Gaussian 09 GINC-KIMIK2029 CBGUSER 000295638 EM64L-G09RevD.01 18-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 284.2267999999998 0 1 AuxInfo=1/0/N:23,21,22,17,18,16,20,9,7,15,6,10,12,11,19,13,8,14,4,5,3,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,10.3,13.3,14.3,15.3,16.3,17.3,18.3,20.3/rA:43ONNCC3CCC3CCC3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHH/rB:;;s2;s3s4;s4;s2;s5;s7s8;s2;s6;s10s11;s8;s3s13;s11;s12;s13;s14;s1s15;s16s19;s17;s18s21;s1;s4;s6;s6;s7;s7;s9;s9;s10;s10;s3;s15;s16;s17;s18;s20;s21;s22;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-20307.inp" -scrdir="/scratch/" chk=000295638.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 000295638 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 16 14 14 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 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 2 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 2 3 3 3 4 4 4 5 6 6 6 7 7 7 8 8 9 9 10 10 10 11 11 12 13 13 14 15 15 16 16 17 17 18 18 19 20 21 21 22 23 23 23 19 23 4 7 10 5 14 33 5 6 24 8 11 25 26 9 27 28 9 13 29 30 12 31 32 12 15 16 14 17 18 19 34 20 35 21 36 22 37 20 38 22 39 40 41 42 43 1.3788 1.4474 1.5089 1.5016 1.4997 1.412 1.4065 0.9991 1.4987 1.5439 1.1253 1.389 1.5011 1.1048 1.1162 1.5447 1.1111 1.111 1.483 1.439 1.1067 1.1127 1.5091 1.117 1.1149 1.4132 1.3951 1.3991 1.4397 1.4063 1.4092 1.4077 1.0869 1.3983 1.0904 1.385 1.0873 1.384 1.084 1.3994 1.0833 1.4192 1.0877 1.0892 1.0937 1.0936 1.0979 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 19 4 4 7 5 5 14 2 2 2 5 5 6 3 3 4 4 4 4 11 11 25 2 2 2 9 9 27 5 5 9 7 7 7 8 8 29 2 2 2 12 12 31 6 6 12 10 10 11 8 8 14 3 3 13 11 11 19 12 12 20 13 13 21 14 14 22 1 1 15 16 16 19 17 17 22 18 18 21 1 1 1 41 41 42 1 2 2 2 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 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 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 23 23 23 23 7 10 10 14 33 33 5 6 24 6 24 24 4 8 8 11 25 26 25 26 26 9 27 28 27 28 28 9 13 13 8 29 30 29 30 30 12 31 32 31 32 32 12 15 15 11 16 16 14 17 17 13 18 18 19 34 34 20 35 35 21 36 36 22 37 37 15 20 20 19 38 38 22 39 39 21 40 40 41 42 43 42 43 43 117.829 112.9413 110.2553 110.6544 107.8508 126.0109 126.1063 108.9484 106.1436 111.9152 112.3131 108.4169 109.1398 125.0993 109.5763 125.2676 110.9448 110.5767 109.0598 111.3425 108.5235 106.2365 109.6935 112.8616 107.969 109.6673 109.2263 107.3296 121.7373 107.8547 130.4045 109.8088 109.9887 109.7302 111.4196 109.2234 106.6098 112.6884 106.0458 112.8131 109.1047 108.8341 107.1238 120.15 119.6919 120.1538 121.8037 118.6746 119.5215 106.6468 134.3216 119.0316 108.067 130.0339 121.8984 118.9631 121.8174 119.2184 121.3038 119.8716 118.8245 118.8323 119.7702 121.3974 117.191 121.0183 121.7907 112.5503 125.5846 121.8647 118.1927 119.9948 121.8121 121.3894 120.0755 118.5351 121.6574 119.816 118.5266 110.3518 110.3436 101.7916 111.9577 110.9604 110.9972 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 23 23 19 19 19 7 7 7 10 10 10 4 4 4 10 10 10 4 4 4 7 7 7 14 14 33 33 5 5 33 33 2 2 6 6 24 24 2 2 2 5 5 5 24 24 24 3 3 4 4 4 4 25 25 26 26 2 2 2 27 27 27 28 28 28 5 5 5 13 13 13 5 5 9 9 2 2 31 31 32 32 6 6 15 15 6 6 12 12 10 10 11 11 8 8 17 17 8 8 14 14 3 3 13 13 11 11 34 34 12 12 35 35 13 13 36 36 14 14 37 37 1 1 15 15 17 17 39 39 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 21 21 21 21 19 19 23 23 23 4 4 4 4 4 4 7 7 7 7 7 7 10 10 10 10 10 10 5 5 5 5 14 14 14 14 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 8 8 8 8 11 11 11 11 11 11 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 13 13 13 13 12 12 12 12 12 12 12 12 12 12 15 15 15 15 16 16 16 16 14 14 14 14 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 20 20 20 20 22 22 22 22 15 20 41 42 43 5 6 24 5 6 24 9 27 28 9 27 28 12 31 32 12 31 32 4 8 4 8 13 18 13 18 3 8 3 8 3 8 11 25 26 11 25 26 11 25 26 9 13 9 13 12 15 12 15 12 15 8 29 30 8 29 30 8 29 30 7 29 30 7 29 30 14 17 14 17 11 16 11 16 11 16 10 16 10 16 19 34 19 34 20 35 20 35 3 18 3 18 21 36 21 36 22 37 22 37 1 20 1 20 19 38 19 38 22 39 22 39 21 40 21 40 16 38 16 38 18 40 18 40 -179.2365 0.9752 61.7096 -62.5459 179.5624 -44.6702 -165.82 75.2086 -169.0358 69.8145 -49.1569 65.9433 -56.6622 -175.1245 -169.9098 67.4848 -50.9775 -46.2967 -165.5959 77.4452 -171.9677 68.7332 -48.2257 -178.0782 -0.7036 3.8843 -178.741 0.5902 -179.7257 178.6252 -1.6907 -169.4833 13.5466 -52.1821 130.8478 68.495 -108.4751 -57.33 178.6185 62.1514 -176.2902 59.6583 -56.8087 63.4505 -60.601 -177.068 179.9193 0.5318 -2.7114 177.901 24.5679 -156.1893 148.1818 -32.5754 -95.2343 84.0085 -50.6492 -173.6099 69.415 73.8317 -49.1291 -166.1041 -168.8036 68.2357 -48.7394 21.0262 143.1392 -99.3457 -159.7393 -37.6263 79.8887 -0.1596 179.8415 -179.4756 0.5255 11.5075 -168.6661 129.0146 -51.1589 -114.4102 65.4163 -1.0367 179.1382 179.724 -0.1011 -179.1893 0.4119 0.0535 179.6547 -179.6375 0.4402 0.1931 -179.7292 -0.2689 -179.984 179.7303 0.0151 179.9744 -0.1136 -0.0244 179.8876 -179.6488 0.396 -0.0025 -179.9577 -179.8944 -0.0971 0.4938 -179.7088 -0.2313 179.9867 179.6918 -0.0902 0.022 179.9578 -179.8884 0.0473 -0.0004 -179.9631 179.9544 -0.0082 179.9534 -0.2688 0.1836 179.9614 -0.0095 179.9535 -179.9463 0.0168 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 258 258 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 43 43 43 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= 15931 NPrTT= 81546 LenC2= 13298 LenP2D= 42125. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 270 RedAO= T EigKep= 4.46D-04 NBF= 270 NBsUse= 270 1.00D-06 EigRej= -1.00D+00 NBFU= 270 Using GEDIIS/GDIIS optimizer. local minimum Step number 6 out of a maximum of 258 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00283 0.00632 0.00767 0.01046 0.01110 0.01225 0.01243 0.01330 0.01525 0.01590 0.01631 0.01730 0.01753 0.01796 0.01962 0.01982 0.02032 0.02035 0.02055 0.02077 0.02078 0.02096 0.02107 0.02113 0.02126 0.02154 0.02187 0.02436 0.02936 0.03719 0.04178 0.04510 0.04611 0.04993 0.05441 0.05723 0.06029 0.06445 0.06605 0.08469 0.08870 0.08993 0.09125 0.09387 0.09860 0.10036 0.10592 0.10777 0.11639 0.15174 0.15707 0.15991 0.15998 0.16000 0.16000 0.16000 0.16000 0.16005 0.16041 0.16075 0.16390 0.16708 0.17831 0.20264 0.21935 0.22054 0.22526 0.22784 0.23229 0.23877 0.23937 0.24381 0.24561 0.24765 0.25698 0.26057 0.27252 0.27542 0.29779 0.29901 0.30730 0.31015 0.31362 0.31775 0.31940 0.31968 0.32063 0.32296 0.32330 0.32488 0.32552 0.32948 0.33165 0.33445 0.33938 0.34395 0.34501 0.34803 0.34925 0.35088 0.35143 0.35172 0.35344 0.35641 0.35860 0.37521 0.39182 0.40332 0.41315 0.41350 0.41616 0.42458 0.42513 0.43932 0.44395 0.44952 0.45516 0.46168 0.46792 0.47019 0.48382 0.49219 0.51805 RFO step: Lambda=-4.15665071D-07. 1 2 0.00088774 0.00000093 0.00000149 0.00000145 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 2.65831 2.76559 2.81965 2.80862 2.79467 2.65770 2.65035 1.92253 2.84517 2.92880 2.12741 2.62806 2.87469 2.09472 2.09152 2.92079 2.11797 2.09032 2.84708 2.73963 2.09358 2.09366 2.87940 2.09214 2.12598 2.68842 2.66663 2.66892 2.72803 2.68245 2.66590 2.67164 2.07043 2.66827 2.07397 2.66360 2.07114 2.66696 2.07112 2.67755 2.06709 2.69463 2.07087 2.07080 2.09327 2.09354 2.07868 2.04820 1.99437 1.93686 1.94986 1.90176 2.19010 2.19113 1.90051 1.88296 1.92511 1.96653 1.90551 1.88319 2.16888 1.91108 2.20322 1.94318 1.92840 1.87905 1.91459 1.92214 1.87498 1.94524 1.94251 1.87579 1.90523 1.92010 1.87346 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0.00029 0.00000 0.00013 0.00017 -0.00016 -0.00012 -0.00013 -0.00008 0.00016 0.00021 0.00084 0.00012 0.00075 0.00003 -0.00015 -0.00009 -0.00003 0.00003 -0.00090 -0.00056 0.00001 0.00035 0.00008 0.00016 0.00004 0.00012 -0.00016 0.00013 -0.00021 0.00008 0.00000 -0.00007 -0.00006 -0.00014 -0.00004 0.00018 -0.00037 -0.00015 0.00009 -0.00021 -0.00001 -0.00030 0.00003 -0.00019 0.00010 -0.00011 2.65815 2.76574 2.81983 2.80865 2.79502 2.65781 2.65034 1.92257 2.84519 2.92866 2.12740 2.62802 2.87462 2.09475 2.09161 2.92081 2.11790 2.09032 2.84688 2.73965 2.09363 2.09374 2.87940 2.09216 2.12581 2.68845 2.66664 2.66881 2.72792 2.68256 2.66605 2.67185 2.07039 2.66842 2.07398 2.66352 2.07119 2.66683 2.07117 2.67757 2.06706 2.69482 2.07087 2.07083 2.09325 2.09350 2.07872 2.04895 1.99408 1.93626 1.94965 1.90174 2.19021 2.19108 1.90052 1.88305 1.92494 1.96642 1.90573 1.88314 2.16919 1.91102 2.20297 1.94350 1.92803 1.87943 1.91479 1.92194 1.87463 1.94504 1.94251 1.87587 1.90535 1.91999 1.87357 2.11276 1.87237 2.29803 1.89962 1.90671 1.90880 1.94235 1.93592 1.87001 1.97130 1.88503 1.93865 1.91309 1.89508 1.85722 2.09316 2.10086 2.08909 2.11659 2.09239 2.07391 1.86806 2.34085 2.07427 1.87157 2.27619 2.13543 2.10909 2.10879 2.06531 2.12760 2.08182 2.07376 2.07774 2.10415 2.10129 2.05108 2.12389 2.10821 2.01400 2.17557 2.09361 2.07305 2.09007 2.12007 2.11370 2.08984 2.07965 2.11416 2.08501 2.08402 1.94462 1.94468 1.83544 1.91091 1.91347 1.91332 -3.13941 0.00469 1.06880 -1.07104 3.14054 -0.72150 -2.86095 1.36936 -2.94424 1.19950 -0.85338 1.13154 -0.99990 -3.04675 -2.93580 1.21594 -0.83091 -0.84621 -2.96486 1.28790 -3.09302 1.07152 -0.95891 3.13363 -0.00366 0.01019 -3.12710 0.00077 3.14151 3.12420 -0.01825 -2.97476 0.16181 -0.88636 2.25021 1.20569 -1.94093 -0.93346 -3.06574 1.17520 -3.03194 1.11896 -0.92329 1.14620 -0.98609 -3.02833 -3.13098 0.00499 0.01502 -3.13220 0.38006 -2.77414 2.51997 -0.63423 -1.70348 1.42550 -0.86616 -2.99021 1.25130 1.28658 -0.83747 -2.87914 -2.94497 1.21416 -0.82751 0.32951 2.43172 -1.77130 -2.80490 -0.70269 1.37748 -0.00443 -3.14140 3.13072 -0.00625 0.26220 -2.90544 2.36490 -0.80274 -1.89613 1.21941 -0.04074 3.12664 3.11338 -0.00243 -3.12378 0.01542 0.00524 -3.13875 -3.11853 0.02628 -0.00235 -3.14072 0.00224 -3.13858 3.14004 -0.00078 3.13771 -0.00642 0.00116 3.14023 -3.14109 0.00161 -0.00047 -3.14096 3.14072 -0.00326 0.00147 3.14067 0.00431 -3.13667 -3.14049 0.00172 -0.00033 3.14033 -3.13940 0.00127 0.00134 -3.14034 -3.14136 0.00016 3.13749 -0.00473 -0.00148 3.13949 -0.00097 3.14071 3.14155 0.00004 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000148 0.000024 0.005634 0.000888 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -8.871213e-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 1 1 2 2 2 3 3 3 4 4 4 5 6 6 6 7 7 7 8 8 9 9 10 10 10 11 11 12 13 13 14 15 15 16 16 17 17 18 18 19 20 21 21 22 23 23 23 19 23 4 7 10 5 14 33 5 6 24 8 11 25 26 9 27 28 9 13 29 30 12 31 32 12 15 16 14 17 18 19 34 20 35 21 36 22 37 20 38 22 39 40 41 42 43 1.4067 1.4635 1.4921 1.4863 1.4789 1.4064 1.4025 1.0174 1.5056 1.5499 1.1258 1.3907 1.5212 1.1085 1.1068 1.5456 1.1208 1.1061 1.5066 1.4497 1.1079 1.1079 1.5237 1.1071 1.125 1.4227 1.4111 1.4123 1.4436 1.4195 1.4107 1.4138 1.0956 1.412 1.0975 1.4095 1.096 1.4113 1.096 1.4169 1.0939 1.4259 1.0959 1.0958 1.1077 1.1079 1.1 -DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 19 4 4 7 5 5 14 2 2 2 5 5 6 3 3 4 4 4 4 11 11 25 2 2 2 9 9 27 5 5 9 7 7 7 8 8 29 2 2 2 12 12 31 6 6 12 10 10 11 8 8 14 3 3 13 11 11 19 12 12 20 13 13 21 14 14 22 1 1 15 16 16 19 17 17 22 18 18 21 1 1 1 41 41 42 1 2 2 2 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 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 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 23 23 23 23 7 10 10 14 33 33 5 6 24 6 24 24 4 8 8 11 25 26 25 26 26 9 27 28 27 28 28 9 13 13 8 29 30 29 30 30 12 31 32 31 32 32 12 15 15 11 16 16 14 17 17 13 18 18 19 34 34 20 35 35 21 36 36 22 37 37 15 20 20 19 38 38 22 39 39 21 40 40 41 42 43 42 43 43 117.3534 114.2687 110.9737 111.7188 108.9629 125.4833 125.5423 108.8909 107.8857 110.3009 112.6737 109.1779 107.8989 124.2677 109.4968 126.2352 111.3363 110.4894 107.6617 109.6978 110.1308 107.4284 111.4539 111.2975 107.475 109.1616 110.0135 107.3414 121.042 107.275 131.6821 108.8394 109.2408 109.37 111.2836 110.9122 107.1596 112.9502 108.0122 111.0883 109.6161 108.5607 106.4023 119.9303 120.376 119.69 121.278 119.883 118.8222 107.0346 134.1196 118.8454 107.2293 130.4199 122.3507 120.8492 120.8106 118.3401 121.9102 119.2757 118.8139 119.0454 120.573 120.3814 117.52 121.7031 120.7769 115.4032 124.6393 119.9573 118.7703 119.7579 121.4718 121.1091 119.7272 119.1636 121.1293 119.4532 119.4175 111.4231 111.4246 105.16 109.4732 109.6392 109.6298 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 23 23 19 19 19 7 7 7 10 10 10 4 4 4 10 10 10 4 4 4 7 7 7 14 14 33 33 5 5 33 33 2 2 6 6 24 24 2 2 2 5 5 5 24 24 24 3 3 4 4 4 4 25 25 26 26 2 2 2 27 27 27 28 28 28 5 5 5 13 13 13 5 5 9 9 2 2 31 31 32 32 6 6 15 15 6 6 12 12 10 10 11 11 8 8 17 17 8 8 14 14 3 3 13 13 11 11 34 34 12 12 35 35 13 13 36 36 14 14 37 37 1 1 15 15 17 17 39 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 21 21 21 19 19 23 23 23 4 4 4 4 4 4 7 7 7 7 7 7 10 10 10 10 10 10 5 5 5 5 14 14 14 14 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 8 8 8 8 11 11 11 11 11 11 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 13 13 13 13 12 12 12 12 12 12 12 12 12 12 15 15 15 15 16 16 16 16 14 14 14 14 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 20 20 20 20 22 22 22 15 20 41 42 43 5 6 24 5 6 24 9 27 28 9 27 28 12 31 32 12 31 32 4 8 4 8 13 18 13 18 3 8 3 8 3 8 11 25 26 11 25 26 11 25 26 9 13 9 13 12 15 12 15 12 15 8 29 30 8 29 30 8 29 30 7 29 30 7 29 30 14 17 14 17 11 16 11 16 11 16 10 16 10 16 19 34 19 34 20 35 20 35 3 18 3 18 21 36 21 36 22 37 22 37 1 20 1 20 19 38 19 38 22 39 22 39 21 40 21 40 16 38 16 38 18 40 18 -179.8397 0.3094 61.1862 -61.4055 179.8957 -41.2928 -163.8778 78.495 -168.7059 68.7091 -48.9181 64.8051 -57.3165 -174.5823 -168.1652 69.7133 -47.5525 -48.4084 -169.8111 73.8527 -177.2016 61.3958 -54.9404 179.4787 -0.3379 0.6573 -179.1594 0.1513 180.056 178.9719 -1.1234 -170.5586 9.2271 -50.9053 128.8804 68.9594 -111.2549 -53.5192 -175.6775 67.2872 -173.7527 64.089 -52.9463 65.6467 -56.5117 -173.5469 -179.306 0.3811 0.8818 -179.431 21.8314 -158.8744 144.4463 -36.2595 -97.5155 81.7787 -49.6203 -171.3095 71.6933 73.7258 -47.9634 -164.9606 -168.7325 69.5784 -47.4188 18.8771 139.3142 -101.4892 -160.7229 -40.2858 78.9108 -0.2822 -180.0236 179.3589 -0.3825 14.9484 -166.5611 135.4397 -46.0698 -108.718 69.7724 -2.3344 179.1595 178.3666 -0.1395 -178.9866 0.8735 0.3093 -179.8306 -178.6714 1.5104 -0.144 -179.9622 0.08 -179.8341 179.868 -0.0461 179.7862 -0.3625 0.0685 179.9197 -179.9197 0.1244 -0.0275 -179.9834 179.9454 -0.1962 0.0819 179.9403 0.2559 -179.7252 -179.925 0.0938 -0.0192 179.9318 -179.8708 0.0802 0.0786 -179.9387 -179.9652 0.0176 179.7601 -0.259 -0.0844 179.8964 -0.057 179.9602 179.9917 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 284.2267999999998 AuxInfo=1/0/N:23,21,22,17,18,16,20,9,7,15,6,10,12,11,19,13,8,14,4,5,3,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,10.3,13.3,14.3,15.3,16.3,17.3,18.3,20.3/rA:43ONNCC3CCC3CCC3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHH/rB:;;s2;s3s4;s4;s2;s5;s7s8;s2;s6;s10s11;s8;s3s13;s11;s12;s13;s14;s1s15;s16s19;s17;s18s21;s1;s4;s6;s6;s7;s7;s9;s9;s10;s10;s3;s15;s16;s17;s18;s20;s21;s22;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.393841 0.000000 7.697119 3.802112 0.000000 6.057827 1.508868 2.583276 0.000000 7.310217 2.447705 1.412006 1.498672 0.000000 4.820004 2.440408 3.121238 1.543860 2.527137 0.000000 7.847703 1.501636 4.177353 2.509568 2.791811 3.802093 0.000000 8.494469 2.821957 2.288509 2.564972 1.388971 3.711929 2.477496 0.000000 8.769722 2.490888 3.700988 3.035171 2.509061 4.260731 1.544742 1.482954 0.000000 5.668432 1.499655 5.029646 2.468281 3.772002 2.962628 2.468305 4.281358 3.822501 0.000000 3.611474 2.849982 4.559538 2.508725 3.845327 1.501110 4.323462 4.937010 5.173411 2.553936 0.000000 4.159327 2.504468 5.303996 2.828498 4.294566 2.526161 3.821914 5.141322 4.994922 1.509135 1.413210 0.000000 9.515539 4.236137 2.303655 3.740156 2.285964 4.701246 3.865194 1.439009 2.652605 5.694215 6.073763 6.456798 0.000000 9.055176 4.673950 1.406459 3.727355 2.278029 4.400784 4.681694 2.308785 3.768832 6.045593 5.861873 6.515810 1.439705 0.000000 2.317631 4.240735 5.461360 3.778197 5.000400 2.504853 5.718458 6.180668 6.524532 3.828658 1.395099 2.433967 7.204241 6.805536 0.000000 3.705832 3.789929 6.669515 4.208631 5.686782 3.806252 4.967430 6.510823 6.250817 2.502275 2.429678 1.399133 7.845498 7.905127 2.803447 0.000000 10.886584 5.416408 3.623932 5.099296 3.678045 6.070880 4.799533 2.622226 3.385020 6.879026 7.431962 7.750791 1.406261 2.452624 8.574960 9.126412 0.000000 10.051249 6.076653 2.552201 5.066277 3.661969 5.587946 6.066388 3.656951 5.069297 7.433569 7.064971 7.827595 2.490522 1.409195 7.878692 9.205483 2.866982 0.000000 1.378776 5.090811 6.797214 4.889882 6.232599 3.792585 6.521813 7.351535 7.515956 4.295311 2.414550 2.786692 8.467219 8.146703 1.407732 2.400559 9.831259 9.253297 0.000000 2.470811 4.935811 7.336347 5.086701 6.542432 4.323299 6.231118 7.515201 7.422212 3.803401 2.822256 2.438440 8.768730 8.648594 2.453576 1.398340 10.097396 9.865066 1.399409 0.000000 11.699252 6.623938 4.159535 6.105927 4.617856 6.943035 6.115190 3.809705 4.743130 8.088153 8.378918 8.846526 2.402950 2.773208 9.417544 10.239390 1.384965 2.447767 10.735098 11.124890 0.000000 11.321074 6.899515 3.742651 6.090061 4.609234 6.737099 6.647061 4.208587 5.433752 8.325357 8.218053 8.877749 2.802411 2.384079 9.109319 10.272194 2.445380 1.384027 10.475539 11.019047 1.419228 0.000000 1.447409 7.480472 9.081525 7.297332 8.620847 6.152337 8.886433 9.765182 9.921620 6.557842 4.830222 5.081411 10.849765 10.445480 3.658857 4.267717 12.217742 11.470294 2.420598 2.872382 13.076248 12.734591 0.000000 6.080464 2.193238 2.945859 1.125259 2.139576 2.188356 2.930200 3.201314 3.676205 2.672273 2.786179 2.974835 4.270971 4.133938 3.939926 4.210815 5.616545 5.393042 4.931098 5.064900 6.560245 6.464539 7.260771 0.000000 4.851065 3.420243 2.861822 2.191557 2.792656 1.104768 4.658300 4.124401 4.963001 3.955494 2.163550 3.393655 4.847801 4.216106 2.675037 4.554234 6.229120 5.219145 4.055530 4.840506 6.913098 6.483730 6.256946 2.532856 0.000000 5.181396 2.684059 3.332709 2.180553 2.751556 1.116178 3.992898 3.693076 4.186135 3.410275 2.136300 3.071044 4.608368 4.411338 2.967669 4.299762 5.886073 5.563003 4.228704 4.789024 6.755524 6.616446 6.510929 3.109542 1.776495 0.000000 8.169279 2.187683 4.321906 2.788019 3.064290 4.245696 1.111125 2.844431 2.185443 2.824880 4.715754 4.167938 4.096494 4.828302 6.085508 5.240832 5.010394 6.162614 6.846125 6.511121 6.264849 6.752403 9.178434 2.777003 4.966996 4.671799 0.000000 8.195509 2.125662 5.248066 3.448300 3.851099 4.559448 1.110952 3.426594 2.179607 2.617496 4.836157 4.078307 4.767164 5.700938 6.205301 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8.866168 2.505649 3.714859 3.058599 2.522869 4.289050 1.545614 1.506610 0.000000 5.767334 1.478875 5.000019 2.448079 3.753486 2.973281 2.454133 4.280057 3.818319 0.000000 3.697750 2.862394 4.581253 2.536099 3.879911 1.521221 4.333206 4.963079 5.196819 2.568378 0.000000 4.243952 2.503219 5.316985 2.848057 4.316636 2.549051 3.824316 5.161817 5.003714 1.523715 1.422652 0.000000 9.617571 4.252542 2.291384 3.755522 2.287639 4.697144 3.888688 1.449749 2.697522 5.697958 6.091052 6.476999 0.000000 9.167360 4.680307 1.402506 3.735181 2.286244 4.388593 4.692319 2.326370 3.813169 6.037431 5.878384 6.534258 1.443611 0.000000 2.384098 4.268924 5.520716 3.831127 5.065163 2.544868 5.743468 6.227764 6.563365 3.856663 1.411120 2.450283 7.241025 6.848166 0.000000 3.758131 3.802712 6.700832 4.245481 5.724967 3.837372 4.987260 6.545174 6.267715 2.541803 2.440475 1.412332 7.880521 7.939810 2.802489 0.000000 10.987511 5.452228 3.625299 5.130106 3.692727 6.076860 4.847821 2.642344 3.441475 6.903254 7.457522 7.783133 1.419492 2.465001 8.614877 9.172537 0.000000 10.150129 6.082843 2.554005 5.070581 3.670955 5.564722 6.082201 3.677883 5.120540 7.423219 7.071847 7.840745 2.500742 1.410735 7.909706 9.234478 2.883789 0.000000 1.406718 5.143635 6.872282 4.967013 6.315049 3.849907 6.575376 7.418048 7.571535 4.364090 2.456829 2.840817 8.523312 8.206704 1.413773 2.434569 9.890321 9.300329 0.000000 2.500465 4.963811 7.391079 5.142910 6.601714 4.366073 6.263744 7.562682 7.451577 3.855139 2.844949 2.469134 8.812860 8.696909 2.450904 1.411990 10.147947 9.905230 1.416896 0.000000 11.812928 6.677818 4.181554 6.153175 4.654308 6.959213 6.183283 3.854576 4.824057 8.129276 8.418532 8.896618 2.438131 2.800470 9.470899 10.303761 1.409518 2.470985 10.806726 11.192387 0.000000 11.436794 6.942240 3.770061 6.129071 4.646034 6.744341 6.701405 4.253860 5.512011 8.353159 8.252649 8.921980 2.835494 2.412843 9.161966 10.331492 2.469195 1.411295 10.544856 11.084742 1.425936 0.000000 1.463486 7.552837 9.215942 7.410299 8.747020 6.254416 8.955561 9.866417 9.996610 6.637466 4.907142 5.147278 10.947135 10.559637 3.721994 4.298159 12.313918 11.577049 2.452041 2.887655 13.190736 12.856887 0.000000 6.218677 2.158543 2.951030 1.125776 2.155876 2.177590 2.932195 3.245004 3.716228 2.631223 2.811182 2.994374 4.316936 4.163887 3.997681 4.256351 5.682871 5.418873 5.021614 5.136341 6.641738 6.532173 7.389261 0.000000 4.946771 3.431672 2.899836 2.198517 2.844118 1.108479 4.665973 4.175377 5.021244 3.935034 2.163231 3.389270 4.887771 4.248547 2.706673 4.554751 6.280212 5.238831 4.090779 4.856887 6.974462 6.535671 6.351740 2.492845 0.000000 5.285171 2.732397 3.248344 2.160528 2.712536 1.106783 3.999638 3.650148 4.190809 3.466118 2.167486 3.123693 4.530245 4.318248 3.006999 4.360744 5.815843 5.455213 4.291469 4.850864 6.687719 6.535869 6.620470 3.079833 1.785668 0.000000 8.295589 2.162213 4.274857 2.773039 3.021648 4.246385 1.120784 2.840411 2.186841 2.817743 4.742927 4.197970 4.110444 4.819944 6.133989 5.301165 5.055746 6.159177 6.935652 6.587484 6.326440 6.793285 9.289235 2.772322 4.951121 4.666183 0.000000 8.236934 2.102353 5.225810 3.425516 3.831555 4.553644 1.106149 3.439732 2.186946 2.576929 4.814276 4.038975 4.805362 5.721144 6.192389 4.988049 5.613405 7.101181 6.847216 6.338397 6.996659 7.636221 9.129345 3.844020 5.512844 4.666780 1.794095 0.000000 9.894539 3.448440 4.396311 3.996002 3.353545 5.328232 2.178276 2.170024 1.107876 4.623666 6.216940 5.928633 2.964098 4.246435 7.600965 7.140487 3.323989 5.426142 8.578455 8.383696 4.711513 5.594278 10.997202 4.475623 6.006970 5.283217 2.433894 2.580010 0.000000 8.934133 2.851824 4.275982 3.592673 3.137261 4.532367 2.179979 2.165400 1.107918 4.114649 5.381108 5.199004 3.166569 4.312716 6.690912 6.407090 3.732920 5.560976 7.667242 7.551128 5.099165 5.865435 10.044304 4.442233 5.353072 4.179423 3.090844 2.440130 1.783015 0.000000 6.242758 2.103647 5.861339 3.388879 4.539118 3.861682 2.691771 4.813322 4.036284 1.107112 3.363168 2.163345 6.258771 6.781112 4.542007 2.751403 7.344481 8.185286 4.850140 4.121835 8.644278 9.010372 6.964813 3.692412 4.895612 4.135682 3.214001 2.340636 4.757831 4.127909 0.000000 6.204091 2.156387 5.293569 2.841649 4.102608 3.613202 2.695531 4.636587 4.189620 1.125019 3.211668 2.163023 6.020480 6.333599 4.416432 2.901482 7.214438 7.697111 4.823821 4.211627 8.423676 8.632815 6.994069 2.575089 4.400902 4.309061 2.594546 2.845276 4.813180 4.708934 1.787396 0.000000 7.364790 4.273447 1.017361 2.874937 2.161955 3.025391 4.872495 3.260943 4.632454 5.304168 4.434086 5.359975 3.276058 2.158916 5.163182 6.677321 4.554415 2.919060 6.531819 7.199234 4.939807 4.284864 8.774109 3.061742 2.459547 3.302572 4.941414 5.940253 5.355653 5.176908 6.255670 5.564706 0.000000 2.555765 4.915112 5.420819 4.222603 5.234888 2.766635 6.378707 6.464672 7.010933 4.750109 2.185276 3.450338 7.300580 6.723252 1.095623 3.897891 8.663509 7.637983 2.160959 3.432411 9.381702 8.930535 4.015795 4.426558 2.544837 3.092243 6.773884 6.937671 8.066504 7.128290 5.489592 5.314258 4.915247 0.000000 4.657135 4.159153 7.407648 4.862649 6.315482 4.717769 5.100687 6.982776 6.490865 2.732669 3.434967 2.171439 8.380357 8.584746 3.899980 1.097496 9.611064 9.925287 3.425706 2.166097 10.815535 10.955401 4.953106 4.822923 5.504644 5.217920 5.356837 4.891720 7.257307 6.627819 2.599559 2.894520 7.478330 4.995340 0.000000 11.491979 5.609770 4.481998 5.571514 4.260260 6.610436 4.781710 2.987796 3.290922 7.026459 7.892310 8.049837 2.190617 3.467424 9.121749 9.397044 1.095999 3.979727 10.330569 10.461859 2.179578 3.462099 12.766170 6.157495 6.963875 6.313269 5.035101 5.369037 2.914836 3.453153 7.316799 7.339603 5.461243 9.271257 9.729227 0.000000 10.039945 6.648752 2.899220 5.469224 4.222043 5.756799 6.822808 4.518162 6.007710 7.899155 7.234901 8.141970 3.499162 2.194637 7.912518 9.497450 3.979763 1.095991 9.310559 10.038288 3.466334 2.185383 11.483071 5.717310 5.227066 5.713914 6.860638 7.877434 6.390209 6.464556 8.742336 8.151396 2.877297 7.513389 10.263758 5.075675 0.000000 2.796590 5.929291 8.476595 6.196351 7.667773 5.459733 7.157873 8.596827 8.403850 4.714958 3.938634 3.451656 9.872716 9.782680 3.451613 2.173349 11.196751 10.995820 2.196006 1.093859 12.263334 12.173512 2.590619 6.143187 5.933689 5.922666 7.453670 7.127996 9.302815 8.481662 4.829852 4.976762 8.278298 4.345266 2.483898 11.476536 11.123512 0.000000 12.870202 7.611516 5.276415 7.183801 5.696338 8.012869 7.005196 4.789619 5.581375 9.065551 9.459631 9.893678 3.433392 3.896114 10.527081 11.293879 2.172448 3.452675 11.855022 12.213578 1.095860 2.181090 14.243014 7.679283 8.057321 7.700194 7.147174 7.736374 5.320738 5.777574 9.514483 9.356047 6.031055 10.444640 11.767411 2.507236 4.357558 13.277817 0.000000 12.258684 8.013658 4.700633 7.145969 5.683065 7.682554 7.793954 5.347898 6.602561 9.413609 9.198185 9.931770 3.931115 3.410805 10.034851 11.336266 3.452612 2.171052 11.432524 12.038422 2.183824 1.095820 13.695824 7.511134 7.383109 7.466709 7.860626 8.730519 6.650985 6.934317 10.090287 9.682490 5.076940 9.725340 11.990026 4.354637 2.510970 13.130234 2.498189 0.000000 2.133787 7.598929 9.594273 7.656108 9.006729 6.532698 8.968883 10.024448 10.015868 6.633865 5.137497 5.199828 11.163189 10.898478 4.090270 4.225636 12.491576 11.974181 2.775766 2.874108 13.434116 13.199426 1.107710 7.743583 6.792016 6.779231 9.391952 9.021048 11.014596 9.963136 6.788743 7.080886 9.248968 4.512905 4.748289 12.865050 11.962386 2.384566 14.459603 14.073911 0.000000 2.133914 7.669586 9.447795 7.541084 8.940207 6.542899 9.007655 10.071385 10.161474 6.625720 5.140969 5.201032 11.195467 10.822439 4.092955 4.224098 12.581727 11.869588 2.777412 2.873198 13.487227 13.164571 1.107852 7.366899 6.639146 7.059757 9.222016 9.165703 11.108892 10.304995 6.972653 6.808742 9.005867 4.516150 4.745268 13.022524 11.781332 2.382631 14.549389 14.020109 1.809020 0.000000 2.047866 8.470307 9.839872 8.219237 9.490744 6.971491 9.901777 10.653248 10.877390 7.637015 5.729410 6.127138 11.659187 11.175768 4.431803 5.364498 13.026417 12.109967 3.330075 3.960931 13.830878 13.413095 1.099990 8.204279 6.942594 7.293001 10.241482 10.124308 11.899342 10.913444 8.002803 8.006770 9.320785 4.484462 6.049728 13.531422 11.934138 3.684282 14.888033 14.200657 1.804452 1.804463 0.000000 0.7216375 0.1104386 0.0973832 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= 255 255 256 258 258 MxSgAt= 43 MxSgA2= 43. 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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= 15931 NPrTT= 81546 LenC2= 13244 LenP2D= 41929. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 270 RedAO= T EigKep= 4.62D-04 NBF= 270 NBsUse= 270 1.00D-06 EigRej= -1.00D+00 NBFU= 270 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= 258 258 258 258 258 MxSgAt= 43 MxSgA2= 43. 1 Closed 1 0 1 -957.228895073160 -957.326822307715 -0.097927234555 -957.492434485271 -0.165612177555 -956.997584583867 0.494849901404 -957.507649602613 -0.510065018746 -957.563782710729 -0.056133108115 -957.564342835537 -0.000560124808 -957.564403471448 -0.000060635911 -957.564409694494 -0.000006223046 -957.564357302185 0.000052392309 -957.564357530738 -0.000000228553 -957.564357638491 -0.000000107753 -957.564357822793 -0.000000184302 -957.564357837162 -0.000000014369 -957.564357837707 -0.000000000546 -957.564357837733 -0.000000000025 -957.564357837743 -0.000000000010 -957.564357838 17 9.533886357313e+02 -5.814394902587e+03 2.110111754189e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=679441101. IVT= 240576 IEndB= 240576 NGot= 939524096 MDV= 270034116 LenX= 270034116 LenY= 269960775 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= 36585 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.30147089e+00 -1.38900962e-01 -5.34110005e-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 8 7 7 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 -0.004857321 0.011227380 0.001629264 -0.000485822 -0.004392760 -0.015995716 0.011020166 -0.021516137 0.008104883 -0.000826318 -0.001025856 0.007482108 0.003964637 -0.000260429 -0.002371038 0.007929603 0.001656108 0.006625659 -0.001517230 0.000574100 0.012316110 -0.000908792 0.007716932 -0.003209936 -0.001025956 -0.011208441 0.006622581 0.009822980 -0.004560614 0.012933538 0.003714001 0.002776112 -0.001580857 0.003350190 -0.003983839 0.000453219 -0.010236623 0.007874736 -0.002783356 -0.002820313 0.003804881 -0.002193365 -0.002622736 -0.008470675 -0.001278861 -0.001145042 -0.004049677 -0.001223142 -0.006380043 -0.011441261 0.002036525 -0.018902782 -0.000126205 -0.003009932 0.008008981 0.011015969 0.001899301 -0.004372420 -0.002073896 -0.000214076 0.013004413 0.007506558 -0.000005456 0.018403142 -0.000559185 0.003292029 0.002784576 0.013205131 0.002163801 -0.002680257 -0.001366464 0.001720307 -0.001978346 0.001979994 -0.002103167 0.002921966 -0.001892053 -0.005967168 -0.000876080 0.001570739 -0.004559726 -0.001140384 0.003019815 -0.001178981 -0.000001413 -0.001046830 -0.001029062 -0.001509092 -0.002517369 -0.002449863 0.000672995 0.002643731 -0.005069550 0.002946786 -0.001197290 -0.003365950 -0.007903864 0.013763289 -0.004860573 0.000272823 0.004791483 0.000403005 -0.000209166 -0.004621560 -0.000772827 0.002670630 -0.005275151 0.001930279 -0.000627702 0.007900705 -0.002289429 -0.007064118 -0.001485790 -0.000448672 0.005305346 -0.001582488 0.001263629 0.003226777 0.003460911 -0.000417875 -0.005962754 -0.005851916 0.004308910 -0.005830457 -0.004256553 -0.006280976 -0.008134981 -0.001726137 -0.000525595 0.021516137 0.006086609 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -957.572850066551 -957.572926804405 -0.000076737855 -957.572841009775 0.000085794631 -957.572839721144 0.000001288630 -957.572841836949 -0.000002115804 -957.572841911549 -0.000000074600 -957.572841975630 -0.000000064081 -957.572841979494 -0.000000003864 -957.572841979790 -0.000000000296 -957.572841979825 -0.000000000035 -957.572841979825 0.000000000000 -957.572841980 11 9.527159503103e+02 -5.791104816224e+03 2.098801341236e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=679441101. IVT= 240576 IEndB= 240576 NGot= 939524096 MDV= 270034116 LenX= 270034116 LenY= 269960775 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= 36585 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 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 -18.789436 -14.035206 -13.991997 -9.960391 -9.949959 -9.941165 -9.929582 -9.927932 -9.924852 -9.919612 -9.913536 -9.906586 -9.904741 -9.904028 -9.902956 -9.898004 -9.896958 -9.894546 -9.894467 -9.892416 -9.892079 -9.888603 -9.888535 -0.964540 -0.891805 -0.850802 -0.777842 -0.754655 -0.726644 -0.718766 -0.695907 -0.678595 -0.670335 -0.655304 -0.642505 -0.624921 -0.591543 -0.580137 -0.557061 -0.541236 -0.540482 -0.519812 -0.500627 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2.815047 2.953300 2.800226 2.929832 2.992777 2.897976 2.929162 2.935996 2.925472 2.799790 2.838025 2.517592 2.641086 2.736465 2.796551 2.897169 2.705295 2.885737 2.713102 2.810006 2.869762 2.685623 2.761367 2.765035 2.767002 2.645485 2.738803 2.839488 2.986373 3.035119 2.860034 2.860827 3.074878 3.091945 2.985933 2.985825 2.995192 3.043123 3.806394 3.772991 5.380719 57.407885 57.408149 57.411435 57.390702 57.412177 57.407008 57.407494 57.405850 57.411725 57.400376 57.409142 57.394088 57.395616 57.399042 57.390857 57.395428 57.395659 57.388660 57.385008 57.389063 80.071682 80.072010 105.841681 9.527159503103D+02 PT2828.400S 2018-04-18T07:37:45.000+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 O N N 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 -0.263639 -0.139659 -0.486836 -0.119573 0.188121 -0.595892 -0.381295 0.118569 -0.520185 -0.496635 0.359204 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0.93375 0.93840 0.94468 0.95889 0.96809 0.98267 0.99294 1.00087 1.01552 1.02023 1.04072 1.04458 1.05485 1.06902 1.07387 1.08940 1.09964 1.11217 1.13260 1.13880 1.15284 1.16337 1.16846 1.17660 1.19282 1.20564 1.22509 1.24759 1.26462 1.28033 1.30284 1.34980 1.36595 1.42880 1.45187 1.46374 1.47844 1.50530 1.53667 1.66285 1.78513 22.31470 22.40095 22.50659 22.51354 22.54229 22.56521 22.58659 22.59072 22.59588 22.63256 22.64189 22.68323 22.69070 22.69748 22.71169 22.71621 22.73757 22.77674 22.80422 22.83449 31.53664 31.56477 41.56048 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 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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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 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 1.13233 0.85936 0.94520 0.90134 0.96816 1.14869 1.31195 0.14953 0.37307 0.48057 1.15940 0.83084 0.82811 0.78445 0.89814 0.89658 1.21375 0.06705 0.06437 0.38133 1.15910 0.83113 0.81990 0.75731 0.98131 0.99890 1.14560 0.17038 0.18997 0.43460 1.17432 0.81399 0.72412 0.60893 0.88453 0.81836 0.90370 0.03914 0.00827 0.14931 1.17431 0.81387 0.74985 0.38100 0.92135 0.81665 0.84493 -0.06599 -0.01696 0.19057 1.17426 0.81404 0.72377 0.67087 0.86690 0.89071 0.92175 0.12905 0.17499 0.21000 1.17434 0.81419 0.73189 0.63015 0.84500 0.85975 0.92020 0.03995 0.13755 0.22484 1.17424 0.81385 0.73760 0.43714 0.88939 0.89662 0.84351 -0.07386 -0.00631 0.17822 1.17423 0.81416 0.72118 0.65406 0.88303 0.88270 0.91967 0.11689 0.15628 0.18948 1.17429 0.81408 0.72939 0.66945 0.81219 0.90791 0.92770 0.07742 0.17205 0.21009 1.17438 0.81382 0.75206 0.42646 0.90353 0.91119 0.76879 -0.08045 -0.19697 0.19145 1.17433 0.81387 0.74935 0.42358 0.91054 0.89701 0.79378 -0.09628 -0.14648 0.20327 1.17430 0.81382 0.74778 0.45410 0.92393 0.88346 0.82078 -0.06332 -0.12036 0.19437 1.17432 0.81391 0.75831 0.30976 0.82124 0.93890 0.83410 -0.00095 -0.02337 0.18093 1.17430 0.81399 0.74391 0.57901 0.90315 0.93747 0.80056 0.12463 0.22619 0.25684 1.17437 0.81400 0.74790 0.56685 0.91800 0.92973 0.76975 0.02126 0.19642 0.25279 1.17436 0.81403 0.74817 0.56114 0.90561 0.92264 0.78800 0.07313 0.19996 0.24688 1.17433 0.81414 0.74425 0.53803 0.90664 0.91388 0.81187 0.04344 0.17822 0.25318 1.17447 0.81398 0.77490 0.32043 0.86701 0.85148 0.81074 -0.09788 -0.04323 0.19772 1.17431 0.81410 0.74385 0.54027 0.93720 0.89455 0.80790 0.14747 0.04452 0.28362 1.17440 0.81416 0.75115 0.52569 0.92431 0.89230 0.79095 0.15010 -0.00517 0.23867 1.17441 0.81417 0.75289 0.53138 0.91052 0.90649 0.78570 0.06325 0.06427 0.22225 1.17435 0.81432 0.74816 0.68549 0.70457 0.96704 0.96345 0.06880 0.22181 0.18893 0.50932 0.27559 0.51387 0.29922 0.50757 0.23499 0.51110 0.29428 0.51665 0.26959 0.51123 0.28354 0.51110 0.26132 0.51508 0.24987 0.50824 0.30055 0.49405 0.20748 0.51233 0.23143 0.51680 0.25467 0.51651 0.25185 0.51555 0.25596 0.51586 0.24345 0.51656 0.26589 0.51635 0.26490 0.51184 0.26806 0.51189 0.26919 0.51317 0.24320 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 O N N 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 -0.270212 -0.124012 -0.488195 -0.124688 0.190416 -0.576327 -0.377863 0.109606 -0.511663 -0.494573 0.335740 0.277023 0.171163 0.192865 -0.560043 -0.391067 -0.433929 -0.377967 0.330398 -0.387793 -0.256549 -0.225330 -0.536910 0.215095 0.186909 0.257440 0.194625 0.213759 0.205225 0.227572 0.235047 0.191210 0.298477 0.256242 0.228536 0.231632 0.228499 0.240695 0.217551 0.218753 0.220095 0.218920 0.243632 0.00000 -1.25666661e+00 -2.10591945e-01 -5.46917631e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -3.1941 -0.5353 -1.3901 3.5244 -117.3235 -122.1193 -140.5859 3.4034 1.5341 -2.9250 9.3528 4.5569 -13.9097 3.4034 1.5341 -2.9250 -213.6352 3.6361 1.2515 27.4649 1.4306 17.6867 -0.0484 2.6426 -8.1042 -15.4432 -9967.7487 -1813.1849 -288.8883 -114.4142 81.4800 96.2947 -33.6638 -1.6293 0.6989 -2228.0029 -2220.3352 -377.3085 -40.1890 -15.5216 -17.0718 0 -957.572842 3.662E-9 5.445E-5 6.9535495,3.3879372,-10.3414867,2.5303608,1.1405929,-2.1746345 C01[X(C20H20N2O1)] -1.2566666 -0.2105919 -0.5469176 @ 0.000075540 -0.000087190 0.000020257 0.000110609 0.000025763 0.000164438 0.000020130 0.000020368 0.000246611 -0.000019595 0.000106580 -0.000077756 0.000003485 -0.000005679 -0.000146989 0.000001205 -0.000116283 -0.000029467 0.000025582 -0.000068374 -0.000040767 -0.000086862 -0.000037750 0.000019394 0.000025111 0.000068724 0.000024216 -0.000164890 -0.000067187 -0.000119470 -0.000029464 0.000059776 0.000001196 -0.000016965 -0.000018989 0.000003958 -0.000026937 0.000048717 -0.000022503 -0.000020827 -0.000119497 -0.000094380 0.000104022 -0.000020696 0.000005292 0.000034846 -0.000058234 0.000009488 0.000091616 0.000038513 -0.000000238 0.000103849 0.000007177 0.000003028 -0.000094576 0.000096759 -0.000000883 0.000038076 -0.000003465 -0.000006744 -0.000010900 -0.000111848 0.000029490 -0.000091011 0.000080352 -0.000051465 -0.000060575 0.000034672 -0.000015898 -0.000013926 -0.000037324 0.000005308 0.000022922 0.000005138 -0.000006450 0.000000125 0.000034681 0.000012909 -0.000019574 0.000015120 -0.000005175 0.000006898 0.000016021 0.000006924 0.000014933 0.000003139 0.000019370 -0.000007078 -0.000026271 0.000011185 0.000005931 0.000025597 0.000009044 0.000043980 0.000027592 0.000036419 -0.000012677 0.000039849 -0.000028360 -0.000018684 0.000016390 0.000000251 -0.000006417 -0.000007208 -0.000000285 -0.000022335 -0.000032077 0.000004258 -0.000034972 0.000022117 -0.000010889 -0.000000764 -0.000011657 0.000006136 0.000011141 0.000022999 -0.000003374 0.000025083 -0.000003796 0.000009310 0.000006040 0.000001959 0.000024411 0.000004083 0.000003832 -0.000011214 -0.000016179 0.000011690 -0.000000585 284.2267999999998 AuxInfo=1/0/N:23,21,22,17,18,16,20,9,7,15,6,10,12,11,19,13,8,14,4,5,3,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,10.3,13.3,14.3,15.3,16.3,17.3,18.3,20.3/rA:43ONNCC3CCC3CCC3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHH/rB:;;s2;s3s4;s4;s2;s5;s7s8;s2;s6;s10s11;s8;s3s13;s11;s12;s13;s14;s1s15;s16s19;s17;s18s21;s1;s4;s6;s6;s7;s7;s9;s9;s10;s10;s3;s15;s16;s17;s18;s20;s21;s22;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2029 CBGUSER 000295638 EM64L-G09RevD.01 18-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 123 C1[X(C20H20N2O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 284.2267999999998 0 1 AuxInfo=1/0/N:23,21,22,17,18,16,20,9,7,15,6,10,12,11,19,13,8,14,4,5,3,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,10.3,13.3,14.3,15.3,16.3,17.3,18.3,20.3/rA:43ONNCC3CCC3CCC3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHH/rB:;;s2;s3s4;s4;s2;s5;s7s8;s2;s6;s10s11;s8;s3s13;s11;s12;s13;s14;s1s15;s16s19;s17;s18s21;s1;s4;s6;s6;s7;s7;s9;s9;s10;s10;s3;s15;s16;s17;s18;s20;s21;s22;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-20890.inp" -scrdir="/scratch/" chk=000295638-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 000295638 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 16 14 14 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 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 2 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000245 0.000055 0.007005 0.002048 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.280623e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1782.0146948814 270 632 270 81 81 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 43 43 43 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 0 284.2267999999998 AuxInfo=1/0/N:23,21,22,17,18,16,20,9,7,15,6,10,12,11,19,13,8,14,4,5,3,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,10.3,13.3,14.3,15.3,16.3,17.3,18.3,20.3/rA:43ONNCC3CCC3CCC3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHH/rB:;;s2;s3s4;s4;s2;s5;s7s8;s2;s6;s10s11;s8;s3s13;s11;s12;s13;s14;s1s15;s16s19;s17;s18s21;s1;s4;s6;s6;s7;s7;s9;s9;s10;s10;s3;s15;s16;s17;s18;s20;s21;s22;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.485762 0.000000 7.831718 3.783199 0.000000 6.181883 1.492094 2.574743 0.000000 7.445150 2.438823 1.406396 1.505599 0.000000 4.925763 2.459438 3.111314 1.549854 2.543204 0.000000 7.937699 1.486256 4.153263 2.501654 2.770384 3.808146 0.000000 8.606901 2.832905 2.284207 2.583848 1.390712 3.724709 2.482479 0.000000 8.866168 2.505649 3.714859 3.058598 2.522869 4.289050 1.545613 1.506611 0.000000 5.767334 1.478875 5.000019 2.448078 3.753486 2.973282 2.454133 4.280058 3.818318 0.000000 3.697750 2.862393 4.581253 2.536098 3.879910 1.521222 4.333205 4.963079 5.196819 2.568377 0.000000 4.243952 2.503219 5.316986 2.848057 4.316635 2.549051 3.824317 5.161818 5.003714 1.523715 1.422651 0.000000 9.617571 4.252542 2.291384 3.755522 2.287640 4.697144 3.888687 1.449748 2.697523 5.697958 6.091051 6.476999 0.000000 9.167360 4.680307 1.402506 3.735181 2.286244 4.388592 4.692318 2.326369 3.813169 6.037430 5.878383 6.534257 1.443611 0.000000 2.384098 4.268925 5.520717 3.831128 5.065163 2.544869 5.743468 6.227765 6.563366 3.856663 1.411121 2.450283 7.241025 6.848166 0.000000 3.758131 3.802712 6.700833 4.245481 5.724967 3.837373 4.987261 6.545175 6.267715 2.541803 2.440475 1.412332 7.880521 7.939810 2.802490 0.000000 10.987511 5.452228 3.625298 5.130106 3.692727 6.076859 4.847820 2.642344 3.441476 6.903254 7.457521 7.783133 1.419492 2.465001 8.614877 9.172537 0.000000 10.150129 6.082843 2.554004 5.070582 3.670955 5.564722 6.082200 3.677882 5.120541 7.423219 7.071846 7.840745 2.500741 1.410736 7.909706 9.234478 2.883788 0.000000 1.406718 5.143635 6.872282 4.967013 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7.101180 6.847215 6.338397 6.996659 7.636222 9.129345 3.844020 5.512844 4.666780 1.794096 0.000000 9.894538 3.448440 4.396311 3.996001 3.353546 5.328232 2.178275 2.170024 1.107876 4.623666 6.216939 5.928632 2.964099 4.246436 7.600965 7.140486 3.323989 5.426142 8.578454 8.383695 4.711513 5.594279 10.997202 4.475623 6.006971 5.283217 2.433893 2.580009 0.000000 8.934133 2.851824 4.275982 3.592673 3.137260 4.532367 2.179978 2.165400 1.107918 4.114648 5.381107 5.199003 3.166569 4.312715 6.690912 6.407089 3.732919 5.560976 7.667242 7.551128 5.099164 5.865436 10.044303 4.442232 5.353072 4.179422 3.090844 2.440130 1.783015 0.000000 6.242759 2.103646 5.861339 3.388879 4.539117 3.861683 2.691771 4.813322 4.036283 1.107113 3.363168 2.163345 6.258770 6.781111 4.542008 2.751403 7.344481 8.185286 4.850140 4.121836 8.644277 9.010373 6.964813 3.692412 4.895612 4.135681 3.214001 2.340635 4.757830 4.127908 0.000000 6.204091 2.156387 5.293569 2.841649 4.102607 3.613202 2.695531 4.636587 4.189619 1.125018 3.211667 2.163023 6.020480 6.333598 4.416432 2.901482 7.214438 7.697111 4.823821 4.211626 8.423675 8.632815 6.994069 2.575089 4.400902 4.309060 2.594546 2.845276 4.813179 4.708934 1.787396 0.000000 7.364790 4.273447 1.017361 2.874938 2.161955 3.025391 4.872494 3.260943 4.632454 5.304168 4.434086 5.359975 3.276057 2.158916 5.163182 6.677321 4.554414 2.919060 6.531820 7.199234 4.939807 4.284864 8.774109 3.061743 2.459547 3.302572 4.941414 5.940253 5.355653 5.176907 6.255670 5.564706 0.000000 2.555765 4.915113 5.420819 4.222603 5.234888 2.766635 6.378707 6.464673 7.010933 4.750109 2.185277 3.450338 7.300580 6.723252 1.095623 3.897891 8.663509 7.637983 2.160959 3.432411 9.381703 8.930536 4.015795 4.426558 2.544837 3.092244 6.773884 6.937671 8.066504 7.128290 5.489593 5.314258 4.915247 0.000000 4.657134 4.159152 7.407648 4.862649 6.315481 4.717769 5.100688 6.982776 6.490864 2.732669 3.434966 2.171438 8.380357 8.584745 3.899980 1.097496 9.611064 9.925287 3.425705 2.166097 10.815534 10.955401 4.953106 4.822923 5.504643 5.217919 5.356837 4.891719 7.257307 6.627819 2.599559 2.894520 7.478329 4.995340 0.000000 11.491980 5.609770 4.481998 5.571515 4.260261 6.610436 4.781709 2.987796 3.290923 7.026459 7.892310 8.049837 2.190618 3.467424 9.121749 9.397044 1.095999 3.979727 10.330570 10.461858 2.179578 3.462100 12.766170 6.157495 6.963876 6.313270 5.035101 5.369037 2.914836 3.453153 7.316799 7.339604 5.461243 9.271258 9.729227 0.000000 10.039946 6.648753 2.899220 5.469225 4.222043 5.756799 6.822807 4.518162 6.007710 7.899155 7.234901 8.141970 3.499161 2.194637 7.912518 9.497450 3.979762 1.095991 9.310560 10.038288 3.466334 2.185383 11.483071 5.717310 5.227067 5.713914 6.860638 7.877435 6.390210 6.464556 8.742336 8.151396 2.877297 7.513390 10.263758 5.075675 0.000000 2.796590 5.929292 8.476596 6.196352 7.667773 5.459733 7.157874 8.596828 8.403850 4.714958 3.938634 3.451656 9.872716 9.782680 3.451614 2.173349 11.196751 10.995821 2.196006 1.093860 12.263334 12.173513 2.590619 6.143188 5.933689 5.922666 7.453671 7.127996 9.302815 8.481662 4.829853 4.976763 8.278298 4.345267 2.483898 11.476537 11.123513 0.000000 12.870203 7.611517 5.276415 7.183802 5.696339 8.012869 7.005196 4.789619 5.581376 9.065552 9.459631 9.893678 3.433392 3.896115 10.527082 11.293879 2.172448 3.452676 11.855022 12.213578 1.095861 2.181090 14.243015 7.679283 8.057322 7.700194 7.147174 7.736375 5.320738 5.777574 9.514483 9.356048 6.031055 10.444641 11.767411 2.507236 4.357559 13.277818 0.000000 12.258684 8.013658 4.700632 7.145969 5.683065 7.682554 7.793954 5.347898 6.602561 9.413609 9.198184 9.931770 3.931115 3.410805 10.034851 11.336266 3.452612 2.171052 11.432524 12.038421 2.183824 1.095820 13.695824 7.511134 7.383110 7.466709 7.860626 8.730520 6.650986 6.934317 10.090286 9.682490 5.076940 9.725340 11.990026 4.354638 2.510970 13.130234 2.498189 0.000000 2.133787 7.598929 9.594273 7.656109 9.006729 6.532699 8.968883 10.024449 10.015868 6.633865 5.137498 5.199828 11.163189 10.898478 4.090270 4.225636 12.491576 11.974182 2.775766 2.874108 13.434116 13.199427 1.107710 7.743584 6.792016 6.779231 9.391952 9.021048 11.014596 9.963136 6.788743 7.080886 9.248969 4.512905 4.748289 12.865050 11.962386 2.384566 14.459604 14.073911 0.000000 2.133914 7.669585 9.447796 7.541084 8.940206 6.542899 9.007655 10.071385 10.161474 6.625719 5.140970 5.201032 11.195467 10.822439 4.092954 4.224098 12.581727 11.869588 2.777412 2.873198 13.487226 13.164571 1.107852 7.366899 6.639146 7.059757 9.222016 9.165703 11.108892 10.304994 6.972653 6.808742 9.005868 4.516149 4.745267 13.022524 11.781333 2.382630 14.549390 14.020109 1.809020 0.000000 2.047866 8.470307 9.839872 8.219237 9.490743 6.971491 9.901777 10.653249 10.877389 7.637014 5.729411 6.127137 11.659186 11.175767 4.431802 5.364498 13.026416 12.109967 3.330075 3.960931 13.830877 13.413095 1.099990 8.204279 6.942594 7.293001 10.241481 10.124307 11.899341 10.913444 8.002804 8.006769 9.320785 4.484461 6.049727 13.531422 11.934138 3.684281 14.888033 14.200657 1.804452 1.804463 0.000000 C20H20N2O 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 0 284.2267999999998 AuxInfo=1/0/N:23,21,22,17,18,16,20,9,7,15,6,10,12,11,19,13,8,14,4,5,3,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,10.3,13.3,14.3,15.3,16.3,17.3,18.3,20.3/rA:43ONNCC3CCC3CCC3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHH/rB:;;s2;s3s4;s4;s2;s5;s7s8;s2;s6;s10s11;s8;s3s13;s11;s12;s13;s14;s1s15;s16s19;s17;s18s21;s1;s4;s6;s6;s7;s7;s9;s9;s10;s10;s3;s15;s16;s17;s18;s20;s21;s22;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.7216375 0.1104386 0.0973832 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= 15931 NPrTT= 81546 LenC2= 13244 LenP2D= 41929. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 270 RedAO= T EigKep= 4.62D-04 NBF= 270 NBsUse= 270 1.00D-06 EigRej= -1.00D+00 NBFU= 270 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= 258 258 259 259 259 MxSgAt= 43 MxSgA2= 43. 1 Closed 1 0 1 -957.256668625814 -957.347638168958 -0.090969543145 -957.505835984623 -0.158197815665 -957.038169721831 0.467666262792 -957.519192213824 -0.481022491993 -957.572374006940 -0.053181793116 -957.572846884721 -0.000472877781 -957.572911166750 -0.000064282029 -957.572914338160 -0.000003171410 -957.572838442275 0.000075895885 -957.572838730936 -0.000000288661 -957.572838779152 -0.000000048215 -957.572838996059 -0.000000216908 -957.572839010690 -0.000000014631 -957.572839011217 -0.000000000527 -957.572839011271 -0.000000000053 -957.572839011310 -0.000000000040 -957.572839011 17 9.527159634376e+02 -5.791104805755e+03 2.098801308424e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=679441549. IVT= 241024 IEndB= 241024 NGot= 939524096 MDV= 270033668 LenX= 270033668 LenY= 269960327 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= 36585 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= 43. Will process 44 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111111 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= 939523392 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=679213328. 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= 36585 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 132 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 129 vectors produced by pass 0 Test12= 1.53D-14 1.00D-09 XBig12= 6.31D+02 1.02D+01. AX will form 129 AO Fock derivatives at one time. 129 vectors produced by pass 1 Test12= 1.53D-14 1.00D-09 XBig12= 1.62D+02 1.68D+00. 129 vectors produced by pass 2 Test12= 1.53D-14 1.00D-09 XBig12= 6.34D-01 8.87D-02. 129 vectors produced by pass 3 Test12= 1.53D-14 1.00D-09 XBig12= 1.91D-04 1.02D-03. 85 vectors produced by pass 4 Test12= 1.53D-14 1.00D-09 XBig12= 3.49D-08 1.37D-05. 7 vectors produced by pass 5 Test12= 1.53D-14 1.00D-09 XBig12= 3.81D-12 1.29D-07. 2 vectors produced by pass 6 Test12= 1.53D-14 1.00D-09 XBig12= 2.21D-15 2.85D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 610 with 132 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 237.09 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 358.523 -5.445 230.367 -13.089 -5.491 122.381 568.967 0.131 470.940 -40.294 -21.605 217.216 (Enter /mnt/data/applications/G09/g09/l716.exe) PT4501.500S 2018-04-18T07:56:45.000+02:00 -18.78944 -14.03521 -13.99200 -9.96039 -9.94996 -9.94116 -9.92958 -9.92793 -9.92485 -9.91961 -9.91354 -9.90659 -9.90474 -9.90403 -9.90295 -9.89800 -9.89696 -9.89455 -9.89447 -9.89242 -9.89208 -9.88860 -9.88854 -0.96454 -0.89181 -0.85080 -0.77784 -0.75466 -0.72664 -0.71877 -0.69591 -0.67860 -0.67034 -0.65530 -0.64251 -0.62492 -0.59154 -0.58014 -0.55706 -0.54124 -0.54048 -0.51981 -0.50063 -0.48398 -0.47457 -0.47073 -0.44878 -0.43630 -0.42509 -0.42100 -0.41106 -0.40368 -0.39838 -0.39428 -0.38799 -0.38139 -0.37683 -0.37363 -0.37251 -0.36500 -0.36111 -0.35201 -0.34348 -0.34002 -0.33100 -0.32176 -0.31856 -0.31098 -0.30805 -0.29619 -0.28558 -0.28240 -0.27842 -0.27508 -0.26428 -0.23322 -0.21802 -0.19094 -0.18721 -0.16862 -0.16508 -0.03790 -0.03376 -0.02070 -0.00356 0.03482 0.04532 0.05059 0.07928 0.08913 0.09165 0.09603 0.09898 0.10350 0.11028 0.11634 0.12353 0.12686 0.13005 0.13472 0.14343 0.14527 0.14902 0.15289 0.15755 0.16456 0.16468 0.16853 0.16997 0.17826 0.18263 0.19090 0.19491 0.19809 0.20445 0.20805 0.21023 0.21584 0.21897 0.22492 0.23015 0.23170 0.23845 0.24333 0.26396 0.26771 0.27681 0.27855 0.28397 0.28547 0.29084 0.29656 0.29943 0.30248 0.30622 0.31304 0.31539 0.32316 0.32742 0.33301 0.33939 0.34388 0.34816 0.35040 0.36423 0.36877 0.37195 0.37532 0.37907 0.38512 0.38793 0.39525 0.39995 0.40166 0.40251 0.40846 0.41232 0.41986 0.42388 0.42979 0.43367 0.43897 0.44123 0.44734 0.45214 0.46275 0.46906 0.48146 0.49131 0.49532 0.50785 0.51389 0.51806 0.54111 0.54678 0.55986 0.56673 0.57939 0.58197 0.60180 0.60684 0.60990 0.62141 0.63022 0.63553 0.64247 0.64717 0.65672 0.68806 0.70715 0.72359 0.73337 0.74322 0.75897 0.77972 0.79343 0.80736 0.81008 0.82609 0.84178 0.85262 0.86123 0.86427 0.87610 0.88251 0.92477 0.93375 0.93840 0.94468 0.95889 0.96809 0.98267 0.99294 1.00087 1.01552 1.02023 1.04072 1.04458 1.05485 1.06902 1.07387 1.08940 1.09964 1.11218 1.13260 1.13880 1.15284 1.16336 1.16846 1.17660 1.19282 1.20564 1.22509 1.24759 1.26462 1.28033 1.30284 1.34979 1.36595 1.42880 1.45187 1.46374 1.47844 1.50530 1.53667 1.66285 1.78513 22.31470 22.40095 22.50659 22.51354 22.54229 22.56521 22.58659 22.59072 22.59588 22.63256 22.64189 22.68323 22.69070 22.69748 22.71169 22.71621 22.73757 22.77674 22.80422 22.83449 31.53664 31.56477 41.56048 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 O N N 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 -0.270207 -0.123994 -0.488206 -0.124619 0.190425 -0.576355 -0.377877 0.109569 -0.511666 -0.494610 0.335771 0.277000 0.171161 0.192888 -0.560035 -0.391071 -0.433936 -0.377965 0.330375 -0.387770 -0.256547 -0.225329 -0.536912 0.215079 0.186908 0.257442 0.194628 0.213760 0.205228 0.227575 0.235051 0.191213 0.298477 0.256241 0.228536 0.231631 0.228498 0.240691 0.217548 0.218754 0.220096 0.218921 0.243632 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 N N C C C C C C C C C C C C C C C C C C C C -0.270207 -0.123994 -0.189729 0.090460 0.190425 -0.132005 0.030511 0.109569 -0.078863 -0.068346 0.335771 0.277000 0.171161 0.192888 -0.303793 -0.162535 -0.202305 -0.149467 0.330375 -0.147079 -0.038998 -0.006576 0.145737 0.00000 -1.25322220e+00 2.22689943e-01 5.50031478e-01 3.58522576e+02 -5.44501724e+00 2.30367202e+02 -1.30892352e+01 -5.49098576e+00 1.22381377e+02 -10.5687 -0.5949 -0.0010 -0.0007 0.0009 5.6169 31.3891 45.3130 66.2976 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 31.3313 45.1581 66.2864 82.7889 113.1985 120.4009 160.3593 172.4989 194.9134 214.0707 226.0672 238.1930 255.1674 287.7040 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