.1166 1.5186 1.1089 1.115 1.4254 1.4998 1.377 1.5008 1.3767 1.5383 1.5024 1.1111 1.1162 1.1128 1.1188 1.4031 1.4008 1.4172 1.0978 1.417 1.0906 1.3986 1.095 1.3885 1.0913 1.0911 1.3993 1.0882 1.4202 1.3959 1.087 1.0947 1.0963 1.0946 1.0972 1.0939 1.0937 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 24 25 8 8 12 15 15 16 6 6 6 9 9 29 8 8 8 16 16 31 11 11 12 10 10 13 1 1 6 2 2 6 15 15 15 17 17 33 7 7 7 14 14 35 3 3 7 14 14 20 10 10 21 11 11 22 17 17 24 18 18 22 19 19 21 17 17 26 4 4 20 5 5 24 23 23 25 4 4 4 45 45 46 5 5 5 48 48 49 4 5 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 27 27 27 28 28 28 28 28 28 27 28 12 13 13 16 37 37 9 29 30 29 30 30 16 31 32 31 32 32 12 18 18 13 19 19 6 10 10 6 11 11 17 33 34 33 34 34 14 35 36 35 36 36 7 9 9 20 23 23 21 38 38 22 39 39 24 40 40 22 41 41 21 42 42 26 43 43 20 25 25 24 26 26 25 44 44 45 46 47 46 47 47 48 49 50 49 50 50 117.9137 117.1523 124.1748 123.331 112.4942 119.9221 115.7918 120.9512 112.147 108.6323 108.1163 110.9336 109.405 107.4558 112.4329 111.3397 109.0995 111.6821 107.4359 104.4308 108.8869 121.1351 129.9769 108.9929 121.3236 129.6818 123.8271 131.2651 104.9078 124.1211 131.1707 104.7081 113.5633 109.2828 109.5676 109.0746 110.5469 104.3961 112.1452 107.9189 108.689 111.2747 109.7079 106.9294 121.3511 122.3853 116.1462 119.7209 120.7549 119.4986 117.6524 121.8974 120.4429 117.652 121.5336 120.8143 120.1846 120.5559 119.2555 121.1952 118.6278 120.1766 121.0385 118.8305 120.1307 120.7672 120.0838 119.1482 112.845 127.1394 119.9961 115.4719 124.9867 119.54 120.0109 119.2002 120.7888 110.2835 109.6399 102.1352 110.767 111.587 112.1098 101.7031 110.281 110.5458 110.9363 111.0336 111.9032 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 27 27 24 24 24 28 28 25 25 25 12 12 12 13 13 13 8 8 13 13 8 8 12 12 16 16 16 37 37 37 15 15 37 37 6 6 6 29 29 29 30 30 30 8 8 31 31 32 32 12 12 18 18 11 11 18 18 11 11 12 12 10 10 19 19 10 10 13 13 17 17 17 33 33 33 34 34 34 15 15 33 33 34 34 14 14 23 23 14 14 20 20 10 10 38 38 11 11 39 39 17 17 40 40 18 18 41 41 17 17 43 43 4 4 20 20 5 5 24 24 4 4 4 4 4 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 17 17 17 17 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 23 23 23 23 24 24 24 24 25 25 25 25 24 24 27 27 27 25 25 28 28 28 8 8 8 8 8 8 12 12 12 12 13 13 13 13 15 15 15 15 15 15 16 16 16 16 9 9 9 9 9 9 9 9 9 16 16 16 16 16 16 11 11 11 11 12 12 12 12 18 18 18 18 13 13 13 13 19 19 19 19 15 15 15 15 15 15 15 15 15 17 17 17 17 17 17 20 20 20 20 23 23 23 23 21 21 21 21 22 22 22 22 24 24 24 24 22 22 22 22 26 26 26 26 25 25 25 25 26 26 26 26 20 25 45 46 47 24 26 48 49 50 9 29 30 9 29 30 1 10 1 10 2 11 2 11 14 35 36 14 35 36 3 9 3 9 16 31 32 16 31 32 16 31 32 3 7 3 7 3 7 13 19 13 19 1 6 1 6 21 38 21 38 2 6 2 6 22 39 22 39 7 35 36 7 35 36 7 35 36 20 23 20 23 20 23 24 40 24 40 26 43 26 43 22 41 22 41 21 42 21 42 4 25 4 25 19 42 19 42 25 44 25 44 5 26 5 26 23 44 23 44 -168.7596 12.8642 54.8296 -67.3958 173.5589 -173.4036 7.0319 177.3571 -64.895 59.3831 99.7959 -23.1818 -139.5017 -80.1758 156.8465 40.5266 0.89 -179.0461 -179.1356 0.9283 -0.3967 179.4825 179.6286 -0.4921 105.1365 -131.9545 -16.3311 -54.4477 68.4613 -175.9153 9.8894 -173.9589 168.4061 -15.4422 -91.8159 34.3705 149.1055 29.8535 156.0399 -89.2252 148.2299 -85.5837 29.1512 -100.6144 83.2774 133.3843 -42.7239 19.4324 -156.6759 0.7485 -179.6822 -178.9168 0.6525 179.057 -1.0136 -1.3169 178.6125 -0.5497 178.4663 179.8636 -1.1204 179.6879 -0.1793 0.1659 -179.7013 -0.2516 179.8638 179.2193 -0.6654 90.3116 -30.6814 -148.8073 -147.6627 91.3442 -26.7816 -33.8405 -154.8335 87.0407 -121.6825 60.1661 116.1764 -61.975 1.9372 -176.2142 -178.3809 0.8873 -0.2061 179.0621 178.6633 -0.9903 0.5078 -179.1458 0.0835 179.8472 -178.9475 0.8162 -0.215 179.9878 179.6705 -0.1267 -178.7619 -0.2565 1.9605 -179.5341 0.305 -179.9003 -179.455 0.3396 -0.3397 179.6256 179.3171 -0.7176 -0.8936 178.6963 -179.1656 0.4243 179.4206 -0.5441 -0.1275 179.9078 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 271 300 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 22578 NPrTT= 116094 LenC2= 19066 LenP2D= 58262. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 324 RedAO= T EigKep= 4.10D-04 NBF= 324 NBsUse= 324 1.00D-06 EigRej= -1.00D+00 NBFU= 324 Using GEDIIS/GDIIS optimizer. local minimum Step number 28 out of a maximum of 271 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00042 0.00147 0.00284 0.00382 0.00470 0.00556 0.00769 0.01002 0.01064 0.01150 0.01267 0.01366 0.01559 0.01614 0.01726 0.01812 0.01889 0.01971 0.01979 0.02014 0.02042 0.02068 0.02090 0.02100 0.02118 0.02163 0.02187 0.02218 0.02283 0.02402 0.02664 0.03430 0.03705 0.03859 0.04065 0.04511 0.04705 0.05093 0.05318 0.05372 0.05537 0.05910 0.08546 0.09311 0.09431 0.09692 0.09735 0.09943 0.10086 0.10603 0.10754 0.12516 0.12978 0.13150 0.13932 0.15503 0.15822 0.15861 0.15932 0.15984 0.15997 0.16003 0.16006 0.16011 0.16046 0.16070 0.16089 0.16338 0.16420 0.21969 0.21973 0.22192 0.22345 0.22560 0.23202 0.23658 0.24130 0.24276 0.24562 0.24668 0.24738 0.24849 0.24963 0.25008 0.25052 0.25421 0.26374 0.27896 0.28633 0.29000 0.29696 0.30943 0.30958 0.31751 0.31810 0.31954 0.32032 0.32120 0.32208 0.32329 0.32477 0.32589 0.33269 0.33729 0.33909 0.33985 0.34017 0.34171 0.34298 0.34318 0.34342 0.34400 0.34640 0.34681 0.34728 0.34753 0.35022 0.35329 0.35739 0.35899 0.36613 0.38589 0.38646 0.38839 0.39418 0.40643 0.41804 0.42244 0.43664 0.44695 0.45185 0.45574 0.45864 0.46323 0.46882 0.47599 0.48163 0.49219 0.50466 0.63085 0.82235 0.98357 1.03231 2.28971 RFO step: Lambda=-4.00536375D-08. 1 2 3 0.00188885 0.00000302 0.00000000 0.00000062 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 R52 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 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 2.37412 2.37558 2.40088 2.67309 2.79439 2.66085 2.76801 2.77752 2.69776 2.70029 2.78398 2.61586 1.92896 2.93941 2.08554 2.08458 2.89774 2.08871 2.08817 2.67933 2.83375 2.65103 2.82673 2.65025 2.93548 2.88155 2.09698 2.08597 2.08925 2.08652 2.67956 2.67711 2.68433 2.06899 2.68323 2.06839 2.66332 2.06985 2.67857 2.06943 2.07011 2.67044 2.07301 2.69726 2.67354 2.06812 2.09204 2.08369 2.08079 2.07878 2.09231 2.09294 2.03223 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1.89919 1.86294 1.91339 1.91240 1.90687 1.96425 1.91358 1.88063 1.97518 1.84964 1.87493 1.89203 2.12072 2.27025 1.89345 2.12153 2.26801 2.17649 2.26403 1.84264 2.17528 2.26359 1.84429 2.01765 1.86384 1.88444 1.90352 1.92580 1.86158 1.99405 1.89172 1.85620 1.93451 1.89248 1.89095 2.13308 2.11022 2.03961 2.10350 2.12110 2.05713 2.04625 2.12669 2.10948 2.05012 2.10822 2.12484 2.12345 2.09981 2.05988 2.11749 2.08018 2.08547 2.11003 2.08814 2.08496 2.11655 2.09484 2.07165 2.04872 2.14060 2.09192 2.03578 2.17192 2.07546 2.10155 2.08196 2.09968 1.92354 1.93297 1.83634 1.92441 1.91512 1.92975 1.83438 1.94102 1.94565 1.91459 1.91419 1.91256 -2.15981 1.04886 1.03960 -1.09463 3.10296 3.09119 -0.04149 -3.10806 -1.03747 1.10262 1.57317 -0.55349 -2.60937 -1.55875 2.59778 0.54189 0.04197 -3.10572 -3.10838 0.02712 -0.01540 3.11936 3.13469 -0.01373 1.54140 -2.57550 -0.54558 -1.49952 0.66677 2.69669 0.00054 3.11740 3.04104 -0.12530 -1.56125 0.65361 2.68906 0.55736 2.77222 -1.47551 2.64992 -1.41841 0.61705 -1.18161 1.98438 2.92003 -0.19717 0.86970 -2.24749 0.02273 -3.13788 -3.10024 0.02234 3.10467 -0.03041 -0.05767 3.09043 -0.01669 3.08311 -3.13519 -0.03539 3.12799 -0.00630 0.00753 -3.12675 -0.00869 3.13810 3.10937 -0.02702 1.31371 -0.82950 -2.90301 -2.84844 1.29153 -0.78198 -0.85223 -2.99544 1.21423 -2.23290 0.96802 1.95069 -1.13158 -0.08869 3.11223 -3.07995 0.07139 0.00444 -3.12741 3.09487 -0.02783 0.01109 -3.11161 -0.00138 3.12922 -3.10162 0.02898 -0.00931 -3.13986 3.12703 -0.00352 -3.10006 -0.02358 0.03201 3.10849 0.01457 -3.13805 -3.11600 0.01457 -0.00731 3.13643 3.11563 -0.02381 -0.03333 3.09987 -3.10625 0.02695 3.12064 -0.02312 -0.01185 3.12757 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000068 0.000010 0.007064 0.001889 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -7.358771e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 1 2 3 4 4 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 14 14 14 14 15 15 17 17 18 18 19 19 20 20 21 21 22 23 23 24 25 26 27 27 27 28 28 28 12 13 16 24 27 25 28 8 12 13 15 16 37 9 29 30 16 31 32 11 12 18 13 19 15 17 33 34 35 36 20 23 21 38 22 39 24 40 22 41 42 26 43 25 26 44 45 46 47 48 49 50 1.2563 1.2571 1.2705 1.4145 1.4787 1.4081 1.4648 1.4698 1.4276 1.4289 1.4732 1.3843 1.0208 1.5555 1.1036 1.1031 1.5334 1.1053 1.105 1.4178 1.4996 1.4029 1.4958 1.4025 1.5534 1.5248 1.1097 1.1039 1.1056 1.1041 1.418 1.4167 1.4205 1.0949 1.4199 1.0945 1.4094 1.0953 1.4174 1.0951 1.0955 1.4131 1.097 1.4273 1.4148 1.0944 1.1071 1.1026 1.1011 1.1 1.1072 1.1075 -DE/DX = 0.0|-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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 24 25 8 8 12 15 15 16 6 6 6 9 9 29 8 8 8 16 16 31 11 11 12 10 10 13 1 1 6 2 2 6 15 15 15 17 17 33 7 7 7 14 14 35 3 3 7 14 14 20 10 10 21 11 11 22 17 17 24 18 18 22 19 19 21 17 17 26 4 4 20 5 5 24 23 23 25 4 4 4 45 45 46 5 5 5 48 48 49 4 5 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 27 27 27 28 28 28 28 28 28 27 28 12 13 13 16 37 37 9 29 30 29 30 30 16 31 32 31 32 32 12 18 18 13 19 19 6 10 10 6 11 11 17 33 34 33 34 34 14 35 36 35 36 36 7 9 9 20 23 23 21 38 38 22 39 39 24 40 40 22 41 41 21 42 42 26 43 43 20 25 25 24 26 26 25 44 44 45 46 47 46 47 47 48 49 50 49 50 50 116.4379 117.2992 125.3235 122.8417 111.8327 120.8957 119.2119 119.6478 112.7502 108.8067 106.7409 109.6313 109.5711 109.2563 112.553 109.6442 107.7467 113.1625 105.9744 107.4256 108.4055 121.5103 130.0735 108.4864 121.5533 129.9492 124.7026 129.7207 105.5756 124.6351 129.693 105.6704 115.6034 106.7898 107.9665 109.0582 110.3499 106.6598 114.2584 108.3837 106.3572 110.8338 108.4248 108.3471 122.2108 120.9125 116.8613 120.529 121.5207 117.8665 117.2396 121.8535 120.8627 117.4632 120.7909 121.7452 121.6573 120.3119 118.0285 121.3238 119.1847 119.4885 120.8961 119.6421 119.4588 121.2727 120.0211 118.6976 117.3919 122.6329 119.8646 116.6381 124.4454 118.9146 120.4059 119.2879 120.3061 110.2115 110.75 105.2156 110.2586 109.7301 110.5658 105.102 111.2118 111.4768 109.6998 109.6748 109.5815 -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|-DE/DX = 0.0|-DE/DX = 0.0|-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 27 27 24 24 24 28 28 25 25 25 12 12 12 13 13 13 8 8 13 13 8 8 12 12 16 16 16 37 37 37 15 15 37 37 6 6 6 29 29 29 30 30 30 8 8 31 31 32 32 12 12 18 18 11 11 18 18 11 11 12 12 10 10 19 19 10 10 13 13 17 17 17 33 33 33 34 34 34 15 15 33 33 34 34 14 14 23 23 14 14 20 20 10 10 38 38 11 11 39 39 17 17 40 40 18 18 41 41 17 17 43 43 4 4 20 20 5 5 24 4 4 4 4 4 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 17 17 17 17 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 23 23 23 23 24 24 24 24 25 25 25 24 24 27 27 27 25 25 28 28 28 8 8 8 8 8 8 12 12 12 12 13 13 13 13 15 15 15 15 15 15 16 16 16 16 9 9 9 9 9 9 9 9 9 16 16 16 16 16 16 11 11 11 11 12 12 12 12 18 18 18 18 13 13 13 13 19 19 19 19 15 15 15 15 15 15 15 15 15 17 17 17 17 17 17 20 20 20 20 23 23 23 23 21 21 21 21 22 22 22 22 24 24 24 24 22 22 22 22 26 26 26 26 25 25 25 25 26 26 26 20 25 45 46 47 24 26 48 49 50 9 29 30 9 29 30 1 10 1 10 2 11 2 11 14 35 36 14 35 36 3 9 3 9 16 31 32 16 31 32 16 31 32 3 7 3 7 3 7 13 19 13 19 1 6 1 6 21 38 21 38 2 6 2 6 22 39 22 39 7 35 36 7 35 36 7 35 36 20 23 20 23 20 23 24 40 24 40 26 43 26 43 22 41 22 41 21 42 21 42 4 25 4 25 19 42 19 42 25 44 25 44 5 26 5 26 23 44 23 -123.6906 60.1434 59.554 -62.7258 177.7795 177.1051 -2.3888 -178.0754 -59.4384 63.1792 90.1749 -31.6729 -149.4641 -89.2582 148.894 31.1028 2.4199 -177.9278 -178.0932 1.5592 -0.8841 178.7123 179.6142 -0.7894 88.2774 -147.608 -31.2975 -86.0212 38.0934 154.404 -0.0059 178.5828 174.2681 -7.1432 -89.4164 37.4875 154.1092 31.9644 158.8682 -84.51 151.8605 -81.2356 35.3861 -67.7497 113.642 167.2483 -11.36 49.7788 -128.8294 1.3063 -179.7938 -177.617 1.2829 177.8806 -1.7478 -3.319 177.0526 -0.9565 176.6446 -179.6214 -2.0203 179.2065 -0.3619 0.4294 -179.139 -0.5009 179.7985 178.1381 -1.5626 75.3203 -47.4731 -166.2737 -163.1602 74.0464 -44.7542 -48.789 -171.5824 69.617 -127.8466 55.5534 111.8596 -64.7404 -4.9892 178.4107 -176.4616 4.0984 0.2601 -179.1799 177.3188 -1.598 0.6315 -178.2853 -0.0818 179.2867 -177.708 1.6605 -0.5335 -179.8969 179.1641 -0.1993 -177.6297 -1.3527 1.8226 178.0996 0.8378 -179.7976 -178.5288 0.8358 -0.4207 179.7025 178.5101 -1.3667 -1.9086 177.6145 -177.9831 1.54 178.81 -1.3145 -0.6731 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 360.2350999999997 AuxInfo=1/0/N:28,27,21,22,18,19,23,26,14,9,15,8,20,17,10,11,25,24,16,12,13,7,6,3,1,2,5,4/E:(3,4)(5,6)(15,16)(20,21)(25,26)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,24.1,25.1,26.1/rA:50O1O1O1OONNCCC3C3C3C3CCC3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s6;s8;;s10;s1s6s10;s2s6s11;;s7s14;s3s7s9;s14;s10;s11;s17;s18;s19s21;s17;s4s20;s5s24;s23s25;s4;s5;s8;s8;s9;s9;s14;s14;s15;s15;s7;s18;s19;s20;s21;s22;s23;s26;s27;s27;s27;s28;s28;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.626294 0.000000 4.476920 5.841869 0.000000 4.294038 7.540841 7.919823 0.000000 6.524925 9.380147 9.083307 2.854809 0.000000 2.336703 2.341021 4.379695 5.906257 7.939032 0.000000 3.310105 5.077658 2.283826 5.977909 6.981526 3.461532 0.000000 2.951984 2.942607 3.348253 6.994376 8.918372 1.480729 3.249434 0.000000 3.787979 3.464326 2.404458 7.471992 8.968615 2.500764 2.475486 1.532928 0.000000 2.466383 3.559457 6.134431 4.085820 6.320019 2.332006 4.524238 3.770997 4.595966 0.000000 3.560035 2.464185 6.482223 5.345682 7.351984 2.332490 5.010624 3.767702 4.519809 1.425433 0.000000 1.204483 3.541702 4.809752 4.542365 6.754495 1.441112 3.491399 2.581988 3.498507 1.499790 2.380185 0.000000 3.542980 1.202021 5.517425 6.371328 8.320775 1.444734 4.460764 2.575025 3.320342 2.382553 1.500756 2.399412 0.000000 3.334746 6.965112 3.768149 4.824583 5.700212 4.879562 2.507683 4.908110 4.685564 5.133050 6.159198 4.156852 6.057497 0.000000 3.918142 6.516279 2.790061 5.867634 6.499361 4.733760 1.483738 4.540469 3.856788 5.437252 6.164701 4.432516 5.807934 1.538272 0.000000 3.665262 4.799208 1.220510 7.074038 8.317641 3.332532 1.397097 2.536302 1.518636 5.028811 5.319310 3.798170 4.405922 3.466641 2.494273 0.000000 3.642064 7.255760 5.081166 3.625746 4.198487 5.285128 3.329562 5.698097 5.569283 4.875038 5.998388 4.310367 6.247820 1.502420 2.543886 4.550788 0.000000 3.182490 4.825943 7.180632 3.076105 5.430185 3.685385 5.388080 5.085963 5.863283 1.376985 2.440842 2.607515 3.693560 5.489284 6.041776 6.105975 4.881617 0.000000 4.828489 3.174851 7.770549 5.770043 7.605855 3.685101 6.194898 5.079735 5.745426 2.442821 1.376659 3.692322 2.604971 7.306576 7.312678 6.583308 6.953874 2.853132 0.000000 3.108202 6.914073 5.830403 2.315594 3.667389 4.942439 3.990994 5.651990 5.856169 4.003074 5.275794 3.712353 5.795838 2.513184 3.631865 5.131167 1.403079 3.738243 6.137448 0.000000 4.565973 5.215690 8.380740 3.749734 5.755238 4.662540 6.515852 6.131824 6.863663 2.390774 2.771984 3.843410 4.253359 6.766727 7.223974 7.248638 6.026184 1.417173 2.442259 4.883051 0.000000 5.222555 4.559085 8.634839 5.066479 6.852101 4.663606 6.858204 6.130436 6.816724 2.775588 2.390344 4.255223 3.842383 7.558667 7.776902 7.451117 6.948279 2.444294 1.417001 5.949355 1.388466 0.000000 4.993076 8.230512 5.897161 4.169529 3.725213 6.443682 4.121022 6.861395 6.523157 5.936118 6.967445 5.542852 7.278123 2.524294 3.127028 5.431430 1.400827 5.819801 7.785945 2.422097 6.785164 7.687148 0.000000 4.206381 7.614106 7.139925 1.380768 2.374501 5.868996 5.155523 6.776775 6.998431 4.445041 5.677951 4.593235 6.482757 3.800845 4.810340 6.373046 2.428554 3.768721 6.265476 1.398570 4.600730 5.777398 2.796057 0.000000 5.434713 8.555809 7.745300 2.508251 1.387816 6.941610 5.701979 7.789857 7.784078 5.603234 6.705003 5.780008 7.490388 4.316257 5.144471 7.032995 2.814088 4.941565 7.188266 2.441091 5.573431 6.659774 2.420834 1.420187 0.000000 5.749412 8.830049 7.195864 3.743624 2.469011 7.184166 5.258108 7.818382 7.567432 6.249584 7.281916 6.174523 7.840488 3.813070 4.442337 6.618820 2.434314 5.847501 7.891976 2.807612 6.591953 7.560355 1.399316 2.433134 1.395867 0.000000 5.705178 8.664580 9.340154 1.449660 2.550800 7.210250 7.344491 8.372281 8.853320 5.202534 6.341908 5.871324 7.521162 6.150450 7.184959 8.482421 4.842475 3.994905 6.507285 3.648739 4.228753 5.543689 5.101182 2.425312 2.933093 4.322083 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3.405427 3.889561 4.786028 5.362331 7.637602 8.286907 8.086059 6.589796 2.175798 3.453649 5.422296 1.095095 2.176355 7.051144 4.699783 5.342055 6.512540 4.414465 6.204249 7.476164 7.705015 7.505572 8.895105 8.534346 7.404126 8.596630 9.250672 7.099810 2.516336 4.367334 5.315041 0.000000 6.363946 5.355356 9.502976 5.954675 6.957410 5.725492 8.263340 7.160373 7.851316 3.895026 3.410096 5.371745 4.785861 8.933639 9.198936 8.517007 8.054501 3.458061 2.180533 7.132162 2.176330 1.095455 8.454757 6.625659 7.109624 8.026966 6.830457 7.778098 7.753787 7.391142 7.305078 8.761487 9.958257 8.710963 9.463705 10.138671 7.530753 4.360914 2.537672 7.029345 2.495276 0.000000 5.912935 8.607349 5.787842 5.329606 4.657608 6.990790 3.972561 7.226526 6.399947 6.809677 7.645870 6.359230 7.762317 2.784974 3.001028 5.281287 2.182980 6.850225 8.474422 3.429521 7.752099 8.511588 1.096992 3.916863 3.437481 2.165437 6.176739 4.931807 7.307738 8.262201 6.246164 7.175663 2.890807 3.847744 2.345257 3.803184 3.917029 6.433404 9.244166 4.349730 8.058620 9.319062 0.000000 6.883927 9.325654 7.834210 4.666756 2.772022 7.947951 5.824943 8.579711 7.978181 7.058640 7.879415 7.124160 8.414532 4.735847 5.215764 7.141263 3.448497 6.667320 8.350077 3.907692 7.197586 8.021234 2.169747 3.446006 2.182189 1.094404 5.190086 2.561887 8.781612 9.580503 7.615218 8.893086 4.969206 5.598630 4.634055 6.157686 5.433681 6.221052 9.141667 5.002695 7.206139 8.611784 2.475395 0.000000 5.790862 9.655092 8.590923 2.131518 3.544501 7.784670 7.595624 8.701062 9.008826 6.160163 7.483740 6.386592 8.414838 5.806823 7.200752 8.281094 4.690636 5.153524 7.960720 3.551494 5.801378 7.195266 5.100936 2.748649 3.451403 4.594894 1.107062 4.833827 8.458228 9.673554 9.074589 10.056258 6.036000 5.742135 7.483160 7.976364 7.512764 4.103581 9.038982 3.673159 5.410555 7.822872 6.112549 5.367500 0.000000 6.462241 9.621718 9.342636 2.134899 2.294688 8.074686 7.961463 9.155761 9.377454 6.192992 7.334637 6.755972 8.439770 6.510355 7.697699 8.803938 5.132601 5.026911 7.537543 4.073342 5.287037 6.594683 5.170212 2.777842 2.897454 4.234761 1.102640 3.484649 9.125657 10.087245 9.227746 10.466080 6.879992 6.631965 7.786170 8.622184 7.651247 4.177337 8.553876 4.491253 4.703192 7.037592 6.187505 4.783423 1.812939 0.000000 5.844751 9.124313 9.190590 2.062460 3.838862 7.532943 8.149507 8.666561 9.179695 5.545336 6.750939 6.148448 7.904046 6.815637 8.063594 8.738135 5.651155 4.294361 6.973516 4.324406 4.603042 6.002355 6.103277 3.342274 4.100954 5.464683 1.101109 5.163655 8.536954 9.522685 9.149369 10.261581 7.273380 6.638632 8.383275 8.921118 7.912550 3.361095 8.030560 4.292436 3.999119 6.490342 7.184454 6.216789 1.805843 1.811425 0.000000 8.448585 10.521062 10.613020 4.700980 2.048233 9.462846 8.650468 10.517485 10.320270 7.760905 8.508294 8.451232 9.555899 7.656796 8.376864 9.813338 6.142551 6.807816 8.448678 5.737352 6.702046 7.570113 5.364456 4.460027 3.331095 3.956835 4.515768 1.100045 10.785343 11.415879 9.845037 11.359443 8.031569 8.207167 8.001472 9.407031 8.074930 6.379634 9.233019 6.610539 6.186513 7.760575 6.029339 3.655727 5.122657 3.527958 5.189879 0.000000 7.748914 9.520985 9.426963 4.763297 2.131906 8.534432 7.310336 9.464983 9.061306 7.156064 7.795717 7.694688 8.645378 6.611384 7.070604 8.553781 5.167091 6.484594 7.863448 5.093099 6.537209 7.250040 4.191617 4.084632 2.761080 2.856956 5.090063 1.107202 9.819972 10.360404 8.513605 10.046571 7.050441 7.292164 6.565042 8.113380 6.676097 6.193186 8.582616 6.081304 6.305536 7.564691 4.702929 2.367766 5.657342 4.354205 5.901165 1.804753 0.000000 8.246165 10.752349 9.876432 4.830593 2.135437 9.449887 7.944150 10.305985 9.928444 8.064451 8.928982 8.448158 9.770158 6.670477 7.401241 9.189843 5.236777 7.292466 9.132392 5.165078 7.515805 8.452429 4.238552 4.135264 2.791883 2.880940 4.737614 1.107535 10.487100 11.286254 9.542738 10.917033 6.853603 7.371325 6.929464 8.351080 7.505018 6.747113 9.959262 6.165923 7.177871 8.832633 4.731765 2.347406 5.012223 3.903922 5.669727 1.804748 1.809555 0.000000 0.2083937 0.1405621 0.0965186 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= 311 311 311 311 311 MxSgAt= 50 MxSgA2= 50. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 22578 NPrTT= 116094 LenC2= 19064 LenP2D= 57941. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 324 RedAO= T EigKep= 4.69D-04 NBF= 324 NBsUse= 324 1.00D-06 EigRej= -1.00D+00 NBFU= 324 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= 309 309 309 309 309 MxSgAt= 50 MxSgA2= 50. 1 Closed 1 0 1 -1296.88379732185 -1296.93609459778 -0.052297275930 -1296.95012526891 -0.014030671136 -1294.95439334134 1.995731927572 -1297.27386919198 -2.319475850643 -1297.09678371491 0.177085477080 -1297.32414164765 -0.227357932744 -1297.39490516647 -0.070763518818 -1297.40311086964 -0.008205703173 -1297.40376077785 -0.000649908208 -1297.40380349980 -0.000042721951 -1297.40381293438 -0.000009434582 -1297.40378468057 0.000028253810 -1297.40379348288 -0.000008802306 -1297.40378695035 0.000006532532 -1297.40379584857 -0.000008898226 -1297.40379609647 -0.000000247902 -1297.40379610119 -0.000000004721 -1297.40379610181 -0.000000000616 -1297.40379610185 -0.000000000043 -1297.40379610187 -0.000000000022 -1297.40379610 21 1.292518469200e+03 -8.307678333526e+03 3.078403618550e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 337466 IEndB= 337466 NGot= 939524096 MDV= 939308571 LenX= 939308571 LenY= 939203154 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. 2.30159956e+00 2.13272623e+00 4.74432788e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 8 8 8 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.026041567 -0.033282612 -0.064452487 -0.055759786 -0.009669500 0.055756625 -0.015369442 -0.060868689 -0.030842397 -0.001520175 0.004540007 -0.001691055 0.008145579 0.002280239 0.004603496 0.000730907 -0.000055743 -0.004014321 0.002319028 -0.009787563 -0.008774102 -0.009948615 0.011833170 -0.005273754 -0.008666537 -0.007800862 0.013844813 -0.015595430 -0.010134998 0.008614006 -0.001177836 -0.016904276 -0.012065685 -0.035854597 0.032245833 0.065601776 0.054436580 0.005042800 -0.058936074 -0.006712587 -0.003438240 -0.015310854 -0.003114932 -0.011846980 0.007027685 0.021414712 0.047483067 0.032340178 -0.008070814 -0.000254080 -0.004763977 0.013390700 0.007123616 -0.012628874 -0.000612472 0.012085888 0.010702995 0.000413572 -0.004177178 -0.000570389 0.011600235 -0.000146950 -0.012885715 -0.007701127 0.007355731 0.014537143 0.003013673 -0.005270883 0.003015440 -0.007871832 -0.011578402 0.000394805 -0.009969900 0.007313167 -0.004508235 0.004478950 -0.005637360 0.001752651 -0.006548305 0.014313165 -0.002177888 -0.001873942 0.012688906 -0.000676402 0.000646840 0.003688419 0.007278293 0.007747889 0.001419200 -0.000771852 0.000700288 0.002902353 -0.003871600 0.005751954 0.002293788 -0.005245183 0.001116423 -0.001437153 0.003088020 0.005119941 -0.003231640 0.005355318 -0.001682027 0.000709389 -0.003861716 -0.003063767 0.010508026 0.005801255 -0.001325592 0.005209751 0.005355316 -0.001197065 0.000755504 0.002783475 -0.002036036 -0.000245474 0.002067028 0.002227338 -0.000423109 0.000187007 0.001825376 0.002321730 -0.000050917 0.000998338 0.002706618 0.001071631 0.000885443 -0.005262379 0.000657559 0.004798676 -0.000562775 0.001465495 0.004189991 0.003295370 -0.002668818 0.002902325 0.005622297 -0.001028779 0.002456342 0.008116200 -0.002396531 0.008168830 -0.001498336 0.002485450 0.004147208 -0.004437282 0.006946918 0.006004110 -0.005901768 -0.003266772 0.065601776 0.016234553 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1297.43525046828 -1297.43526812475 -0.000017656467 -1297.43526783116 0.000000293584 -1297.43526820620 -0.000000375036 -1297.43526822862 -0.000000022419 -1297.43526823718 -0.000000008565 -1297.43526823777 -0.000000000584 -1297.43526823787 -0.000000000103 -1297.43526823788 -0.000000000008 -1297.43526824 9 1.291229236297e+03 -8.243572614397e+03 3.047407165318e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 337466 IEndB= 337466 NGot= 939524096 MDV= 939308571 LenX= 939308571 LenY= 939203154 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 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2018-04-17T22:53:04.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 O O O O O N N C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H -0.181168 -0.155251 -0.231801 -0.306778 -0.298900 -0.261564 -0.357336 -0.380399 -0.512365 0.171251 0.177188 0.103568 0.070984 -0.578303 -0.391465 0.220926 0.543883 -0.322069 -0.373782 -0.595787 -0.238211 -0.223145 -0.455037 0.246897 0.210282 -0.337934 -0.504918 -0.536982 0.252801 0.250301 0.245489 0.246231 0.220372 0.268361 0.231412 0.251434 0.308718 0.318667 0.269295 0.305290 0.237444 0.239503 0.236603 0.241037 0.231682 0.241329 0.210251 0.238349 0.226157 0.227489 0.00000 -14.05514 -14.02302 -10.02537 -10.02518 -9.99325 -9.96708 -9.95931 -9.95815 -9.94531 -9.93778 -9.93677 -9.93557 -9.93285 -9.93120 -9.93096 -9.92824 -9.92490 -9.91251 -9.91103 -9.90974 -9.90512 -9.89707 -9.89448 -0.98488 -0.97718 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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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|27 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|28 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S|49 H 1S|2S|50 H 1S|2S 1.13253 0.85911 0.97564 0.86869 1.13558 1.19453 1.03997 0.38452 0.37304 0.24956 1.13254 0.85913 0.97842 0.85587 1.04263 1.23950 1.08555 0.30286 0.41050 0.29685 1.13251 0.85920 0.97183 0.85841 1.27891 1.04706 1.05323 0.43723 0.35336 0.27840 1.13231 0.85943 0.93580 0.92816 1.17783 1.03743 1.21485 0.40175 0.24851 0.39772 1.13232 0.85938 0.94275 0.90515 1.06458 1.14542 1.22110 0.24318 0.36775 0.39812 1.15926 0.83093 0.82681 0.71429 1.05308 1.00901 1.01054 0.27412 0.20351 0.14553 1.15919 0.83113 0.82756 0.70111 0.96091 1.09770 1.04588 0.08646 0.37371 0.27499 1.17430 0.81426 0.73463 0.64229 0.89429 0.77032 0.97706 0.13223 0.04229 0.18675 1.17426 0.81415 0.72685 0.65579 0.90348 0.88961 0.88795 0.18269 0.12533 0.14243 1.17431 0.81376 0.74983 0.50060 0.87061 0.87278 0.87920 0.01983 0.05330 -0.09801 1.17430 0.81378 0.75025 0.49013 0.84468 0.88551 0.89482 0.05223 0.01436 -0.10708 1.17454 0.81386 0.79195 0.24154 0.78888 0.86667 0.82983 0.14943 0.14020 0.08354 1.17454 0.81388 0.79215 0.23870 0.81788 0.85615 0.81215 0.13023 0.17217 0.11924 1.17425 0.81416 0.72213 0.68590 0.91360 0.88808 0.87904 0.19021 0.14145 0.13688 1.17432 0.81425 0.73284 0.62958 0.86448 0.89825 0.86861 0.12662 0.15556 0.12524 1.17457 0.81411 0.79116 0.24289 0.86014 0.77810 0.83451 0.05725 0.13377 0.06335 1.17440 0.81401 0.75451 0.39453 0.87407 0.90372 0.80505 -0.12577 -0.20576 0.06843 1.17440 0.81392 0.75872 0.57512 0.84341 0.85719 0.90535 0.11399 0.08312 0.20029 1.17439 0.81403 0.75475 0.56122 0.84265 0.86722 0.89958 0.16940 0.09200 0.18726 1.17437 0.81392 0.75085 0.58577 0.90822 0.90445 0.81145 0.21876 0.15228 0.24928 1.17444 0.81413 0.75973 0.52966 0.84981 0.88011 0.86409 0.18767 0.12993 0.04035 1.17444 0.81415 0.75888 0.52545 0.83064 0.88720 0.87697 0.09565 0.16135 0.09261 1.17435 0.81402 0.74525 0.57767 0.87991 0.92291 0.81803 0.09327 0.19693 0.21042 1.17440 0.81393 0.76323 0.35388 0.90568 0.78495 0.85200 -0.00532 -0.04158 0.15360 1.17442 0.81393 0.76989 0.33173 0.84545 0.84508 0.85164 0.00514 0.01110 0.13745 1.17431 0.81409 0.74483 0.53449 0.90571 0.89515 0.83736 0.17151 0.01077 0.25275 1.17438 0.81431 0.74743 0.69223 0.87045 0.89272 0.86219 0.15334 0.17225 0.14476 1.17435 0.81431 0.74820 0.68682 0.78158 0.97354 0.87851 0.10503 0.22593 0.14782 0.50580 0.22171 0.50974 0.24741 0.51186 0.26274 0.50662 0.24841 0.50975 0.27814 0.50993 0.22046 0.51651 0.26996 0.50855 0.24137 0.49622 0.19929 0.50299 0.18251 0.51132 0.22111 0.50708 0.19918 0.51421 0.24504 0.51462 0.24959 0.51678 0.25870 0.51592 0.24695 0.51247 0.27065 0.50911 0.23446 0.51467 0.26166 0.51317 0.24364 0.51140 0.26338 0.51174 0.26749 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 O O O O O N N C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H -0.213183 -0.203854 -0.270130 -0.333787 -0.279751 -0.227074 -0.358640 -0.368414 -0.502540 0.163792 0.187020 0.119557 0.072928 -0.545694 -0.389747 0.250156 0.542802 -0.325507 -0.362496 -0.569342 -0.229929 -0.217338 -0.432769 0.245220 0.214173 -0.340964 -0.524062 -0.536088 0.272488 0.242845 0.225397 0.244969 0.212115 0.269611 0.213530 0.250072 0.304490 0.314496 0.267566 0.293736 0.240754 0.235793 0.224520 0.237122 0.216880 0.256429 0.223667 0.243190 0.225221 0.220769 0.00000 2.69057656e+00 1.16457940e+00 1.00281429e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 6.8388 2.9601 2.5489 7.8758 -151.2256 -154.9675 -165.4776 -4.9566 2.8388 -6.9061 5.9980 2.2560 -8.2541 -4.9566 2.8388 -6.9061 196.2987 98.1464 -57.3725 65.8704 22.7920 -15.9547 52.2500 28.2301 34.4603 10.8464 -6943.9317 -5265.0874 -1887.1731 -120.9872 1239.5195 -514.5095 -344.5204 943.2358 -348.7754 -2206.1503 -1738.3838 -1087.1554 -232.9647 130.0542 -94.9905 0 -1297.4352682 5.985E-9 1.676E-5 4.459382,1.6773123,-6.1366943,-3.6851296,2.1105693,-5.1344928 C01 [X(C21H22N2O5)] 2.6905766 1.1645794 1.0028143 @ -0.000000368 0.000006563 0.000011577 -0.000020298 0.000003201 0.000006431 -0.000031733 -0.000036128 -0.000043697 0.000004504 -0.000064228 -0.000010748 0.000005987 -0.000021119 0.000004703 -0.000004740 -0.000005299 -0.000004033 -0.000001727 -0.000030637 0.000013810 -0.000019300 0.000027485 -0.000012695 0.000018639 -0.000039941 0.000017086 -0.000002559 -0.000009027 -0.000001560 0.000003897 0.000005394 -0.000009246 0.000011762 -0.000014211 -0.000018942 0.000032387 -0.000004176 0.000010237 -0.000012645 -0.000020299 0.000027563 0.000021822 0.000019979 -0.000023128 0.000022791 0.000063483 0.000048782 -0.000026702 0.000030472 -0.000016785 0.000003860 0.000018447 0.000001864 -0.000011946 -0.000001133 -0.000005969 0.000001292 -0.000053609 0.000019609 -0.000000208 -0.000000515 -0.000011520 0.000005019 0.000008181 -0.000006244 0.000026026 -0.000003408 0.000017549 -0.000003891 0.000077405 -0.000000852 -0.000004540 0.000007586 -0.000008331 -0.000007694 -0.000013764 0.000001796 0.000014008 0.000015439 -0.000010732 -0.000005636 0.000005468 -0.000007005 0.000000959 -0.000005595 0.000005467 0.000002395 -0.000004578 -0.000002128 -0.000005890 0.000014613 0.000004590 0.000005549 0.000002399 0.000012999 -0.000002868 -0.000009257 0.000006103 0.000002538 0.000002729 0.000001183 0.000003127 -0.000006878 0.000004904 -0.000004311 0.000001684 0.000012364 -0.000004569 0.000015767 0.000005027 -0.000006954 -0.000004470 0.000000629 0.000002857 0.000005400 -0.000002959 0.000002833 0.000003124 -0.000005907 -0.000002140 0.000001266 -0.000008231 -0.000001566 0.000004301 -0.000007115 -0.000001580 0.000000593 0.000004949 0.000005912 0.000005522 0.000001541 -0.000010192 -0.000002924 -0.000004829 -0.000007595 0.000000126 -0.000007045 -0.000000097 -0.000000916 -0.000007005 0.000001432 0.000002246 -0.000001904 0.000000986 0.000002986 0.000000137 0.000001167 0.000000251 -0.000002293 360.2350999999997 AuxInfo=1/0/N:28,27,21,22,18,19,23,26,14,9,15,8,20,17,10,11,25,24,16,12,13,7,6,3,1,2,5,4/E:(3,4)(5,6)(15,16)(20,21)(25,26)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,24.1,25.1,26.1/rA:50O1O1O1OONNCCC3C3C3C3CCC3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s6;s8;;s10;s1s6s10;s2s6s11;;s7s14;s3s7s9;s14;s10;s11;s17;s18;s19s21;s17;s4s20;s5s24;s23s25;s4;s5;s8;s8;s9;s9;s14;s14;s15;s15;s7;s18;s19;s20;s21;s22;s23;s26;s27;s27;s27;s28;s28;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2067 CBGUSER 000296143 EM64L-G09RevD.01 17-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 144 C1[X(C21H22N2O5)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 360.2350999999997 0 1 AuxInfo=1/0/N:28,27,21,22,18,19,23,26,14,9,15,8,20,17,10,11,25,24,16,12,13,7,6,3,1,2,5,4/E:(3,4)(5,6)(15,16)(20,21)(25,26)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,24.1,25.1,26.1/rA:50O1O1O1OONNCCC3C3C3C3CCC3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s6;s8;;s10;s1s6s10;s2s6s11;;s7s14;s3s7s9;s14;s10;s11;s17;s18;s19s21;s17;s4s20;s5s24;s23s25;s4;s5;s8;s8;s9;s9;s14;s14;s15;s15;s7;s18;s19;s20;s21;s22;s23;s26;s27;s27;s27;s28;s28;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-17357.inp" -scrdir="/scratch/" chk=000296143-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 000296143 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 16 16 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 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 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000248 0.000066 0.086223 0.024315 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.051949e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2607.5009754759 324 760 324 101 101 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 360.2350999999997 AuxInfo=1/0/N:28,27,21,22,18,19,23,26,14,9,15,8,20,17,10,11,25,24,16,12,13,7,6,3,1,2,5,4/E:(3,4)(5,6)(15,16)(20,21)(25,26)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,24.1,25.1,26.1/rA:50O1O1O1OONNCCC3C3C3C3CCC3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s6;s8;;s10;s1s6s10;s2s6s11;;s7s14;s3s7s9;s14;s10;s11;s17;s18;s19s21;s17;s4s20;s5s24;s23s25;s4;s5;s8;s8;s9;s9;s14;s14;s15;s15;s7;s18;s19;s20;s21;s22;s23;s26;s27;s27;s27;s28;s28;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.708162 0.000000 3.871687 5.893975 0.000000 4.337049 7.669648 7.399041 0.000000 6.493496 9.071535 8.744155 2.822535 0.000000 2.378777 2.379920 4.114887 5.980436 7.727347 0.000000 3.693175 5.459157 2.324909 6.153089 6.934883 3.857098 0.000000 2.997662 2.947391 3.131977 7.041471 8.730093 1.469800 3.550190 0.000000 3.714428 3.631251 2.442790 7.347104 8.605245 2.519529 2.487107 1.555469 0.000000 2.496975 3.591397 5.784563 4.218410 6.111350 2.331591 4.938548 3.764257 4.572011 0.000000 3.592330 2.493955 6.283323 5.471572 7.048116 2.331106 5.424001 3.751355 4.559670 1.417839 0.000000 1.256332 3.566416 4.370197 4.638908 6.626356 1.427596 3.905366 2.573861 3.437396 1.499554 2.366757 0.000000 3.566011 1.257103 5.392084 6.454480 8.011073 1.428932 4.844001 2.545619 3.399350 2.364904 1.495842 2.365834 0.000000 3.805893 7.330856 3.499404 4.965773 5.793939 5.265839 2.542409 5.251981 4.702420 5.549413 6.540761 4.607763 6.406748 0.000000 4.332592 6.879801 2.824283 6.097496 6.657536 5.104553 1.473218 4.830041 3.867327 5.869059 6.576011 4.857409 6.168832 1.553388 0.000000 3.491718 4.979443 1.270493 6.847895 8.021623 3.340432 1.384256 2.569140 1.533420 4.974986 5.352311 3.699290 4.481155 3.358631 2.486124 0.000000 3.915676 7.377600 4.747100 3.732000 4.270354 5.432138 3.270749 5.806856 5.386409 5.096038 6.158710 4.546448 6.356875 1.524850 2.604877 4.307345 0.000000 3.207865 4.882147 6.791047 3.220807 5.222923 3.708621 5.777116 5.103430 5.832858 1.402866 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6.737216 2.203849 1.105584 3.321264 2.797614 6.948059 8.122273 4.109827 8.008446 8.541058 2.842190 5.112722 5.133756 4.149570 7.523236 6.934396 5.741794 6.610892 4.531228 5.124844 2.594768 3.089926 0.000000 4.885164 7.406106 2.448366 7.016078 7.678312 5.624034 2.075018 5.077776 4.060998 6.663958 7.343548 5.501615 6.778383 2.171710 1.104140 2.570513 3.513874 7.348055 8.576356 4.631686 8.577523 9.126367 4.117287 5.908238 6.285072 5.509975 8.155462 8.359592 4.898505 6.016704 4.474171 4.445765 2.363621 2.542458 1.791631 0.000000 3.809431 5.000280 3.229040 5.881732 6.463420 3.664606 1.020762 3.654764 2.630017 4.513306 4.869467 3.741881 4.401182 3.071550 2.163369 2.087114 3.341403 5.325646 5.944976 4.012333 6.313472 6.586543 3.818719 4.939544 5.267684 4.770902 7.278347 7.146076 4.089468 4.559428 2.329136 3.474173 4.049518 3.332597 2.409554 2.971172 0.000000 3.089408 5.777018 6.762913 2.280014 4.654199 4.260237 5.793770 5.525042 6.193816 2.188138 3.460944 2.954290 4.549559 5.424276 6.249856 6.123757 4.581175 1.094864 3.979265 3.319708 2.193659 3.466501 5.408519 3.084196 4.237132 5.272782 3.452260 6.013864 5.577290 6.289876 6.123424 7.268760 6.289535 5.035670 6.749189 7.119147 5.460368 0.000000 5.768212 3.059243 8.201629 6.993978 8.156423 4.243041 7.203704 5.476075 6.163717 3.454177 2.176351 4.540192 2.930669 8.523507 8.423978 7.180320 8.014879 3.979527 1.094544 7.376363 3.468125 2.202172 8.550740 7.326576 7.905234 8.500424 8.194076 8.986102 6.272650 5.438159 5.569191 6.893616 9.623735 8.232503 8.765695 9.225246 6.494799 5.073621 0.000000 2.486567 6.748312 4.961533 2.591281 4.564884 4.587025 4.133075 5.223222 5.418153 3.826769 5.154522 3.329608 5.558555 2.771050 3.998054 4.637995 2.185884 3.677591 6.152744 1.095319 4.964317 6.053385 3.429758 2.153337 3.435312 3.908350 3.727544 5.860089 4.958801 6.270734 5.633492 6.429479 3.461723 2.390005 4.606113 4.743842 4.222529 2.927295 7.166965 0.000000 5.358482 6.353770 8.913981 3.730701 5.125892 5.720442 7.683118 7.166609 7.848722 3.405426 3.889561 4.786027 5.362331 7.637602 8.286907 8.086059 6.589796 2.175797 3.453649 5.422297 1.095095 2.176354 7.051144 4.699783 5.342055 6.512540 4.414465 6.204249 7.476164 7.705015 7.505571 8.895105 8.534346 7.404125 8.596630 9.250672 7.099810 2.516336 4.367334 5.315041 0.000000 6.363946 5.355355 9.502975 5.954675 6.957411 5.725492 8.263340 7.160373 7.851315 3.895026 3.410096 5.371745 4.785861 8.933639 9.198936 8.517007 8.054500 3.458060 2.180533 7.132163 2.176330 1.095455 8.454757 6.625658 7.109624 8.026966 6.830457 7.778098 7.753787 7.391141 7.305077 8.761487 9.958257 8.710963 9.463705 10.138671 7.530752 4.360914 2.537671 7.029345 2.495276 0.000000 5.912935 8.607349 5.787841 5.329606 4.657609 6.990790 3.972561 7.226525 6.399946 6.809677 7.645869 6.359230 7.762317 2.784974 3.001028 5.281287 2.182981 6.850225 8.474422 3.429521 7.752099 8.511588 1.096992 3.916863 3.437482 2.165437 6.176740 4.931808 7.307738 8.262201 6.246164 7.175662 2.890806 3.847744 2.345256 3.803184 3.917029 6.433404 9.244165 4.349730 8.058620 9.319063 0.000000 6.883927 9.325654 7.834209 4.666756 2.772022 7.947951 5.824943 8.579711 7.978180 7.058641 7.879414 7.124160 8.414532 4.735847 5.215764 7.141263 3.448497 6.667320 8.350077 3.907692 7.197586 8.021234 2.169747 3.446005 2.182189 1.094404 5.190086 2.561888 8.781612 9.580503 7.615219 8.893086 4.969206 5.598630 4.634055 6.157686 5.433681 6.221052 9.141667 5.002694 7.206139 8.611785 2.475395 0.000000 5.790862 9.655091 8.590923 2.131518 3.544501 7.784670 7.595624 8.701062 9.008825 6.160162 7.483740 6.386591 8.414838 5.806823 7.200752 8.281094 4.690635 5.153524 7.960720 3.551494 5.801377 7.195266 5.100936 2.748649 3.451402 4.594894 1.107062 4.833826 8.458228 9.673554 9.074589 10.056258 6.036000 5.742134 7.483161 7.976364 7.512763 4.103581 9.038982 3.673159 5.410555 7.822872 6.112549 5.367500 0.000000 6.462241 9.621718 9.342637 2.134899 2.294688 8.074686 7.961464 9.155761 9.377454 6.192992 7.334637 6.755972 8.439770 6.510356 7.697700 8.803939 5.132601 5.026912 7.537543 4.073343 5.287038 6.594683 5.170212 2.777843 2.897454 4.234762 1.102639 3.484649 9.125658 10.087246 9.227746 10.466080 6.879992 6.631966 7.786171 8.622184 7.651247 4.177337 8.553876 4.491253 4.703193 7.037593 6.187506 4.783423 1.812939 0.000000 5.844750 9.124312 9.190590 2.062459 3.838862 7.532943 8.149507 8.666560 9.179694 5.545336 6.750939 6.148447 7.904045 6.815637 8.063594 8.738135 5.651154 4.294361 6.973516 4.324406 4.603042 6.002355 6.103277 3.342274 4.100953 5.464683 1.101109 5.163655 8.536954 9.522684 9.149369 10.261580 7.273380 6.638631 8.383275 8.921118 7.912549 3.361095 8.030559 4.292435 3.999119 6.490343 7.184454 6.216789 1.805843 1.811425 0.000000 8.448585 10.521062 10.613020 4.700980 2.048233 9.462846 8.650469 10.517485 10.320269 7.760905 8.508294 8.451232 9.555900 7.656797 8.376865 9.813338 6.142552 6.807816 8.448678 5.737352 6.702046 7.570113 5.364457 4.460027 3.331096 3.956836 4.515768 1.100045 10.785344 11.415879 9.845038 11.359444 8.031569 8.207167 8.001472 9.407031 8.074930 6.379634 9.233019 6.610539 6.186513 7.760576 6.029340 3.655727 5.122657 3.527958 5.189880 0.000000 7.748914 9.520984 9.426962 4.763297 2.131906 8.534432 7.310336 9.464984 9.061305 7.156065 7.795717 7.694688 8.645379 6.611384 7.070604 8.553782 5.167091 6.484594 7.863449 5.093100 6.537209 7.250040 4.191618 4.084632 2.761081 2.856957 5.090063 1.107202 9.819972 10.360404 8.513605 10.046571 7.050441 7.292164 6.565041 8.113381 6.676097 6.193186 8.582616 6.081304 6.305536 7.564691 4.702929 2.367766 5.657342 4.354205 5.901165 1.804753 0.000000 8.246165 10.752349 9.876432 4.830592 2.135437 9.449887 7.944150 10.305986 9.928444 8.064452 8.928982 8.448158 9.770159 6.670477 7.401242 9.189844 5.236778 7.292466 9.132392 5.165078 7.515805 8.452429 4.238553 4.135264 2.791884 2.880941 4.737614 1.107536 10.487101 11.286254 9.542739 10.917033 6.853603 7.371326 6.929464 8.351080 7.505018 6.747113 9.959262 6.165923 7.177872 8.832634 4.731766 2.347406 5.012223 3.903922 5.669727 1.804749 1.809555 0.000000 C21H22N2O5 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 0 360.2350999999997 AuxInfo=1/0/N:28,27,21,22,18,19,23,26,14,9,15,8,20,17,10,11,25,24,16,12,13,7,6,3,1,2,5,4/E:(3,4)(5,6)(15,16)(20,21)(25,26)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,24.1,25.1,26.1/rA:50O1O1O1OONNCCC3C3C3C3CCC3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s6;s8;;s10;s1s6s10;s2s6s11;;s7s14;s3s7s9;s14;s10;s11;s17;s18;s19s21;s17;s4s20;s5s24;s23s25;s4;s5;s8;s8;s9;s9;s14;s14;s15;s15;s7;s18;s19;s20;s21;s22;s23;s26;s27;s27;s27;s28;s28;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2083937 0.1405621 0.0965186 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= 22578 NPrTT= 116094 LenC2= 19064 LenP2D= 57941. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 324 RedAO= T EigKep= 4.69D-04 NBF= 324 NBsUse= 324 1.00D-06 EigRej= -1.00D+00 NBFU= 324 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= 309 309 309 309 309 MxSgAt= 50 MxSgA2= 50. 1 Closed 1 0 1 -1296.91729821788 -1296.94758178776 -0.030283569884 -1297.01459443040 -0.067012642635 -1294.72280958572 2.291784844675 -1297.28862411729 -2.565814531567 -1297.18153719454 0.107086922749 -1297.35559839276 -0.174061198222 -1297.42717684180 -0.071578449040 -1297.43429695571 -0.007120113910 -1297.43491536675 -0.000618411043 -1297.43499461792 -0.000079251165 -1297.43500079960 -0.000006181677 -1297.43513261047 -0.000131810876 -1297.43514046342 -0.000007852946 -1297.43513341560 0.000007047819 -1297.43514266257 -0.000009246975 -1297.43514296068 -0.000000298109 -1297.43514296605 -0.000000005371 -1297.43514296716 -0.000000001103 -1297.43514296721 -0.000000000051 -1297.43514296718 0.000000000029 -1297.43514297 21 1.291229921962e+03 -8.243573677572e+03 3.047407637167e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 338002 IEndB= 338002 NGot= 402653184 MDV= 402437123 LenX= 402437123 LenY= 402331706 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 50. Will process 51 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 402652356 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= 720000000 NMat= 153 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 153 NMatS0= 153 NMatT0= 0 NMatD0= 153 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 153 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 150 vectors produced by pass 0 Test12= 2.25D-14 1.00D-09 XBig12= 5.45D+02 1.03D+01. AX will form 150 AO Fock derivatives at one time. 150 vectors produced by pass 1 Test12= 2.25D-14 1.00D-09 XBig12= 2.55D+02 3.74D+00. 150 vectors produced by pass 2 Test12= 2.25D-14 1.00D-09 XBig12= 8.74D-01 5.31D-02. 150 vectors produced by pass 3 Test12= 2.25D-14 1.00D-09 XBig12= 4.77D-04 2.20D-03. 111 vectors produced by pass 4 Test12= 2.25D-14 1.00D-09 XBig12= 6.91D-08 2.11D-05. 11 vectors produced by pass 5 Test12= 2.25D-14 1.00D-09 XBig12= 5.63D-12 2.43D-07. 3 vectors produced by pass 6 Test12= 2.25D-14 1.00D-09 XBig12= 3.20D-15 4.68D-09. InvSVY: IOpt=1 It= 1 EMax= 3.55D-14 Solved reduced A of dimension 725 with 153 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 253.53 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 286.995 -40.138 281.457 -2.418 -15.524 192.127 523.809 -79.287 525.722 -30.438 -68.054 415.177 (Enter /mnt/data/applications/G09/g09/l716.exe) PT12279.600S 2018-04-17T23:44:30.000+02:00 -18.80057 -18.78031 -18.76890 -18.76794 -18.72238 -14.05515 -14.02301 -10.02538 -10.02520 -9.99323 -9.96707 -9.95930 -9.95813 -9.94532 -9.93778 -9.93678 -9.93558 -9.93285 -9.93119 -9.93097 -9.92824 -9.92490 -9.91251 -9.91100 -9.90970 -9.90509 -9.89703 -9.89446 -0.98488 -0.97718 -0.96714 -0.94801 -0.93653 -0.88469 -0.83714 -0.80451 -0.77738 -0.74095 -0.71286 -0.70249 -0.69365 -0.68255 -0.67013 -0.64322 -0.62288 -0.61545 -0.61399 -0.57975 -0.56015 -0.55772 -0.55079 -0.53156 -0.51331 -0.51072 -0.48327 -0.47199 -0.45965 -0.45529 -0.44748 -0.43889 -0.43201 -0.42943 -0.42221 -0.41930 -0.40983 -0.40787 -0.40413 -0.39719 -0.39594 -0.39084 -0.38580 -0.38115 -0.37928 -0.37711 -0.37343 -0.36074 -0.35538 -0.34958 -0.34150 -0.33877 -0.33691 -0.33428 -0.32809 -0.32685 -0.32331 -0.31688 -0.30393 -0.30174 -0.29713 -0.28158 -0.27164 -0.25400 -0.24916 -0.24282 -0.23843 -0.23625 -0.22283 -0.21418 -0.20881 -0.19422 -0.18652 -0.11959 -0.07219 -0.03695 -0.02731 -0.01837 -0.01627 0.01626 0.02391 0.05187 0.05371 0.08081 0.08921 0.08933 0.09504 0.09708 0.10267 0.10620 0.10798 0.11221 0.11449 0.12089 0.12268 0.12484 0.13015 0.13542 0.13986 0.14534 0.15560 0.15776 0.15980 0.16015 0.16350 0.16880 0.17073 0.17410 0.17904 0.18394 0.18671 0.19069 0.19336 0.19774 0.20348 0.20920 0.21024 0.21503 0.21948 0.22556 0.22622 0.23741 0.24204 0.25273 0.25522 0.25803 0.26116 0.26402 0.26573 0.27074 0.27827 0.28130 0.28717 0.29350 0.29882 0.30215 0.30679 0.30877 0.31175 0.31845 0.32199 0.32443 0.33191 0.33527 0.33923 0.34677 0.35306 0.35568 0.35816 0.36316 0.36377 0.36895 0.37274 0.38020 0.38261 0.38943 0.39284 0.40047 0.40447 0.40716 0.40863 0.41482 0.41623 0.42445 0.42770 0.43337 0.44022 0.44784 0.45116 0.45868 0.46401 0.47861 0.48542 0.48840 0.49567 0.50841 0.51190 0.51349 0.52368 0.52729 0.53751 0.54466 0.55396 0.56570 0.58109 0.58274 0.59330 0.60420 0.61360 0.62495 0.63335 0.64588 0.65292 0.65984 0.67079 0.68774 0.69488 0.70518 0.72624 0.72909 0.74141 0.74776 0.76043 0.77031 0.77899 0.78159 0.79557 0.80385 0.81238 0.81931 0.84022 0.84608 0.85195 0.86055 0.86668 0.87916 0.89278 0.90296 0.90906 0.91600 0.92184 0.93301 0.94531 0.95499 0.96313 0.97340 0.99047 0.99612 0.99960 1.02351 1.02891 1.03552 1.04415 1.04718 1.06470 1.07478 1.07775 1.08583 1.09584 1.11067 1.11357 1.12921 1.13649 1.14444 1.15424 1.15774 1.17254 1.17582 1.18036 1.20080 1.20969 1.21637 1.24525 1.27934 1.28830 1.33084 1.37181 1.38790 1.40587 1.44510 1.48044 1.49211 1.51863 1.68551 1.72441 1.77820 1.78847 1.80455 22.24885 22.29171 22.42303 22.47730 22.50634 22.52612 22.53478 22.54965 22.56466 22.57186 22.57475 22.58847 22.60675 22.64406 22.65749 22.67751 22.68028 22.68452 22.72244 22.78030 22.80013 31.48964 31.50096 41.53710 41.55454 41.56899 41.57939 41.58146 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 O O O O O N N C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H -0.213140 -0.203841 -0.270210 -0.333836 -0.279691 -0.226920 -0.358813 -0.368757 -0.502394 0.163659 0.187083 0.119430 0.072843 -0.545933 -0.389462 0.250411 0.543188 -0.325342 -0.362535 -0.569177 -0.229905 -0.217386 -0.432885 0.245411 0.214022 -0.340920 -0.524027 -0.536075 0.272564 0.242936 0.225378 0.244925 0.212082 0.269557 0.213448 0.250018 0.304469 0.314494 0.267563 0.293542 0.240734 0.235813 0.224530 0.237045 0.216869 0.256445 0.223652 0.243183 0.225203 0.220754 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 O O O O O N N C C C C C C C C C C C C C C C C C C C C C -0.213140 -0.203841 -0.270210 -0.333836 -0.279691 -0.226920 -0.054345 0.146743 -0.032091 0.163659 0.187083 0.119430 0.072843 -0.064294 0.074004 0.250411 0.543188 -0.010848 -0.094972 -0.275635 0.010829 0.018427 -0.208355 0.245411 0.214022 -0.103875 0.172938 0.153065 0.00000 -2.55469144e+00 9.90183238e-01 -1.44650987e+00 2.86994806e+02 -4.01377319e+01 2.81457324e+02 -2.41832102e+00 -1.55244188e+01 1.92126894e+02 -16.2282 -7.8437 -5.8279 -0.0010 -0.0005 0.0004 6.5758 14.3632 25.2520 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -7.6895 13.1317 24.8784 36.1246 47.0039 57.8315 70.8479 74.7725 80.6209 84.1279 113.0760 133.7125 137.0806 144.3368 155.8479 173.4956 190.6013 205.7560 210.6269 238.1344 241.1375 256.5306 277.8938 305.7946 311.2018 326.4131 330.6692 359.3982 386.3392 407.0269 417.2428 444.5474 454.1894 454.7442 486.1084 502.0568 509.9709 523.8379 533.3362 578.1485 587.7646 593.4712 623.9709 659.1448 675.1179 681.8445 691.1675 708.1635 714.7821 716.1935 733.9671 785.0381 791.4242 797.1851 805.0153 839.4096 855.2739 871.6900 888.5282 912.3311 913.4465 928.7982 948.4782 964.9306 973.1280 981.0801 986.9368 1001.2990 1007.4015 1009.3887 1024.8696 1043.1532 1074.1772 1083.6421 1097.5921 1107.2552 1111.6040 1112.4090 1143.5981 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