Gaussian 09 GINC-KIMIK2020 CBGUSER 000180711 EM64L-G09RevD.01 20-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 312.1955999999998 0 1 AuxInfo=1/0/N:19,24,14,12,13,18,9,22,11,20,23,15,10,21,16,17,8,5,7,6,4,2,1,3/CRV:6.3,8.3,10.3,11.3,12.3,14.3,15.3,16.3,17.2,21.1,22.1,24.1/rA:48OO1O1O1NNNN2CCCCCCC3C3C3C3CC3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;;;s5s9;s9;;s12;s12;s13;s2s6s11;s1s3s10;s15;s14;s8s15;s7s8;s18s21;s4s5;s23;s9;s9;s10;s11;s11;s12;s12;s13;s13;s14;s14;s5;s18;s19;s19;s19;s20;s6;s22;s7;s24;s24;s24;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-4530.inp" -scrdir="/scratch/" chk=000180711.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000180711 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 16 16 16 16 14 14 14 14 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 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 2 2 2 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 1 2 3 4 5 5 5 6 6 6 7 7 8 8 9 9 9 9 10 10 11 11 11 12 12 12 12 13 13 13 14 14 14 15 15 18 18 19 19 19 20 21 22 23 24 24 24 17 48 16 17 23 10 23 36 7 16 42 21 44 20 21 10 11 25 26 17 27 16 28 29 13 14 30 31 15 32 33 19 34 35 18 20 22 37 38 39 40 41 22 43 24 45 46 47 1.3789 0.9959 1.2167 1.2018 1.2232 1.4767 1.3989 1.0195 1.41 1.4075 1.0357 1.4506 1.0451 1.354 1.3694 1.5411 1.529 1.1097 1.115 1.5319 1.1348 1.5205 1.1075 1.1137 1.5374 1.5342 1.1076 1.1076 1.5 1.1094 1.1091 1.527 1.1076 1.1077 1.4031 1.4105 1.394 1.0903 1.0962 1.0963 1.0956 1.0968 1.4105 1.092 1.4971 1.1051 1.0998 1.0987 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 17 10 10 23 7 7 16 6 6 21 20 10 10 10 11 11 25 5 5 5 9 9 17 9 9 9 16 16 28 13 13 13 14 14 30 12 12 12 15 15 32 12 12 12 19 19 34 13 13 18 2 2 6 1 1 3 15 15 22 14 14 14 38 38 39 8 8 15 7 7 8 18 18 21 4 4 5 23 23 23 45 45 46 1 5 5 5 6 6 6 7 7 7 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 24 24 24 48 23 36 36 16 42 42 21 44 44 21 11 25 26 25 26 26 9 17 27 17 27 27 16 28 29 28 29 29 14 30 31 30 31 31 15 32 33 32 33 33 19 34 35 34 35 35 18 20 20 6 11 11 3 10 10 22 37 37 38 39 40 39 40 40 15 41 41 8 22 22 21 43 43 5 24 24 45 46 47 46 47 47 112.7561 121.0287 116.3237 122.5215 122.136 112.9114 122.3187 114.9512 110.2807 111.471 117.9029 112.2339 110.1858 109.5851 109.7527 109.2801 105.5836 112.5933 108.3504 109.116 109.1638 109.8556 107.6277 110.3337 111.1734 109.5923 112.583 107.5521 105.3969 111.5076 109.7876 109.7897 110.0826 110.0546 105.4431 110.8265 109.953 109.9529 110.4085 110.4209 105.1336 111.5449 109.9548 109.9415 109.6976 109.6815 105.8622 121.3916 120.64 117.9631 121.3644 123.6431 114.8704 120.4348 110.2839 129.2801 120.1825 120.0479 119.7696 111.6262 111.6062 111.2307 107.2517 107.466 107.4273 123.0755 115.6676 121.2526 114.8141 122.1696 122.7255 118.141 120.7003 121.1409 120.2516 124.3255 115.4223 109.9383 112.5488 112.8191 106.6364 106.81 107.742 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 48 48 23 23 23 36 36 36 10 10 36 36 16 16 42 42 7 7 42 42 6 6 44 44 21 21 20 20 11 11 11 25 25 25 26 26 26 10 10 10 25 25 25 26 26 26 5 5 9 9 27 27 9 9 28 28 29 29 14 14 14 30 30 30 31 31 31 13 13 13 30 30 30 31 31 31 12 12 32 32 33 33 12 12 12 34 34 34 35 35 35 13 13 20 20 13 13 18 18 15 15 37 37 7 7 8 8 4 4 4 5 5 5 1 1 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 18 18 18 18 21 21 21 21 23 23 23 23 23 23 17 17 10 10 10 10 10 10 23 23 23 23 7 7 7 7 16 16 16 16 21 21 21 21 20 20 21 21 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 17 17 17 17 17 17 16 16 16 16 16 16 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 19 19 19 19 19 19 19 19 19 18 18 18 18 20 20 20 20 22 22 22 22 22 22 22 22 24 24 24 24 24 24 3 10 9 17 27 9 17 27 4 24 4 24 21 44 21 44 2 11 2 11 8 22 8 22 15 41 7 22 5 17 27 5 17 27 5 17 27 16 28 29 16 28 29 16 28 29 1 3 1 3 1 3 2 6 2 6 2 6 15 32 33 15 32 33 15 32 33 19 34 35 19 34 35 19 34 35 18 20 18 20 18 20 38 39 40 38 39 40 38 39 40 22 37 22 37 8 41 8 41 21 43 21 43 18 43 18 43 45 46 47 45 46 47 -0.2744 -179.908 103.8742 -135.2865 -18.3734 -72.1443 48.695 165.6081 -0.9472 178.7776 174.8201 -5.4551 86.0583 -40.9781 -75.9188 157.0448 7.7637 -176.1138 168.0555 -15.822 -144.0876 41.9506 -17.6595 168.3787 -1.1735 179.5715 -173.0333 0.891 -71.1605 168.4672 50.6689 51.4746 -68.8977 173.304 167.2348 46.8625 -70.9358 -73.9479 51.695 167.8046 163.1723 -71.1848 44.9248 47.831 173.4739 -70.4165 -47.855 132.5532 75.087 -104.5048 -165.7221 14.6861 -72.1241 111.8531 163.0342 -12.9886 47.3669 -128.6559 179.8878 -57.7675 57.5275 57.6111 179.9558 -64.7492 -57.8696 64.4752 179.7701 179.9641 -58.1068 58.0646 -57.9292 63.9999 -179.8287 57.8741 179.8032 -64.0254 -90.48 88.6697 147.441 -33.4093 31.6074 -149.243 59.8583 -60.152 179.8845 -62.2192 177.7705 57.807 -178.0922 61.8975 -58.066 179.3328 -0.753 0.1611 -179.9247 -178.5133 0.7012 0.6649 179.8794 -0.4164 178.0648 179.6691 -1.8497 173.3705 -5.1037 -0.1127 -178.5869 0.9899 119.7001 -118.1136 -178.7222 -60.012 62.1743 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 254 288 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 48 48 48 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= 18528 NPrTT= 94104 LenC2= 15389 LenP2D= 46749. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 288 RedAO= T EigKep= 1.33D-03 NBF= 288 NBsUse= 288 1.00D-06 EigRej= -1.00D+00 NBFU= 288 Using GEDIIS/GDIIS optimizer. local minimum Step number 63 out of a maximum of 254 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00046 0.00155 0.00178 0.00269 0.00319 0.00363 0.00389 0.00476 0.00671 0.00785 0.00865 0.01175 0.01307 0.01434 0.01516 0.01878 0.01969 0.01990 0.02046 0.02070 0.02120 0.02250 0.02652 0.02726 0.02952 0.03310 0.03474 0.03502 0.03817 0.03903 0.04156 0.04302 0.04485 0.04739 0.04809 0.04943 0.05274 0.05420 0.05481 0.05489 0.05573 0.05728 0.06475 0.06858 0.07422 0.07780 0.08347 0.08404 0.08498 0.09315 0.09498 0.12210 0.12236 0.12611 0.12943 0.13487 0.14466 0.15042 0.15467 0.15876 0.15976 0.15998 0.16019 0.16033 0.16062 0.16088 0.16200 0.16352 0.16736 0.17992 0.19237 0.19865 0.21367 0.21944 0.22203 0.22398 0.22817 0.23241 0.23523 0.24336 0.24731 0.24870 0.25010 0.25297 0.25927 0.26912 0.27626 0.28341 0.28849 0.29080 0.29578 0.29699 0.29903 0.30488 0.32068 0.32179 0.32446 0.32665 0.32680 0.32715 0.32768 0.32843 0.32857 0.32865 0.32898 0.33052 0.33327 0.33463 0.33650 0.33876 0.34049 0.34120 0.34168 0.34456 0.34635 0.34831 0.37193 0.37572 0.40358 0.41103 0.42318 0.42586 0.43341 0.44312 0.44510 0.45135 0.45492 0.46847 0.48368 0.48474 0.49567 0.51779 0.53634 0.58446 0.85439 0.94023 1.00192 1.33270 RFO step: Lambda=-9.24862682D-09. 1 2 3 0.00180061 0.00000116 0.00000000 0.00000041 0.00000030 0.00000030 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 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 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 2.66291 1.87934 2.41249 2.35008 2.41397 2.78911 2.59881 1.93352 2.65203 2.60588 1.97014 2.63572 1.94021 2.57055 2.58807 2.95732 2.93191 2.09171 2.08967 2.88802 2.08926 2.89373 2.08721 2.08605 2.93703 2.92013 2.09628 2.09469 2.86949 2.09441 2.09671 2.91792 2.09677 2.09633 2.68647 2.67861 2.65790 2.07340 2.09099 2.09052 2.08942 2.07496 2.69677 2.06630 2.87415 2.08488 2.08547 2.08377 1.91697 2.16643 2.02311 2.08544 2.06683 2.07024 2.10975 2.13283 1.98315 2.07198 2.05510 1.97739 1.89119 1.89410 1.91516 1.90249 1.88107 1.97949 1.92992 1.89289 1.88785 1.89643 1.87422 1.96240 1.92778 1.88983 1.94415 1.85379 1.88182 1.96708 1.90741 1.90512 1.91148 1.91512 1.85419 1.98044 1.89695 1.89223 1.91229 1.92038 1.85733 1.97011 1.90501 1.90537 1.91365 1.91212 1.85394 2.13144 2.12444 2.02717 2.13075 2.14604 2.00567 2.13851 1.94955 2.19379 2.11197 2.08921 2.08198 1.93710 1.93630 1.94667 1.87768 1.88169 1.88163 2.17623 2.01124 2.09569 1.99161 2.15124 2.13969 2.05620 2.10794 2.11904 2.14186 2.11109 2.03024 1.90615 1.89980 1.98076 1.86956 1.90268 1.90169 -0.00509 -3.09403 1.69378 -2.46533 -0.41458 -1.58628 0.53780 2.58854 -0.09248 3.04713 -3.09096 0.04864 -2.58220 0.09757 0.84310 -2.76032 0.05846 -3.04326 2.90969 -0.19204 2.93863 -0.24074 0.28122 -2.89816 0.00149 3.13485 3.10114 -0.00295 -1.18034 2.95543 0.92603 0.94924 -1.19818 3.05561 2.98731 0.83989 -1.18951 -1.30234 0.88128 2.93818 2.86470 -1.23487 0.82203 0.80847 2.99209 -1.23420 -0.37026 2.82600 1.80697 -1.27996 -2.43244 0.76382 -1.42711 1.67423 2.68144 -0.50041 0.63691 -2.54493 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0.00004 -0.00009 -0.00005 -0.00018 -0.00013 -0.00026 0.00000 -0.00001 -0.00001 -0.00001 0.00004 0.00000 -0.00001 -0.00001 -0.00001 0.00002 0.00003 -0.00001 -0.00002 -0.00004 0.00004 0.00001 -0.00001 0.00001 0.00000 -0.00009 0.00001 0.00002 0.00002 0.00002 0.00001 0.00009 -0.00004 -0.00003 0.00000 -0.00002 0.00000 0.00000 -0.00001 0.00000 0.00002 -0.00001 0.00000 0.00001 -0.00002 0.00001 0.00002 -0.00001 -0.00001 0.00000 0.00000 0.00001 -0.00002 0.00000 0.00002 -0.00001 -0.00002 0.00001 0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00003 -0.00003 0.00001 0.00001 0.00003 -0.00005 -0.00001 0.00001 0.00000 -0.00002 0.00002 -0.00001 0.00002 -0.00004 0.00002 -0.00002 -0.00005 -0.00022 -0.00019 -0.00021 -0.00018 -0.00016 -0.00018 0.00005 0.00012 0.00002 0.00009 0.00167 0.00032 0.00203 0.00068 0.00006 0.00012 -0.00031 -0.00025 -0.00076 -0.00081 0.00062 0.00058 -0.00008 0.00006 0.00000 0.00005 0.00005 0.00004 0.00006 0.00008 0.00008 0.00009 0.00006 0.00006 0.00007 -0.00009 -0.00010 -0.00008 -0.00010 -0.00011 -0.00009 -0.00011 -0.00012 -0.00010 0.00010 0.00006 0.00009 0.00006 0.00008 0.00005 0.00023 0.00017 0.00022 0.00016 0.00022 0.00016 -0.00011 -0.00008 -0.00012 -0.00009 -0.00006 -0.00009 -0.00013 -0.00010 -0.00013 -0.00020 -0.00018 -0.00019 -0.00023 -0.00021 -0.00021 -0.00018 -0.00016 -0.00017 -0.00038 -0.00024 -0.00039 -0.00025 -0.00038 -0.00024 -0.00017 -0.00017 -0.00017 -0.00018 -0.00017 -0.00017 -0.00018 -0.00017 -0.00017 0.00012 0.00013 -0.00002 -0.00001 -0.00008 -0.00022 0.00006 -0.00008 0.00000 -0.00003 -0.00002 -0.00004 0.00004 0.00007 -0.00001 0.00001 -0.00039 -0.00036 -0.00032 -0.00045 -0.00043 -0.00039 2.66293 1.87934 2.41248 2.35008 2.41396 2.78911 2.59882 1.93352 2.65213 2.60589 1.97013 2.63589 1.94025 2.57056 2.58804 2.95734 2.93193 2.09171 2.08967 2.88800 2.08926 2.89375 2.08721 2.08605 2.93706 2.92011 2.09628 2.09469 2.86948 2.09441 2.09670 2.91794 2.09677 2.09633 2.68647 2.67861 2.65791 2.07340 2.09099 2.09051 2.08942 2.07496 2.69674 2.06630 2.87416 2.08489 2.08546 2.08377 1.91695 2.16642 2.02311 2.08545 2.06687 2.07016 2.10970 2.13265 1.98302 2.07172 2.05510 1.97739 1.89118 1.89409 1.91519 1.90249 1.88106 1.97948 1.92991 1.89291 1.88787 1.89642 1.87420 1.96236 1.92782 1.88984 1.94414 1.85380 1.88182 1.96699 1.90743 1.90514 1.91150 1.91514 1.85421 1.98053 1.89691 1.89219 1.91229 1.92036 1.85733 1.97012 1.90500 1.90537 1.91367 1.91210 1.85393 2.13145 2.12442 2.02718 2.13077 2.14602 2.00567 2.13850 1.94955 2.19380 2.11195 2.08921 2.08200 1.93710 1.93628 1.94668 1.87770 1.88170 1.88163 2.17622 2.01125 2.09569 1.99163 2.15121 2.13970 2.05621 2.10797 2.11899 2.14185 2.11110 2.03024 1.90613 1.89982 1.98075 1.86958 1.90265 1.90171 -0.00510 -3.09408 1.69357 -2.46552 -0.41479 -1.58646 0.53764 2.58837 -0.09243 3.04725 -3.09095 0.04873 -2.58053 0.09789 0.84513 -2.75964 0.05853 -3.04314 2.90938 -0.19229 2.93787 -0.24155 0.28184 -2.89758 0.00141 3.13491 3.10115 -0.00290 -1.18029 2.95547 0.92609 0.94932 -1.19810 3.05570 2.98737 0.83995 -1.18943 -1.30243 0.88117 2.93810 2.86460 -1.23498 0.82194 0.80836 2.99197 -1.23430 -0.37017 2.82605 1.80706 -1.27990 -2.43236 0.76386 -1.42689 1.67439 2.68166 -0.50025 0.63713 -2.54477 3.12560 -1.02546 0.98657 0.99605 3.12817 -1.14299 -1.02501 1.10712 3.11915 -3.13996 -1.00725 1.01226 -1.01270 1.12001 3.13952 1.01629 -3.13418 -1.11467 -1.30748 1.81576 2.85215 -0.30781 0.81591 -2.34405 1.04327 -1.04335 -3.14131 -1.08456 3.11200 1.01404 -3.11273 1.08383 -1.01413 3.12026 -0.02809 -0.00393 3.13090 -3.12233 0.02772 0.00194 -3.13119 0.00262 -3.14101 -3.13224 0.00732 -3.09968 0.04397 0.00093 -3.13861 -1.00817 1.02758 -3.13477 2.13531 -2.11213 0.00871 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000043 0.000005 0.006256 0.001801 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.483849e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 1 1 2 3 4 5 5 5 6 6 6 7 7 8 8 9 9 9 9 10 10 11 11 11 12 12 12 12 13 13 13 14 14 14 15 15 18 18 19 19 19 20 21 22 23 24 24 24 17 48 16 17 23 10 23 36 7 16 42 21 44 20 21 10 11 25 26 17 27 16 28 29 13 14 30 31 15 32 33 19 34 35 18 20 22 37 38 39 40 41 22 43 24 45 46 47 1.4092 0.9945 1.2766 1.2436 1.2774 1.4759 1.3752 1.0232 1.4034 1.379 1.0426 1.3948 1.0267 1.3603 1.3695 1.5649 1.5515 1.1069 1.1058 1.5283 1.1056 1.5313 1.1045 1.1039 1.5542 1.5453 1.1093 1.1085 1.5185 1.1083 1.1095 1.5441 1.1096 1.1093 1.4216 1.4175 1.4065 1.0972 1.1065 1.1063 1.1057 1.098 1.4271 1.0934 1.5209 1.1033 1.1036 1.1027 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 17 10 10 23 7 7 16 6 6 21 20 10 10 10 11 11 25 5 5 5 9 9 17 9 9 9 16 16 28 13 13 13 14 14 30 12 12 12 15 15 32 12 12 12 19 19 34 13 13 18 2 2 6 1 1 3 15 15 22 14 14 14 38 38 39 8 8 15 7 7 8 18 18 21 4 4 5 23 23 23 45 45 46 1 5 5 5 6 6 6 7 7 7 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 24 24 24 48 23 36 36 16 42 42 21 44 44 21 11 25 26 25 26 26 9 17 27 17 27 27 16 28 29 28 29 29 14 30 31 30 31 31 15 32 33 32 33 33 19 34 35 34 35 35 18 20 20 6 11 11 3 10 10 22 37 37 38 39 40 39 40 40 15 41 41 8 22 22 21 43 43 5 24 24 45 46 47 46 47 47 109.8341 124.1272 115.9159 119.4867 118.4207 118.6162 120.8796 122.2024 113.6259 118.7155 117.7485 113.2962 108.3574 108.5242 109.7305 109.0046 107.7776 113.4167 110.5764 108.4546 108.1656 108.6575 107.385 112.4375 110.4538 108.2792 111.3915 106.2144 107.8206 112.7055 109.2868 109.1551 109.5196 109.7282 106.2374 113.4711 108.6872 108.4166 109.5662 110.0297 106.417 112.8792 109.1491 109.1694 109.6443 109.5562 106.2227 122.1228 121.7212 116.1481 122.0828 122.9588 114.9166 122.5273 111.7011 125.695 121.0071 119.703 119.2888 110.9879 110.9419 111.5362 107.5833 107.8129 107.8094 124.6887 115.2355 120.0741 114.1107 123.2569 122.5954 117.8118 120.7761 121.412 122.7193 120.9564 116.3242 109.2141 108.8505 113.489 107.118 109.0158 108.9587 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 48 48 23 23 23 36 36 36 10 10 36 36 16 16 42 42 7 7 42 42 6 6 44 44 21 21 20 20 11 11 11 25 25 25 26 26 26 10 10 10 25 25 25 26 26 26 5 5 9 9 27 27 9 9 28 28 29 29 14 14 14 30 30 30 31 31 31 13 13 13 30 30 30 31 31 31 12 12 32 32 33 33 12 12 12 34 34 34 35 35 35 13 13 20 20 13 13 18 18 15 15 37 37 7 7 8 8 4 4 4 5 5 1 1 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 18 18 18 18 21 21 21 21 23 23 23 23 23 17 17 10 10 10 10 10 10 23 23 23 23 7 7 7 7 16 16 16 16 21 21 21 21 20 20 21 21 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 17 17 17 17 17 17 16 16 16 16 16 16 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 19 19 19 19 19 19 19 19 19 18 18 18 18 20 20 20 20 22 22 22 22 22 22 22 22 24 24 24 24 24 3 10 9 17 27 9 17 27 4 24 4 24 21 44 21 44 2 11 2 11 8 22 8 22 15 41 7 22 5 17 27 5 17 27 5 17 27 16 28 29 16 28 29 16 28 29 1 3 1 3 1 3 2 6 2 6 2 6 15 32 33 15 32 33 15 32 33 19 34 35 19 34 35 19 34 35 18 20 18 20 18 20 38 39 40 38 39 40 38 39 40 22 37 22 37 8 41 8 41 21 43 21 43 18 43 18 43 45 46 47 45 46 -0.2915 -177.2747 97.0467 -141.2527 -23.7538 -90.8869 30.8137 148.3126 -5.2986 174.5875 -177.0992 2.7869 -147.949 5.5905 48.306 -158.1545 3.3498 -174.3662 166.7129 -11.0031 168.3713 -13.7935 16.1126 -166.0522 0.0852 179.6137 177.6824 -0.169 -67.6284 169.3337 53.0576 54.3874 -68.6506 175.0733 171.1602 48.1223 -68.1538 -74.6185 50.4935 168.3451 164.1353 -70.7527 47.0989 46.3221 171.434 -70.7143 -21.2144 161.9177 103.5317 -73.3362 -139.3686 43.7635 -81.7675 95.9261 153.6353 -28.6711 36.4925 -145.8138 179.0902 -58.7496 56.533 57.0742 179.2344 -65.483 -58.7213 63.4389 178.7215 -179.8951 -57.7009 58.0087 -58.0106 64.1836 179.8932 58.2398 -179.566 -63.8563 -74.8909 104.0488 163.4384 -17.6219 46.7699 -134.2904 59.785 -59.7697 -179.9745 -62.1308 178.3145 58.1097 -178.3365 62.1088 -58.096 178.771 -1.617 -0.2243 179.3877 -178.892 1.6008 0.1076 -179.3995 0.1505 -179.9646 -179.4631 0.4218 -177.6006 2.5153 0.0541 -179.8301 -57.7416 58.8966 -179.5907 122.3701 -120.9917 -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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 312.1955999999998 AuxInfo=1/0/N:19,24,14,12,13,18,9,22,11,20,23,15,10,21,16,17,8,5,7,6,4,2,1,3/CRV:6.3,8.3,10.3,11.3,12.3,14.3,15.3,16.3,17.2,21.1,22.1,24.1/rA:48OO1O1O1NNNN2CCCCCCC3C3C3C3CC3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;;;s5s9;s9;;s12;s12;s13;s2s6s11;s1s3s10;s15;s14;s8s15;s7s8;s18s21;s4s5;s23;s9;s9;s10;s11;s11;s12;s12;s13;s13;s14;s14;s5;s18;s19;s19;s19;s20;s6;s22;s7;s24;s24;s24;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.856424 0.000000 2.241573 5.175959 0.000000 4.794321 4.739919 4.731113 0.000000 2.707285 4.993268 3.492632 2.275380 0.000000 5.960860 2.289956 5.389507 2.950317 4.142706 0.000000 6.997352 2.799134 6.040216 3.835538 5.302402 1.410018 0.000000 7.776163 3.981290 6.183947 5.361482 6.645778 3.552268 2.376351 0.000000 3.025318 3.101671 3.390574 3.679076 2.510842 3.469645 4.673709 5.989211 0.000000 2.390140 3.906748 2.474373 2.784253 1.476669 3.590376 4.655988 5.730366 1.541149 0.000000 4.466482 2.417031 4.693368 3.441518 3.136203 2.468380 3.799759 5.579526 1.529013 2.548787 0.000000 8.045498 7.231069 5.864093 7.403884 7.993171 7.085247 6.435488 4.524317 7.903981 7.055049 8.343246 0.000000 8.424584 7.076554 6.386765 6.851337 7.863074 6.526645 5.706921 3.790921 7.962509 7.079054 8.157803 1.537405 0.000000 9.170045 8.744513 6.986339 8.761164 9.292599 8.606058 7.937081 5.959451 9.317545 8.407027 9.833798 1.534211 2.539082 0.000000 7.621450 5.708891 5.723635 5.630325 6.782229 5.047811 4.208809 2.430521 6.760009 5.982476 6.796927 2.500662 1.499969 3.865079 0.000000 5.323565 1.216692 4.893475 3.615866 4.005174 1.407468 2.465849 4.170353 2.503091 3.148861 1.520486 7.385176 7.102756 8.911129 5.683631 0.000000 1.378887 4.874982 1.201831 4.047440 2.439625 4.933719 5.826144 6.430570 2.504403 1.531939 3.871498 6.784162 7.112349 7.988376 6.266363 4.388461 0.000000 6.625661 5.331054 4.938725 4.330784 5.545287 4.299786 3.752979 2.809373 5.875086 4.922856 5.942742 3.352961 2.532020 4.707861 1.403104 5.027963 5.314039 0.000000 9.182018 9.223620 6.990290 9.539308 9.737651 9.382418 8.842718 6.926486 9.607983 8.761225 10.303471 2.531013 3.897983 1.526961 5.031661 9.480871 8.105680 5.776540 0.000000 8.118925 5.087859 6.280226 6.012449 7.220289 4.696988 3.621448 1.353967 6.770645 6.294851 6.595548 3.332333 2.529057 4.690563 1.410548 5.278904 6.741837 2.411306 5.751477 0.000000 6.825264 3.447274 5.476289 4.003551 5.406971 2.412083 1.450621 1.369433 5.001749 4.640540 4.538802 5.009931 4.264254 6.500930 2.764877 3.257482 5.525939 2.405731 7.452399 2.333233 0.000000 6.168982 4.250983 4.794942 3.285953 4.715411 2.934187 2.504516 2.439945 4.909413 4.126568 4.736304 4.562425 3.808148 6.001079 2.424609 3.794260 4.880287 1.394021 6.977994 2.765670 1.410497 0.000000 4.058842 5.302812 4.516837 1.223179 1.398940 3.846552 4.907735 6.418587 3.473180 2.503450 3.549179 8.088460 7.696858 9.395188 6.563938 4.171194 3.634748 5.237376 10.041370 7.025899 5.083402 4.319288 0.000000 4.862597 6.693355 5.691390 2.408848 2.448745 5.133113 6.175132 7.761988 4.716535 3.834839 4.751105 9.309096 8.856566 10.537538 7.797043 5.523194 4.767189 6.423235 11.208355 8.341089 6.409348 5.585046 1.497065 0.000000 2.809637 4.012371 3.851740 4.327664 2.716899 4.432619 5.705566 7.097156 1.109666 2.187860 2.171651 8.869601 8.990013 10.242058 7.825930 3.448249 2.825514 6.902477 10.449192 7.873763 6.097566 5.958982 3.838178 4.828805 0.000000 3.292081 2.787793 3.199414 4.518169 3.452151 3.815708 4.813421 5.787235 1.115021 2.184139 2.169564 7.523896 7.741144 8.920558 6.599082 2.647436 2.639032 5.907221 9.093946 6.511292 5.012242 5.064460 4.445186 5.754997 1.771840 0.000000 3.330679 3.513056 2.653250 2.371869 2.136817 2.900573 3.751474 4.667455 2.202514 1.134839 2.739217 6.150433 6.047130 7.553359 4.890524 2.769326 2.165096 3.827544 8.044874 5.204697 3.562375 2.997267 2.597875 4.070962 3.125066 2.608071 0.000000 4.702825 3.304054 5.162739 2.841828 2.791865 2.563509 3.972908 5.980706 2.188093 2.754328 1.107514 8.799104 8.474881 10.278769 7.098233 2.198139 4.223807 6.099214 10.846005 6.999258 4.792835 4.834350 2.874903 3.895863 2.601972 3.100202 2.960180 0.000000 5.088619 2.664503 5.505597 4.471009 4.035156 3.232052 4.483479 6.301864 2.172616 3.498610 1.113708 9.243083 9.097649 10.738977 7.724351 2.138592 4.673058 6.958781 11.153247 7.391841 5.375252 5.740061 4.502075 5.559273 2.413887 2.573732 3.809373 1.766890 0.000000 7.046896 6.903361 4.871735 6.784297 7.150646 6.752727 6.313598 4.716528 7.173953 6.233905 7.762414 1.107589 2.177910 2.178883 2.732688 6.965180 5.830277 3.129175 2.767190 3.723545 4.927626 4.279970 7.344799 8.547360 8.082861 6.825760 5.411717 8.204608 8.691866 0.000000 8.124271 6.774874 5.913426 7.662436 8.176486 6.942275 6.253090 4.218347 7.739824 7.088529 8.144218 1.107560 2.177915 2.178504 2.734747 7.103789 6.839897 3.745731 2.766309 3.099103 4.899059 4.739647 8.365954 9.681485 8.718798 7.230383 6.202809 8.716436 8.955474 1.762596 0.000000 9.469924 7.636378 7.421457 7.702706 8.843168 7.126947 6.141156 4.023891 8.833230 8.040109 8.916870 2.181368 1.109374 2.771249 2.154331 7.751028 8.139256 3.386302 4.192924 2.690148 4.753777 4.538765 8.621146 9.779751 9.888280 8.576988 6.980170 9.248445 9.811159 3.097659 2.546651 0.000000 8.567108 7.754243 6.624746 6.833589 7.908211 6.946241 6.206230 4.546187 8.345800 7.301680 8.573551 2.181183 1.109129 2.769248 2.154302 7.628045 7.314931 2.692093 4.191944 3.392889 4.786611 4.060071 7.638040 8.662178 9.336319 8.242563 6.291570 8.771755 9.575120 2.548348 3.097432 1.761630 0.000000 9.293407 9.297285 7.196902 8.743037 9.324714 8.925129 8.301268 6.465421 9.640944 8.589010 10.176139 2.177237 2.772382 1.107574 4.162527 9.330906 8.161941 4.793808 2.167579 5.207482 6.853035 6.161504 9.341955 10.369709 10.540697 9.352646 7.744801 10.519925 11.141117 2.544034 3.096099 3.095208 2.539902 0.000000 10.136808 9.201525 7.941016 9.442050 10.134580 9.069181 8.254549 6.109839 10.069920 9.229419 10.470626 2.177169 2.771893 1.107710 4.163300 9.434589 8.912995 5.217805 2.167476 4.779079 6.831826 6.489543 10.166148 11.324831 11.036920 9.652423 8.318001 10.924396 11.348071 3.096376 2.543647 2.541372 3.091450 1.767599 0.000000 2.363003 5.725018 3.784210 3.199232 1.019524 5.064842 6.276123 7.625766 2.901203 2.134288 3.701391 8.768091 8.733011 10.014253 7.712759 4.785366 2.647344 6.481742 10.359440 8.180988 6.407684 5.713245 2.128384 2.638125 2.707483 3.826036 3.028998 3.357689 4.422832 7.866665 8.956790 9.740614 8.752532 10.024695 10.903126 0.000000 6.454946 6.125712 4.818306 4.374395 5.456607 5.001735 4.649482 3.899620 6.181060 5.011669 6.416325 3.447963 2.751051 4.605041 2.165486 5.707583 5.230238 1.090261 5.648362 3.407157 3.399970 2.154346 5.131841 6.176203 7.127000 6.296370 4.013744 6.480401 7.485284 3.029856 4.097545 3.726304 2.508450 4.461736 5.247223 6.322481 0.000000 8.363508 9.020493 6.226003 9.116490 9.106938 9.186293 8.805504 7.100820 9.067189 8.164052 9.891034 2.799338 4.227218 2.183355 5.194719 9.209944 7.371762 5.696363 1.096193 6.030553 7.447367 6.846299 9.501070 10.630559 9.839020 8.574794 7.546073 10.421571 10.752639 2.581109 3.124594 4.762918 4.424608 2.538686 3.091817 9.654797 5.447230 0.000000 9.294539 8.926190 7.076071 9.791104 9.937122 9.329728 8.764819 6.782057 9.525785 8.838428 10.197538 2.801381 4.228078 2.183173 5.197513 9.318915 8.198572 6.059422 1.096281 5.667776 7.430980 7.145412 10.314736 11.565920 10.372560 8.904962 8.136350 10.833103 10.970973 3.129044 2.582420 4.424028 4.762701 3.091683 2.536190 10.566522 6.108421 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8.199833 10.390241 7.197849 6.135957 4.017290 10.536910 10.229435 9.555593 2.178931 1.108315 2.803643 2.159012 8.341961 11.351457 3.456812 4.242151 2.662147 4.791128 4.611118 9.458094 10.163225 11.517901 10.746653 9.259361 9.364889 10.162900 3.094480 2.526301 0.000000 12.084572 8.636671 11.539936 7.558442 9.857379 7.005210 6.225029 4.541208 10.273200 9.936661 9.212849 2.176282 1.109531 2.782296 2.165852 8.204174 11.174221 2.804086 4.225266 3.359352 4.838961 4.161486 8.771886 9.262759 11.163410 10.659159 9.063178 8.826703 9.822202 2.539247 3.091032 1.776097 0.000000 13.667738 10.915208 13.196365 9.259031 11.539402 9.130920 8.337120 6.597434 12.293053 11.728134 11.378983 2.178034 2.800734 1.109565 4.214840 10.419015 12.846346 4.817595 2.183416 5.330652 6.954280 6.212800 10.387678 10.680160 13.185590 12.702978 10.822782 10.938438 12.089193 2.536767 3.096539 3.125557 2.543063 0.000000 13.975059 10.876907 13.216041 9.814235 12.024590 9.305285 8.296122 6.270152 12.542470 12.005304 11.684965 2.178121 2.803400 1.109328 4.226039 10.554357 13.029838 5.241420 2.182102 4.939103 6.944248 6.543608 10.998377 11.493101 13.515270 12.805348 11.015497 11.402819 12.394065 3.095382 2.537405 2.569712 3.099070 1.774680 0.000000 2.162607 6.013816 3.826577 3.234457 1.023175 5.000903 6.202235 8.295735 3.070397 2.131966 3.902039 10.778036 10.540480 12.220612 9.215909 4.949353 2.585556 8.038561 12.691966 9.252366 7.028678 6.833015 2.079270 2.597235 2.926028 3.955298 2.959088 3.548533 4.659203 10.076288 10.722171 11.367637 10.789882 12.407899 12.940369 0.000000 9.623501 7.054803 9.369132 4.981946 7.306240 5.026219 4.637697 3.919673 8.034212 7.565794 7.071969 3.294043 2.792805 4.521903 2.184174 6.315425 8.842402 1.097197 5.488513 3.414707 3.425188 2.166104 6.148998 6.576350 8.854823 8.574427 6.781421 6.538491 7.802376 2.755852 3.890593 3.829154 2.687941 4.436463 5.221036 8.198680 0.000000 13.248361 11.608238 12.868129 9.258335 11.369569 9.623490 8.896140 7.424036 12.491584 11.633678 11.851542 2.841037 4.286361 2.198291 5.303590 10.990693 12.546952 5.648457 1.106503 6.338359 7.636009 6.859292 10.245348 10.415552 13.377423 12.914344 10.718471 11.395322 12.720457 2.619929 3.171901 4.808570 4.454065 2.549886 3.108552 12.144509 5.224369 0.000000 13.566557 11.570505 12.887799 9.815999 11.863895 9.788766 8.856124 7.131441 12.737491 11.913888 12.146078 2.840106 4.286505 2.197521 5.310979 11.118456 12.735238 6.014779 1.106255 6.009146 7.625385 7.160742 10.866970 11.251926 13.703348 13.014536 10.913374 11.843190 13.010846 3.166329 2.624520 4.463375 4.793640 3.108944 2.547475 12.690619 5.907827 1.785417 0.000000 14.818660 12.670106 14.288077 10.777836 12.933640 10.841702 9.977984 8.213513 13.871388 13.105271 13.153467 3.538295 4.779201 2.204583 6.079000 12.177058 14.036291 6.731212 1.105674 6.981771 8.661368 8.028331 11.829717 12.073961 14.796213 14.229300 12.150216 12.754152 13.967172 3.822773 3.827020 4.929846 4.907613 2.531894 2.530329 13.750904 6.413008 1.787563 1.787323 0.000000 10.969888 6.661547 9.771894 7.305293 9.232747 5.691529 4.400368 2.080765 8.950040 8.764619 8.074443 3.731276 2.787256 4.860963 2.185117 6.683792 9.775624 3.418523 6.033736 1.098023 3.308268 3.868875 8.562507 9.575264 9.997490 8.961482 7.752072 8.137006 8.657898 4.392745 3.448760 2.439239 3.667477 5.399645 4.668696 10.245141 4.344472 6.502937 5.904609 6.886780 0.000000 5.417958 3.251709 5.046298 1.734122 3.287336 1.042552 2.111378 4.107413 3.347821 3.071298 2.615173 7.233654 6.655687 8.738930 5.206371 2.112862 4.471020 4.194602 9.541119 5.091087 2.791935 2.814732 2.790476 4.118582 4.252902 3.894490 2.397936 2.380934 3.592254 6.798226 7.212345 7.345043 6.967904 8.950186 9.272273 4.304894 4.704246 9.261576 9.573902 10.600971 6.090080 0.000000 7.337548 4.880233 7.097008 2.738511 5.000134 2.675409 2.772037 3.440121 5.534998 5.154978 4.601054 5.349167 4.750095 6.778238 3.455093 3.957153 6.513098 2.178925 7.656513 3.864926 2.204239 1.093436 3.989650 4.782394 6.358033 6.110437 4.435369 4.099139 5.403402 4.855267 5.563567 5.584158 4.905583 6.861075 7.382956 5.951946 2.502830 7.364635 7.854776 8.669342 4.961851 2.226909 0.000000 7.215488 2.312698 5.891898 4.635175 5.785025 2.044154 1.026714 2.490184 4.731274 4.919232 3.998296 7.054742 6.220591 8.539134 4.738599 2.488294 5.917644 4.514233 9.519154 3.844899 2.091785 3.384226 5.640611 7.041225 5.790163 4.574446 4.064975 4.461242 4.556195 7.067045 6.799234 6.484482 6.792007 8.936939 8.731066 6.771442 5.491479 9.574913 9.380425 10.547850 4.474814 2.945508 3.770957 0.000000 5.517953 6.973278 6.809340 2.743054 3.193608 5.224739 6.341570 7.923617 5.166825 4.536026 4.909757 9.294714 9.047901 10.553368 7.976587 5.701651 5.649138 6.582962 11.070069 8.496092 6.572002 5.736899 2.152883 1.103270 5.224593 6.234469 4.767315 3.904181 5.607929 8.448078 9.568513 10.023215 8.984257 10.471773 11.397482 3.389424 6.324844 10.407771 11.343409 12.026617 9.589640 4.282820 4.651900 7.219905 0.000000 5.146962 7.447578 6.383264 2.744609 3.181626 5.507188 6.418177 7.857176 5.573543 4.479160 5.627644 8.830904 8.859808 10.086454 7.846090 6.194559 5.314413 6.520661 10.387952 8.371511 6.581603 5.762020 2.148434 1.103583 5.790691 6.523309 4.524795 4.806195 6.527390 7.918987 8.971541 9.863787 8.942439 10.135057 10.978677 3.351374 6.270251 9.662360 10.548633 11.366811 9.431974 4.474360 4.783885 7.327138 1.775344 0.000000 4.236285 7.421785 5.946722 3.360037 2.579811 5.895052 7.051448 8.837590 4.941762 4.051847 5.231520 10.412455 10.293613 11.719665 9.159507 6.196520 4.739631 7.827426 12.103168 9.537072 7.504418 6.873813 2.205915 1.102685 4.823771 5.956857 4.532370 4.446072 5.970301 9.554828 10.536319 11.252081 10.365172 11.755937 12.568731 2.264260 7.678541 11.412450 12.252453 13.094649 10.602360 4.967242 5.846965 7.840421 1.796079 1.795695 0.000000 0.994505 7.047266 2.417924 5.720592 3.602451 6.703865 7.631088 9.722095 4.131225 3.299868 5.602700 12.572735 12.447365 14.056866 11.075893 6.400349 1.981347 10.127183 14.403318 10.818248 8.685828 8.877796 4.858799 5.525671 3.951360 4.271618 4.028404 5.819260 6.229610 11.973584 12.268438 13.154101 12.910580 14.441326 14.688673 3.112486 10.485162 13.926746 14.184170 15.494288 11.657963 6.299432 8.229415 7.895001 6.450204 5.975243 5.068745 0.000000 0.3818660 0.0819263 0.0746311 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= 275 275 275 276 276 MxSgAt= 48 MxSgA2= 48. 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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= 18528 NPrTT= 94104 LenC2= 14133 LenP2D= 42830. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 288 RedAO= T EigKep= 1.30D-03 NBF= 288 NBsUse= 288 1.00D-06 EigRej= -1.00D+00 NBFU= 288 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= 268 268 268 268 268 MxSgAt= 48 MxSgA2= 48. 1 Closed 1 0 1 -1141.98890296266 -1141.84556525399 0.143337708664 -1142.35264907610 -0.507083822101 -1142.36571663796 -0.013067561861 -1142.55434316823 -0.188626530273 -1142.56253375517 -0.008190586936 -1142.56441329265 -0.001879537486 -1142.56468397223 -0.000270679575 -1142.56470350271 -0.000019530481 -1142.56478829995 -0.000084797244 -1142.56478753579 0.000000764160 -1142.56478899867 -0.000001462877 -1142.56478916020 -0.000000161526 -1142.56478921406 -0.000000053860 -1142.56478921759 -0.000000003533 -1142.56478921780 -0.000000000212 -1142.56478921785 -0.000000000045 -1142.56478921787 -0.000000000029 -1142.56478922 18 1.137984201321e+03 -6.862840877899e+03 2.484916954980e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=878306110. IVT= 270934 IEndB= 270934 NGot= 939524096 MDV= 73286627 LenX= 73286627 LenY= 73203242 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= 41616 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -2.13856043e+00 -2.55290970e+00 -1.24215606e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 8 8 8 8 7 7 7 7 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 -0.030188781 -0.010531392 -0.004486224 0.020795275 0.021580148 0.066232951 0.063099363 -0.014215356 0.031182669 0.050853140 0.045214092 -0.008730560 0.004770216 0.008160839 -0.004407097 -0.012077956 -0.010739003 -0.014837025 0.012384084 -0.001199639 0.020472017 -0.008888604 0.006725318 -0.003988519 -0.006741107 -0.002012272 0.013543565 0.014752210 -0.003471291 -0.000925311 -0.011347332 0.008383401 -0.004307850 0.003186423 -0.002206640 0.000332212 0.004793181 0.000847241 -0.003667870 0.000820300 -0.000692778 0.000465149 0.011266155 0.002122968 -0.000692083 -0.009596605 -0.010021957 -0.068221503 -0.035177907 0.019413238 -0.026267907 -0.001178789 -0.003677681 0.000041062 0.003396070 -0.003816784 0.002540732 -0.002755242 0.000794119 0.000538914 0.002200388 0.019688478 0.003530643 -0.012323035 0.000470630 -0.005272388 -0.045750610 -0.041466072 0.021685475 -0.003197538 -0.001961913 -0.020963971 0.002394326 -0.001950752 -0.002119729 -0.000123720 0.000984304 -0.004795694 -0.017278497 -0.008291218 0.002036002 0.002935596 -0.001315912 0.000685264 0.004773989 -0.002836982 0.000131240 -0.000229273 -0.000812269 -0.001119434 0.000972194 0.000993879 0.000188303 -0.000555759 -0.000180169 0.002586058 -0.001412427 -0.001534158 0.001117883 -0.000847268 -0.000263697 -0.001400375 0.000161740 0.001554201 0.000044884 -0.001190686 -0.002983382 -0.002140364 0.000733043 -0.003424870 -0.002221587 -0.005455163 -0.003546206 -0.001217969 -0.000733010 0.004374606 0.004787735 0.005401188 -0.004377921 0.001592752 0.001017431 -0.000632733 -0.000379203 -0.004917828 0.003145782 0.008270666 -0.000868232 0.000806982 -0.000480475 0.002919827 -0.008086148 -0.008034628 0.000679214 0.000575390 0.003631526 -0.000213925 -0.003788481 0.002554181 -0.004234900 0.000602719 0.003019151 0.002978840 0.003599345 -0.000533271 0.068221503 0.014874427 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1142.58925703457 -1142.58929877673 -0.000041742156 -1142.58923256154 0.000066215187 -1142.58921449409 0.000018067454 -1142.58923404028 -0.000019546189 -1142.58923482060 -0.000000780322 -1142.58923486360 -0.000000042996 -1142.58923488296 -0.000000019362 -1142.58923488430 -0.000000001347 -1142.58923488438 -0.000000000080 -1142.58923488439 -0.000000000008 -1142.58923488 11 1.137182650004e+03 -6.653676836550e+03 2.380551412024e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=878306110. IVT= 270934 IEndB= 270934 NGot= 939524096 MDV= 73286627 LenX= 73286627 LenY= 73203242 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= 41616 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.846498 -18.799256 -18.768595 -18.723462 -14.063616 -14.045752 -14.035820 -13.978347 -10.070664 -10.040065 -9.990471 -9.989814 -9.963919 -9.931155 -9.929287 -9.917646 -9.916497 -9.905106 -9.898151 -9.897393 -9.890941 -9.886343 -9.884977 -9.877357 -1.050224 -0.981675 -0.971907 -0.954666 -0.900560 -0.884020 -0.849629 -0.768747 -0.751945 -0.730172 -0.705789 -0.705075 -0.682394 -0.672935 -0.634544 -0.610454 -0.584725 -0.576001 -0.570019 -0.566250 -0.537467 -0.533950 -0.513157 -0.509943 -0.495982 -0.471567 -0.456555 -0.449746 -0.442726 -0.439975 -0.433087 -0.422939 -0.420892 -0.409442 -0.401401 -0.397823 -0.389982 -0.385159 -0.378239 -0.376924 -0.375261 -0.370215 -0.361200 -0.353925 -0.348574 -0.347794 -0.343936 -0.333932 -0.329935 -0.326129 -0.323465 -0.313454 -0.308177 -0.296774 -0.292002 -0.279353 -0.274377 -0.273310 -0.270382 -0.249922 -0.244742 -0.238021 -0.218356 -0.198217 -0.193188 -0.156110 -0.084228 -0.057704 -0.041659 -0.025391 -0.003238 0.001828 0.044951 0.074777 0.079672 0.086450 0.087949 0.090483 0.095566 0.098973 0.102665 0.104822 0.109595 0.115567 0.122691 0.125807 0.132580 0.135319 0.138427 0.144933 0.145443 0.150718 0.152976 0.155764 0.162829 0.168296 0.169803 0.170341 0.174385 0.183364 0.185101 0.189056 0.191852 0.201782 0.204847 0.210502 0.214056 0.220848 0.226191 0.230389 0.233887 0.239748 0.245789 0.249246 0.252019 0.255441 0.261244 0.274514 0.276110 0.280891 0.283482 0.288593 0.301865 0.303588 0.315491 0.317109 0.321212 0.323811 0.329080 0.332802 0.336522 0.341603 0.348235 0.357595 0.360931 0.365539 0.374665 0.379065 0.381654 0.388984 0.389523 0.398397 0.404616 0.409056 0.412795 0.422386 0.430508 0.434821 0.439635 0.448668 0.449991 0.459330 0.466591 0.469377 0.473790 0.486237 0.493472 0.496548 0.514854 0.515674 0.530465 0.546316 0.565880 0.572655 0.576411 0.585691 0.588690 0.599037 0.607969 0.632267 0.639212 0.640755 0.646170 0.656886 0.663823 0.675583 0.690369 0.699648 0.718609 0.735548 0.743661 0.754528 0.767505 0.777865 0.790003 0.807415 0.811238 0.823811 0.833973 0.848931 0.853581 0.867460 0.881798 0.882880 0.911695 0.923342 0.926491 0.945659 0.952895 0.964948 0.974430 0.993755 0.998006 1.006198 1.008900 1.020213 1.035722 1.040869 1.044595 1.061292 1.074307 1.085269 1.091449 1.101848 1.110187 1.114512 1.128628 1.144499 1.145972 1.159116 1.188954 1.194098 1.202805 1.210722 1.228216 1.267197 1.287651 1.315063 1.340709 1.394981 1.400049 1.419215 1.442713 1.456507 1.475702 1.562469 1.586302 1.667259 1.683005 1.735687 22.347200 22.352092 22.371763 22.460085 22.507335 22.545478 22.560743 22.585497 22.591473 22.612393 22.620795 22.645862 22.660718 22.676916 22.693782 22.765801 31.449178 31.475413 31.516717 31.576490 41.420139 41.503542 41.538529 41.564654 29.116369 29.116696 29.117059 29.118149 22.045134 22.044781 22.045901 22.046164 15.956608 15.959006 15.957313 15.957764 15.956926 15.957470 15.955071 15.954895 15.955892 15.954880 15.955025 15.954581 15.957143 15.959007 15.958340 15.957741 2.508337 2.440790 2.853996 2.160592 2.368341 2.116314 1.939968 1.772348 1.726097 1.578272 1.535699 1.480252 1.574390 1.572665 1.578047 1.717526 1.598033 1.505364 1.763401 1.504903 1.618407 1.596531 1.482912 1.287505 1.460357 1.540526 1.278424 1.761132 1.302733 2.153292 1.442192 1.242355 1.304013 1.225382 1.211502 1.636725 1.472958 1.273235 1.779484 1.701252 1.095757 1.709472 1.474593 1.136591 1.393706 1.455695 1.373086 1.300414 1.419411 1.616550 1.711093 1.412211 2.225984 1.146035 1.366377 1.275629 2.170487 1.121373 1.693500 2.175551 2.346248 1.281458 1.644979 2.329362 1.850504 1.841087 2.328736 2.118580 1.553804 1.893656 1.952443 1.609884 1.306635 1.534735 1.447793 1.568023 2.023188 1.018635 1.606930 1.427423 1.414657 1.412617 1.398468 1.539425 1.677581 1.675856 1.286396 1.112398 1.315371 1.071861 1.430490 1.308005 1.336324 1.318192 1.659821 1.202130 1.257303 1.312952 1.460423 1.056412 1.320617 1.224816 1.308785 1.491948 1.549315 1.592486 1.279852 1.514013 1.415237 1.670898 1.794767 1.692528 1.488569 1.577681 1.591767 1.439374 1.347151 1.576406 1.341699 1.342326 1.418911 1.810692 1.345815 1.502643 1.509154 1.341130 1.448402 1.601199 1.532314 1.769857 1.417347 1.459644 1.858516 1.963127 1.793502 2.489789 1.905895 2.116251 2.124054 2.042263 2.074043 2.018288 2.216051 2.322337 2.031428 2.139242 2.415691 2.251843 2.062936 2.502582 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S 1.13234 0.85943 0.95048 0.88491 1.07370 1.18385 1.19353 0.31129 0.42630 0.43593 1.13252 0.85921 0.97132 0.85938 1.24141 1.05434 1.08009 0.46071 0.29537 0.33952 1.13256 0.85910 0.98166 0.85081 1.21816 1.10045 1.05095 0.40929 0.38590 0.20526 1.13242 0.85933 0.95706 0.87849 1.09720 1.12937 1.18167 0.27668 0.39555 0.41590 1.15918 0.83113 0.82797 0.70658 0.99352 1.09040 1.02662 0.12111 0.36301 0.25505 1.15920 0.83103 0.83171 0.73377 0.97426 1.06327 1.05013 0.18592 0.23726 0.29557 1.15913 0.83113 0.82387 0.74807 0.92304 1.16069 1.01224 0.09149 0.34046 0.22766 1.15970 0.83040 0.88166 0.73646 0.94279 0.96346 1.03465 -0.05711 0.30401 0.25752 1.17432 0.81417 0.72781 0.63622 0.88960 0.82277 0.93665 0.13179 0.06254 0.20239 1.17432 0.81407 0.73392 0.60249 0.93745 0.86724 0.80687 0.15523 0.03508 0.02411 1.17424 0.81415 0.72344 0.67186 0.86572 0.92953 0.88990 0.11646 0.18489 0.14463 1.17434 0.81424 0.72770 0.60592 0.87110 0.85862 0.91453 0.09761 0.08260 0.21412 1.17426 0.81417 0.72014 0.70016 0.87149 0.87882 0.92291 0.11524 0.12769 0.21795 1.17431 0.81430 0.72484 0.60555 0.86858 0.86955 0.91168 0.11215 0.07836 0.18049 1.17435 0.81403 0.75060 0.39549 0.89781 0.82868 0.86933 -0.20704 0.07782 -0.10786 1.17450 0.81415 0.78556 0.24290 0.85269 0.81093 0.82954 0.09834 0.08083 0.11401 1.17469 0.81385 0.81057 0.25020 0.81698 0.74197 0.86111 0.13068 0.15127 0.09111 1.17442 0.81401 0.75440 0.55155 0.91831 0.80398 0.87966 0.01527 0.23340 0.19120 1.17426 0.81436 0.72481 0.68525 0.91534 0.87050 0.91316 0.22540 0.14575 0.22711 1.17442 0.81406 0.76098 0.55189 0.87613 0.81628 0.89210 0.22726 0.22027 0.21445 1.17438 0.81422 0.77508 0.27045 0.82938 0.84483 0.88435 -0.08556 0.18841 0.14373 1.17430 0.81417 0.74723 0.50532 0.92993 0.83284 0.87889 0.10547 0.18593 0.15210 1.17459 0.81421 0.79876 0.22448 0.83587 0.79697 0.83654 0.04602 0.09878 0.08345 1.17418 0.81433 0.72675 0.71352 0.94161 0.90777 0.89347 0.21839 0.19499 0.17775 0.51210 0.27190 0.50741 0.22881 0.50388 0.19523 0.51232 0.25581 0.50760 0.24533 0.51421 0.28697 0.51311 0.27861 0.51299 0.28728 0.51192 0.28827 0.51404 0.29353 0.51403 0.28897 0.48501 0.16607 0.51627 0.24979 0.51091 0.27986 0.51078 0.27661 0.51135 0.27333 0.51781 0.23815 0.46000 0.15195 0.51307 0.23971 0.47653 0.18461 0.50308 0.23707 0.50233 0.23500 0.50985 0.26938 0.46762 0.13382 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 O O O O N N N N 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 -0.451765 -0.293882 -0.194133 -0.323662 -0.374569 -0.362133 -0.317784 -0.053553 -0.398264 -0.150784 -0.514829 -0.360775 -0.542819 -0.339812 0.506792 0.196548 0.157583 -0.336195 -0.695936 -0.547842 0.160735 -0.326183 0.290343 -0.762760 0.216001 0.263778 0.300889 0.231868 0.247063 0.198816 0.208278 0.199726 0.199805 0.192427 0.197005 0.348916 0.233942 0.209234 0.212613 0.215315 0.244041 0.388050 0.247214 0.338855 0.259859 0.262664 0.220765 0.398554 0.00000 -1.83627720e+00 -2.65725603e+00 -2.37093150e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -4.6674 -6.7541 -6.0263 10.1842 -99.9856 -153.8406 -142.9948 15.8666 16.3855 -1.0146 32.2881 -21.5669 -10.7211 15.8666 16.3855 -1.0146 -180.6066 -77.3229 -31.9652 -21.2605 -91.1570 -52.8646 4.9792 -20.4845 -27.0711 7.1222 -13204.5150 -2724.0098 -1365.3875 1124.7918 -473.6770 763.6845 -243.0938 -566.7430 -158.2951 -2834.4633 -2799.7401 -615.3367 -85.2233 -189.4062 225.9339 0 -1142.5892349 7.813E-9 6.149E-6 24.005382,-16.0344955,-7.9708865,11.7964501,12.1822052,-0.7543332 C01 [X(C16H24N4O4)] -1.8362772 -2.657256 -2.3709315 @ -0.000004728 -0.000008850 -0.000003638 0.000000486 -0.000000849 0.000000968 0.000002027 -0.000000584 0.000008361 -0.000004352 0.000002389 0.000003755 -0.000003228 0.000003998 0.000009194 -0.000028009 0.000001470 -0.000019007 -0.000016891 -0.000010798 0.000012888 0.000000762 -0.000001074 -0.000003193 -0.000001767 0.000005207 0.000001885 -0.000001371 -0.000013508 0.000002654 -0.000000289 0.000001010 -0.000004415 0.000001715 -0.000007239 0.000004249 0.000000304 0.000008755 -0.000001962 0.000000342 0.000010425 -0.000006205 -0.000003424 -0.000003107 -0.000006019 -0.000000068 -0.000000329 -0.000004349 0.000005619 0.000009289 0.000001747 0.000005434 0.000003056 -0.000004489 0.000003349 -0.000004709 0.000001466 0.000005320 0.000009175 -0.000003452 0.000036449 -0.000010098 -0.000007373 -0.000003642 0.000004316 0.000003140 0.000004275 0.000005094 0.000000246 0.000005737 -0.000012543 -0.000000629 -0.000002535 -0.000002300 0.000003756 0.000000102 -0.000003263 0.000001459 0.000000172 -0.000000255 0.000002185 0.000001210 -0.000001730 0.000001082 -0.000002469 -0.000003032 -0.000000532 0.000000149 0.000001808 -0.000002406 0.000002000 0.000002480 -0.000003096 0.000000811 0.000002008 -0.000004438 -0.000002483 -0.000003972 -0.000002739 -0.000000418 0.000001524 -0.000002449 0.000000655 0.000002505 -0.000003468 0.000000323 -0.000003562 0.000003341 0.000000252 -0.000000279 -0.000000145 0.000000546 0.000002540 -0.000001830 0.000002022 0.000005112 -0.000002787 0.000001334 0.000001780 -0.000003026 0.000001115 -0.000001508 -0.000001307 0.000002877 0.000001896 0.000011221 -0.000000554 0.000000630 0.000000374 -0.000001135 0.000010569 0.000004808 -0.000004353 -0.000001435 0.000001066 -0.000003159 -0.000001035 0.000002659 -0.000002691 -0.000000554 0.000004003 0.000002177 -0.000000423 0.000006445 312.1955999999998 AuxInfo=1/0/N:19,24,14,12,13,18,9,22,11,20,23,15,10,21,16,17,8,5,7,6,4,2,1,3/CRV:6.3,8.3,10.3,11.3,12.3,14.3,15.3,16.3,17.2,21.1,22.1,24.1/rA:48OO1O1O1NNNN2CCCCCCC3C3C3C3CC3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;;;s5s9;s9;;s12;s12;s13;s2s6s11;s1s3s10;s15;s14;s8s15;s7s8;s18s21;s4s5;s23;s9;s9;s10;s11;s11;s12;s12;s13;s13;s14;s14;s5;s18;s19;s19;s19;s20;s6;s22;s7;s24;s24;s24;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2020 CBGUSER 000180711 EM64L-G09RevD.01 20-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 138 C1[X(C16H24N4O4)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 312.1955999999998 0 1 AuxInfo=1/0/N:19,24,14,12,13,18,9,22,11,20,23,15,10,21,16,17,8,5,7,6,4,2,1,3/CRV:6.3,8.3,10.3,11.3,12.3,14.3,15.3,16.3,17.2,21.1,22.1,24.1/rA:48OO1O1O1NNNN2CCCCCCC3C3C3C3CC3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;;;s5s9;s9;;s12;s12;s13;s2s6s11;s1s3s10;s15;s14;s8s15;s7s8;s18s21;s4s5;s23;s9;s9;s10;s11;s11;s12;s12;s13;s13;s14;s14;s5;s18;s19;s19;s19;s20;s6;s22;s7;s24;s24;s24;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-7226.inp" -scrdir="/scratch/" chk=000180711-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 000180711 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 16 16 16 16 14 14 14 14 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 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 2 2 2 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000234 0.000057 0.062579 0.024805 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.387072e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1993.3535907177 288 672 288 90 90 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 48 48 48 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 0 312.1955999999998 AuxInfo=1/0/N:19,24,14,12,13,18,9,22,11,20,23,15,10,21,16,17,8,5,7,6,4,2,1,3/CRV:6.3,8.3,10.3,11.3,12.3,14.3,15.3,16.3,17.2,21.1,22.1,24.1/rA:48OO1O1O1NNNN2CCCCCCC3C3C3C3CC3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;;;s5s9;s9;;s12;s12;s13;s2s6s11;s1s3s10;s15;s14;s8s15;s7s8;s18s21;s4s5;s23;s9;s9;s10;s11;s11;s12;s12;s13;s13;s14;s14;s5;s18;s19;s19;s19;s20;s6;s22;s7;s24;s24;s24;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.367639 0.000000 2.327412 5.208897 0.000000 4.784501 4.784617 5.115881 0.000000 2.616364 5.167011 3.642802 2.328557 0.000000 5.874739 2.324106 5.160724 2.762794 3.997194 0.000000 6.881442 2.730090 5.827182 3.756988 5.187339 1.403394 0.000000 9.008177 4.692013 7.853702 5.483989 7.275981 3.630734 2.319839 0.000000 3.357645 3.271870 3.144383 3.682713 2.542300 3.362260 4.552245 6.870956 0.000000 2.431863 4.156423 2.469830 2.899421 1.475932 3.452681 4.536188 6.743785 1.564946 0.000000 4.753980 2.470172 4.525474 3.348869 3.168847 2.454724 3.756427 6.015325 1.551502 2.603209 0.000000 11.843805 9.146635 11.197444 7.673030 9.874768 7.374603 6.477326 4.740423 10.520839 9.909437 9.727236 0.000000 11.668700 8.235438 10.961504 7.346001 9.586566 6.643194 5.712078 3.840355 9.936449 9.544188 8.975727 1.554208 0.000000 13.330062 10.631781 12.721866 9.114627 11.338087 8.886397 7.990013 6.160330 12.044644 11.427260 11.219984 1.545263 2.580204 0.000000 10.292015 6.737626 9.535987 6.050032 8.236408 5.139459 4.196198 2.460531 8.448516 8.108873 7.497486 2.569287 1.518469 3.941456 0.000000 5.611355 1.276637 4.819058 3.545609 4.052496 1.378972 2.390232 4.624571 2.562342 3.252593 1.531295 8.684388 7.867091 10.187083 6.359529 0.000000 1.409150 5.148974 1.243611 4.237343 2.469719 4.774687 5.672707 7.802570 2.505187 1.528275 3.905809 10.943547 10.695092 12.460679 9.276017 4.491318 0.000000 9.292177 6.241934 8.797872 4.819244 7.085538 4.338453 3.730872 2.822520 7.527356 7.133929 6.566186 3.310439 2.573412 4.710509 1.421620 5.627142 8.383310 0.000000 13.730063 11.639433 13.182599 9.728432 11.867228 9.790080 8.932924 7.231768 12.793278 12.014894 12.105996 2.574374 3.961903 1.544096 5.143433 11.131779 12.936040 5.757682 0.000000 10.088997 6.000971 9.041055 6.251956 8.241616 4.775557 3.570872 1.360275 8.083578 7.861430 7.182163 3.554013 2.564823 4.889643 1.417460 5.861710 8.942942 2.409620 6.048614 0.000000 7.908605 4.012115 6.997709 4.149250 6.007652 2.449719 1.394763 1.369547 5.771570 5.601408 4.878277 5.137148 4.322729 6.632536 2.805011 3.625850 6.779714 2.426468 7.636852 2.336828 0.000000 8.032790 4.938386 7.509539 3.666653 5.848541 2.939187 2.482934 2.453143 6.130110 5.799616 5.183882 4.577884 3.864028 6.044301 2.461571 4.247589 7.083066 1.406503 7.013312 2.771648 1.427069 0.000000 3.899491 5.411317 4.769611 1.277416 1.375232 3.727299 4.854612 6.714139 3.463074 2.519355 3.524103 8.840315 8.583397 10.257194 7.314180 4.171628 3.692937 6.065191 10.786562 7.517712 5.388302 4.941950 0.000000 4.625119 6.842969 5.966552 2.437991 2.461621 5.099244 6.189249 7.859115 4.770471 3.866346 4.811862 9.342316 9.199925 10.652302 8.079078 5.582020 4.813424 6.736137 11.080584 8.501458 6.525500 5.816865 1.520934 0.000000 3.214194 4.154039 3.561989 4.306426 2.744356 4.347919 5.600997 7.918408 1.106885 2.182967 2.189038 11.473996 10.886590 12.984177 9.413869 3.496303 2.795300 8.425605 13.724374 9.110528 6.783879 7.043042 3.807331 4.871828 0.000000 3.693924 2.982662 2.806229 4.517588 3.464714 3.666685 4.626009 6.901033 1.105805 2.184365 2.178841 10.844174 10.237508 12.382775 8.727161 2.698663 2.626861 7.952037 13.144023 8.188958 5.958749 6.549548 4.422157 5.788489 1.787575 0.000000 3.253760 3.777138 2.696721 2.549837 2.105655 2.757362 3.641373 5.762664 2.185952 1.105588 2.783133 8.939450 8.601337 10.467948 7.165888 2.884486 2.137206 6.272279 11.053613 6.870887 4.671464 4.954216 2.637635 4.109872 3.087723 2.555759 0.000000 4.882572 3.330032 5.074570 2.690221 2.807162 2.586611 3.982478 6.128887 2.196533 2.789175 1.104504 9.402500 8.689517 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2.841037 4.286362 2.198291 5.303591 10.990694 12.546952 5.648458 1.106502 6.338360 7.636009 6.859293 10.245349 10.415552 13.377423 12.914344 10.718471 11.395323 12.720457 2.619930 3.171901 4.808570 4.454066 2.549886 3.108551 12.144509 5.224369 0.000000 13.566557 11.570505 12.887799 9.815999 11.863895 9.788766 8.856125 7.131441 12.737491 11.913889 12.146078 2.840106 4.286505 2.197521 5.310979 11.118457 12.735238 6.014779 1.106254 6.009147 7.625385 7.160742 10.866970 11.251925 13.703348 13.014537 10.913374 11.843191 13.010847 3.166329 2.624520 4.463375 4.793640 3.108943 2.547474 12.690620 5.907827 1.785416 0.000000 14.818660 12.670106 14.288077 10.777836 12.933640 10.841703 9.977984 8.213513 13.871388 13.105271 13.153467 3.538295 4.779201 2.204583 6.079000 12.177058 14.036291 6.731212 1.105674 6.981771 8.661367 8.028331 11.829717 12.073961 14.796213 14.229301 12.150216 12.754152 13.967172 3.822774 3.827019 4.929846 4.907613 2.531894 2.530329 13.750904 6.413008 1.787563 1.787322 0.000000 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5.507189 6.418177 7.857176 5.573543 4.479160 5.627644 8.830904 8.859808 10.086453 7.846090 6.194558 5.314413 6.520660 10.387952 8.371511 6.581602 5.762020 2.148434 1.103583 5.790691 6.523309 4.524795 4.806195 6.527390 7.918986 8.971541 9.863786 8.942439 10.135056 10.978677 3.351374 6.270250 9.662361 10.548633 11.366812 9.431975 4.474360 4.783885 7.327138 1.775345 0.000000 4.236285 7.421785 5.946722 3.360037 2.579812 5.895053 7.051449 8.837591 4.941762 4.051848 5.231521 10.412456 10.293614 11.719665 9.159508 6.196520 4.739631 7.827426 12.103168 9.537072 7.504419 6.873814 2.205916 1.102686 4.823771 5.956857 4.532370 4.446072 5.970301 9.554828 10.536319 11.252081 10.365173 11.755937 12.568731 2.264261 7.678542 11.412451 12.252453 13.094650 10.602361 4.967243 5.846966 7.840421 1.796079 1.795696 0.000000 0.994505 7.047266 2.417924 5.720592 3.602451 6.703865 7.631088 9.722095 4.131225 3.299867 5.602700 12.572734 12.447365 14.056866 11.075892 6.400348 1.981347 10.127183 14.403318 10.818248 8.685828 8.877796 4.858799 5.525670 3.951359 4.271618 4.028404 5.819260 6.229609 11.973583 12.268438 13.154100 12.910579 14.441326 14.688673 3.112485 10.485162 13.926746 14.184170 15.494288 11.657963 6.299431 8.229415 7.895001 6.450204 5.975243 5.068745 0.000000 C16H24N4O4 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 0 312.1955999999998 AuxInfo=1/0/N:19,24,14,12,13,18,9,22,11,20,23,15,10,21,16,17,8,5,7,6,4,2,1,3/CRV:6.3,8.3,10.3,11.3,12.3,14.3,15.3,16.3,17.2,21.1,22.1,24.1/rA:48OO1O1O1NNNN2CCCCCCC3C3C3C3CC3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;;;s5s9;s9;;s12;s12;s13;s2s6s11;s1s3s10;s15;s14;s8s15;s7s8;s18s21;s4s5;s23;s9;s9;s10;s11;s11;s12;s12;s13;s13;s14;s14;s5;s18;s19;s19;s19;s20;s6;s22;s7;s24;s24;s24;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3818660 0.0819263 0.0746311 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= 18528 NPrTT= 94104 LenC2= 14133 LenP2D= 42830. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 288 RedAO= T EigKep= 1.30D-03 NBF= 288 NBsUse= 288 1.00D-06 EigRej= -1.00D+00 NBFU= 288 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= 268 268 268 268 268 MxSgAt= 48 MxSgA2= 48. 1 Closed 1 0 1 -1142.00683740584 -1141.31903127840 0.687806127437 -1142.06813112037 -0.749099841968 -1142.43708949405 -0.368958373686 -1142.53485318389 -0.097763689835 -1142.58211036313 -0.047257179242 -1142.58750850413 -0.005398140996 -1142.58889863230 -0.001390128174 -1142.58903584534 -0.000137213036 -1142.58906667403 -0.000030828697 -1142.58926882289 -0.000202148857 -1142.58926804133 0.000000781561 -1142.58926935928 -0.000001317952 -1142.58926939334 -0.000000034055 -1142.58926946706 -0.000000073719 -1142.58926947570 -0.000000008641 -1142.58926947624 -0.000000000547 -1142.58926947623 0.000000000014 -1142.58926947622 0.000000000008 -1142.58926948 19 1.137182353252e+03 -6.653676320560e+03 2.380551107114e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=878306590. IVT= 271414 IEndB= 271414 NGot= 939524096 MDV= 73286147 LenX= 73286147 LenY= 73202762 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= 41616 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= 48. Will process 49 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111111111111 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= 939523324 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=878049400. 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= 41616 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 147 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 144 vectors produced by pass 0 Test12= 1.78D-14 1.00D-09 XBig12= 5.81D+02 1.55D+01. AX will form 144 AO Fock derivatives at one time. 144 vectors produced by pass 1 Test12= 1.78D-14 1.00D-09 XBig12= 1.64D+02 2.34D+00. 144 vectors produced by pass 2 Test12= 1.78D-14 1.00D-09 XBig12= 3.65D-01 6.13D-02. 144 vectors produced by pass 3 Test12= 1.78D-14 1.00D-09 XBig12= 1.65D-04 8.22D-04. 90 vectors produced by pass 4 Test12= 1.78D-14 1.00D-09 XBig12= 1.52D-08 1.17D-05. 8 vectors produced by pass 5 Test12= 1.78D-14 1.00D-09 XBig12= 2.31D-12 1.13D-07. 3 vectors produced by pass 6 Test12= 1.78D-14 1.00D-09 XBig12= 8.29D-16 1.82D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 677 with 147 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 233.61 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 333.697 -14.949 206.272 1.936 -21.012 160.853 517.003 -26.157 377.583 5.717 -79.065 284.208 (Enter /mnt/data/applications/G09/g09/l716.exe) PT4632.500S 2017-09-20T14:28:44.000+02:00 -18.84651 -18.79926 -18.76860 -18.72346 -14.06361 -14.04574 -14.03583 -13.97835 -10.07067 -10.04006 -9.99046 -9.98982 -9.96393 -9.93116 -9.92928 -9.91765 -9.91651 -9.90512 -9.89815 -9.89741 -9.89094 -9.88635 -9.88498 -9.87736 -1.05023 -0.98167 -0.97191 -0.95467 -0.90056 -0.88402 -0.84963 -0.76875 -0.75195 -0.73017 -0.70579 -0.70508 -0.68240 -0.67294 -0.63454 -0.61046 -0.58473 -0.57600 -0.57002 -0.56625 -0.53747 -0.53395 -0.51316 -0.50995 -0.49599 -0.47157 -0.45656 -0.44975 -0.44273 -0.43998 -0.43309 -0.42294 -0.42089 -0.40944 -0.40140 -0.39782 -0.38998 -0.38516 -0.37824 -0.37693 -0.37526 -0.37022 -0.36120 -0.35393 -0.34858 -0.34779 -0.34394 -0.33393 -0.32994 -0.32613 -0.32346 -0.31345 -0.30818 -0.29677 -0.29200 -0.27935 -0.27438 -0.27331 -0.27039 -0.24992 -0.24474 -0.23803 -0.21835 -0.19821 -0.19319 -0.15611 -0.08423 -0.05770 -0.04167 -0.02539 -0.00324 0.00183 0.04495 0.07478 0.07968 0.08646 0.08795 0.09048 0.09556 0.09897 0.10266 0.10482 0.10958 0.11556 0.12270 0.12580 0.13257 0.13532 0.13843 0.14492 0.14543 0.15072 0.15297 0.15576 0.16284 0.16829 0.16980 0.17034 0.17439 0.18336 0.18509 0.18906 0.19185 0.20178 0.20483 0.21047 0.21405 0.22085 0.22619 0.23039 0.23387 0.23975 0.24578 0.24924 0.25202 0.25543 0.26120 0.27451 0.27606 0.28088 0.28347 0.28859 0.30179 0.30358 0.31548 0.31709 0.32119 0.32379 0.32909 0.33283 0.33650 0.34157 0.34823 0.35761 0.36092 0.36554 0.37468 0.37905 0.38163 0.38898 0.38950 0.39842 0.40459 0.40905 0.41280 0.42238 0.43052 0.43477 0.43964 0.44868 0.44999 0.45933 0.46660 0.46935 0.47380 0.48623 0.49348 0.49654 0.51488 0.51567 0.53046 0.54630 0.56588 0.57265 0.57641 0.58571 0.58869 0.59901 0.60796 0.63223 0.63919 0.64074 0.64615 0.65683 0.66381 0.67554 0.69034 0.69967 0.71861 0.73558 0.74368 0.75452 0.76754 0.77788 0.79003 0.80741 0.81121 0.82380 0.83396 0.84893 0.85359 0.86745 0.88180 0.88289 0.91167 0.92338 0.92649 0.94567 0.95288 0.96497 0.97442 0.99376 0.99801 1.00620 1.00890 1.02021 1.03572 1.04087 1.04461 1.06129 1.07431 1.08525 1.09145 1.10184 1.11019 1.11451 1.12863 1.14449 1.14597 1.15912 1.18894 1.19410 1.20280 1.21072 1.22821 1.26718 1.28766 1.31504 1.34065 1.39496 1.40005 1.41922 1.44270 1.45650 1.47569 1.56241 1.58629 1.66726 1.68302 1.73569 22.34720 22.35209 22.37177 22.46009 22.50732 22.54547 22.56074 22.58550 22.59146 22.61239 22.62079 22.64586 22.66071 22.67691 22.69378 22.76579 31.44918 31.47541 31.51672 31.57648 41.42013 41.50354 41.53852 41.56466 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 O O O O N N N N 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 -0.451775 -0.293983 -0.194124 -0.323676 -0.374582 -0.362190 -0.317754 -0.053514 -0.398248 -0.150621 -0.515188 -0.360857 -0.542617 -0.339938 0.506773 0.196982 0.157507 -0.336172 -0.695847 -0.547955 0.160536 -0.326077 0.290390 -0.762820 0.216013 0.263784 0.300823 0.231945 0.247119 0.198837 0.208297 0.199693 0.199754 0.192452 0.197042 0.348910 0.233917 0.209221 0.212605 0.215306 0.244079 0.388046 0.247183 0.338851 0.259871 0.262668 0.220773 0.398559 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 O O N N N N C C C C C C C C C C C C C C C C -0.053215 -0.293983 -0.194124 -0.323676 -0.025672 0.025856 0.021097 -0.053514 0.081550 0.150203 -0.036124 0.046278 -0.143170 0.049556 0.506773 0.196982 0.157507 -0.102255 -0.058716 -0.303877 0.160536 -0.078894 0.290390 -0.019508 0.00000 1.84922062e+00 3.40155032e+00 -1.03137204e+00 3.33696599e+02 -1.49494234e+01 2.06272491e+02 1.93572422e+00 -2.10117492e+01 1.60853244e+02 -4.1864 -0.0006 -0.0004 0.0009 3.1686 3.6840 12.9683 14.3613 28.3500 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 10.2633 14.1105 28.2939 35.7720 38.3814 49.2213 58.9351 64.5560 67.2109 71.5949 104.8087 105.9329 111.3959 118.6426 147.4120 160.0605 173.2800 199.3526 221.2761 228.8847 241.8414 255.4323 269.6451 293.3305 333.7529 350.1280 362.3618 373.2593 404.0612 410.7394 431.6030 482.8061 517.0000 525.8794 540.8320 557.6780 578.2213 594.0387 602.6257 611.3787 618.3836 647.0951 655.3010 686.7319 703.9385 728.3500 748.3538 780.5800 784.2899 809.7098 818.0620 840.7304 847.0320 861.1001 894.1201 917.3747 920.3795 933.1362 942.0880 960.5917 961.4601 992.3825 999.4532 1007.5502 1013.6013 1046.1132 1069.5819 1070.1832 1075.7303 1079.4094 1100.7904 1105.8897 1136.6570 1155.5441 1187.8686 1204.6095 1206.3859 1230.9345 1257.4430 1262.7464 1267.4080 1273.7262 1276.0246 1288.2517 1288.9809 1303.5756 1320.9525 1323.1441 1327.9001 1336.2890 1344.1729 1345.5781 1348.2964 1388.7911 1391.9148 1394.6690 1427.3862 1449.3779 1455.6040 1457.6811 1464.0411 1468.0901 1468.6273 1477.6069 1479.0725 1487.4939 1493.2235 1501.2054 1547.4401 1573.1565 1589.8596 1613.3975 1623.1070 1684.3201 2962.1328 2964.1103 2972.8161 2974.4562 2996.7206 3000.9719 3002.8067 3016.5494 3019.1297 3038.3411 3043.0261 3067.0444 3069.8963 3071.1342 3083.9212 3101.2545 3108.1388 3109.0620 3121.9297 3163.9300 3180.2597 3493.0460 3531.4934 3535.5018 4.0686 3.9966 4.5099 4.7820 7.8514 3.5913 2.5986 3.3099 1.5943 2.8694 2.5712 4.5347 3.3938 4.9827 4.8141 4.4747 4.8443 3.9178 3.8814 1.1561 5.5861 3.8067 3.9466 5.4611 3.4297 3.4193 4.6086 2.9860 3.2650 2.8517 3.5114 3.5396 2.9475 2.5179 3.2986 2.5483 2.6205 3.3189 2.0374 3.0894 2.6046 4.8140 1.2160 3.6770 3.8318 1.0781 4.2637 3.9593 1.2046 2.4508 1.5549 4.9727 1.4631 2.6751 1.6972 1.3001 2.4265 1.4472 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