Gaussian 09 GINC-KIMIK2031 CBGUSER 000181165 EM64L-G09RevD.01 19-Sep-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 298.1855999999998 0 1 AuxInfo=1/0/N:14,23,21,22,19,20,11,12,17,18,13,9,10,7,8,15,16,6,5,3,4,2,1/E:(3,4)(5,6)(7,8)(12,13)(14,15)/CRV:2.3,3.3,4.3,5.3,6.3,10.3,16.3,20.1/rA:44OOO1OONCCCCCCCCC3CCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s1;s1s7;s6s7;s6s8;s9;s10;s2s11s12;s6;s2s3;s4s15;s5s16;s16;s18;s18;s19;s20;s21s22;s7;s8;s9;s10;s11;s11;s12;s12;s13;s14;s14;s14;s17;s17;s4;s19;s20;s5;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-16401.inp" -scrdir="/scratch/" chk=000181165.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000181165 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 16 16 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 (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 1 1 2 2 3 4 4 5 5 6 6 6 7 7 7 8 8 9 9 10 10 11 11 11 12 12 12 13 14 14 14 15 16 16 17 17 18 18 19 19 20 20 21 21 22 22 23 7 8 13 15 15 16 38 17 41 9 10 14 8 9 24 10 25 11 26 12 27 13 28 29 13 30 31 32 33 34 35 16 17 18 36 37 19 20 21 39 22 40 23 42 23 43 44 1.4644 1.4639 1.4746 1.3803 1.2007 1.421 1.0012 1.4309 0.983 1.5117 1.5108 1.4881 1.5144 1.5478 1.0798 1.5479 1.0792 1.5427 1.1079 1.5447 1.1078 1.5386 1.1119 1.106 1.5383 1.103 1.1128 1.1115 1.1014 1.1016 1.1045 1.5516 1.5511 1.5145 1.1031 1.1088 1.4004 1.4032 1.3983 1.0942 1.3959 1.0932 1.3978 1.0891 1.3999 1.089 1.089 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 13 16 17 9 9 10 1 1 8 8 9 1 1 7 7 10 6 6 6 7 7 11 6 6 6 8 8 12 9 9 9 13 13 28 10 10 10 13 13 30 2 2 2 11 11 12 6 6 6 33 33 34 2 2 3 4 4 4 15 15 17 5 5 5 16 16 36 16 16 19 18 18 21 18 18 22 19 19 23 20 20 23 21 21 22 2 4 5 6 6 6 7 7 7 7 7 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 15 38 41 10 14 14 9 24 9 24 24 10 25 10 25 25 7 11 26 11 26 26 8 12 27 12 27 27 13 28 29 28 29 29 13 30 31 30 31 31 11 12 32 12 32 32 33 34 35 34 35 35 3 16 16 15 17 18 17 18 18 16 36 37 36 37 37 19 20 20 21 39 39 22 40 40 23 42 42 23 43 43 22 44 44 118.4181 109.7603 110.4037 102.269 113.5623 113.5391 113.0631 115.6799 105.7231 127.1312 120.9329 112.9918 115.5888 105.7262 127.1773 120.9772 106.1016 104.9816 112.0785 108.2378 112.9434 112.0039 106.1342 105.0284 112.0812 108.2802 112.9384 111.8961 111.4937 108.8138 111.079 109.0706 110.1595 106.0482 111.3042 110.9177 108.7856 110.6005 108.7827 106.2828 107.3522 102.5305 107.4194 115.4016 111.2994 112.0465 108.8524 108.7812 114.5617 107.3367 108.5613 108.5133 121.9277 108.3636 129.7012 106.7276 109.0224 107.9408 111.2538 109.6876 112.0103 107.7924 111.5686 103.624 112.4635 110.591 110.4238 120.0064 119.7822 120.2081 119.7487 119.5687 120.6818 119.74 120.0899 120.1662 120.1396 119.7511 120.1093 120.1425 119.8504 120.0069 120.0189 120.0316 119.9493 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 15 15 15 13 13 38 38 38 41 41 41 10 10 10 14 14 14 9 9 9 14 14 14 9 9 9 10 10 10 9 9 24 24 1 1 1 8 8 8 24 24 24 1 1 1 7 7 7 25 25 25 6 6 6 7 7 7 26 26 26 6 6 6 8 8 8 27 27 27 9 9 9 28 28 28 29 29 29 10 10 10 30 30 30 31 31 31 2 2 2 3 3 3 4 4 4 15 15 15 18 18 18 4 4 15 15 17 17 16 16 20 20 16 16 19 19 18 18 39 39 18 18 40 40 19 19 42 42 20 20 43 43 2 2 2 2 2 4 4 4 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 18 18 18 18 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 13 13 13 15 15 16 16 16 17 17 17 9 9 9 9 9 9 10 10 10 10 10 10 14 14 14 14 14 14 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 23 23 23 23 11 12 32 3 16 15 17 18 16 36 37 7 11 26 7 11 26 8 12 27 8 12 27 33 34 35 33 34 35 10 25 10 25 6 11 26 6 11 26 6 11 26 6 12 27 6 12 27 6 12 27 13 28 29 13 28 29 13 28 29 13 30 31 13 30 31 13 30 31 2 12 32 2 12 32 2 12 32 2 11 32 2 11 32 2 11 32 4 17 18 4 17 18 5 36 37 5 36 37 5 36 37 19 20 19 20 19 20 21 39 21 39 22 40 22 40 23 42 23 42 23 43 23 43 22 44 22 44 21 44 21 44 79.2514 -158.7548 -40.543 6.2972 -174.6065 84.7881 -35.4768 -157.368 83.4941 -40.4483 -159.2583 -36.1091 78.3756 -159.8153 86.6239 -158.8914 -37.0823 36.061 -78.5058 159.7848 -86.6876 158.7455 37.0362 -179.8544 63.4853 -58.127 -63.5684 179.7712 58.159 -0.0822 152.1272 -152.085 0.1244 -39.6929 -151.9284 83.4704 22.6393 -89.5962 145.8026 176.7706 64.5351 -60.0661 39.8411 152.1645 -83.3452 -22.5184 89.8051 -145.7046 -176.8422 -64.5187 59.9716 -57.5686 62.7716 179.151 55.4149 175.7551 -67.8655 -179.4264 -59.0862 57.2932 57.7108 -178.6916 -62.1364 -55.3502 68.2474 -175.1974 179.5409 -56.8615 59.6936 152.2295 38.6506 -90.4832 32.0403 -81.5385 149.3276 -83.9683 162.4529 33.319 -154.9924 -38.6482 90.1183 81.2297 -162.4262 -33.6596 -35.1434 81.2007 -150.0328 -163.567 -44.746 79.7439 15.4361 134.2571 -101.253 44.5104 167.9096 -68.1229 -72.9261 50.4732 174.4406 163.904 -72.6967 51.2707 5.9317 -174.7291 121.8549 -58.8059 -114.0955 65.2437 178.9357 -1.3907 -0.4007 179.2729 -178.8093 1.9009 0.5285 -178.7612 0.0071 179.9026 -179.6628 0.2326 -0.2629 179.8964 179.0263 -0.8144 0.2576 -179.914 -179.6375 0.1909 -0.1288 -179.9574 179.7117 -0.1169 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 264 264 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 44 44 44 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= 16290 NPrTT= 83167 LenC2= 14186 LenP2D= 44796. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 272 RedAO= T EigKep= 8.90D-04 NBF= 272 NBsUse= 272 1.00D-06 EigRej= -1.00D+00 NBFU= 272 Using GEDIIS/GDIIS optimizer. local minimum Step number 15 out of a maximum of 264 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00107 0.00352 0.00392 0.00522 0.00565 0.00697 0.00801 0.00921 0.01209 0.01280 0.01480 0.01561 0.01707 0.01913 0.02069 0.02092 0.02095 0.02101 0.02108 0.02113 0.02118 0.02122 0.02321 0.02685 0.03760 0.03771 0.04037 0.04271 0.04393 0.04541 0.04744 0.04838 0.05185 0.05377 0.05436 0.05474 0.05933 0.06280 0.06794 0.06989 0.07106 0.07567 0.07710 0.07770 0.07954 0.08138 0.08607 0.08922 0.09412 0.11454 0.11962 0.12200 0.12875 0.13632 0.13870 0.14907 0.15523 0.15937 0.15980 0.15987 0.16001 0.16003 0.16007 0.16023 0.16044 0.16226 0.16578 0.17122 0.18023 0.18366 0.19335 0.21058 0.21941 0.22008 0.22185 0.23076 0.23785 0.24151 0.25033 0.25620 0.26479 0.26530 0.26716 0.27113 0.27474 0.27753 0.28131 0.28235 0.29375 0.29644 0.31455 0.32025 0.32326 0.32431 0.32495 0.32730 0.32798 0.32834 0.32895 0.33178 0.33284 0.33393 0.33463 0.33527 0.33588 0.34404 0.34588 0.34843 0.34921 0.34931 0.34980 0.36032 0.36114 0.37286 0.41079 0.41312 0.41848 0.42084 0.45501 0.45706 0.45985 0.46879 0.47270 0.49065 0.51059 0.97709 RFO step: Lambda=-6.61225244D-09. 1 2 0.00045458 0.00000007 0.00000004 0.00000001 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 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 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 2.86296 2.86121 2.84947 2.66283 2.35142 2.75551 1.88071 2.78281 1.87526 2.82400 2.82041 2.80053 2.83288 2.92489 2.06971 2.92440 2.07038 2.94230 2.08309 2.94496 2.08301 2.93017 2.08603 2.08818 2.92247 2.09270 2.08526 2.08952 2.08907 2.08864 2.09431 2.94801 2.93547 2.89872 2.08438 2.08157 2.67314 2.68134 2.67024 2.06479 2.66840 2.07213 2.67184 2.07073 2.67260 2.07080 2.07079 2.02994 1.86217 1.87807 1.79647 2.05169 2.04839 1.98749 2.01663 1.84488 2.16366 2.13085 1.98695 2.01494 1.84458 2.16319 2.13233 1.82988 1.86478 1.93552 1.89240 1.98924 1.94459 1.83113 1.86274 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0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00009 0.00010 0.00010 -0.00008 -0.00011 0.00028 0.00029 0.00028 -0.00012 -0.00013 -0.00009 -0.00002 -0.00003 -0.00004 0.00004 0.00003 0.00001 0.00005 0.00004 0.00005 0.00000 0.00000 0.00001 0.00007 0.00008 0.00006 0.00012 0.00013 0.00012 0.00003 -0.00001 0.00004 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00005 -0.00003 -0.00004 -0.00004 -0.00003 -0.00003 -0.00001 0.00001 0.00001 -0.00002 0.00001 -0.00003 -0.00005 -0.00001 -0.00005 -0.00002 0.00002 -0.00002 -0.00001 -0.00002 -0.00003 0.00000 -0.00001 -0.00002 -0.00002 -0.00003 -0.00004 0.00009 0.00005 0.00007 0.00008 0.00004 0.00007 0.00006 0.00002 0.00005 -0.00007 -0.00003 -0.00006 -0.00003 0.00000 -0.00003 -0.00005 -0.00001 -0.00004 0.00016 0.00012 0.00012 0.00012 0.00009 0.00009 -0.00008 -0.00006 -0.00007 -0.00004 -0.00001 -0.00003 -0.00004 -0.00002 -0.00003 0.00020 0.00012 0.00018 0.00010 0.00019 0.00012 -0.00007 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-0.00012 -0.00009 -0.00012 0.00019 0.00014 0.00012 0.00022 0.00017 0.00015 -0.00009 -0.00011 -0.00009 -0.00005 -0.00007 -0.00004 -0.00008 -0.00010 -0.00007 0.00041 0.00030 0.00043 0.00032 0.00044 0.00033 -0.00011 -0.00015 0.00000 -0.00004 0.00010 0.00009 -0.00001 -0.00002 0.00000 0.00002 0.00004 0.00005 0.00002 0.00003 0.00003 0.00004 0.00001 0.00000 -0.00001 -0.00002 -0.00002 -0.00001 -0.00003 -0.00002 2.86295 2.86119 2.84945 2.66278 2.35142 2.75548 1.88071 2.78284 1.87526 2.82399 2.82041 2.80049 2.83291 2.92489 2.06971 2.92440 2.07038 2.94229 2.08309 2.94496 2.08301 2.93013 2.08604 2.08819 2.92243 2.09271 2.08526 2.08953 2.08908 2.08865 2.09432 2.94807 2.93546 2.89874 2.08438 2.08156 2.67312 2.68136 2.67025 2.06479 2.66840 2.07214 2.67184 2.07073 2.67261 2.07080 2.07080 2.02991 1.86217 1.87803 1.79648 2.05172 2.04845 1.98744 2.01663 1.84489 2.16363 2.13090 1.98691 2.01495 1.84457 2.16315 2.13237 1.82984 1.86478 1.93556 1.89241 1.98924 1.94457 1.83110 1.86274 1.93594 1.89234 1.99010 1.94408 1.91968 1.87704 1.94977 1.90980 1.91066 1.89619 1.92159 1.94376 1.87834 1.91546 1.91130 1.89263 1.90897 1.84842 1.85541 1.99923 1.90858 1.93684 1.89447 1.89417 1.99394 1.87224 1.90272 1.90259 2.15131 1.93207 2.19980 1.89200 1.88612 1.89687 1.94495 1.90044 1.94221 1.91037 1.94598 1.84197 1.95565 1.88291 1.92253 2.09635 2.09781 2.08897 2.09369 2.07106 2.11844 2.09670 2.09871 2.08772 2.10159 2.08753 2.09406 2.09742 2.09029 2.09547 2.08794 2.09838 2.09686 1.37356 -2.74668 -0.68529 0.07806 -3.06259 1.31610 -0.79418 -2.90400 1.39996 -0.77375 -2.86102 -0.67145 1.33488 -2.82600 1.60930 -2.66754 -0.54524 0.67160 -1.33434 2.82820 -1.61113 2.66611 0.54547 3.06906 1.03965 -1.08704 -1.05579 -3.08520 1.07130 -0.00033 2.59736 -2.59636 0.00133 -0.70279 -2.68977 1.41688 0.41431 -1.57267 2.53398 3.02307 1.03609 -1.14045 0.70367 2.68888 -1.41785 -0.41445 1.57077 -2.53596 -3.02410 -1.03888 1.13758 -1.02694 1.05155 3.13077 0.93688 3.01536 -1.18860 3.13965 -1.06505 1.01417 1.03019 -3.12416 -1.05196 -0.93405 1.19478 -3.01620 -3.13753 -1.00869 1.06351 2.81183 0.74035 -1.44608 0.75351 -1.31796 2.77879 -1.32276 2.88895 0.70252 -2.84711 -0.74181 1.42971 1.29054 -2.88734 -0.71582 -0.78517 1.32013 -2.79154 -2.57749 -0.50401 1.64489 0.56508 2.63856 -1.49573 1.04547 -3.06965 -0.95051 -1.03152 1.13654 -3.02750 3.12680 -0.98832 1.13083 -0.01388 3.11723 2.04387 -1.10821 -2.08879 1.04232 3.12021 -0.02079 -0.01095 3.13123 -3.11954 0.03332 0.01161 -3.11872 0.00334 -3.14044 -3.13886 0.00055 -0.00463 3.13799 3.12577 -0.01479 0.00367 -3.14146 -3.13573 0.00232 -0.00302 -3.14107 3.13754 -0.00051 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000018 0.000003 0.001901 0.000455 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.264167e-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 1 1 2 2 3 4 4 5 5 6 6 6 7 7 7 8 8 9 9 10 10 11 11 11 12 12 12 13 14 14 14 15 16 16 17 17 18 18 19 19 20 20 21 21 22 22 23 7 8 13 15 15 16 38 17 41 9 10 14 8 9 24 10 25 11 26 12 27 13 28 29 13 30 31 32 33 34 35 16 17 18 36 37 19 20 21 39 22 40 23 42 23 43 44 1.515 1.5141 1.5079 1.4091 1.2443 1.4582 0.9952 1.4726 0.9923 1.4944 1.4925 1.482 1.4991 1.5478 1.0952 1.5475 1.0956 1.557 1.1023 1.5584 1.1023 1.5506 1.1039 1.105 1.5465 1.1074 1.1035 1.1057 1.1055 1.1053 1.1083 1.56 1.5534 1.5339 1.103 1.1015 1.4146 1.4189 1.413 1.0926 1.4121 1.0965 1.4139 1.0958 1.4143 1.0958 1.0958 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 13 16 17 9 9 10 1 1 8 8 9 1 1 7 7 10 6 6 6 7 7 11 6 6 6 8 8 12 9 9 9 13 13 28 10 10 10 13 13 30 2 2 2 11 11 12 6 6 6 33 33 34 2 2 3 4 4 4 15 15 17 5 5 5 16 16 36 16 16 19 18 18 21 18 18 22 19 19 23 20 20 23 21 21 22 2 4 5 6 6 6 7 7 7 7 7 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 15 38 41 10 14 14 9 24 9 24 24 10 25 10 25 25 7 11 26 11 26 26 8 12 27 12 27 27 13 28 29 28 29 29 13 30 31 30 31 31 11 12 32 12 32 32 33 34 35 34 35 35 3 16 16 15 17 18 17 18 18 16 36 37 36 37 37 19 20 20 21 39 39 22 40 40 23 42 42 23 43 43 22 44 44 116.3072 106.6945 107.6057 102.9301 117.5534 117.364 113.8748 115.5444 105.7036 123.9688 122.0888 113.8439 115.4475 105.6866 123.9415 122.1736 104.8441 106.8443 110.8969 108.4263 113.9749 111.4169 104.9159 106.7271 110.9194 108.4209 114.025 111.389 109.9888 107.5491 111.7158 109.4216 109.4703 108.6438 110.0988 111.3722 107.6226 109.7454 109.5074 108.4397 109.3746 105.905 106.308 114.5494 109.354 110.9724 108.5457 108.5285 114.2437 107.2712 109.0182 109.0096 123.26 110.6976 126.0424 108.4054 108.0685 108.6796 111.4365 108.885 111.2832 109.4575 111.4955 105.5375 112.0518 107.8804 110.1523 120.109 120.1989 119.6894 119.9596 118.6631 121.3772 120.1314 120.2484 119.617 120.4121 119.6059 119.9819 120.174 119.7643 120.0617 119.63 120.2296 120.1401 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 15 15 15 13 13 38 38 38 41 41 41 10 10 10 14 14 14 9 9 9 14 14 14 9 9 9 10 10 10 9 9 24 24 1 1 1 8 8 8 24 24 24 1 1 1 7 7 7 25 25 25 6 6 6 7 7 7 26 26 26 6 6 6 8 8 8 27 27 27 9 9 9 28 28 28 29 29 29 10 10 10 30 30 30 31 31 31 2 2 2 3 3 3 4 4 4 15 15 15 18 18 18 4 4 15 15 17 17 16 16 20 20 16 16 19 19 18 18 39 39 18 18 40 40 19 19 42 42 20 20 43 2 2 2 2 2 4 4 4 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 18 18 18 18 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 13 13 13 15 15 16 16 16 17 17 17 9 9 9 9 9 9 10 10 10 10 10 10 14 14 14 14 14 14 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 23 23 23 11 12 32 3 16 15 17 18 16 36 37 7 11 26 7 11 26 8 12 27 8 12 27 33 34 35 33 34 35 10 25 10 25 6 11 26 6 11 26 6 11 26 6 12 27 6 12 27 6 12 27 13 28 29 13 28 29 13 28 29 13 30 31 13 30 31 13 30 31 2 12 32 2 12 32 2 12 32 2 11 32 2 11 32 2 11 32 4 17 18 4 17 18 5 36 37 5 36 37 5 36 37 19 20 19 20 19 20 21 39 21 39 22 40 22 40 23 42 23 42 23 43 23 43 22 44 22 44 21 44 21 78.6805 -157.3912 -39.2831 4.4835 -175.4643 75.3941 -45.5173 -166.4034 80.2015 -44.3455 -163.9367 -38.4686 76.4859 -161.9147 92.2027 -152.8428 -31.2434 38.4756 -76.4548 162.0409 -92.3101 152.7595 31.2553 175.8385 59.5614 -62.2881 -60.5042 -176.7813 61.3692 -0.0209 148.8155 -148.7588 0.0776 -40.2681 -154.1139 81.1787 23.7378 -90.108 145.1846 173.2071 59.3613 -65.3461 40.3212 154.0654 -81.2321 -23.7432 90.0011 -145.2964 -173.266 -59.5218 65.1807 -58.8375 60.2494 179.3832 53.6828 172.7696 -68.0966 179.8924 -61.0207 58.1131 59.0239 -179.0036 -60.2726 -53.5196 68.453 -172.816 -179.7701 -57.7975 60.9335 161.0991 42.4143 -82.8604 43.1646 -75.5201 159.2052 -75.7942 165.521 40.2463 -163.1214 -42.4984 81.9228 73.9465 -165.4305 -41.0093 -44.9804 75.6427 -159.9362 -147.6898 -28.8855 94.2384 32.3643 151.1685 -85.7075 59.9062 -175.8716 -54.4549 -59.0991 65.1231 -173.4602 179.157 -56.6208 64.7959 -0.8184 178.5872 117.0803 -63.514 -119.7041 59.7016 178.7815 -1.183 -0.6272 179.4083 -178.7422 1.9037 0.666 -178.6881 0.191 -179.9347 -179.8455 0.0287 -0.2664 179.7921 179.0917 -0.8497 0.2102 -179.9924 -179.6635 0.1338 -0.1719 -179.9695 179.7693 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 298.1855999999998 AuxInfo=1/0/N:14,23,21,22,19,20,11,12,17,18,13,9,10,7,8,15,16,6,5,3,4,2,1/E:(3,4)(5,6)(7,8)(12,13)(14,15)/CRV:2.3,3.3,4.3,5.3,6.3,10.3,16.3,20.1/rA:44OOO1OONCCCCCCCCC3CCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s1;s1s7;s6s7;s6s8;s9;s10;s2s11s12;s6;s2s3;s4s15;s5s16;s16;s18;s18;s19;s20;s21s22;s7;s8;s9;s10;s11;s11;s12;s12;s13;s14;s14;s14;s17;s17;s4;s19;s20;s5;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.474006 0.000000 6.268903 2.258256 0.000000 8.766567 3.567295 2.778697 0.000000 8.485558 3.396787 3.808567 2.657100 0.000000 2.714472 3.907071 5.417686 7.374177 7.104900 0.000000 1.464379 4.367956 4.910903 7.475540 7.484103 2.445135 0.000000 1.463912 4.342169 5.292662 7.671152 7.142674 2.445091 1.514446 0.000000 2.513123 3.753289 4.649463 6.929198 7.113458 1.511708 1.547770 2.441216 0.000000 2.511831 3.708415 5.262214 7.255782 6.547318 1.510844 2.441386 1.547918 2.353423 0.000000 3.772011 2.428009 3.216579 5.398853 5.795858 2.423011 2.504021 3.193783 1.542716 2.914407 0.000000 3.774320 2.350605 4.130498 5.852924 5.003574 2.424699 3.198406 2.506443 2.917904 1.544731 2.600843 0.000000 4.023916 1.474635 2.734135 4.824950 4.631795 2.859362 2.921271 2.919383 2.546895 2.545463 1.538608 1.538332 0.000000 2.859915 5.377852 6.868123 8.822649 8.532461 1.488081 3.203647 3.203983 2.509609 2.508551 3.761787 3.762872 4.338804 0.000000 6.388210 1.380278 1.200687 2.386553 3.049077 5.072689 5.120507 5.316295 4.604803 4.939510 3.110560 3.633795 2.452962 6.543341 0.000000 7.778940 2.379488 2.495815 1.420955 2.410343 6.137960 6.558563 6.681093 5.863727 6.076755 4.366386 4.676226 3.776592 7.564252 1.551576 0.000000 8.147104 2.758927 3.620242 2.421097 1.430912 6.399225 7.109604 6.906436 6.461742 6.111623 5.108597 4.606639 4.189844 7.789097 2.560866 1.551080 0.000000 8.141572 3.052462 3.376816 2.374580 3.746564 6.188361 6.910920 7.221944 5.923981 6.476466 4.472321 5.249743 4.349776 7.492996 2.506870 1.514502 2.541719 0.000000 9.325029 4.379487 4.203236 2.659484 4.622333 7.420243 8.032462 8.478319 7.030785 7.803543 5.578982 6.616343 5.616256 8.678716 3.601239 2.525096 3.575032 1.400390 0.000000 7.553351 2.979912 4.002343 3.688856 4.505882 5.307243 6.442250 6.742139 5.245400 5.802847 3.979940 4.757499 4.082776 6.483834 3.041402 2.524636 3.143874 1.403191 2.430515 0.000000 9.921287 5.346768 5.343926 4.056208 5.908558 7.854710 8.663647 9.215604 7.497570 8.459947 6.172549 7.419623 6.474002 8.966314 4.755006 3.809103 4.740565 2.420636 1.398269 2.800225 0.000000 8.284014 4.278847 5.187299 4.790909 5.815572 5.906567 7.219202 7.653663 5.862663 6.665174 4.781837 5.827569 5.203664 6.871917 4.346612 3.807006 4.422827 2.420926 2.800280 1.395924 2.423165 0.000000 9.451359 5.307745 5.761530 4.938526 6.413678 7.187318 8.301219 8.850284 6.980740 7.961214 5.831567 7.083578 6.301716 8.148808 5.058263 4.309375 5.085500 2.795002 2.423182 2.423032 1.397817 1.399946 0.000000 2.163523 4.771791 4.807062 7.517946 7.762511 3.466199 1.079807 2.331054 2.297776 3.451733 2.919464 3.984741 3.386481 4.199644 5.263383 6.771465 7.480060 7.174859 8.191156 6.870576 8.859483 7.659614 8.621597 0.000000 2.161604 4.729199 5.511446 7.877877 7.140616 3.465702 2.331013 1.079233 3.451330 2.297926 3.980306 2.921843 3.384747 4.199011 5.614640 6.992409 7.118579 7.725212 8.989903 7.387653 9.842644 8.408775 9.585083 2.818427 0.000000 3.010475 4.581461 5.288742 7.519499 7.974856 2.184424 2.227082 3.367285 1.107885 3.337307 2.210908 3.981702 3.521894 2.654372 5.300970 6.488983 7.221164 6.334715 7.308579 5.580158 7.598935 5.962420 6.990206 2.716694 4.387286 0.000000 3.008034 4.515819 6.232019 8.052026 7.054273 2.183631 3.366895 2.227088 3.337325 1.107803 3.978494 2.211280 3.520086 2.652837 5.815324 6.830959 6.653775 7.238290 8.598449 6.493421 9.232049 7.317632 8.665202 4.387294 2.716466 4.211039 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2.974685 2.987088 2.182504 2.199638 1.105728 4.994044 2.571806 4.078638 4.603207 4.957477 6.058209 5.106906 7.093136 6.302755 7.205259 2.866262 2.881956 3.940965 3.956737 3.069181 2.395283 2.427746 3.083001 0.000000 3.748817 5.890797 7.532133 9.494895 8.254702 2.111995 4.164829 3.831053 3.463907 2.799252 4.505342 3.956380 4.850960 1.105491 7.148077 8.213614 8.114713 8.469598 9.768796 7.631306 10.277462 8.278142 9.606741 5.241463 4.757049 3.700310 2.503891 4.445372 5.492034 4.737421 3.810959 5.552682 0.000000 3.737724 5.910698 7.201801 9.352187 8.637038 2.111603 3.823152 4.157518 2.796380 3.460549 3.957903 4.505144 4.852354 1.105261 6.967149 8.072477 8.268246 8.075437 9.243158 7.162144 9.581076 7.599265 8.834932 4.748494 5.234383 2.499402 3.698336 3.815350 4.741204 5.490286 4.449841 5.546337 1.780235 0.000000 2.405906 6.232816 7.383475 9.739992 8.847375 2.184791 3.154035 3.147885 2.905063 2.893946 4.358006 4.350092 4.910518 1.108263 7.299449 8.586595 8.767115 8.874856 10.078805 8.178988 10.610113 8.830556 10.044598 4.117032 4.108464 2.958960 2.941872 4.636499 5.121576 5.108531 4.629108 5.328565 1.802457 1.802173 0.000000 7.896361 2.535728 4.129072 3.413065 2.139052 5.968935 6.811164 6.634647 6.056088 5.742990 4.730578 4.269982 3.948503 7.261487 2.888662 2.217249 1.103007 2.802186 4.072552 2.827982 5.036615 4.099380 5.052923 7.201641 6.897158 6.771222 6.263330 4.344162 5.116932 4.400188 3.766879 4.587636 7.322535 7.520479 8.134128 0.000000 9.348143 3.801623 4.568784 2.612384 2.061774 7.640337 8.174226 8.043965 7.555800 7.335143 6.120003 5.810319 5.298360 8.987188 3.506043 2.162649 1.101519 2.803619 3.569322 3.475141 4.660432 4.589456 5.091501 8.393419 8.162908 8.257634 7.892390 5.832106 6.265742 5.762261 5.462413 5.679639 9.097614 9.241982 9.816653 1.807521 0.000000 8.737423 3.715876 3.122093 0.995230 2.332382 7.759681 7.472112 7.451536 7.295934 7.263523 5.865927 5.818895 4.924763 9.232579 2.718557 1.987576 2.463964 3.272601 3.690161 4.502544 5.099017 5.713780 5.963845 7.368150 7.331265 8.052869 7.998520 6.030278 5.675683 5.601636 5.978153 4.764301 9.574648 9.597441 9.833717 3.521403 2.675508 0.000000 9.951586 4.975804 4.042816 2.280951 4.834385 8.634986 8.492447 8.962785 7.918187 8.689114 6.376794 7.410248 6.188932 9.996558 3.800750 2.733172 3.862628 2.162773 1.092638 3.432085 2.190497 3.920877 3.450981 8.311921 9.166180 8.299829 9.576768 6.198076 5.890711 7.642536 7.383278 6.289373 10.476837 10.006651 10.706512 4.542562 3.701371 3.226936 0.000000 7.356970 2.702686 3.965259 4.172716 4.218638 5.197848 6.139295 6.435757 5.018501 5.567708 3.663295 4.458600 3.738376 6.368900 2.978673 2.769100 2.983468 2.187050 3.445853 1.096525 3.919463 2.174087 3.440279 6.506276 7.008552 5.398058 6.285014 2.898004 3.908440 5.101952 3.962530 4.573640 6.634811 6.301649 7.300344 2.370980 3.569448 4.735253 4.338198 0.000000 7.181579 2.428521 3.688764 3.402795 0.992343 5.928026 6.223764 5.732340 5.991376 5.171435 4.838452 3.630973 3.485610 7.316853 2.760964 2.795236 2.009302 4.165916 5.317081 4.633207 6.570963 6.032534 6.878434 6.514767 5.637753 6.941246 5.640609 4.961902 5.212289 3.203722 3.614395 3.659332 7.404858 7.866031 7.964941 2.301848 2.868103 2.916221 5.402477 4.172812 0.000000 11.207499 6.605366 5.902847 4.733601 6.959377 9.637073 9.736580 10.432449 8.886692 10.042677 7.440018 8.928711 7.700555 10.818891 5.658770 4.728351 5.705598 3.438711 2.174234 3.918819 1.095783 3.438752 2.179045 9.592946 10.841538 8.986380 10.944955 6.996361 6.912128 9.394974 8.745463 7.997928 11.326697 10.573035 11.600027 6.033445 5.454903 5.699844 2.523365 5.015218 7.475108 0.000000 8.973073 5.098285 5.840710 5.871201 6.524029 6.719934 7.760920 8.348248 6.430899 7.490427 5.292644 6.665710 5.898231 7.583887 5.128983 4.734073 5.129655 3.444635 3.924228 2.175096 3.439266 1.095822 2.180299 8.072270 9.075599 6.400113 8.202321 4.341633 5.320061 7.454707 6.116382 6.718703 7.895302 7.159668 8.547376 4.600713 5.345461 6.655531 5.016657 2.498000 6.617959 4.346592 0.000000 10.788406 6.653930 6.617315 6.090286 7.618868 8.842150 9.428857 10.176043 8.266573 9.548442 7.004549 8.631113 7.587717 9.790030 6.164019 5.464772 6.185996 3.931002 3.446175 3.442888 2.181730 2.181134 1.095816 9.493394 10.805263 8.174862 10.371884 6.260210 6.680497 9.320012 8.242093 8.173412 10.225889 9.346471 10.667094 6.055757 6.099625 7.034108 4.359738 4.344397 7.949854 2.513177 2.513439 0.000000 0.4808950 0.1384440 0.1234885 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= 264 264 264 264 264 MxSgAt= 44 MxSgA2= 44. 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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= 16290 NPrTT= 83167 LenC2= 14025 LenP2D= 44095. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 272 RedAO= T EigKep= 9.72D-04 NBF= 272 NBsUse= 272 1.00D-06 EigRej= -1.00D+00 NBFU= 272 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= 261 261 261 261 262 MxSgAt= 44 MxSgA2= 44. 1 Closed 1 0 1 -1089.42032350289 -1089.40995844373 0.010365059162 -1089.67923283304 -0.269274389310 -1089.67622580364 0.003007029399 -1089.79539124700 -0.119165443356 -1089.80903768032 -0.013646433325 -1089.80949080088 -0.000453120563 -1089.80966653984 -0.000175738951 -1089.80967344141 -0.000006901576 -1089.81000400719 -0.000330565783 -1089.81000466263 -0.000000655439 -1089.81000459825 0.000000064387 -1089.81000479389 -0.000000195640 -1089.81000480997 -0.000000016087 -1089.81000481103 -0.000000001056 -1089.81000481124 -0.000000000214 -1089.81000481125 -0.000000000012 -1089.81000481 17 1.085588520874e+03 -6.614213024558e+03 2.404853495250e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=699679682. IVT= 243854 IEndB= 243854 NGot= 939524096 MDV= 250017487 LenX= 250017487 LenY= 249943062 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 37128 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 7.36731381e-01 -1.50519210e-01 -9.52356230e-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 8 8 8 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.037159578 -0.012785203 -0.000191449 -0.002839651 -0.002172860 -0.016962208 0.014624829 0.029134560 0.064178688 -0.018646351 0.017545015 0.010308380 0.001010612 0.027793440 -0.003642805 0.016557796 0.001861059 0.003957037 -0.015031093 -0.003131723 -0.006889203 -0.015576383 -0.005852604 -0.002959610 -0.004313111 0.002831926 -0.002758658 -0.004930493 0.000299498 0.001517791 -0.003304965 -0.008852733 0.011517866 0.002349065 -0.001085890 -0.011026528 0.001452820 0.003698361 -0.002473061 0.000837797 -0.005262081 -0.002547190 -0.016996192 -0.022129709 -0.052291243 0.002672675 0.001225104 0.003970036 -0.007741186 -0.015254623 -0.006842046 0.004991511 0.003423300 -0.002076912 -0.007909097 0.008669823 0.006537082 0.007407789 -0.000030176 -0.006464497 -0.007003370 -0.001225628 0.004456330 0.003720621 -0.008169786 -0.003938790 -0.002990779 -0.011450409 0.000849421 -0.001182795 0.007913730 0.008193981 0.000098191 0.011875144 0.001856314 -0.000928009 0.001229505 -0.004348412 -0.001968430 -0.002760513 0.002896255 0.005212190 0.002841569 -0.001210307 0.000204066 0.002370498 0.000115123 -0.000131829 0.004138010 0.001077024 0.004736975 0.000510037 0.004643546 0.000956728 -0.004106543 -0.000987708 -0.001133481 -0.000295682 -0.002833084 -0.001806433 -0.002149411 0.000839727 0.000573541 0.000365489 0.000265825 -0.001366492 -0.003138647 0.001169493 0.003824972 -0.004780168 0.004537862 0.002441080 -0.006735421 -0.000723104 0.002072648 0.000093443 -0.001277464 -0.000102642 -0.000448670 -0.000811247 0.005850913 0.003142556 -0.000691176 -0.003646408 -0.000913583 0.002520085 0.002239622 -0.003579711 -0.002107044 -0.001446830 -0.004650294 0.000645880 0.064178688 0.010698184 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1089.82869377184 -1089.82870982209 -0.000016050251 -1089.82870958830 0.000000233792 -1089.82870991760 -0.000000329306 -1089.82870993198 -0.000000014375 -1089.82870994353 -0.000000011551 -1089.82870994383 -0.000000000302 -1089.82870994395 -0.000000000119 -1089.82870994 8 1.084649932796e+03 -6.550847860605e+03 2.373624276486e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=699679682. IVT= 243854 IEndB= 243854 NGot= 939524096 MDV= 250017487 LenX= 250017487 LenY= 249943062 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 37128 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 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6PY 6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S 1.13274 0.85892 0.97784 0.96516 0.95336 1.20097 1.14999 0.29229 0.40120 0.36675 1.13242 0.85923 0.94563 0.92709 1.00282 1.23852 1.16634 0.22035 0.46852 0.35716 1.13254 0.85911 0.97978 0.85058 1.27965 1.01992 1.07488 0.39836 0.35825 0.23383 1.13234 0.85941 0.94337 0.93335 1.23606 0.97698 1.22762 0.47125 0.22091 0.45646 1.13236 0.85948 0.94590 0.91094 1.02979 1.07324 1.33167 0.25222 0.37197 0.53874 1.15940 0.83090 0.82901 0.75307 1.11679 0.92789 0.96492 0.29006 0.08509 0.13820 1.17446 0.81396 0.76078 0.56349 0.71897 0.89544 0.93790 0.06013 0.06345 0.16015 1.17445 0.81396 0.76042 0.56082 0.76273 0.91392 0.87747 0.08719 0.17294 0.02434 1.17439 0.81403 0.73206 0.60585 0.86715 0.92111 0.79648 0.04409 0.19268 0.03572 1.17439 0.81406 0.73380 0.59157 0.88272 0.78787 0.91491 0.10190 0.00698 0.16332 1.17427 0.81412 0.72404 0.64899 0.86907 0.86996 0.93083 0.08722 0.08276 0.23176 1.17428 0.81412 0.72394 0.65175 0.86144 0.92562 0.87942 0.10642 0.19859 0.13024 1.17448 0.81401 0.74347 0.58214 0.66539 0.93845 0.92310 -0.02043 0.11097 0.05890 1.17429 0.81432 0.73575 0.69516 0.86725 0.87819 0.93246 0.16621 0.16240 0.20650 1.17468 0.81378 0.80378 0.29371 0.88626 0.71790 0.81726 0.02363 0.17411 0.09628 1.17443 0.81373 0.73597 0.58841 0.82596 0.83448 0.86462 0.08345 0.04660 0.01026 1.17443 0.81411 0.74473 0.63975 0.93773 0.76413 0.88116 0.24081 0.10639 0.12687 1.17438 0.81385 0.75065 0.43815 0.85910 0.88230 0.84780 -0.00099 -0.16844 0.03111 1.17439 0.81402 0.75366 0.56608 0.84219 0.94861 0.81980 0.14775 0.13242 0.19133 1.17437 0.81402 0.75040 0.54948 0.87130 0.91101 0.83597 0.21923 0.02086 0.24335 1.17442 0.81413 0.75531 0.52617 0.86258 0.90925 0.83089 0.19204 -0.04791 0.19806 1.17441 0.81413 0.75477 0.52546 0.85194 0.92651 0.82704 0.09350 0.11226 0.15502 1.17443 0.81416 0.75591 0.53780 0.84963 0.93116 0.82021 0.11310 0.11234 0.13169 0.51247 0.22881 0.51307 0.23353 0.51599 0.24067 0.51651 0.23923 0.50894 0.25826 0.51107 0.24768 0.51297 0.28516 0.50896 0.24945 0.51484 0.23228 0.51317 0.26962 0.51314 0.26817 0.50837 0.24469 0.51428 0.26110 0.51217 0.22944 0.47566 0.15450 0.51001 0.19491 0.51502 0.24506 0.48272 0.15803 0.51576 0.25542 0.51615 0.25656 0.51581 0.25490 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 O O O O O N C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H -0.299220 -0.318076 -0.186905 -0.457750 -0.446300 -0.095335 -0.148733 -0.148237 -0.183558 -0.171508 -0.433028 -0.465814 0.009515 -0.632529 0.198609 0.022102 -0.430105 0.372089 -0.390261 -0.389986 -0.214952 -0.235050 -0.240433 0.258717 0.253399 0.243342 0.244253 0.232803 0.241245 0.201869 0.241593 0.252883 0.217215 0.218691 0.246942 0.224623 0.258393 0.369842 0.295080 0.239922 0.359257 0.228816 0.227287 0.229295 0.00000 4.99778435e-01 -6.46622107e-01 -9.03132573e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.2703 -1.6435 -2.2955 3.0959 -146.7611 -129.0939 -138.3098 9.5213 -5.5586 -3.4193 -8.7062 8.9611 -0.2549 9.5213 -5.5586 -3.4193 -130.0810 -21.0161 -27.3899 13.5372 -26.2680 -10.0345 19.1941 -13.8103 2.6319 -0.0260 -9406.1231 -1874.8081 -1077.5618 49.7049 93.2293 78.9581 153.5060 432.2738 112.9761 -1639.8009 -1525.8378 -561.1280 -16.2173 92.5997 33.1606 0 -1089.8287099 9.499E-9 8.057E-6 -6.4728281,6.6623253,-0.1894972,7.0788592,-4.1326869,-2.5422018 C01 [X(C17H21N1O5)] 0.4997784 -0.6466221 -0.9031326 @ -0.000015044 0.000000222 -0.000003390 -0.000004098 -0.000004538 0.000007707 -0.000005364 0.000007816 -0.000000533 0.000010786 0.000007783 -0.000016171 -0.000004281 0.000004234 -0.000010411 0.000017959 -0.000000899 0.000009723 0.000001237 0.000002213 0.000001324 0.000012093 -0.000001769 -0.000001603 -0.000004448 -0.000002472 0.000006267 -0.000005843 -0.000001729 -0.000000341 0.000000786 0.000016524 -0.000008117 -0.000006947 -0.000013326 0.000008498 -0.000008435 -0.000002157 -0.000008901 -0.000003905 -0.000001659 0.000014113 0.000034960 0.000003050 -0.000019096 -0.000014584 0.000004418 -0.000016066 -0.000004271 -0.000009476 -0.000001596 -0.000018072 0.000008046 0.000015740 0.000004684 0.000006349 -0.000012625 0.000003426 -0.000010163 -0.000000073 -0.000000546 0.000002254 0.000001985 0.000006024 0.000002267 0.000000748 -0.000004517 0.000005116 0.000008927 -0.000002140 0.000011572 0.000000996 -0.000002540 0.000002990 -0.000004027 -0.000003716 0.000002546 0.000012763 0.000000564 -0.000005353 -0.000001620 0.000003240 -0.000002864 0.000006986 0.000001139 0.000003164 0.000006937 0.000006723 -0.000003491 -0.000008879 0.000004014 -0.000008473 -0.000001746 0.000000036 0.000002595 -0.000002144 0.000001258 -0.000006917 0.000009524 -0.000002555 -0.000004071 0.000014256 0.000000984 -0.000001887 0.000010317 0.000000870 -0.000009173 -0.000002669 0.000003756 -0.000003579 -0.000011836 -0.000004351 -0.000001435 -0.000014712 0.000000209 0.000006222 -0.000004914 0.000002473 -0.000001394 0.000002756 0.000003830 -0.000012144 -0.000013104 -0.000003291 0.000007417 0.000001257 0.000000617 -0.000002249 0.000011815 -0.000002719 0.000004418 0.000011935 298.1855999999998 AuxInfo=1/0/N:14,23,21,22,19,20,11,12,17,18,13,9,10,7,8,15,16,6,5,3,4,2,1/E:(3,4)(5,6)(7,8)(12,13)(14,15)/CRV:2.3,3.3,4.3,5.3,6.3,10.3,16.3,20.1/rA:44OOO1OONCCCCCCCCC3CCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s1;s1s7;s6s7;s6s8;s9;s10;s2s11s12;s6;s2s3;s4s15;s5s16;s16;s18;s18;s19;s20;s21s22;s7;s8;s9;s10;s11;s11;s12;s12;s13;s14;s14;s14;s17;s17;s4;s19;s20;s5;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2031 CBGUSER 000181165 EM64L-G09RevD.01 19-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 126 C1[X(C17H21NO5)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 298.1855999999998 0 1 AuxInfo=1/0/N:14,23,21,22,19,20,11,12,17,18,13,9,10,7,8,15,16,6,5,3,4,2,1/E:(3,4)(5,6)(7,8)(12,13)(14,15)/CRV:2.3,3.3,4.3,5.3,6.3,10.3,16.3,20.1/rA:44OOO1OONCCCCCCCCC3CCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s1;s1s7;s6s7;s6s8;s9;s10;s2s11s12;s6;s2s3;s4s15;s5s16;s16;s18;s18;s19;s20;s21s22;s7;s8;s9;s10;s11;s11;s12;s12;s13;s14;s14;s14;s17;s17;s4;s19;s20;s5;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-17312.inp" -scrdir="/scratch/" chk=000181165-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000181165 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 16 16 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 (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| 0.000398 0.000083 0.093847 0.026083 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.056843e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2002.7448976693 272 636 272 85 85 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 44 44 44 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 0 298.1855999999998 AuxInfo=1/0/N:14,23,21,22,19,20,11,12,17,18,13,9,10,7,8,15,16,6,5,3,4,2,1/E:(3,4)(5,6)(7,8)(12,13)(14,15)/CRV:2.3,3.3,4.3,5.3,6.3,10.3,16.3,20.1/rA:44OOO1OONCCCCCCCCC3CCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s1;s1s7;s6s7;s6s8;s9;s10;s2s11s12;s6;s2s3;s4s15;s5s16;s16;s18;s18;s19;s20;s21s22;s7;s8;s9;s10;s11;s11;s12;s12;s13;s14;s14;s14;s17;s17;s4;s19;s20;s5;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.576619 0.000000 6.150058 2.336056 0.000000 8.753362 3.616227 2.855076 0.000000 8.086894 2.990873 3.925623 2.854854 0.000000 2.724514 4.093806 5.478441 7.641164 6.761457 0.000000 1.515013 4.376725 4.726850 7.402579 7.052497 2.411222 0.000000 1.514088 4.358738 5.143608 7.558636 6.661209 2.410686 1.499097 0.000000 2.566916 3.843809 4.610525 7.082167 6.752568 1.494397 1.547783 2.428774 0.000000 2.565476 3.812196 5.260407 7.335030 6.102417 1.492497 2.428293 1.547525 2.336435 0.000000 3.850003 2.495852 3.250735 5.579922 5.481524 2.450698 2.518597 3.202194 1.556997 2.918879 0.000000 3.849680 2.437925 4.207995 5.930981 4.550125 2.448475 3.201354 2.519448 2.916869 1.558405 2.605491 0.000000 4.071365 1.507877 2.778849 4.877326 4.251477 2.891860 2.895212 2.894804 2.545406 2.544937 1.550579 1.546506 0.000000 2.985501 5.547501 6.920570 9.097692 8.158196 1.481975 3.279315 3.277546 2.545264 2.541085 3.788648 3.785307 4.373149 0.000000 6.382768 1.409108 1.244319 2.448736 2.966294 5.223310 5.029105 5.242406 4.643854 4.998401 3.164697 3.716233 2.478427 6.684814 0.000000 7.866457 2.443994 2.503254 1.458152 2.470934 6.437908 6.536483 6.688555 5.999468 6.255684 4.474478 4.847570 3.847059 7.861721 1.560018 0.000000 8.249113 2.717570 3.718974 2.438081 1.472599 6.595769 7.087396 6.943124 6.505066 6.258329 5.094197 4.734223 4.205194 7.969783 2.572535 1.553382 0.000000 8.422791 3.263809 3.267523 2.431440 3.834489 6.753084 7.033370 7.420049 6.235761 6.899335 4.692826 5.631700 4.548395 8.073813 2.517077 1.533937 2.548678 0.000000 9.540428 4.572266 4.007954 2.715203 4.839971 8.007160 8.093205 8.603664 7.346935 8.201699 5.813470 6.970523 5.783879 9.309736 3.588150 2.555574 3.637217 1.414566 0.000000 8.098479 3.310056 3.954801 3.764087 4.485756 6.099490 6.782049 7.207487 5.723166 6.483459 4.285757 5.356371 4.430365 7.286744 3.105600 2.560437 3.116480 1.418904 2.450009 0.000000 10.284624 5.605242 5.139132 4.126496 6.118463 8.615974 8.837417 9.480169 7.936247 9.018914 6.476267 7.898159 6.718432 9.802706 4.763666 3.854642 4.804091 2.448275 1.413032 2.823046 0.000000 8.967061 4.636908 5.099041 4.880331 5.843196 6.884489 7.658526 8.237560 6.467066 7.494878 5.153784 6.521905 5.599385 7.912417 4.413609 3.859077 4.424519 2.453306 2.828412 1.412054 2.444674 0.000000 10.029589 5.638214 5.607642 5.029450 6.546738 8.122695 8.647839 9.322515 7.549998 8.712320 6.197268 7.710582 6.646370 9.174495 5.104766 4.368982 5.128864 2.835188 2.453241 2.449820 1.413875 1.414279 0.000000 2.219426 4.681498 4.472842 7.280057 7.279788 3.452846 1.095246 2.298179 2.322991 3.428876 2.918836 3.951650 3.307852 4.313783 5.038607 6.586354 7.330033 7.089210 8.011901 7.002019 8.772344 7.863846 8.711231 0.000000 2.217734 4.652138 5.242832 7.566781 6.577615 3.452831 2.298193 1.095598 3.429735 2.323961 3.953435 2.921855 3.308346 4.311680 5.420228 6.859223 7.076065 7.773407 8.926954 7.736699 9.917656 8.864425 9.895872 2.722779 0.000000 3.051566 4.673224 5.250827 7.733135 7.644599 2.150229 2.235463 3.354223 1.102322 3.310565 2.211964 3.969483 3.516397 2.663464 5.350132 6.639823 7.250286 6.652808 7.662532 6.021591 8.077552 6.546689 7.577032 2.781986 4.370469 0.000000 3.051224 4.625191 6.245701 8.141320 6.594752 2.148811 3.354631 2.235808 3.311365 1.102280 3.971448 2.212826 3.514705 2.658238 5.891486 7.047593 6.849585 7.732846 9.078254 7.266926 9.899126 8.274003 9.546436 4.370526 2.782914 4.171922 0.000000 4.649496 2.606348 3.737004 5.642346 5.511425 2.656165 3.462734 4.050688 2.163163 3.400746 1.103881 2.980736 2.182007 3.853922 3.362154 4.373319 4.880504 4.316625 5.478842 3.610318 5.985687 4.347095 5.508295 3.958150 4.868265 2.523723 4.319501 0.000000 4.327342 2.869440 2.754781 5.292575 5.742862 3.433766 2.848320 3.819109 2.217767 3.873952 1.105019 3.530326 2.183481 4.674864 3.025697 4.366168 5.294797 4.479711 5.401156 4.263248 6.036105 5.047513 5.887515 2.830995 4.447187 2.569665 4.961037 1.794304 0.000000 4.326279 2.792894 4.413678 5.898089 4.189226 3.431259 3.820501 2.848569 3.874827 2.216489 3.535501 1.107410 2.185227 4.668937 3.936945 4.989338 4.714873 6.016966 7.333023 5.945107 8.390413 7.212225 8.344141 4.449008 2.833286 4.961895 2.564596 3.994161 4.320789 0.000000 4.649688 2.543917 4.693700 6.033089 4.451553 2.655203 4.050520 3.463699 3.399881 2.165065 2.982141 1.103469 2.179228 3.851475 3.948614 4.801533 4.452118 5.439373 6.835984 4.970130 7.676188 6.078780 7.357085 4.866891 3.960721 4.318753 2.524929 2.944120 3.990624 1.793614 0.000000 3.974394 2.105394 2.436061 4.819495 4.418303 3.562857 2.762175 2.770588 2.974685 2.987088 2.182504 2.199638 1.105728 4.994044 2.571806 4.078638 4.603206 4.957476 6.058208 5.106905 7.093136 6.302755 7.205259 2.866263 2.881957 3.940966 3.956738 3.069181 2.395283 2.427745 3.083000 0.000000 3.748817 5.890798 7.532133 9.494895 8.254702 2.111996 4.164829 3.831054 3.463908 2.799252 4.505341 3.956380 4.850960 1.105491 7.148077 8.213615 8.114713 8.469598 9.768796 7.631306 10.277462 8.278143 9.606742 5.241463 4.757049 3.700310 2.503891 4.445372 5.492034 4.737420 3.810959 5.552682 0.000000 3.737724 5.910698 7.201801 9.352187 8.637038 2.111604 3.823152 4.157519 2.796381 3.460549 3.957902 4.505144 4.852354 1.105262 6.967149 8.072477 8.268245 8.075437 9.243157 7.162143 9.581076 7.599265 8.834932 4.748494 5.234383 2.499401 3.698336 3.815350 4.741204 5.490286 4.449842 5.546338 1.780236 0.000000 2.405906 6.232817 7.383475 9.739993 8.847375 2.184791 3.154035 3.147886 2.905064 2.893946 4.358006 4.350092 4.910519 1.108264 7.299450 8.586596 8.767115 8.874856 10.078805 8.178988 10.610113 8.830556 10.044599 4.117033 4.108465 2.958960 2.941872 4.636500 5.121576 5.108531 4.629108 5.328566 1.802457 1.802174 0.000000 7.896362 2.535728 4.129072 3.413065 2.139053 5.968935 6.811165 6.634647 6.056088 5.742989 4.730579 4.269982 3.948503 7.261487 2.888662 2.217249 1.103007 2.802186 4.072552 2.827982 5.036616 4.099380 5.052923 7.201642 6.897159 6.771222 6.263330 4.344162 5.116933 4.400188 3.766879 4.587636 7.322536 7.520478 8.134129 0.000000 9.348144 3.801623 4.568784 2.612384 2.061774 7.640337 8.174226 8.043966 7.555800 7.335143 6.120003 5.810319 5.298360 8.987188 3.506043 2.162648 1.101519 2.803618 3.569322 3.475141 4.660432 4.589457 5.091501 8.393420 8.162908 8.257635 7.892389 5.832106 6.265743 5.762261 5.462413 5.679639 9.097614 9.241982 9.816654 1.807522 0.000000 8.737423 3.715876 3.122094 0.995230 2.332382 7.759681 7.472113 7.451537 7.295934 7.263523 5.865928 5.818895 4.924763 9.232579 2.718557 1.987576 2.463964 3.272601 3.690162 4.502545 5.099018 5.713781 5.963845 7.368151 7.331265 8.052870 7.998520 6.030278 5.675684 5.601636 5.978153 4.764301 9.574648 9.597441 9.833718 3.521403 2.675508 0.000000 9.951586 4.975804 4.042816 2.280952 4.834385 8.634986 8.492447 8.962785 7.918187 8.689114 6.376794 7.410248 6.188932 9.996558 3.800750 2.733172 3.862629 2.162773 1.092638 3.432085 2.190497 3.920877 3.450981 8.311921 9.166180 8.299829 9.576768 6.198076 5.890711 7.642536 7.383278 6.289372 10.476837 10.006651 10.706513 4.542562 3.701371 3.226936 0.000000 7.356970 2.702686 3.965259 4.172716 4.218638 5.197848 6.139295 6.435757 5.018500 5.567708 3.663294 4.458600 3.738376 6.368899 2.978673 2.769100 2.983468 2.187049 3.445852 1.096524 3.919463 2.174088 3.440279 6.506276 7.008552 5.398058 6.285014 2.898004 3.908440 5.101952 3.962530 4.573639 6.634811 6.301649 7.300345 2.370980 3.569448 4.735253 4.338198 0.000000 7.181580 2.428521 3.688763 3.402795 0.992343 5.928026 6.223764 5.732341 5.991377 5.171435 4.838452 3.630973 3.485610 7.316853 2.760964 2.795236 2.009301 4.165915 5.317081 4.633207 6.570963 6.032534 6.878434 6.514768 5.637754 6.941246 5.640609 4.961902 5.212290 3.203723 3.614395 3.659331 7.404858 7.866031 7.964942 2.301848 2.868103 2.916220 5.402477 4.172811 0.000000 11.207499 6.605366 5.902847 4.733601 6.959377 9.637073 9.736581 10.432449 8.886691 10.042677 7.440018 8.928711 7.700555 10.818890 5.658770 4.728351 5.705598 3.438711 2.174234 3.918820 1.095783 3.438752 2.179045 9.592946 10.841538 8.986380 10.944954 6.996361 6.912128 9.394974 8.745462 7.997928 11.326698 10.573035 11.600027 6.033445 5.454902 5.699844 2.523365 5.015217 7.475108 0.000000 8.973073 5.098285 5.840710 5.871201 6.524029 6.719934 7.760920 8.348249 6.430898 7.490426 5.292644 6.665710 5.898232 7.583887 5.128983 4.734072 5.129654 3.444634 3.924227 2.175096 3.439266 1.095822 2.180299 8.072270 9.075599 6.400113 8.202321 4.341633 5.320061 7.454707 6.116382 6.718703 7.895303 7.159668 8.547377 4.600713 5.345461 6.655531 5.016656 2.498000 6.617959 4.346592 0.000000 10.788406 6.653930 6.617315 6.090286 7.618868 8.842150 9.428857 10.176044 8.266572 9.548441 7.004549 8.631113 7.587718 9.790030 6.164018 5.464772 6.185996 3.931002 3.446174 3.442888 2.181729 2.181134 1.095815 9.493394 10.805263 8.174861 10.371883 6.260210 6.680497 9.320011 8.242093 8.173412 10.225889 9.346470 10.667095 6.055756 6.099625 7.034108 4.359737 4.344396 7.949854 2.513177 2.513439 0.000000 C17H21NO5 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 0 298.1855999999998 AuxInfo=1/0/N:14,23,21,22,19,20,11,12,17,18,13,9,10,7,8,15,16,6,5,3,4,2,1/E:(3,4)(5,6)(7,8)(12,13)(14,15)/CRV:2.3,3.3,4.3,5.3,6.3,10.3,16.3,20.1/rA:44OOO1OONCCCCCCCCC3CCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s1;s1s7;s6s7;s6s8;s9;s10;s2s11s12;s6;s2s3;s4s15;s5s16;s16;s18;s18;s19;s20;s21s22;s7;s8;s9;s10;s11;s11;s12;s12;s13;s14;s14;s14;s17;s17;s4;s19;s20;s5;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4808949 0.1384440 0.1234885 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= 16290 NPrTT= 83167 LenC2= 14025 LenP2D= 44095. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 272 RedAO= T EigKep= 9.72D-04 NBF= 272 NBsUse= 272 1.00D-06 EigRej= -1.00D+00 NBFU= 272 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= 261 261 262 262 262 MxSgAt= 44 MxSgA2= 44. 1 Closed 1 0 1 -1089.44241563338 -1089.35542703135 0.086988602027 -1089.66100818515 -0.305581153800 -1089.72603876491 -0.065030579763 -1089.82225426953 -0.096215504613 -1089.82770266986 -0.005448400332 -1089.82822143695 -0.000518767094 -1089.82845246334 -0.000231026387 -1089.82846403835 -0.000011575011 -1089.82862448950 -0.000160451146 -1089.82862418108 0.000000308420 -1089.82862520409 -0.000001023008 -1089.82862542963 -0.000000225546 -1089.82862544465 -0.000000015014 -1089.82862544874 -0.000000004094 -1089.82862544891 -0.000000000171 -1089.82862544906 -0.000000000143 -1089.82862544903 0.000000000030 -1089.82862545 18 1.084650425532e+03 -6.550848394407e+03 2.373624445757e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=699680134. IVT= 244306 IEndB= 244306 NGot= 939524096 MDV= 250017035 LenX= 250017035 LenY= 249942610 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 37128 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 44. Will process 45 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111 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= 939523380 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=699448835. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 37128 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 135 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 132 vectors produced by pass 0 Test12= 1.59D-14 1.00D-09 XBig12= 2.72D+02 5.24D+00. AX will form 132 AO Fock derivatives at one time. 132 vectors produced by pass 1 Test12= 1.59D-14 1.00D-09 XBig12= 1.15D+02 2.94D+00. 132 vectors produced by pass 2 Test12= 1.59D-14 1.00D-09 XBig12= 3.48D-01 6.32D-02. 132 vectors produced by pass 3 Test12= 1.59D-14 1.00D-09 XBig12= 1.46D-04 1.22D-03. 92 vectors produced by pass 4 Test12= 1.59D-14 1.00D-09 XBig12= 2.37D-08 1.92D-05. 6 vectors produced by pass 5 Test12= 1.59D-14 1.00D-09 XBig12= 2.82D-12 1.61D-07. 3 vectors produced by pass 6 Test12= 1.59D-14 1.00D-09 XBig12= 9.89D-16 2.48D-09. InvSVY: IOpt=1 It= 1 EMax= 3.91D-14 Solved reduced A of dimension 629 with 135 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 195.53 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 230.246 13.604 198.680 20.587 -6.085 157.655 353.875 21.952 356.650 54.547 -20.288 309.261 (Enter /mnt/data/applications/G09/g09/l716.exe) PT4943.100S 2017-09-19T21:00:38.000+02:00 -18.82167 -18.78128 -18.77770 -18.77498 -18.76840 -13.99943 -10.03869 -9.98782 -9.97689 -9.96328 -9.96236 -9.95710 -9.95111 -9.94910 -9.92467 -9.91780 -9.91213 -9.91208 -9.91132 -9.91116 -9.90990 -9.90851 -9.90417 -1.02088 -0.97681 -0.95583 -0.94651 -0.92998 -0.85869 -0.78383 -0.74794 -0.72005 -0.71308 -0.67793 -0.67402 -0.65684 -0.61216 -0.60459 -0.60334 -0.57795 -0.55159 -0.54044 -0.53541 -0.51660 -0.50416 -0.48090 -0.47877 -0.47205 -0.46077 -0.44282 -0.43840 -0.43031 -0.41605 -0.41538 -0.40569 -0.40284 -0.39651 -0.38948 -0.38591 -0.37796 -0.37579 -0.37367 -0.37207 -0.36478 -0.35713 -0.34862 -0.33156 -0.32840 -0.32231 -0.31662 -0.31302 -0.30827 -0.30675 -0.30116 -0.29743 -0.28837 -0.27506 -0.26593 -0.25377 -0.24320 -0.23501 -0.22834 -0.22755 -0.21795 -0.17290 -0.06793 -0.04308 -0.03614 0.01710 0.02122 0.03019 0.03643 0.06770 0.07057 0.08308 0.08893 0.09096 0.09337 0.09847 0.10540 0.10931 0.11112 0.11417 0.11689 0.12416 0.12602 0.12906 0.13315 0.13320 0.13897 0.14306 0.14747 0.16192 0.16385 0.16649 0.17082 0.17366 0.17831 0.18594 0.19174 0.19767 0.20010 0.21201 0.21710 0.22084 0.22880 0.23364 0.24178 0.24459 0.25028 0.25914 0.27062 0.27460 0.27730 0.28155 0.28324 0.28563 0.29229 0.30738 0.31185 0.31445 0.31928 0.32657 0.33269 0.33575 0.34625 0.34729 0.35353 0.35824 0.36347 0.36529 0.37658 0.38178 0.38467 0.39341 0.39718 0.40673 0.41158 0.41609 0.41986 0.42467 0.43401 0.43843 0.45043 0.45200 0.45646 0.46940 0.47377 0.47999 0.48856 0.49981 0.50651 0.51505 0.51826 0.52306 0.53200 0.53899 0.55558 0.57971 0.59825 0.60201 0.61354 0.61736 0.62940 0.63801 0.65397 0.65881 0.66765 0.70698 0.71756 0.73224 0.75196 0.76842 0.78850 0.79699 0.80801 0.81539 0.82357 0.83908 0.85323 0.85799 0.85966 0.87168 0.87916 0.90482 0.90859 0.91937 0.93017 0.93870 0.95525 0.95741 0.97269 0.97403 0.99600 1.00923 1.02740 1.03594 1.04039 1.04834 1.05559 1.06468 1.07855 1.09186 1.10778 1.13501 1.13910 1.15126 1.15840 1.17087 1.18473 1.19303 1.21764 1.22541 1.23208 1.28469 1.28507 1.30678 1.32182 1.36087 1.38455 1.43644 1.49338 1.50591 1.51522 1.65946 1.67364 1.73688 1.80770 1.82344 22.29594 22.40583 22.46740 22.53216 22.54162 22.54683 22.55507 22.56499 22.57868 22.59960 22.63204 22.64254 22.65993 22.66881 22.67444 22.68794 22.78013 31.52616 41.47566 41.50110 41.52764 41.55483 41.56802 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 O O O O O N C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H -0.299234 -0.318136 -0.186902 -0.457780 -0.446295 -0.095308 -0.148785 -0.148262 -0.183418 -0.171610 -0.433076 -0.465752 0.009480 -0.632540 0.198828 0.021901 -0.429922 0.372172 -0.390110 -0.390108 -0.214952 -0.234925 -0.240421 0.258749 0.253425 0.243288 0.244310 0.232819 0.241255 0.201829 0.241544 0.252915 0.217220 0.218680 0.246920 0.224580 0.258360 0.369832 0.294975 0.239870 0.359238 0.228834 0.227223 0.229290 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 O O O O O N C C C C C C C C C C C C C C C C C -0.299234 -0.318136 -0.186902 -0.087948 -0.087057 -0.095308 0.109963 0.105162 0.059870 0.072700 0.040999 -0.022379 0.262395 0.050280 0.198828 0.021901 0.053018 0.372172 -0.095135 -0.150238 0.013882 -0.007703 -0.011131 0.00000 -6.03257294e-01 4.60846691e-01 -9.52464011e-01 2.30245799e+02 1.36044330e+01 1.98679943e+02 2.05865901e+01 -6.08504879e+00 1.57654748e+02 -17.1121 -10.2793 -6.3060 0.0005 0.0008 0.0009 8.6965 22.9135 35.7436 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -3.3912 22.4841 35.6878 46.7708 61.3915 83.5824 98.0895 129.6364 146.2473 148.6761 169.8476 218.3299 226.5815 233.5154 245.8877 282.3375 288.2911 307.4576 317.8167 321.9814 359.9246 370.7110 405.0878 411.0880 427.0050 433.9650 444.6662 492.4407 504.4228 521.5917 530.9199 598.3837 615.8987 633.4857 650.9557 670.4253 693.6215 709.2999 739.9257 752.0431 771.1755 778.1406 781.0474 807.0494 848.1694 854.2081 860.2052 869.3411 888.8944 907.7448 915.0932 931.0610 947.6037 957.6837 963.0371 983.5299 986.1243 989.5185 1002.8235 1015.7217 1020.9770 1028.2550 1033.3995 1043.5344 1061.3136 1067.3669 1081.7932 1111.2872 1112.5466 1119.6328 1135.0811 1139.5534 1162.4771 1169.8292 1173.4443 1191.1947 1200.1910 1214.8242 1221.8521 1234.7411 1249.5903 1262.5173 1271.7683 1303.1382 1309.3842 1310.0502 1312.7624 1320.9544 1341.3455 1347.4099 1352.3899 1360.4116 1360.8249 1384.1608 1429.2439 1435.5445 1444.3932 1449.5520 1459.1042 1460.2441 1479.7534 1498.7263 1591.8989 1610.3757 1649.5730 2953.6119 2996.2854 3015.3042 3023.1138 3035.3122 3044.0360 3061.8396 3068.1965 3072.5085 3077.4954 3084.7748 3113.6479 3121.9966 3124.0723 3131.3031 3143.6741 3144.0570 3160.6446 3184.3601 3503.3699 3544.0276 4.5652 5.3508 4.0213 5.1603 6.7857 5.8414 4.7864 5.7519 1.2604 2.5133 4.5636 3.0209 4.2343 3.6494 4.7143 2.8680 4.4910 4.2849 5.6930 6.0542 3.0276 3.2597 2.8428 2.9440 3.4741 2.1226 1.8841 3.5778 3.7285 4.0047 1.2344 6.2928 6.4075 4.6517 4.8081 4.4656 6.4191 1.7472 5.0736 3.6991 1.9623 6.2868 4.8342 3.2339 2.9360 2.1628 1.2909 3.1347 1.9806 2.7138 3.9659 1.5431 1.6130 1.4952 4.2036 1.4080 3.0539 6.0654 1.3294 2.8488 2.1424 2.2863 2.5739 1.2696 1.8890 2.3963 1.9474 3.4782 1.3184 2.4032 1.3222 3.1352 1.8689 1.3772 1.0900 1.1912 1.7849 1.6736 1.4471 1.4667 1.5304 1.4260 1.4487 1.4047 1.3959 1.6242 2.0552 1.2729 1.3355 1.5988 1.5184 1.4770 1.3048 8.4030 1.1897 2.2008 1.0826 1.0864 1.0528 1.0888 2.2575 1.0481 6.2732 6.1012 11.9980 1.0351 1.0636 1.0596 1.0855 1.0586 1.0988 1.0893 1.0900 1.0976 1.0996 1.1027 1.1071 1.0857 1.0882 1.0886 1.0994 1.0941 1.0993 1.0951 1.0650 1.0656 0.0000 0.0016 0.0030 0.0067 0.0151 0.0240 0.0271 0.0570 0.0159 0.0327 0.0776 0.0848 0.1281 0.1172 0.1679 0.1347 0.2199 0.2386 0.3388 0.3698 0.2311 0.2639 0.2748 0.2931 0.3732 0.2355 0.2195 0.5112 0.5589 0.6419 0.2050 1.3276 1.4320 1.0998 1.2004 1.1826 1.8196 0.5179 1.6366 1.2326 0.6876 2.2428 1.7375 1.2410 1.2445 0.9298 0.5628 1.3958 0.9220 1.3175 1.9567 0.7881 0.8534 0.8080 2.2970 0.8025 1.7497 3.4991 0.7877 1.7316 1.3158 1.4243 1.6195 0.8146 1.2536 1.6085 1.3428 2.5308 0.9614 1.7750 1.0037 2.3988 1.4880 1.1104 0.8843 0.9959 1.5148 1.4553 1.2728 1.3174 1.4080 1.3392 1.3806 1.4054 1.4100 1.6424 2.0868 1.3086 1.4158 1.7102 1.6363 1.6105 1.4237 9.4855 1.4318 2.6722 1.3308 1.3450 1.3206 1.3678 2.9124 1.3871 9.3663 9.3223 19.2354 5.3205 5.6258 5.6763 5.8450 5.7465 5.9988 6.0167 6.0458 6.1051 6.1357 6.1826 6.3237 6.2350 6.2575 6.2887 6.4016 6.3721 6.4704 6.5425 7.7016 7.8854 0.0697 0.2347 0.0646 0.7027 1.7409 1.1603 4.3288 0.1089 0.5981 1.5726 3.1537 4.4852 1.2184 6.6373 0.4961 3.4693 7.9568 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