Gaussian 09 GINC-KIMIK2030 CBGUSER 000190440 EM64L-G09RevD.01 23-Oct-2017 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 298.2301999999998 0 1 AuxInfo=1/0/N:7,8,9,24,22,23,16,15,20,21,14,13,19,17,5,10,18,12,6,11,4,3,1,2/E:(1,2,3)(5,6)(9,10)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.2,14.2,17.3,18.3,20.3/rA:49OONCCCCCCCC3C3C3C3C3C3C2C3C2C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s1s5;s4;s4;s4;s2s6;s2;s11;s11;s12;s13;s14s15;s12;;s17s18;s18;s18;s20;s21;s22s23;s3;s5;s5;s6;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s1;s13;s14;s15;s16;s20;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-22519.inp" -scrdir="/scratch/" chk=000190440.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 000190440 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 16 16 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 1 1 1 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 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 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 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 (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 1 1 2 2 3 3 3 4 4 4 5 5 5 6 6 7 7 7 8 8 8 9 9 9 10 10 11 11 12 12 13 13 14 14 15 15 16 17 18 18 18 20 20 21 21 22 22 23 23 24 6 40 10 11 4 5 25 7 8 9 6 26 27 10 28 29 30 31 32 33 34 35 36 37 38 39 12 13 14 17 15 41 16 42 16 43 44 19 19 20 21 22 45 23 46 24 47 24 48 49 1.4445 0.9754 1.4636 1.3701 1.5026 1.4915 1.0309 1.5428 1.5385 1.5457 1.5408 1.1117 1.1149 1.5343 1.1178 1.0976 1.0938 1.0942 1.0935 1.0977 1.0944 1.0938 1.0948 1.0937 1.1058 1.104 1.4238 1.4015 1.404 1.4113 1.397 1.0856 1.3975 1.0912 1.3978 1.0905 1.0874 1.2104 1.4165 1.408 1.4082 1.3962 1.0885 1.3961 1.0886 1.399 1.0889 1.399 1.0888 1.088 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 10 4 4 5 3 3 3 7 7 8 3 3 3 6 6 26 1 1 1 5 5 10 4 4 4 29 29 30 4 4 4 32 32 33 4 4 4 35 35 36 2 2 2 6 6 38 2 2 12 11 11 14 11 11 15 12 12 16 13 13 16 14 14 15 19 19 20 18 18 22 18 18 23 20 20 24 21 21 24 22 22 23 1 2 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 18 18 18 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 40 11 5 25 25 7 8 9 8 9 9 6 26 27 26 27 27 5 10 28 10 28 28 29 30 31 30 31 31 32 33 34 33 34 34 35 36 37 36 37 37 6 38 39 38 39 39 12 13 13 14 17 17 15 41 41 16 42 42 16 43 43 15 44 44 20 21 21 22 45 45 23 46 46 24 47 47 24 48 48 23 49 49 110.6465 118.3749 115.141 110.124 108.7161 105.878 109.5032 112.3717 109.8599 109.3199 109.8254 109.9861 113.3867 108.0079 109.5283 109.1691 106.6307 109.5268 103.6774 108.9918 113.62 110.739 109.9889 110.7993 111.2105 112.2116 107.6335 107.2485 107.5194 112.339 110.7273 111.1802 107.5005 107.3524 107.5203 111.777 110.9762 111.8958 107.1234 107.7538 107.0601 101.9497 109.3293 109.159 111.2823 113.4447 111.22 113.7136 125.0164 121.27 118.1381 121.2422 120.6196 118.9367 121.2548 119.8084 120.7687 119.1505 120.0808 120.8014 119.3662 119.8324 120.0851 119.8246 120.0903 120.1651 119.9964 119.8385 119.7923 119.7868 120.4209 119.8002 119.7031 120.4963 120.2936 119.7888 119.9175 120.2854 119.8093 119.9052 119.99 120.0009 120.0091 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A84 A85 A86 A87 12 17 12 17 17 19 17 19 19 18 19 18 1 1 1 1 -1 -1 -2 -2 180.2435 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 179.8958 180.1362 180.1285 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 40 40 40 11 11 11 10 10 5 5 5 25 25 25 4 4 4 25 25 25 3 3 3 8 8 8 9 9 9 3 3 3 7 7 7 9 9 9 3 3 3 7 7 7 8 8 8 3 3 3 26 26 26 27 27 27 1 1 1 5 5 5 28 28 28 2 2 13 13 2 2 12 12 11 11 17 17 11 11 14 14 11 11 41 41 12 12 42 42 13 13 43 43 19 19 21 21 19 19 20 20 18 18 45 45 18 18 46 46 20 20 47 47 21 21 48 48 1 1 1 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 18 18 18 18 18 18 18 18 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 6 6 6 10 10 10 11 11 4 4 4 4 4 4 5 5 5 5 5 5 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 6 6 6 6 6 6 6 6 6 10 10 10 10 10 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 18 18 18 18 15 15 15 15 16 16 16 16 16 16 16 16 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 24 24 24 24 5 10 28 6 38 39 12 13 7 8 9 7 8 9 6 26 27 6 26 27 29 30 31 29 30 31 29 30 31 32 33 34 32 33 34 32 33 34 35 36 37 35 36 37 35 36 37 1 10 28 1 10 28 1 10 28 2 38 39 2 38 39 2 38 39 14 17 14 17 15 41 15 41 16 42 16 42 20 21 20 21 16 43 16 43 15 44 15 44 14 44 14 44 22 45 22 45 23 46 23 46 24 47 24 47 24 48 24 48 23 49 23 49 22 49 22 49 71.346 -167.0644 -49.9465 179.1101 -63.0241 58.8416 -178.6819 1.2282 -177.6504 -59.2624 63.0722 59.0189 177.4069 -60.2584 -166.6314 -43.6193 74.3152 -42.5565 80.4556 -161.6099 55.4017 175.0718 -64.4473 -62.7491 56.9211 177.402 176.6701 -63.6598 56.8211 71.3416 -48.8646 -168.325 -172.7759 67.018 -52.4424 -52.501 -172.7072 67.8324 57.8894 177.4094 -63.0717 -59.3565 60.1634 179.6823 -179.9585 -60.4385 59.0804 60.8922 -54.5063 -178.8759 -64.3578 -179.7563 55.8741 179.2322 63.8337 -60.5359 122.5269 6.0697 -120.252 -118.665 124.8778 -1.4439 6.1086 -110.3486 123.3298 179.8367 -0.2676 -0.0771 179.8185 -179.8679 0.2063 0.0358 -179.89 0.0469 179.9765 -179.8494 0.0802 140.0735 -40.0827 -40.1554 139.6884 0.037 -179.9628 179.9639 -0.0359 0.0236 179.9706 -179.9054 0.0417 -0.0669 179.9862 179.9329 -0.014 -179.9868 -0.0294 0.0334 179.9908 179.9992 -0.2331 -0.0209 179.7467 -0.0139 -179.9935 -179.971 0.0494 -0.0111 179.8792 -179.7768 0.1134 -0.018 -179.9534 179.9615 0.0261 0.0307 179.966 -179.8595 0.0758 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 264 294 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 49 49 49 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= 18915 NPrTT= 95845 LenC2= 15086 LenP2D= 45478. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 290 RedAO= T EigKep= 6.45D-04 NBF= 290 NBsUse= 290 1.00D-06 EigRej= -1.00D+00 NBFU= 290 Using GEDIIS/GDIIS optimizer. local minimum Step number 29 out of a maximum of 264 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00081 0.00168 0.00192 0.00232 0.00265 0.00290 0.00345 0.00560 0.00761 0.01040 0.01387 0.01558 0.01603 0.01852 0.01980 0.02011 0.02059 0.02064 0.02077 0.02083 0.02096 0.02102 0.02108 0.02113 0.02118 0.02122 0.02123 0.02127 0.02142 0.02408 0.03289 0.03674 0.04236 0.04510 0.04667 0.04828 0.05116 0.05363 0.05435 0.05447 0.05461 0.05494 0.05552 0.05603 0.05671 0.05887 0.06040 0.06153 0.07290 0.08465 0.08812 0.11068 0.12209 0.12722 0.13351 0.14894 0.15303 0.15419 0.15877 0.15911 0.15961 0.15988 0.15998 0.15999 0.16000 0.16000 0.16002 0.16008 0.16023 0.16027 0.16056 0.16067 0.16089 0.16150 0.16293 0.16351 0.17115 0.19832 0.20784 0.21925 0.21995 0.22198 0.22393 0.22704 0.22928 0.23543 0.24011 0.24452 0.24967 0.26296 0.27875 0.28304 0.28496 0.28700 0.29566 0.30915 0.31782 0.32082 0.32419 0.32793 0.33112 0.33289 0.33787 0.33950 0.34108 0.34241 0.34320 0.34341 0.34356 0.34440 0.34478 0.34684 0.34765 0.34941 0.34953 0.34961 0.34988 0.35053 0.35136 0.35343 0.35737 0.36977 0.39266 0.41126 0.41259 0.41353 0.41786 0.42314 0.43248 0.43571 0.44503 0.45207 0.45335 0.45585 0.45950 0.46255 0.46874 0.48794 0.50583 0.52350 0.95091 RFO step: Lambda=-3.92424089D-08. 1 2 3 0.00153946 0.00000205 0.00000000 0.00000142 0.00000018 0.00000018 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 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 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 2.80426 1.87009 2.79177 2.63560 2.82811 2.78335 1.94926 2.92542 2.92702 2.94770 2.91272 2.11602 2.09178 2.88708 2.09581 2.08653 2.08759 2.09294 2.08928 2.08715 2.08821 2.09139 2.08963 2.08999 2.08803 2.09170 2.71322 2.67432 2.69024 2.69826 2.67029 2.06606 2.66351 2.06912 2.67074 2.07043 2.06861 2.34309 2.70448 2.69781 2.69828 2.66336 2.06954 2.66310 2.06939 2.67480 2.07077 2.67517 2.07100 2.07039 1.90795 2.06003 2.07676 1.94071 1.91055 1.85332 1.90809 1.96679 1.90894 1.91005 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0.00049 0.00058 0.00040 0.00043 0.00039 0.00038 0.00040 0.00036 0.00028 0.00030 0.00027 0.00019 0.00021 0.00018 0.00016 0.00018 0.00015 0.00024 0.00026 0.00023 -0.00024 -0.00022 -0.00020 -0.00012 -0.00009 -0.00007 -0.00025 -0.00022 -0.00020 -0.00039 -0.00036 -0.00048 -0.00026 -0.00023 -0.00034 -0.00040 -0.00037 -0.00048 0.00018 0.00025 0.00028 0.00002 0.00010 0.00012 0.00015 0.00023 0.00026 0.00014 0.00003 -0.00005 -0.00015 -0.00013 -0.00003 0.00007 0.00017 0.00000 0.00001 0.00010 0.00011 0.00135 0.00150 0.00125 0.00140 -0.00003 0.00000 -0.00013 -0.00010 0.00004 0.00003 0.00003 0.00001 -0.00003 -0.00001 -0.00005 -0.00004 -0.00001 0.00004 -0.00013 -0.00008 -0.00001 -0.00002 0.00011 0.00010 0.00006 0.00005 0.00001 0.00000 -0.00003 -0.00002 -0.00001 -0.00001 0.00002 -0.00002 0.00003 -0.00001 -0.00004 0.00000 -0.00004 0.00000 0.00002 -0.00006 -0.00002 -0.00001 -0.00004 0.00001 0.00000 -0.00001 -0.00002 -0.00005 -0.00004 0.00001 0.00000 -0.00008 -0.00002 0.00002 0.00004 0.00000 0.00002 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0.00290 0.00309 0.00048 0.00046 0.00062 0.00018 0.00017 -0.00028 -0.00039 -0.00032 0.00002 -0.00009 -0.00002 -0.00053 -0.00061 -0.00049 -0.00084 -0.00092 -0.00080 -0.00036 -0.00034 -0.00028 -0.00038 -0.00037 -0.00030 -0.00032 -0.00031 -0.00024 0.00077 0.00068 0.00072 0.00077 0.00067 0.00072 0.00071 0.00061 0.00066 0.00038 0.00033 0.00035 0.00032 0.00028 0.00030 0.00048 0.00043 0.00045 -0.00026 -0.00030 -0.00026 -0.00029 -0.00033 -0.00029 -0.00027 -0.00031 -0.00026 -0.00022 -0.00025 -0.00035 -0.00032 -0.00035 -0.00045 -0.00047 -0.00050 -0.00060 -0.00013 0.00014 -0.00011 0.00015 0.00010 0.00016 0.00008 0.00015 0.00007 0.00010 -0.00019 -0.00016 0.00058 0.00110 0.00114 0.00166 0.00000 0.00002 -0.00007 -0.00004 0.00001 0.00004 -0.00002 0.00001 -0.00004 -0.00007 -0.00006 -0.00010 0.00012 0.00009 -0.00006 -0.00009 -0.00012 -0.00008 0.00006 0.00010 0.00002 -0.00001 0.00004 0.00002 -0.00001 0.00000 -0.00005 -0.00005 0.00003 0.00003 0.00006 0.00006 -0.00004 -0.00004 -0.00004 -0.00004 0.00012 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0.00000 0.00001 0.00002 -0.00004 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00003 -0.00005 -0.00019 -0.00044 0.00471 0.00468 0.00491 -0.00044 -0.00049 -0.00044 0.00088 0.00106 -0.00050 -0.00055 -0.00046 0.00009 0.00005 0.00013 0.00035 0.00015 0.00035 -0.00022 -0.00042 -0.00022 0.00004 0.00008 0.00011 -0.00001 0.00003 0.00006 -0.00004 -0.00001 0.00003 0.00096 0.00089 0.00090 0.00093 0.00085 0.00087 0.00095 0.00087 0.00089 0.00013 0.00011 0.00015 0.00021 0.00019 0.00023 0.00023 0.00021 0.00025 -0.00066 -0.00066 -0.00073 -0.00056 -0.00056 -0.00063 -0.00067 -0.00068 -0.00074 -0.00005 0.00000 -0.00007 -0.00030 -0.00025 -0.00033 -0.00032 -0.00026 -0.00034 0.00001 0.00017 -0.00017 -0.00001 -0.00004 0.00013 0.00015 0.00032 0.00007 0.00011 -0.00009 -0.00005 0.00193 0.00260 0.00240 0.00307 -0.00003 0.00002 -0.00020 -0.00015 0.00005 0.00007 0.00001 0.00002 -0.00007 -0.00009 -0.00012 -0.00014 0.00011 0.00014 -0.00019 -0.00016 -0.00013 -0.00010 0.00017 0.00020 0.00008 0.00004 0.00005 0.00002 -0.00004 -0.00003 -0.00007 -0.00006 0.00006 0.00001 0.00009 0.00005 -0.00008 -0.00004 -0.00009 -0.00004 2.80438 1.87001 2.79182 2.63560 2.82812 2.78342 1.94929 2.92543 2.92702 2.94764 2.91267 2.11598 2.09178 2.88704 2.09578 2.08654 2.08763 2.09292 2.08929 2.08717 2.08821 2.09139 2.08964 2.09000 2.08801 2.09175 2.71321 2.67434 2.69025 2.69828 2.67030 2.06607 2.66352 2.06912 2.67075 2.07043 2.06861 2.34309 2.70447 2.69784 2.69827 2.66337 2.06954 2.66312 2.06940 2.67482 2.07078 2.67517 2.07101 2.07039 1.90809 2.05989 2.07660 1.94055 1.91035 1.85328 1.90817 1.96673 1.90888 1.91007 1.91526 1.90386 1.99483 1.91441 1.88767 1.89442 1.86612 1.91862 1.85126 1.92608 1.96223 1.91159 1.89329 1.92349 1.93486 1.93588 1.89935 1.88691 1.88199 1.95315 1.92038 1.92499 1.89195 1.87525 1.89659 1.93277 1.93492 1.94380 1.88467 1.88829 1.87714 1.85622 1.92897 1.91837 1.91321 1.93882 1.90795 2.01762 2.16565 2.09990 2.06516 2.11025 2.10777 2.09409 2.10559 2.08350 2.11742 2.06232 2.10344 2.10356 2.08219 2.09743 2.08622 2.09645 2.10052 2.10966 2.10344 2.07009 2.10338 2.07733 2.10247 2.10345 2.07376 2.10598 2.10128 2.08879 2.09311 2.10115 2.08954 2.09250 2.08702 2.09796 2.09820 3.16231 3.12911 3.14435 3.13640 1.43846 -2.71915 -0.67187 -3.07692 -1.00151 1.10597 -3.12746 0.01150 3.12094 -1.10463 1.03010 0.87756 2.93518 -1.21328 -3.14009 -1.02487 1.07031 -0.88287 1.23235 -2.95565 1.02873 3.13263 -1.06027 -1.02841 1.07549 -3.11742 -3.12706 -1.02316 1.06712 1.17524 -0.92928 -3.02139 -3.08549 1.09317 -0.99894 -0.99003 -3.09455 1.09652 1.03220 3.12384 -1.06990 -1.02551 1.06613 -3.12761 -3.12026 -1.02862 1.06083 1.07360 -0.98441 -3.09057 -1.10569 3.11949 1.01333 -3.12436 1.10081 -1.00535 1.57152 -0.51419 -2.62464 -2.61423 1.58324 -0.52721 -0.49757 -2.58329 1.58945 -3.13975 0.00535 0.00437 -3.13372 3.13983 -0.00100 -0.00451 3.13784 -0.00111 3.14048 3.13697 -0.00461 3.10255 -0.03533 -0.03236 3.11295 0.00133 -3.13964 -3.14100 0.00121 -0.00200 3.14075 3.13959 -0.00085 0.00191 -3.14084 -3.14031 0.00012 -3.13941 0.00165 0.00072 -3.14140 3.13927 -0.00367 -0.00087 3.13938 0.00008 3.14145 -3.14099 0.00038 0.00022 3.14137 -3.14000 0.00115 -0.00073 3.14124 3.14108 -0.00013 0.00058 -3.14139 -3.14056 0.00065 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000026 0.000007 0.009374 0.001540 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.899799e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 1 1 2 2 3 3 3 4 4 4 5 5 5 6 6 7 7 7 8 8 8 9 9 9 10 10 11 11 12 12 13 13 14 14 15 15 16 17 18 18 18 20 20 21 21 22 22 23 23 24 6 40 10 11 4 5 25 7 8 9 6 26 27 10 28 29 30 31 32 33 34 35 36 37 38 39 12 13 14 17 15 41 16 42 16 43 44 19 19 20 21 22 45 23 46 24 47 24 48 49 1.4839 0.9896 1.4773 1.3947 1.4966 1.4729 1.0315 1.5481 1.5489 1.5599 1.5413 1.1197 1.1069 1.5278 1.1091 1.1041 1.1047 1.1075 1.1056 1.1045 1.105 1.1067 1.1058 1.106 1.1049 1.1069 1.4358 1.4152 1.4236 1.4279 1.4131 1.0933 1.4095 1.0949 1.4133 1.0956 1.0947 1.2399 1.4311 1.4276 1.4279 1.4094 1.0952 1.4093 1.0951 1.4154 1.0958 1.4156 1.0959 1.0956 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 6 10 4 4 5 3 3 3 7 7 8 3 3 3 6 6 26 1 1 1 5 5 10 4 4 4 29 29 30 4 4 4 32 32 33 4 4 4 35 35 36 2 2 2 6 6 38 2 2 12 11 11 14 11 11 15 12 12 16 13 13 16 14 14 15 19 19 20 18 18 22 18 18 23 20 20 24 21 21 24 22 22 23 1 2 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 18 18 18 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 40 11 5 25 25 7 8 9 8 9 9 6 26 27 26 27 27 5 10 28 10 28 28 29 30 31 30 31 31 32 33 34 33 34 34 35 36 37 36 37 37 6 38 39 38 39 39 12 13 13 14 17 17 15 41 41 16 42 42 16 43 43 15 44 44 20 21 21 22 45 45 23 46 46 24 47 47 24 48 48 23 49 49 109.3175 118.0309 118.9894 111.1947 109.4662 106.1877 109.3254 112.689 109.374 109.4377 109.7338 109.0876 114.2942 109.6869 108.1628 108.5403 106.9127 109.9462 106.0611 110.3486 112.4251 109.5302 108.4733 110.2093 110.855 110.9179 108.8243 108.1142 107.8306 111.9027 110.0267 110.299 108.4018 107.446 108.6661 110.7429 110.8634 111.3682 107.9824 108.1924 107.5521 106.3542 110.5235 109.9162 109.6205 111.0852 109.3134 115.5999 124.0854 120.3145 118.3257 120.9061 120.7679 119.983 120.6426 119.3744 121.3197 118.1612 120.5191 120.526 119.3002 120.1739 119.5305 120.1186 120.3509 120.8776 120.5146 118.6078 120.515 119.0222 120.4627 120.5178 118.8161 120.666 120.3942 119.6792 119.9266 120.3874 119.7219 119.8907 119.5777 120.2047 120.2175 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A84 A85 A86 12 17 12 17 19 17 19 18 19 1 1 1 -1 -1 -2 181.1853 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 179.2877 180.1692 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 40 40 40 11 11 11 10 10 5 5 5 25 25 25 4 4 4 25 25 25 3 3 3 8 8 8 9 9 9 3 3 3 7 7 7 9 9 9 3 3 3 7 7 7 8 8 8 3 3 3 26 26 26 27 27 27 1 1 1 5 5 5 28 28 28 2 2 13 13 2 2 12 12 11 11 17 17 11 11 14 14 11 11 41 41 12 12 42 42 13 13 43 43 19 19 21 21 19 19 20 20 18 18 45 45 18 18 46 46 20 20 47 47 21 21 48 1 1 1 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 18 18 18 18 18 18 18 18 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 6 6 6 10 10 10 11 11 4 4 4 4 4 4 5 5 5 5 5 5 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 6 6 6 6 6 6 6 6 6 10 10 10 10 10 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 18 18 18 18 15 15 15 15 16 16 16 16 16 16 16 16 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 24 24 24 5 10 28 6 38 39 12 13 7 8 9 7 8 9 6 26 27 6 26 27 29 30 31 29 30 31 29 30 31 32 33 34 32 33 34 32 33 34 35 36 37 35 36 37 35 36 37 1 10 28 1 10 28 1 10 28 2 38 39 2 38 39 2 38 39 14 17 14 17 15 41 15 41 16 42 16 42 20 21 20 21 16 43 16 43 15 44 15 44 14 44 14 44 22 45 22 45 23 46 23 46 24 47 24 47 24 48 24 48 23 49 23 49 22 49 22 82.1475 -156.0642 -38.7767 -176.2695 -57.3541 63.3929 -179.2405 0.5982 178.8454 -63.2594 59.0468 50.2751 168.1704 -69.5235 -179.9342 -58.7292 61.304 -50.5721 70.6329 -169.3339 58.9395 179.482 -60.7556 -58.9235 61.619 -178.6187 -179.1649 -58.6225 61.1399 67.2814 -53.2947 -173.1646 -176.8389 62.5851 -57.2849 -56.7788 -177.3548 62.7752 59.1331 178.9765 -61.3092 -58.7696 61.0738 -179.2119 -178.7909 -58.9475 60.7668 61.5503 -56.3647 -177.0348 -63.3193 178.7657 58.0956 -178.9745 63.1105 -57.5596 90.0443 -29.4612 -150.3764 -149.7672 90.7273 -30.1879 -28.4907 -147.9962 91.0886 -179.895 0.2969 0.2597 -179.5484 179.9015 -0.0648 -0.2671 179.7667 -0.0676 179.9302 179.7407 -0.2614 177.6524 -2.1735 -1.9912 178.1829 0.0784 -179.8889 -179.9549 0.0777 -0.1173 179.9479 179.8849 -0.0499 0.1133 -179.9521 -179.9196 0.015 -179.8815 0.087 0.0521 -179.9795 179.8744 -0.2046 -0.0594 179.8617 -0.0001 179.989 -179.9681 0.021 0.0149 179.9886 -179.9047 0.069 -0.0453 179.979 179.9656 -0.01 0.038 -179.9864 -179.9357 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 298.2301999999998 AuxInfo=1/0/N:7,8,9,24,22,23,16,15,20,21,14,13,19,17,5,10,18,12,6,11,4,3,1,2/E:(1,2,3)(5,6)(9,10)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.2,14.2,17.3,18.3,20.3/rA:49OONCCCCCCCC3C3C3C3C3C3C2C3C2C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s1s5;s4;s4;s4;s2s6;s2;s11;s11;s12;s13;s14s15;s12;;s17s18;s18;s18;s20;s21;s22s23;s3;s5;s5;s6;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s1;s13;s14;s15;s16;s20;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.305922 0.000000 2.894745 4.215619 0.000000 4.185027 5.627744 1.502604 0.000000 2.438914 3.465257 1.491516 2.527200 0.000000 1.444484 2.329426 2.483849 3.851814 1.540765 0.000000 5.022325 6.467143 2.430349 1.542817 3.817644 4.895840 0.000000 5.188824 5.903871 2.483651 1.538530 2.991113 4.466722 2.521930 0.000000 4.395320 6.480341 2.532772 1.545680 3.088922 4.365693 2.519391 2.523742 0.000000 2.342783 1.463650 2.959143 4.438450 2.573385 1.534282 5.146084 4.974930 5.329518 0.000000 4.502352 1.370086 5.227797 6.619782 4.682316 3.638896 7.279920 6.811487 7.628742 2.434219 0.000000 5.558356 2.339557 6.434049 7.782919 5.682627 4.641607 8.558787 7.825277 8.730712 3.697992 1.423839 0.000000 5.038240 2.458639 5.441360 6.797579 5.272721 4.351536 7.166963 7.062578 7.958153 2.873387 1.401485 2.462332 0.000000 6.822569 3.628509 7.584883 8.915225 6.962224 5.957240 9.564882 8.909107 9.962016 4.857343 2.425718 1.404014 2.813728 0.000000 6.407345 3.700985 6.772375 8.078861 6.632116 5.732462 8.359406 8.253947 9.298218 4.268726 2.410433 2.816471 1.396954 2.421868 0.000000 7.185406 4.156730 7.732440 9.047465 7.369891 6.414256 9.479515 9.101431 10.216086 5.087803 2.790954 2.435525 2.430073 1.397498 1.397836 0.000000 5.637976 2.707271 6.720211 8.014759 5.694905 4.675500 8.997814 7.987679 8.781509 4.168829 2.470573 1.411346 3.754389 2.445752 4.227814 3.726515 0.000000 6.644537 4.630336 7.932529 9.046995 6.590277 5.757747 10.301177 8.909893 9.464794 5.912455 4.932000 4.038311 6.299168 4.902054 6.854755 6.267175 2.626976 0.000000 5.981798 3.481480 7.185971 8.404888 5.982593 5.035521 9.531128 8.322785 9.008529 4.875491 3.575895 2.621787 4.916454 3.547001 5.438243 4.885643 1.210448 1.416530 0.000000 7.948694 5.782416 8.991167 10.012973 7.642511 6.966097 11.293641 9.698475 10.456570 7.090664 5.945399 4.900212 7.258982 5.521998 7.660269 6.907625 3.550802 1.407977 2.448131 0.000000 6.277062 4.968694 7.887192 8.975256 6.482467 5.612132 10.288378 8.986231 9.174497 6.061198 5.546109 4.895837 6.933997 5.911362 7.655822 7.222261 3.546127 1.408151 2.446204 2.436851 0.000000 8.787475 6.961943 9.888061 10.821635 8.470850 7.875588 12.181717 10.481370 11.109910 8.193415 7.251373 6.260266 8.593060 6.904656 9.040064 8.294529 4.883256 2.425933 3.721757 1.396180 2.802331 0.000000 7.319542 6.306365 8.902161 9.875133 7.447474 6.715090 11.261650 9.830056 9.920083 7.325997 6.929627 6.256815 8.321886 7.218000 9.036251 8.556765 4.879848 2.426088 3.720493 2.802531 1.396073 2.422985 0.000000 8.513081 7.188261 9.850279 10.760509 8.386141 7.768730 12.169306 10.544413 10.863722 8.298947 7.677923 6.839759 9.064080 7.648352 9.656187 9.031856 5.428426 2.801456 4.217984 2.424231 2.424085 1.398955 1.399008 0.000000 2.417203 4.388140 1.030917 2.094403 2.067413 2.546497 2.618378 3.386202 2.754672 2.997082 5.396098 6.669723 5.526746 7.812356 6.873674 7.902417 7.007098 8.272798 7.503736 9.427411 8.126514 10.326058 9.160963 10.208272 0.000000 2.730104 4.285511 2.185557 2.737268 1.111651 2.180552 4.180291 3.202455 2.713616 3.522160 5.583183 6.468968 6.288005 7.804260 7.651853 8.320907 6.283216 6.769226 6.379199 7.802187 6.467790 8.469672 7.266650 8.230737 2.605339 0.000000 3.397058 3.419932 2.120326 2.884119 1.114901 2.178318 4.191962 2.752095 3.657867 2.852700 4.516237 5.383027 5.165630 6.618357 6.440867 7.074415 5.358329 6.241581 5.632025 7.149961 6.321656 8.005727 7.280019 8.066322 2.956042 1.785553 0.000000 2.094529 2.255782 3.460140 4.703014 2.200754 1.117840 5.885619 5.119570 5.065873 2.185440 3.619796 4.312770 4.632305 5.701613 5.937850 6.388348 4.029373 4.746096 4.174529 5.972964 4.517537 6.820839 5.598539 6.663149 3.610117 2.507872 2.534016 0.000000 5.262676 6.196364 2.636347 2.188073 4.048598 4.988362 1.097606 2.795574 3.484483 4.914766 6.830636 8.127921 6.556970 9.019545 7.654900 8.814376 8.707466 10.235949 9.351526 11.197974 10.361988 12.176973 11.417520 12.280749 2.906402 4.653954 4.261145 6.006811 0.000000 6.025163 7.477798 3.403848 2.190396 4.679423 5.880765 1.093821 2.753299 2.801732 6.195204 8.287815 9.537648 8.172943 10.532800 9.331693 10.443255 9.946868 11.163111 10.443232 12.100748 11.146845 12.944174 12.062551 12.928624 3.653568 4.901340 4.954626 6.820456 1.768774 0.000000 4.811202 6.664642 2.730793 2.203143 4.151267 4.997490 1.094184 3.492092 2.761649 5.251594 7.490337 8.825178 7.323043 9.836609 8.533241 9.710521 9.297094 10.637507 9.851067 11.718846 10.534889 12.609174 11.523719 12.521582 2.481168 4.468142 4.754218 6.040384 1.764710 1.764724 0.000000 5.151336 5.764363 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2.750119 4.099070 2.809315 5.107076 4.157463 5.141080 4.767309 6.711691 5.601642 8.027184 6.760772 9.158517 8.075696 9.187642 2.811793 3.993755 3.528537 3.018289 4.308830 5.781354 4.698843 5.169741 4.521113 5.956064 5.487193 6.416545 5.624332 0.000000 3.334679 2.126449 2.893641 4.080621 2.621609 2.185413 4.807791 4.110245 5.284301 1.106881 2.783925 4.109352 2.892679 5.136345 4.238937 5.199261 4.742000 6.645699 5.553563 7.954505 6.689563 9.075722 7.994351 9.100901 3.374185 3.691571 2.476675 2.720471 4.402498 5.771928 5.194547 4.111573 3.571591 5.174479 5.669878 6.170716 5.264124 1.804184 0.000000 0.989610 3.742552 3.485166 4.745554 2.839691 2.037895 5.583231 5.761360 4.876337 3.244177 5.020192 5.849700 5.803799 7.185662 7.144077 7.751900 5.655250 6.258489 5.799726 7.648156 5.620680 8.360536 6.564515 7.893473 3.051632 2.704419 3.788734 2.294770 5.881599 6.563971 5.270132 5.644440 6.006370 6.733156 4.528582 5.973956 4.657764 3.394265 4.136082 0.000000 4.652202 2.762397 4.633969 5.759325 4.816631 4.079149 5.922183 5.881015 7.137777 2.562818 2.185247 3.468051 1.093313 3.918951 2.169717 3.438536 4.672485 7.160640 5.810488 8.280002 7.613854 9.581902 9.014508 9.915642 4.774918 5.885994 4.843321 4.642595 5.170713 6.887176 6.158089 6.168425 5.088030 6.815744 7.376481 7.966081 7.354821 2.283723 2.399239 5.587867 0.000000 7.387201 4.560273 8.785459 10.140448 8.261683 6.954860 10.650399 10.215482 11.242583 5.876749 3.441242 2.167228 3.920604 1.094931 3.436335 2.180113 2.683593 4.762118 3.545862 5.065145 6.014634 6.456932 7.223090 7.419387 8.854864 9.035612 8.203932 6.715797 10.059543 11.675535 10.778683 10.108244 9.546216 11.252546 11.404379 12.217590 11.111615 6.112568 6.130951 7.919762 5.013843 0.000000 6.953942 4.646090 7.088188 8.120739 7.281634 6.464616 8.104842 8.104448 9.558123 4.941947 3.437257 3.941717 2.170816 3.434082 1.095625 2.180452 5.369558 8.040289 6.609180 8.852927 8.856355 10.250232 10.253072 10.890678 7.198663 8.347502 7.216539 6.875844 7.208787 8.986896 8.340981 8.417664 7.180350 8.944178 9.804634 10.328473 9.808615 4.662159 4.759091 7.858479 2.485528 4.346861 0.000000 8.070005 5.325089 8.855306 10.056376 8.711377 7.612529 10.256305 10.045408 11.380352 6.215068 3.932814 3.458624 3.446481 2.175612 2.181545 1.094659 4.652733 7.110107 5.766485 7.556457 8.234904 8.956793 9.534008 9.861918 8.941051 9.673196 8.621628 7.704408 9.458644 11.205110 10.441809 10.163052 9.190653 10.974767 11.592868 12.249030 11.460831 6.165229 6.227096 8.823201 4.341268 2.514793 2.517111 0.000000 8.274083 6.255021 10.365675 11.763610 9.329378 7.976195 12.677501 11.942973 12.399360 7.695673 6.072598 4.804349 7.275733 5.090875 7.442991 6.477061 3.597140 2.180478 2.706972 1.095153 3.445684 2.179627 3.922462 3.445743 10.409725 9.644726 9.321081 7.207412 12.427201 13.717012 12.719984 11.501162 11.613424 13.030434 12.470800 13.447952 11.928124 8.265206 8.198162 8.286406 8.234891 4.429875 8.496373 6.943831 0.000000 4.911438 4.257958 7.099740 8.400753 5.855728 4.686502 9.520088 8.775348 8.669633 5.194290 5.099745 4.783923 6.499419 6.030528 7.444336 7.250328 3.563407 2.178378 2.696277 3.444151 1.095076 3.922244 2.181603 3.447051 7.125155 5.822578 6.027120 3.720236 9.584371 10.499627 9.504322 8.236394 8.780990 9.833067 8.667980 9.717815 8.067258 5.926580 5.864218 4.585511 7.001544 6.180532 8.498825 8.192499 4.344792 0.000000 9.662383 8.169456 11.903285 13.252091 10.716123 9.455537 14.301404 13.473328 13.648499 9.507710 8.265910 7.127854 9.564526 7.567490 9.868781 8.964868 5.788286 3.453470 4.655747 2.171769 3.923017 1.095806 3.440423 2.179880 11.931082 10.797976 10.734000 8.545310 14.200481 15.314682 14.303121 12.907078 13.300347 14.541623 13.671307 14.689401 13.039571 10.147194 10.061957 9.436250 10.450830 6.936866 10.939683 9.450994 2.507201 5.018045 0.000000 7.003365 6.766046 9.201820 10.384199 7.880603 6.911740 11.596495 10.766833 10.378401 7.628109 7.582996 7.117278 8.991280 8.232464 9.873224 9.542079 5.770325 3.454025 4.652144 3.923253 2.172206 3.440261 1.095926 2.179769 9.207894 7.581873 8.042195 5.910153 11.795030 12.516372 11.539080 10.107787 10.916220 11.763374 10.321335 11.374387 9.635012 8.355747 8.273894 6.435887 9.512371 8.170144 10.945073 10.406606 5.018387 2.511147 4.346938 0.000000 9.152885 8.378061 11.421383 12.668760 10.123846 9.033408 13.841575 12.974275 12.782998 9.487649 8.875557 8.044776 10.275927 8.850555 10.890665 10.250804 6.616968 3.946040 5.377181 3.443462 3.443515 2.182700 2.183012 1.095602 11.432891 9.946771 10.209712 8.038407 13.935118 14.797899 13.799797 12.315729 13.008135 13.996981 12.749447 13.790935 12.059417 10.191598 10.100005 8.690605 10.987554 8.474169 11.986266 10.933032 4.351072 4.353083 2.513320 2.513192 0.000000 0.2827580 0.0964091 0.0745066 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= 273 273 274 274 274 MxSgAt= 49 MxSgA2= 49. 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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= 18915 NPrTT= 95845 LenC2= 14752 LenP2D= 44448. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 290 RedAO= T EigKep= 6.74D-04 NBF= 290 NBsUse= 290 1.00D-06 EigRej= -1.00D+00 NBFU= 290 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= 271 271 271 271 271 MxSgAt= 49 MxSgA2= 49. 1 Closed 1 0 1 -1018.53776894737 -1018.67752397373 -0.139755026355 -1018.94629084388 -0.268766870152 -1018.95821615323 -0.011925309353 -1018.97946018517 -0.021244031939 -1018.98241648298 -0.002956297810 -1018.98267556970 -0.000259086715 -1018.98271131655 -0.000035746848 -1018.98261957067 0.000091745877 -1018.98261937171 0.000000198962 -1018.98262019110 -0.000000819390 -1018.98262030805 -0.000000116952 -1018.98262033725 -0.000000029200 -1018.98262033846 -0.000000001211 -1018.98262033861 -0.000000000151 -1018.98262033866 -0.000000000049 -1018.98262034 16 1.014703266951e+03 -6.108428186760e+03 2.206554788310e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=902825478. IVT= 274428 IEndB= 274428 NGot= 939524096 MDV= 49019559 LenX= 49019559 LenY= 48935018 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= 42195 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 4.37359023e-02 -1.13037859e+00 1.15938535e-02 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 8 8 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 1 1 1 0.017744362 -0.000535708 -0.018034335 -0.004241245 -0.003784388 -0.002097049 -0.011386165 -0.001459117 -0.001447627 0.006427616 0.004870849 -0.001938406 0.002782460 0.006878699 0.012506574 0.000374547 -0.004523447 0.007179829 -0.001035922 0.002162519 0.004388969 0.001327882 0.003965182 0.002024706 0.000202039 -0.002133805 0.001537092 -0.011252641 0.001269054 0.004622027 -0.005679554 0.003155383 -0.000358710 0.003295051 0.003151752 0.001194036 0.002398504 -0.005305797 -0.001124791 -0.004779244 0.008514019 0.002041469 0.010508412 0.005861977 0.003146902 0.000085086 0.010117220 0.002634534 0.037825368 0.012689581 0.009146345 0.008166253 0.003221848 0.002111761 -0.036919662 -0.013958847 -0.009300747 -0.004410751 0.004027084 0.005354381 0.002376336 -0.004948996 -0.005972081 -0.006996116 0.003829705 0.006328441 0.000696039 -0.006229577 -0.007847724 -0.010331392 -0.004083584 -0.002632411 0.001220222 -0.000844812 -0.002190988 -0.002212366 -0.001242794 -0.003550172 0.000690625 -0.000075920 -0.004950975 0.005560452 0.001494968 0.007394323 -0.000830657 0.004482900 0.002202446 0.001211927 -0.006955262 0.003549079 0.002608850 -0.000503803 -0.008335786 -0.007537808 -0.001291945 -0.001962496 0.001911064 0.004711854 0.001250816 0.002656946 -0.006210420 0.002517499 0.005043396 0.001507096 -0.006937176 0.001560683 -0.005786082 0.004469313 -0.007868564 -0.000163947 -0.001046702 0.001251114 -0.004156793 0.000320223 0.002396520 -0.003532986 -0.000563168 -0.006168033 -0.010008625 -0.006128937 0.003930761 -0.003488313 -0.000322497 -0.002466366 0.000754747 -0.000217350 0.003257048 0.001242991 0.000815401 0.000712159 0.004900392 0.001351145 0.001310427 0.002608316 0.003027828 0.003826366 -0.000489781 -0.001616177 -0.003839980 0.001227599 0.002468278 -0.000594781 -0.003041317 -0.003750411 -0.004807269 -0.001889672 -0.001256699 0.037825368 0.006767499 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1018.99621802235 -1018.99624583837 -0.000027816017 -1018.99624542616 0.000000412208 -1018.99624608427 -0.000000658104 -1018.99624608789 -0.000000003622 -1018.99624610543 -0.000000017543 -1018.99624610629 -0.000000000858 -1018.99624610637 -0.000000000083 -1018.99624610637 0.000000000005 -1018.99624611 9 1.013661189128e+03 -6.050849672719e+03 2.178376250575e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=902825478. IVT= 274428 IEndB= 274428 NGot= 939524096 MDV= 49019559 LenX= 49019559 LenY= 48935018 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= 42195 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.788941 -18.766033 -13.975750 -9.966580 -9.960200 -9.949245 -9.939468 -9.929636 -9.926770 -9.925190 -9.908553 -9.907646 -9.907481 -9.907376 -9.907288 -9.907130 -9.906901 -9.905093 -9.904146 -9.901095 -9.900472 -9.882961 -9.881992 -9.881533 -0.968519 -0.931707 -0.824448 -0.779971 -0.777772 -0.724834 -0.712874 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57.395276 57.396568 57.391083 57.379955 57.382028 57.443074 80.072487 105.850640 105.841631 1.013661189128D+03 PT14641.400S 2017-10-23T08:54:45.000+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 O O 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 H H H -0.458744 -0.256491 -0.322844 0.296895 -0.385842 -0.176078 -0.736726 -0.733409 -0.718040 -0.329025 0.217874 0.203461 -0.383665 -0.390107 -0.237782 -0.253417 0.002292 0.366067 -0.076732 -0.412642 -0.415993 -0.227131 -0.225888 -0.250212 0.256731 0.185594 0.222703 0.246142 0.237876 0.207091 0.209854 0.222559 0.236021 0.215431 0.214412 0.220392 0.211398 0.244508 0.252765 0.346980 0.260483 0.252574 0.228109 0.231853 0.252957 0.253594 0.231374 0.230226 0.232553 0.00000 -9.94924 -9.93947 -9.92964 -9.92677 -9.92519 -9.90855 -9.90765 -9.90748 -9.90738 -9.90729 -9.90713 -9.90690 -9.90509 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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 O O 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 H H H -0.456001 -0.258082 -0.323360 0.293048 -0.388688 -0.169723 -0.720612 -0.707933 -0.702749 -0.290377 0.216520 0.219681 -0.370306 -0.381924 -0.240374 -0.249781 -0.019166 0.365431 -0.088079 -0.399542 -0.399678 -0.223753 -0.220638 -0.247091 0.262142 0.191975 0.212708 0.229028 0.231919 0.205753 0.204791 0.210566 0.228288 0.209593 0.208424 0.213969 0.213690 0.239197 0.224985 0.346892 0.254814 0.248635 0.225709 0.229011 0.245952 0.244492 0.227163 0.224930 0.228551 0.00000 1.80763006e-01 -1.21128845e+00 2.61333178e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.4595 -3.0788 0.6642 3.1830 -129.1990 -123.2387 -147.2138 -0.6541 8.9789 4.3901 4.0182 9.9784 -13.9966 -0.6541 8.9789 4.3901 28.8183 1.5857 7.5342 33.7500 4.8505 -31.3335 41.1547 -36.9393 7.8793 1.7157 -9144.2185 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-0.000003228 0.000000062 -0.000002850 0.000000697 -0.000002163 -0.000000774 -0.000002723 -0.000003149 -0.000002359 0.000001069 -0.000003650 298.2301999999998 AuxInfo=1/0/N:7,8,9,24,22,23,16,15,20,21,14,13,19,17,5,10,18,12,6,11,4,3,1,2/E:(1,2,3)(5,6)(9,10)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.2,14.2,17.3,18.3,20.3/rA:49OONCCCCCCCC3C3C3C3C3C3C2C3C2C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s1s5;s4;s4;s4;s2s6;s2;s11;s11;s12;s13;s14s15;s12;;s17s18;s18;s18;s20;s21;s22s23;s3;s5;s5;s6;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s1;s13;s14;s15;s16;s20;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2030 CBGUSER 000190440 EM64L-G09RevD.01 23-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 141 C1[X(C21H25NO2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 298.2301999999998 0 1 AuxInfo=1/0/N:7,8,9,24,22,23,16,15,20,21,14,13,19,17,5,10,18,12,6,11,4,3,1,2/E:(1,2,3)(5,6)(9,10)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.2,14.2,17.3,18.3,20.3/rA:49OONCCCCCCCC3C3C3C3C3C3C2C3C2C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s1s5;s4;s4;s4;s2s6;s2;s11;s11;s12;s13;s14s15;s12;;s17s18;s18;s18;s20;s21;s22s23;s3;s5;s5;s6;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s1;s13;s14;s15;s16;s20;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-23967.inp" -scrdir="/scratch/" chk=000190440-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 000190440 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 16 16 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 1 1 1 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 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 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 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 (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| 0.000182 0.000046 0.073851 0.024698 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.092168e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1839.8159907553 290 676 290 87 87 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 49 49 49 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 0 298.2301999999998 AuxInfo=1/0/N:7,8,9,24,22,23,16,15,20,21,14,13,19,17,5,10,18,12,6,11,4,3,1,2/E:(1,2,3)(5,6)(9,10)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.2,14.2,17.3,18.3,20.3/rA:49OONCCCCCCCC3C3C3C3C3C3C2C3C2C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s1s5;s4;s4;s4;s2s6;s2;s11;s11;s12;s13;s14s15;s12;;s17s18;s18;s18;s20;s21;s22s23;s3;s5;s5;s6;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s1;s13;s14;s15;s16;s20;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.096601 0.000000 2.903502 4.359190 0.000000 4.300965 5.777493 1.496569 0.000000 2.477580 3.733533 1.472887 2.558458 0.000000 1.483948 2.405761 2.455592 3.866649 1.541345 0.000000 5.020922 6.505610 2.434747 1.548065 3.831462 4.858800 0.000000 5.286767 6.068015 2.484569 1.548912 3.084844 4.453216 2.527153 0.000000 4.735843 6.735189 2.544361 1.559855 3.119531 4.511337 2.537090 2.542410 0.000000 2.406382 1.477340 2.923087 4.334147 2.550778 1.527778 5.030106 4.711259 5.376489 0.000000 4.304426 1.394699 5.349187 6.708699 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2.671001 0.000000 5.673456 3.578290 7.668914 9.078939 6.684121 5.302162 9.970754 9.311169 9.767293 4.998456 3.629743 2.667624 4.977712 3.600779 5.513561 4.955463 1.239910 1.431148 0.000000 7.746339 6.029022 9.913921 11.293223 8.797107 7.479508 12.281229 11.516463 11.811764 7.401592 6.095085 4.985718 7.403564 5.550640 7.769674 6.959829 3.622995 1.427621 2.486640 0.000000 5.913657 4.950315 8.128726 9.446816 6.899237 5.694005 10.547702 9.775759 9.753582 6.048656 5.570657 4.976802 6.985659 6.061369 7.772520 7.380268 3.606368 1.427867 2.482376 2.455396 0.000000 8.599762 7.200585 10.838462 12.181753 9.641471 8.390092 13.243156 12.426676 12.558817 8.501261 7.403732 6.359260 8.744513 6.959992 9.163658 8.369210 4.968314 2.463289 3.774530 1.409389 2.827211 0.000000 7.000786 6.328220 9.239965 10.499355 7.954505 6.852435 11.659631 10.839268 10.653478 7.357867 6.979830 6.352204 8.394821 7.372201 9.165955 8.720627 4.956165 2.463418 3.771671 2.827326 1.409252 2.446556 0.000000 8.281267 7.335678 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5.290006 5.946399 2.821807 2.213391 2.861179 4.283990 3.507373 1.105601 2.783509 4.722032 6.864215 8.091222 6.904149 9.162479 8.143669 9.194637 8.438638 9.663923 8.936744 11.023581 9.226218 11.863352 10.221127 11.505263 3.801629 3.162269 2.272902 4.735339 3.797342 3.798196 4.377049 0.000000 5.384076 5.659162 2.680946 2.188763 3.337121 4.449403 2.787656 1.104470 3.506813 4.340858 6.293163 7.635337 5.982102 8.522479 7.098105 8.298789 8.272554 9.939189 8.992706 11.281307 9.728810 12.281280 10.877794 12.105174 3.590101 4.072891 2.912749 5.153803 2.562365 3.176615 3.796514 1.792529 0.000000 6.295045 7.163060 3.444992 2.192668 4.127694 5.534778 2.748246 1.105031 2.807852 5.797949 7.945753 9.278419 7.719139 10.241063 8.869136 10.068893 9.798079 11.227668 10.408204 12.600398 10.838973 13.494921 11.873164 13.168025 4.241742 4.452955 3.822055 6.199309 3.072110 2.554239 3.780370 1.782136 1.795043 0.000000 4.476487 6.884936 2.812052 2.209253 3.448791 4.608004 2.778777 3.512650 1.106716 5.557396 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2.750119 4.099070 2.809315 5.107076 4.157463 5.141080 4.767309 6.711690 5.601642 8.027184 6.760772 9.158517 8.075696 9.187642 2.811794 3.993755 3.528536 3.018288 4.308830 5.781354 4.698842 5.169741 4.521113 5.956064 5.487192 6.416544 5.624332 0.000000 3.334679 2.126449 2.893641 4.080620 2.621609 2.185413 4.807791 4.110244 5.284301 1.106880 2.783926 4.109352 2.892680 5.136345 4.238937 5.199261 4.742000 6.645699 5.553564 7.954505 6.689563 9.075722 7.994352 9.100901 3.374185 3.691571 2.476674 2.720471 4.402498 5.771928 5.194546 4.111573 3.571591 5.174479 5.669877 6.170715 5.264124 1.804183 0.000000 0.989610 3.742551 3.485166 4.745554 2.839691 2.037895 5.583231 5.761359 4.876338 3.244177 5.020192 5.849699 5.803799 7.185662 7.144077 7.751900 5.655250 6.258489 5.799726 7.648156 5.620680 8.360535 6.564515 7.893473 3.051633 2.704419 3.788734 2.294770 5.881599 6.563971 5.270132 5.644440 6.006369 6.733156 4.528582 5.973956 4.657765 3.394265 4.136082 0.000000 4.652202 2.762397 4.633969 5.759324 4.816632 4.079150 5.922184 5.881014 7.137777 2.562817 2.185247 3.468051 1.093313 3.918950 2.169717 3.438536 4.672485 7.160640 5.810488 8.280002 7.613855 9.581902 9.014508 9.915642 4.774918 5.885993 4.843321 4.642595 5.170713 6.887176 6.158089 6.168425 5.088030 6.815743 7.376481 7.966081 7.354821 2.283723 2.399239 5.587867 0.000000 7.387201 4.560274 8.785459 10.140448 8.261684 6.954861 10.650400 10.215482 11.242583 5.876750 3.441243 2.167229 3.920604 1.094931 3.436336 2.180113 2.683593 4.762118 3.545862 5.065145 6.014635 6.456933 7.223090 7.419387 8.854865 9.035612 8.203932 6.715798 10.059543 11.675536 10.778683 10.108244 9.546217 11.252546 11.404379 12.217590 11.111616 6.112568 6.130952 7.919762 5.013844 0.000000 6.953941 4.646091 7.088187 8.120738 7.281634 6.464616 8.104842 8.104447 9.558122 4.941947 3.437258 3.941717 2.170816 3.434081 1.095625 2.180452 5.369558 8.040290 6.609181 8.852928 8.856356 10.250233 10.253072 10.890678 7.198663 8.347501 7.216538 6.875843 7.208787 8.986896 8.340980 8.417664 7.180350 8.944177 9.804633 10.328473 9.808615 4.662159 4.759091 7.858478 2.485528 4.346862 0.000000 8.070005 5.325090 8.855306 10.056376 8.711378 7.612529 10.256305 10.045408 11.380352 6.215069 3.932815 3.458624 3.446480 2.175612 2.181545 1.094659 4.652734 7.110108 5.766485 7.556457 8.234905 8.956794 9.534008 9.861918 8.941051 9.673196 8.621628 7.704409 9.458645 11.205111 10.441809 10.163052 9.190653 10.974767 11.592868 12.249030 11.460831 6.165229 6.227097 8.823201 4.341269 2.514794 2.517111 0.000000 8.274082 6.255021 10.365675 11.763610 9.329379 7.976195 12.677501 11.942973 12.399360 7.695674 6.072598 4.804349 7.275733 5.090875 7.442991 6.477061 3.597140 2.180478 2.706971 1.095154 3.445685 2.179628 3.922462 3.445743 10.409725 9.644726 9.321081 7.207413 12.427200 13.717012 12.719984 11.501162 11.613424 13.030434 12.470799 13.447952 11.928124 8.265205 8.198162 8.286406 8.234891 4.429875 8.496373 6.943831 0.000000 4.911438 4.257958 7.099740 8.400753 5.855728 4.686502 9.520088 8.775348 8.669633 5.194290 5.099745 4.783923 6.499419 6.030529 7.444337 7.250329 3.563408 2.178378 2.696278 3.444151 1.095077 3.922244 2.181603 3.447051 7.125156 5.822578 6.027120 3.720237 9.584371 10.499627 9.504321 8.236394 8.780990 9.833067 8.667979 9.717815 8.067258 5.926580 5.864218 4.585511 7.001545 6.180533 8.498825 8.192500 4.344792 0.000000 9.662384 8.169457 11.903285 13.252091 10.716124 9.455538 14.301404 13.473328 13.648500 9.507711 8.265910 7.127854 9.564527 7.567491 9.868782 8.964868 5.788287 3.453471 4.655747 2.171770 3.923017 1.095807 3.440423 2.179881 11.931082 10.797976 10.734000 8.545311 14.200481 15.314682 14.303121 12.907078 13.300347 14.541623 13.671307 14.689401 13.039571 10.147195 10.061958 9.436250 10.450830 6.936866 10.939683 9.450995 2.507201 5.018045 0.000000 7.003366 6.766046 9.201820 10.384199 7.880604 6.911741 11.596495 10.766833 10.378402 7.628110 7.582996 7.117278 8.991281 8.232465 9.873224 9.542080 5.770325 3.454025 4.652144 3.923253 2.172206 3.440260 1.095926 2.179769 9.207895 7.581874 8.042195 5.910153 11.795031 12.516372 11.539080 10.107787 10.916220 11.763374 10.321335 11.374388 9.635013 8.355748 8.273894 6.435888 9.512371 8.170144 10.945073 10.406607 5.018387 2.511147 4.346938 0.000000 9.152885 8.378060 11.421382 12.668760 10.123846 9.033408 13.841574 12.974275 12.782998 9.487650 8.875556 8.044775 10.275927 8.850556 10.890666 10.250804 6.616968 3.946039 5.377180 3.443462 3.443514 2.182699 2.183012 1.095602 11.432891 9.946771 10.209712 8.038407 13.935118 14.797899 13.799796 12.315728 13.008134 13.996980 12.749447 13.790935 12.059416 10.191598 10.100005 8.690604 10.987553 8.474169 11.986266 10.933033 4.351073 4.353083 2.513320 2.513192 0.000000 C21H25NO2 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 0 298.2301999999998 AuxInfo=1/0/N:7,8,9,24,22,23,16,15,20,21,14,13,19,17,5,10,18,12,6,11,4,3,1,2/E:(1,2,3)(5,6)(9,10)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.2,14.2,17.3,18.3,20.3/rA:49OONCCCCCCCC3C3C3C3C3C3C2C3C2C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s1s5;s4;s4;s4;s2s6;s2;s11;s11;s12;s13;s14s15;s12;;s17s18;s18;s18;s20;s21;s22s23;s3;s5;s5;s6;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s1;s13;s14;s15;s16;s20;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2827580 0.0964091 0.0745066 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= 18915 NPrTT= 95845 LenC2= 14752 LenP2D= 44448. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 290 RedAO= T EigKep= 6.74D-04 NBF= 290 NBsUse= 290 1.00D-06 EigRej= -1.00D+00 NBFU= 290 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= 272 272 272 272 273 MxSgAt= 49 MxSgA2= 49. 1 Closed 1 0 1 -1018.57280449379 -1018.69576071208 -0.122956218287 -1018.95497855862 -0.259217846542 -1018.96724060238 -0.012262043764 -1018.99133509756 -0.024094495180 -1018.99548800120 -0.004152903637 -1018.99597441760 -0.000486416398 -1018.99601806865 -0.000043651050 -1018.99602290129 -0.000004832645 -1018.99614037079 -0.000117469498 -1018.99614068362 -0.000000312824 -1018.99614067438 0.000000009238 -1018.99614087691 -0.000000202536 -1018.99614088249 -0.000000005581 -1018.99614088304 -0.000000000546 -1018.99614088306 -0.000000000017 -1018.99614088308 -0.000000000024 -1018.99614088 17 1.013661866189e+03 -6.050850916178e+03 2.178376918350e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=902825962. IVT= 274912 IEndB= 274912 NGot= 939524096 MDV= 49019075 LenX= 49019075 LenY= 48934534 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= 42195 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= 49. Will process 50 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111111111111 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= 939523312 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=902565527. 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= 42195 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 150 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 147 vectors produced by pass 0 Test12= 1.77D-14 1.00D-09 XBig12= 7.53D+02 2.03D+01. AX will form 147 AO Fock derivatives at one time. 147 vectors produced by pass 1 Test12= 1.77D-14 1.00D-09 XBig12= 1.95D+02 3.00D+00. 147 vectors produced by pass 2 Test12= 1.77D-14 1.00D-09 XBig12= 1.16D+00 8.34D-02. 147 vectors produced by pass 3 Test12= 1.77D-14 1.00D-09 XBig12= 4.12D-04 2.08D-03. 88 vectors produced by pass 4 Test12= 1.77D-14 1.00D-09 XBig12= 8.71D-08 3.26D-05. 8 vectors produced by pass 5 Test12= 1.77D-14 1.00D-09 XBig12= 7.48D-12 2.63D-07. 2 vectors produced by pass 6 Test12= 1.77D-14 1.00D-09 XBig12= 1.90D-15 3.27D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 686 with 150 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 276.59 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 348.361 71.298 345.864 -5.946 1.777 135.534 591.596 162.565 673.917 -16.184 2.466 216.969 (Enter /mnt/data/applications/G09/g09/l716.exe) PT4888.300S 2017-10-23T09:15:23.000+02:00 -18.78893 -18.76604 -13.97573 -9.96657 -9.96019 -9.94924 -9.93946 -9.92963 -9.92677 -9.92519 -9.90855 -9.90764 -9.90747 -9.90737 -9.90728 -9.90713 -9.90690 -9.90509 -9.90414 -9.90109 -9.90047 -9.88295 -9.88199 -9.88152 -0.96851 -0.93171 -0.82444 -0.77997 -0.77777 -0.72483 -0.71287 -0.69643 -0.68853 -0.67522 -0.66280 -0.64226 -0.62304 -0.61728 -0.60881 -0.57241 -0.55370 -0.54522 -0.54223 -0.52601 -0.50297 -0.49116 -0.47863 -0.46552 -0.45356 -0.43399 -0.42746 -0.42219 -0.41492 -0.40481 -0.40368 -0.39456 -0.39135 -0.39029 -0.38532 -0.38141 -0.37371 -0.36712 -0.36149 -0.35268 -0.34211 -0.33366 -0.33207 -0.33161 -0.32773 -0.31853 -0.31496 -0.31344 -0.30850 -0.30383 -0.29249 -0.29077 -0.28278 -0.27768 -0.27635 -0.27538 -0.23953 -0.22947 -0.22708 -0.22702 -0.20401 -0.17770 -0.16940 -0.07213 -0.03698 -0.02816 -0.02066 0.01912 0.03126 0.05770 0.06011 0.07154 0.08398 0.09029 0.09558 0.10470 0.10573 0.10622 0.11489 0.11669 0.11943 0.12525 0.12888 0.13058 0.13545 0.13669 0.14132 0.14343 0.14974 0.15417 0.15606 0.15749 0.16062 0.16532 0.16879 0.17631 0.17829 0.17973 0.18119 0.18557 0.18872 0.20013 0.20224 0.20649 0.21114 0.21451 0.22329 0.22952 0.23173 0.23259 0.24345 0.24933 0.25895 0.26284 0.26542 0.27346 0.27749 0.28395 0.28611 0.29125 0.29545 0.30212 0.30424 0.31164 0.31590 0.31941 0.32459 0.33001 0.33382 0.34116 0.34599 0.35144 0.35910 0.36055 0.36615 0.36781 0.37497 0.37582 0.37711 0.38114 0.38267 0.38905 0.39307 0.39581 0.39837 0.40252 0.40528 0.41189 0.41289 0.41470 0.41935 0.42558 0.43656 0.44166 0.44462 0.44722 0.45457 0.45762 0.46398 0.47092 0.49073 0.49248 0.50265 0.51387 0.51862 0.52816 0.54452 0.55643 0.56574 0.58576 0.58778 0.60217 0.61065 0.61533 0.62558 0.63184 0.64910 0.66136 0.67167 0.67420 0.70515 0.71358 0.72022 0.74859 0.77788 0.79600 0.80800 0.81919 0.82284 0.84315 0.86785 0.88344 0.89276 0.90506 0.91094 0.91764 0.92606 0.93131 0.93785 0.94184 0.95349 0.95843 0.96587 0.97956 0.98227 0.99462 1.01211 1.02187 1.02596 1.04874 1.05023 1.06567 1.07044 1.07927 1.08423 1.08903 1.09558 1.11608 1.12252 1.13720 1.14841 1.15305 1.15569 1.18404 1.19587 1.21982 1.22394 1.23013 1.26402 1.27662 1.28044 1.28707 1.29797 1.30056 1.30649 1.34752 1.37377 1.47137 1.48744 1.53458 1.69706 1.80979 22.25199 22.41393 22.46963 22.47493 22.52307 22.55115 22.55312 22.58079 22.59460 22.60212 22.63503 22.64402 22.64869 22.65623 22.66075 22.67386 22.68019 22.72553 22.77111 22.78224 22.86529 31.52930 41.48923 41.56968 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 O O 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 H H H -0.456031 -0.258179 -0.323453 0.293441 -0.388800 -0.169666 -0.720635 -0.707850 -0.702796 -0.290109 0.216642 0.219750 -0.370346 -0.381979 -0.240400 -0.249774 -0.019166 0.365453 -0.088066 -0.399578 -0.399676 -0.223760 -0.220678 -0.247077 0.262111 0.191997 0.212718 0.228977 0.231888 0.205726 0.204744 0.210541 0.228253 0.209545 0.208398 0.213951 0.213699 0.239107 0.224905 0.346900 0.254789 0.248647 0.225695 0.229013 0.245970 0.244497 0.227173 0.224951 0.228537 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 O O N C C C C C C C C C C C C C C C C C C C C C -0.109132 -0.258179 -0.061342 0.293441 0.015915 0.059311 -0.078278 -0.059511 -0.066747 0.173903 0.216642 0.219750 -0.115556 -0.133332 -0.014705 -0.020760 -0.019166 0.365453 -0.088066 -0.153608 -0.155179 0.003413 0.004272 -0.018540 0.00000 9.12889502e-01 -8.01133699e-01 3.04265978e-01 3.48361236e+02 7.12978829e+01 3.45864105e+02 -5.94599572e+00 1.77678844e+00 1.35533861e+02 -11.6090 -6.1152 -0.0003 0.0005 0.0011 3.5703 10.6917 14.3107 15.9590 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 7.6477 13.9722 15.9142 23.9600 35.8529 44.7747 55.5580 81.2924 101.4523 116.1641 128.3533 132.2479 157.6890 181.9559 194.2618 216.5909 219.2262 225.0222 240.6556 255.2407 266.7580 302.3130 330.7102 331.7675 340.2292 400.0346 402.3843 403.8785 413.1382 438.3434 445.9518 483.8404 484.9186 497.6478 531.1390 537.6647 559.2986 573.1019 587.4500 618.1491 629.3500 688.3908 695.8418 702.4473 742.5725 756.9299 757.5463 772.9177 784.3216 843.2834 850.8791 855.0589 866.5923 886.5694 900.6589 920.6009 923.0182 937.5130 939.3592 945.2560 967.4398 975.2450 977.5662 981.0389 985.0569 994.8570 1016.4996 1022.0546 1023.4746 1042.2676 1062.3119 1072.8274 1077.1705 1097.2829 1139.9753 1149.3915 1171.6352 1173.1524 1176.0986 1185.8999 1195.7734 1210.0777 1223.0364 1231.2685 1242.4676 1252.5599 1271.2571 1290.8525 1309.9748 1328.6532 1343.4126 1353.0311 1367.2507 1368.2148 1371.0615 1374.0639 1395.9936 1401.9873 1430.9933 1433.4528 1446.5413 1447.3439 1456.2982 1461.0403 1465.8902 1471.8475 1475.8370 1479.7460 1488.3400 1495.7773 1499.7142 1570.6181 1574.3071 1595.8276 1611.3325 2238.9373 2851.9794 2968.0381 2974.4099 2981.9479 2990.8155 2997.4745 3017.0305 3063.1761 3066.5066 3066.8083 3069.2354 3076.3776 3085.8670 3093.0560 3125.3505 3133.0586 3133.6119 3146.3477 3148.2573 3156.6455 3163.7792 3168.1313 3174.2546 3414.8679 3580.2810 3.9821 4.8909 3.9064 3.4344 3.7986 3.7637 5.6464 4.4784 3.2069 3.1561 3.9682 3.8024 2.8022 1.9679 1.6466 3.3166 1.8747 2.6112 1.0393 1.1297 4.9154 4.8755 2.3979 2.8011 2.6593 3.0898 2.8430 4.1969 2.6693 2.8098 2.4713 3.1397 3.4157 5.3203 6.7339 3.5457 6.5494 4.4126 5.9672 6.6046 4.0429 5.8462 1.8086 1.6642 3.9572 2.1244 1.5394 1.7782 5.5032 5.5358 1.2491 1.6833 2.4925 1.9688 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