Gaussian 09 GINC-KIMIK2132 CBGUSER 000029296 EM64L-G09RevD.01 3-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 258.21269999999987 0 1 AuxInfo=1/0/N:20,21,7,6,8,18,19,5,16,9,17,14,15,4,12,10,13,11,1,2,3/E:(1,2)/CRV:6.3,7.3,9.3,11.3,14.3,15.3,16.3,17.3,18.3,20.2/rA:46NN2NC3CCCCCC3C3C3C3CCC3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s5;s6;s7;s8;s2s4s9;s1s4;s11;s2s12;s1;s3s14;s12;s13;s16;s17s18;s3;s3;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s1;s14;s14;s15;s15;s16;s17;s18;s19;s20;s20;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-8288.inp" -scrdir="/scratch/" chk=000029296.chk nprocshared=8 mem=31GB #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 000029296 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 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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 1 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 11 12 12 13 14 14 14 15 15 16 16 17 17 18 18 19 20 20 20 21 21 21 11 14 32 10 13 15 20 21 5 10 11 6 22 23 7 24 25 8 26 27 9 28 29 10 30 31 12 13 16 17 15 33 34 35 36 18 37 19 38 19 39 40 41 42 43 44 45 46 1.421 1.4244 1.0115 1.3598 1.3447 1.4576 1.4643 1.464 1.5038 1.3922 1.3974 1.5288 1.0979 1.0907 1.5282 1.0976 1.0971 1.5281 1.0971 1.0972 1.5277 1.0971 1.0974 1.5056 1.0979 1.0965 1.4003 1.4051 1.4058 1.3923 1.5232 1.0924 1.096 1.0984 1.0991 1.3918 1.068 1.3969 1.0885 1.3891 1.0864 1.0861 1.0945 1.0961 1.0972 1.0957 1.096 1.0958 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 11 11 14 10 15 15 20 5 5 10 4 4 4 6 6 22 5 5 5 7 7 24 6 6 6 8 8 26 7 7 7 9 9 28 8 8 8 10 10 30 2 2 4 1 1 4 11 11 13 2 2 12 1 1 1 15 15 33 3 3 3 14 14 35 12 12 18 13 13 19 16 16 19 17 17 18 3 3 3 41 41 42 3 3 3 44 44 45 1 1 1 2 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 14 32 32 13 20 21 21 10 11 11 6 22 23 22 23 23 7 24 25 24 25 25 8 26 27 26 27 27 9 28 29 28 29 29 10 30 31 30 31 31 4 9 9 4 12 12 13 16 16 12 17 17 15 33 34 33 34 34 14 35 36 35 36 36 18 37 37 19 38 38 19 39 39 18 40 40 41 42 43 42 43 43 44 45 46 45 46 46 122.5393 118.3143 117.9282 119.5063 110.6304 110.6415 110.2634 122.7315 120.1657 117.1025 113.047 108.6787 113.6396 110.4036 106.2382 104.488 113.9675 108.0432 110.6933 107.1745 110.0951 106.5124 114.8797 109.5777 108.0951 109.5797 108.0987 106.2381 113.7635 110.0322 107.3343 110.7646 107.9928 106.6233 113.0769 108.0472 111.2566 108.3425 109.8022 106.0108 122.8364 115.4898 121.6738 119.7275 119.2935 120.978 117.8793 121.7622 120.3585 121.6967 120.1564 118.1469 109.63 107.0219 113.5504 106.6941 101.4476 117.9952 110.375 109.8326 111.1779 108.8755 110.0622 106.4167 120.402 131.655 106.4436 121.6141 119.7905 118.5951 119.5285 120.5652 119.8465 119.9499 119.9419 120.1048 111.9484 112.6363 110.2697 109.6337 104.5301 107.4183 110.6226 112.1672 110.5559 108.4077 106.5215 108.3658 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 14 14 32 32 11 11 11 32 32 32 13 13 10 10 20 20 20 21 21 21 15 15 15 21 21 21 15 15 15 20 20 20 10 10 10 11 11 11 5 5 11 11 5 5 10 10 4 4 4 22 22 22 23 23 23 5 5 5 24 24 24 25 25 25 6 6 6 26 26 26 27 27 27 7 7 7 28 28 28 29 29 29 8 8 30 30 31 31 1 1 4 4 11 11 16 16 11 11 13 13 2 2 12 12 1 1 1 33 33 33 34 34 34 12 12 37 37 13 13 38 38 16 16 39 39 1 1 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 14 16 16 16 16 17 17 17 17 18 18 18 18 11 11 11 11 14 14 14 14 14 14 10 10 13 13 15 15 15 15 15 15 20 20 20 20 20 20 21 21 21 21 21 21 5 5 5 5 5 5 10 10 10 10 11 11 11 11 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 12 12 12 12 13 13 13 13 16 16 16 16 17 17 17 17 15 15 15 15 15 15 15 15 15 18 18 18 18 19 19 19 19 19 19 19 19 4 12 4 12 15 33 34 15 33 34 4 9 12 17 14 35 36 14 35 36 41 42 43 41 42 43 44 45 46 44 45 46 6 22 23 6 22 23 2 9 2 9 1 12 1 12 7 24 25 7 24 25 7 24 25 8 26 27 8 26 27 8 26 27 9 28 29 9 28 29 9 28 29 10 30 31 10 30 31 10 30 31 2 4 2 4 2 4 13 16 13 16 2 17 2 17 18 37 18 37 19 38 19 38 3 35 36 3 35 36 3 35 36 19 39 19 39 18 40 18 40 17 40 17 40 -160.3781 19.9958 32.5035 -147.1225 148.6784 -95.9711 36.0145 -44.1562 71.1944 -156.82 0.1831 -179.7637 0.0288 179.992 -58.364 -178.4178 64.0703 179.1377 59.0838 -58.4281 74.3157 -49.7775 -169.7605 -162.9655 72.9413 -47.0417 -176.4559 62.3693 -58.705 60.8319 -60.3429 178.5827 -63.2491 59.6912 175.5564 116.9474 -120.1123 -4.2471 179.8497 -0.2068 -0.3411 179.6024 0.491 -179.8894 -179.3233 0.2963 79.1184 -161.8906 -45.6216 -42.8594 76.1317 -167.5993 -155.587 -36.5959 79.673 -65.4681 58.3805 173.749 175.0483 -61.1032 54.2653 59.5907 -176.5608 -61.1923 65.6647 -59.2846 -174.9292 -58.1827 176.868 61.2233 -173.5543 61.4964 -54.1483 -80.0229 160.0702 44.0927 44.5338 -75.3731 168.6494 160.946 41.0391 -74.9385 -116.1077 63.9448 3.6299 -176.3176 118.9845 -60.9629 179.5164 -0.5047 -0.1049 179.874 -0.065 179.9712 179.9558 -0.0081 -179.9853 16.026 -0.0069 -163.9956 -179.9492 -0.1175 0.0152 179.8469 178.8378 -60.5339 55.7512 63.2786 -176.0932 -59.808 -60.8277 59.8005 176.0857 0.0149 -177.1697 167.6067 -9.578 -0.0074 179.3237 -179.8411 -0.51 -0.0079 -179.3379 177.1973 -2.1327 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 3.00e-01 1.00e-07 1.00e-06 271 276 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 46 46 46 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= 15576 NPrTT= 78331 LenC2= 13695 LenP2D= 43075. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 260 RedAO= T EigKep= 4.69D-04 NBF= 260 NBsUse= 260 1.00D-06 EigRej= -1.00D+00 NBFU= 260 Using GEDIIS/GDIIS optimizer. local minimum Step number 17 out of a maximum of 271 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00135 0.00235 0.00500 0.00572 0.00605 0.00674 0.00834 0.00890 0.00946 0.01094 0.01449 0.01651 0.01745 0.01938 0.02084 0.02108 0.02133 0.02164 0.02172 0.02183 0.02201 0.02215 0.02249 0.02310 0.02481 0.02700 0.03028 0.03926 0.04459 0.04484 0.04711 0.04732 0.04778 0.04958 0.05368 0.05631 0.05665 0.06013 0.06564 0.07043 0.07101 0.07192 0.07472 0.07527 0.08272 0.08506 0.08695 0.08823 0.08965 0.09365 0.09563 0.09807 0.10243 0.12519 0.12639 0.12830 0.13000 0.14218 0.14412 0.15357 0.15821 0.15979 0.15994 0.15998 0.16017 0.16049 0.16071 0.16125 0.16228 0.16677 0.17832 0.18685 0.21729 0.21974 0.22074 0.22360 0.22680 0.22997 0.23824 0.24825 0.24876 0.25273 0.26838 0.28196 0.29063 0.29391 0.29754 0.30298 0.31327 0.32579 0.33768 0.33861 0.33911 0.33926 0.33938 0.33950 0.33972 0.33999 0.34003 0.34004 0.34039 0.34056 0.34106 0.34128 0.34156 0.34164 0.34291 0.34426 0.34540 0.34931 0.34986 0.35239 0.35278 0.35847 0.36602 0.37223 0.37408 0.38162 0.40865 0.41733 0.42537 0.43300 0.43912 0.45373 0.46061 0.46330 0.46858 0.48681 0.52129 0.53967 0.55044 0.82998 RFO step: Lambda=-1.29261368D-08. 1 2 0.00084771 0.00000035 0.00000037 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 A84 A85 A86 A87 A88 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 2.65073 2.79353 1.93053 2.55838 2.62070 2.79064 2.79090 2.79150 2.87982 2.71819 2.69087 2.94752 2.09570 2.09118 2.92444 2.09504 2.09385 2.92355 2.09916 2.09530 2.94078 2.09362 2.09393 2.87695 2.08450 2.09768 2.74919 2.73529 2.70964 2.70648 2.92873 2.09537 2.08162 2.08995 2.12587 2.64266 2.06542 2.63899 2.06835 2.70033 2.07050 2.07071 2.08481 2.11701 2.08709 2.08801 2.11598 2.08651 2.20442 2.01001 1.97895 2.05492 1.97961 1.97784 1.95424 2.07280 2.13912 2.06977 1.99411 1.90725 1.94652 1.89065 1.89111 1.82593 1.98402 1.89857 1.90384 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0.00028 0.00029 0.00033 0.00055 0.00056 0.00060 0.00037 0.00035 0.00036 0.00008 0.00006 0.00006 -0.00004 -0.00005 -0.00003 0.00021 0.00020 0.00022 -0.00021 -0.00025 -0.00030 -0.00008 -0.00012 -0.00017 0.00040 0.00034 0.00028 0.00022 -0.00022 -0.00018 -0.00009 -0.00006 -0.00008 -0.00010 -0.00011 -0.00006 -0.00008 -0.00009 -0.00001 -0.00003 -0.00003 0.00010 0.00009 0.00011 0.00014 0.00013 0.00015 0.00018 0.00016 0.00018 0.00012 0.00011 0.00015 0.00014 0.00013 0.00017 0.00013 0.00012 0.00016 -0.00007 -0.00006 0.00001 -0.00009 -0.00008 -0.00001 -0.00011 -0.00011 -0.00004 -0.00037 -0.00032 -0.00036 -0.00031 -0.00046 -0.00041 -0.00019 -0.00012 -0.00022 -0.00015 0.00032 0.00025 0.00026 0.00019 -0.00023 -0.00031 -0.00017 -0.00025 -0.00014 -0.00011 -0.00007 -0.00004 0.00037 0.00029 0.00035 0.00037 0.00029 0.00035 0.00037 0.00029 0.00035 0.00002 -0.00001 0.00010 0.00008 -0.00008 -0.00006 -0.00011 -0.00009 0.00011 0.00009 0.00013 0.00011 0.00000 -0.00003 -0.00001 0.00000 0.00002 0.00005 0.00002 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0.00001 0.00000 0.00000 0.00003 -0.00002 -0.00001 0.00000 -0.00001 0.00001 0.00003 0.00015 -0.00002 0.00011 -0.00049 -0.00051 -0.00050 -0.00044 -0.00046 -0.00045 0.00014 -0.00007 -0.00013 -0.00018 0.00037 0.00030 0.00024 0.00042 0.00035 0.00029 0.00019 0.00019 0.00018 0.00015 0.00016 0.00015 -0.00009 -0.00010 -0.00010 -0.00003 -0.00004 -0.00003 -0.00019 -0.00022 -0.00023 -0.00015 -0.00017 -0.00019 0.00005 0.00027 0.00001 0.00023 -0.00008 -0.00020 -0.00004 -0.00016 -0.00004 -0.00005 -0.00003 -0.00002 -0.00003 -0.00001 -0.00002 -0.00002 -0.00001 0.00005 0.00006 0.00007 0.00006 0.00007 0.00007 0.00004 0.00005 0.00005 0.00005 0.00003 0.00005 0.00004 0.00003 0.00005 0.00005 0.00003 0.00005 0.00000 0.00000 0.00001 0.00002 0.00002 0.00003 0.00001 0.00001 0.00002 -0.00003 -0.00023 -0.00002 -0.00022 -0.00006 -0.00026 0.00005 0.00009 0.00017 0.00021 -0.00002 0.00003 -0.00006 -0.00001 -0.00001 -0.00002 0.00003 0.00002 0.00003 0.00005 -0.00002 0.00000 0.00018 0.00030 0.00029 0.00023 0.00035 0.00034 0.00024 0.00037 0.00036 -0.00001 -0.00001 -0.00001 -0.00001 0.00004 0.00003 0.00001 0.00000 -0.00002 -0.00001 -0.00002 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00011 0.00009 0.00010 -0.00002 -0.00003 0.00000 -0.00004 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00003 0.00000 -0.00001 -0.00003 0.00001 0.00000 -0.00001 0.00002 0.00001 -0.00003 -0.00001 0.00001 0.00000 -0.00011 0.00002 0.00001 0.00001 -0.00001 -0.00002 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 -0.00003 -0.00002 -0.00003 -0.00003 -0.00009 -0.00013 -0.00008 0.00002 -0.00003 0.00001 0.00011 -0.00003 -0.00002 -0.00009 0.00005 -0.00003 -0.00008 -0.00001 0.00008 0.00002 0.00001 -0.00003 -0.00003 0.00000 0.00003 0.00001 -0.00001 0.00001 0.00009 -0.00005 -0.00001 0.00000 -0.00001 -0.00002 0.00007 0.00000 0.00005 -0.00004 -0.00001 -0.00009 0.00000 0.00002 -0.00003 0.00000 0.00002 -0.00002 0.00001 0.00002 -0.00003 0.00001 -0.00004 0.00002 0.00003 -0.00009 0.00005 0.00006 -0.00002 -0.00004 0.00000 0.00003 -0.00007 0.00003 -0.00002 0.00004 0.00002 0.00001 -0.00002 0.00001 -0.00005 0.00004 0.00001 -0.00001 0.00000 -0.00002 0.00001 0.00001 -0.00005 -0.00002 -0.00003 0.00005 0.00002 0.00003 0.00000 -0.00005 -0.00003 0.00004 0.00002 0.00002 0.00016 0.00025 -0.00003 0.00006 -0.00034 -0.00030 -0.00037 -0.00015 -0.00011 -0.00018 -0.00005 -0.00021 -0.00025 -0.00023 0.00065 0.00059 0.00057 0.00096 0.00091 0.00089 0.00056 0.00055 0.00054 0.00022 0.00021 0.00021 -0.00014 -0.00015 -0.00013 0.00018 0.00016 0.00019 -0.00039 -0.00046 -0.00053 -0.00022 -0.00029 -0.00036 0.00045 0.00061 0.00028 0.00045 -0.00030 -0.00039 -0.00013 -0.00021 -0.00012 -0.00015 -0.00014 -0.00008 -0.00011 -0.00010 -0.00003 -0.00005 -0.00004 0.00016 0.00015 0.00018 0.00020 0.00020 0.00022 0.00022 0.00021 0.00024 0.00017 0.00015 0.00021 0.00018 0.00016 0.00022 0.00017 0.00015 0.00021 -0.00006 -0.00006 0.00002 -0.00007 -0.00007 0.00002 -0.00010 -0.00010 -0.00002 -0.00040 -0.00055 -0.00038 -0.00054 -0.00052 -0.00067 -0.00014 -0.00004 -0.00006 0.00005 0.00030 0.00028 0.00020 0.00018 -0.00025 -0.00033 -0.00014 -0.00022 -0.00011 -0.00006 -0.00009 -0.00005 0.00054 0.00060 0.00065 0.00059 0.00065 0.00070 0.00061 0.00066 0.00072 0.00000 -0.00002 0.00009 0.00006 -0.00004 -0.00004 -0.00009 -0.00009 0.00009 0.00008 0.00011 0.00011 2.65072 2.79352 1.93053 2.55838 2.62071 2.79075 2.79099 2.79159 2.87980 2.71816 2.69087 2.94749 2.09569 2.09119 2.92444 2.09505 2.09385 2.92359 2.09916 2.09529 2.94076 2.09363 2.09393 2.87694 2.08452 2.09770 2.74916 2.73528 2.70965 2.70648 2.92861 2.09539 2.08163 2.08996 2.12585 2.64264 2.06540 2.63898 2.06835 2.70032 2.07050 2.07071 2.08481 2.11700 2.08708 2.08800 2.11597 2.08650 2.20439 2.00999 1.97893 2.05489 1.97952 1.97771 1.95415 2.07282 2.13909 2.06979 1.99422 1.90721 1.94650 1.89055 1.89116 1.82590 1.98394 1.89856 1.90393 1.88695 1.92145 1.86513 2.01560 1.89076 1.90014 1.89315 1.90152 1.85621 2.00206 1.92238 1.88558 1.90168 1.88829 1.85812 1.99081 1.91008 1.89886 1.85130 1.93369 1.87533 2.16627 2.00601 2.10942 2.10792 2.10840 2.06642 2.05200 2.16674 2.06293 2.14870 2.04997 2.08411 1.92016 1.94268 1.91834 1.91320 1.89368 1.87464 1.95449 1.89775 1.95127 1.88829 1.90606 1.86264 2.11417 2.09204 2.07594 2.11034 2.04216 2.13041 2.10045 2.09121 2.09145 2.09122 2.09930 2.09235 1.92798 1.97118 1.91268 1.88445 1.87866 1.88611 1.90988 1.98254 1.91721 1.88072 1.88255 1.88809 -2.45365 0.72057 0.21286 -2.89611 2.15858 -2.00033 0.07437 -0.51507 1.60921 -2.59928 0.06025 -3.13981 -0.03686 3.07385 -1.37597 2.82156 0.76956 2.65421 0.56856 -1.48345 0.95102 -1.16143 3.01804 -3.06721 1.10353 -1.00019 -3.03549 1.14529 -0.97188 0.98180 -1.12060 3.04542 -1.19147 0.92955 2.93965 1.89067 -2.27150 -0.26140 3.10119 0.02137 0.01666 -3.06316 -0.02354 3.08620 3.05870 -0.11475 1.43274 -2.74724 -0.71872 -0.69743 1.40579 -2.84889 -2.66878 -0.56557 1.46295 -1.05577 1.07087 3.08251 3.11767 -1.03887 0.97277 1.08608 -3.07047 -1.05882 1.06091 -1.09191 -3.11485 -1.06444 3.06592 1.04298 -3.07810 1.05227 -0.97068 -1.40353 2.80919 0.76489 0.76033 -1.31013 2.92875 2.77373 0.70326 -1.34104 -1.94405 1.14115 0.15958 -3.03840 2.18952 -1.00847 -3.03944 0.16242 0.13402 -2.94730 -0.06003 3.11302 3.02496 -0.08517 3.14129 0.04915 0.06032 -3.03182 -3.06356 0.05327 0.04834 -3.11802 3.02692 -1.16507 0.85599 0.88518 2.97637 -1.28575 -1.15709 0.93411 2.95517 0.00305 -3.12524 3.09564 -0.03265 0.01592 3.13060 -3.09964 0.01504 -0.04227 3.12613 3.08602 -0.02877 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000021 0.000004 0.003642 0.000848 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.274541e-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 1 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 11 12 12 13 14 14 14 15 15 16 16 17 17 18 18 19 20 20 20 21 21 21 11 14 32 10 13 15 20 21 5 10 11 6 22 23 7 24 25 8 26 27 9 28 29 10 30 31 12 13 16 17 15 33 34 35 36 18 37 19 38 19 39 40 41 42 43 44 45 46 1.4027 1.4783 1.0216 1.3538 1.3868 1.4767 1.4769 1.4772 1.5239 1.4384 1.4239 1.5598 1.109 1.1066 1.5475 1.1086 1.108 1.5471 1.1108 1.1088 1.5562 1.1079 1.1081 1.5224 1.1031 1.11 1.4548 1.4475 1.4339 1.4322 1.5498 1.1088 1.1015 1.106 1.125 1.3984 1.093 1.3965 1.0945 1.429 1.0957 1.0958 1.1032 1.1203 1.1044 1.1049 1.1197 1.1041 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 11 11 14 10 15 15 20 5 5 10 4 4 4 6 6 22 5 5 5 7 7 24 6 6 6 8 8 26 7 7 7 9 9 28 8 8 8 10 10 30 2 2 4 1 1 4 11 11 13 2 2 12 1 1 1 15 15 33 3 3 3 14 14 35 12 12 18 13 13 19 16 16 19 17 17 18 3 3 3 41 41 42 3 3 3 44 44 45 1 1 1 2 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 14 32 32 13 20 21 21 10 11 11 6 22 23 22 23 23 7 24 25 24 25 25 8 26 27 26 27 27 9 28 29 28 29 29 10 30 31 30 31 31 4 9 9 4 12 12 13 16 16 12 17 17 15 33 34 33 34 34 14 35 36 35 36 36 18 37 37 19 38 38 19 39 39 18 40 40 41 42 43 42 43 43 44 45 46 45 46 46 126.304 115.1651 113.3857 117.7383 113.4231 113.3219 111.9695 118.7626 122.5625 118.5892 114.254 109.2772 111.5274 108.3261 108.3528 104.6179 113.6758 108.7799 109.0821 108.1128 110.0907 106.8657 115.4872 108.3327 108.8685 108.4689 108.95 106.3523 114.7044 110.1471 108.0364 108.9583 108.1917 106.464 114.0609 109.4396 108.7936 106.0737 110.7925 107.4539 124.1177 114.9347 120.8624 120.775 120.8012 118.3984 117.5703 124.1441 118.1992 123.1105 117.4568 119.4094 110.0158 111.3126 109.9097 109.6147 108.5011 107.4107 111.9844 108.7312 111.8037 108.1896 109.2099 106.7196 121.1318 119.8645 118.9441 120.913 117.0099 122.0612 120.3463 119.8183 119.8311 119.8191 120.2804 119.8826 110.4679 112.9415 109.5903 107.968 107.6378 108.0645 109.4281 113.594 109.8497 107.7549 107.8611 108.1783 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 14 14 32 32 11 11 11 32 32 32 13 13 10 10 20 20 20 21 21 21 15 15 15 21 21 21 15 15 15 20 20 20 10 10 10 11 11 11 5 5 11 11 5 5 10 10 4 4 4 22 22 22 23 23 23 5 5 5 24 24 24 25 25 25 6 6 6 26 26 26 27 27 27 7 7 7 28 28 28 29 29 29 8 8 30 30 31 31 1 1 4 4 11 11 16 16 11 11 13 13 2 2 12 12 1 1 1 33 33 33 34 34 34 12 12 37 37 13 13 38 38 16 16 39 1 1 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 14 16 16 16 16 17 17 17 17 18 18 18 11 11 11 11 14 14 14 14 14 14 10 10 13 13 15 15 15 15 15 15 20 20 20 20 20 20 21 21 21 21 21 21 5 5 5 5 5 5 10 10 10 10 11 11 11 11 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 12 12 12 12 13 13 13 13 16 16 16 16 17 17 17 17 15 15 15 15 15 15 15 15 15 18 18 18 18 19 19 19 19 19 19 19 4 12 4 12 15 33 34 15 33 34 4 9 12 17 14 35 36 14 35 36 41 42 43 41 42 43 44 45 46 44 45 46 6 22 23 6 22 23 2 9 2 9 1 12 1 12 7 24 25 7 24 25 7 24 25 8 26 27 8 26 27 8 26 27 9 28 29 9 28 29 9 28 29 10 30 31 10 30 31 10 30 31 2 4 2 4 2 4 13 16 13 16 2 17 2 17 18 37 18 37 19 38 19 38 3 35 36 3 35 36 3 35 36 19 39 19 39 18 40 18 40 17 40 17 -140.5932 41.271 12.1976 -165.9383 123.6971 -114.5929 4.2823 -29.5026 92.2073 -148.9174 3.4551 -179.8858 -2.0976 176.1319 -78.8744 161.6298 44.0596 152.0198 32.5239 -85.0462 54.4574 -66.5762 172.8899 -175.7511 63.2154 -57.3186 -173.913 65.6291 -55.6772 56.243 -64.215 174.4788 -68.2434 53.2855 168.46 108.3403 -130.1308 -14.9564 177.6597 1.1891 0.9386 -175.532 -1.3317 176.8481 175.2577 -6.5625 82.0965 -157.3966 -41.1721 -39.9549 80.552 -163.2235 -152.9084 -32.4014 83.8231 -60.5002 61.3475 176.6047 178.618 -59.5343 55.7229 62.2155 -175.9367 -60.6796 60.7761 -62.5702 -178.4796 -60.9985 175.6552 59.7458 -176.372 60.2817 -55.6277 -80.4126 160.9584 43.8235 43.5677 -75.0613 167.8037 158.9287 40.2997 -76.8353 -111.3633 65.4147 9.1651 -174.0569 125.4795 -57.7425 -174.1388 9.3083 7.682 -168.871 -3.4571 178.3464 173.3061 -4.8904 179.9968 2.835 3.464 -173.6978 -175.5225 3.0559 2.7751 -178.6465 173.3987 -66.7879 49.0078 50.6831 170.4965 -73.7078 -66.3312 53.4822 169.2779 0.1748 -179.0617 177.3622 -1.8743 0.9145 179.3723 -177.591 0.8668 -2.4269 179.1091 176.8095 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 258.21269999999987 AuxInfo=1/0/N:20,21,7,6,8,18,19,5,16,9,17,14,15,4,12,10,13,11,1,2,3/E:(1,2)/CRV:6.3,7.3,9.3,11.3,14.3,15.3,16.3,17.3,18.3,20.2/rA:46NN2NC3CCCCCC3C3C3C3CCC3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s5;s6;s7;s8;s2s4s9;s1s4;s11;s2s12;s1;s3s14;s12;s13;s16;s17s18;s3;s3;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s1;s14;s14;s15;s15;s16;s17;s18;s19;s20;s20;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.188998 0.000000 3.691737 7.437113 0.000000 2.437516 2.416644 6.013593 0.000000 2.858534 3.802043 6.222958 1.503844 0.000000 3.928155 4.430336 6.850538 2.529623 1.528823 0.000000 5.207112 4.503093 8.312215 3.260958 2.563358 1.528193 0.000000 5.440811 3.497664 8.696656 3.155262 3.171915 2.575900 1.528070 0.000000 4.967704 2.424423 8.494924 2.531054 2.995936 3.169293 2.559310 1.527659 0.000000 3.688458 1.359765 7.187447 1.392198 2.542409 3.165312 3.267333 2.530534 1.505589 0.000000 1.421043 2.768023 4.883203 1.397403 2.515209 3.583954 4.557686 4.438789 3.784967 2.379830 0.000000 2.434616 2.401667 5.225175 2.434714 3.809533 4.767232 5.542229 5.078502 4.256163 2.752682 1.400279 0.000000 3.705957 1.344651 6.585380 2.776942 4.280784 5.076892 5.477064 4.649393 3.677768 2.336258 2.403193 1.405141 0.000000 1.424429 5.094685 2.447605 3.735635 4.238257 5.146972 6.477393 6.662023 6.229938 4.859716 2.495171 2.903032 4.298095 0.000000 2.409785 6.383304 1.457577 4.704942 4.790238 5.459920 6.932135 7.387388 7.196282 5.959463 3.704419 4.343181 5.706639 1.523234 0.000000 2.835929 3.677011 4.585557 3.728930 4.966297 5.939193 6.851939 6.447601 5.660563 4.158098 2.451404 1.405775 2.438710 2.591394 4.063467 0.000000 4.834208 2.372230 7.252355 4.169156 5.672997 6.427183 6.750845 5.774991 4.793586 3.614357 3.668597 2.399706 1.392273 5.140815 6.591904 2.772453 0.000000 4.227657 4.164780 5.534802 4.862215 6.211772 7.130113 7.904065 7.295340 6.436307 4.989949 3.717963 2.427644 2.820294 3.864079 5.263826 1.391766 2.412160 0.000000 5.053230 3.656953 6.814322 5.036371 6.506484 7.337737 7.859073 7.005945 6.071734 4.771158 4.187861 2.787816 2.434906 4.979071 6.417898 2.402573 1.396907 1.389115 0.000000 4.147743 7.819687 1.464260 6.557512 6.883898 7.750036 9.177046 9.484720 9.067512 7.690013 5.312210 5.473200 6.844429 2.851887 2.402614 4.604495 7.373943 5.398398 6.763743 0.000000 4.812184 8.681241 1.464046 7.064647 7.030275 7.482523 8.989646 9.552871 9.513171 8.304066 6.076819 6.571430 7.921082 3.754784 2.402600 6.023945 8.646779 6.980950 8.245981 2.402583 0.000000 3.598774 4.120345 7.048246 2.127048 1.097855 2.170919 2.704634 3.336021 2.940640 2.833127 3.216152 4.420335 4.747641 5.016775 5.608009 5.609121 6.115222 6.808350 7.021926 7.575448 7.852617 0.000000 2.409966 4.598576 5.465443 2.183227 1.090666 2.111727 3.425583 4.209651 4.075268 3.458386 2.652881 4.050864 4.823742 3.704219 4.008680 4.979083 6.190158 6.321192 6.834912 6.129020 6.168817 1.730306 0.000000 4.384458 5.495099 6.965882 3.433518 2.140479 1.097643 2.128571 3.484841 4.157692 4.212124 4.349964 5.632009 6.080807 5.537156 5.574450 6.708138 7.444006 7.967618 8.287376 7.916982 7.403203 2.588953 2.270739 0.000000 3.813171 4.381288 6.395215 2.694057 2.174037 1.097139 2.165919 2.833692 3.559332 3.312725 3.479576 4.532759 4.879272 4.834831 5.100219 5.610089 6.157081 6.754746 6.987995 7.416645 7.018438 3.075990 2.588373 1.758719 0.000000 5.637669 4.978493 8.875318 3.687576 2.800101 2.159333 1.097139 2.159251 2.793957 3.694231 5.038675 6.076838 6.007715 6.990738 7.448660 7.405292 7.297371 8.480966 8.432751 9.645941 9.540890 2.499794 3.618279 2.459425 3.069535 0.000000 6.004047 5.382598 8.835199 4.224167 3.483691 2.140274 1.097194 2.140214 3.480382 4.229674 5.440725 6.409852 6.343271 7.189907 7.495307 7.678179 7.572272 8.717081 8.669343 9.816230 9.391731 3.703793 4.201741 2.391566 2.481513 1.755212 0.000000 5.390700 3.400052 8.386790 3.298661 3.555242 2.830354 2.164984 1.097100 2.173880 2.688671 4.371893 4.862737 4.414541 6.458285 7.170175 6.155131 5.447749 6.928903 6.624041 9.255370 9.243942 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5.928887 5.767551 7.216464 7.272137 6.826619 2.802675 3.082229 2.434568 0.000000 2.647114 6.696675 2.163420 4.610837 4.356651 4.705155 6.245615 6.969786 6.989799 5.986555 3.937564 5.000731 6.277474 2.194260 1.124960 5.220966 7.421532 6.544260 7.538453 2.655521 2.972166 5.264069 3.528535 4.578700 4.336895 6.754903 6.675936 6.826032 8.039620 7.952558 7.166977 2.275393 2.617446 3.090483 1.790117 0.000000 2.695773 4.666236 4.639729 4.198456 5.301145 6.333480 7.422434 7.192925 6.424848 4.911036 2.806892 2.193482 3.466418 2.495360 4.027168 1.092972 3.921791 2.151653 3.436694 4.990874 5.988293 5.994190 5.110067 6.969050 5.970364 7.973620 8.224913 6.922319 8.232766 6.893539 6.822707 3.640917 2.272337 2.269293 4.529963 4.601906 0.000000 5.902688 2.582041 8.638104 4.825411 6.300151 6.961126 7.032301 5.834593 4.845976 3.931279 4.642347 3.459643 2.161716 6.481594 7.731326 3.924216 1.094524 3.452685 2.184242 9.516339 9.567218 6.613127 6.979991 8.035562 6.698132 7.592230 7.796748 5.458801 6.384720 4.417674 5.603089 6.695051 6.937231 5.866340 7.530697 8.360100 5.015385 0.000000 5.044098 5.319148 6.598775 5.914040 7.275047 8.245340 9.079194 8.483101 7.580568 6.108541 4.711690 3.456913 3.937908 4.800524 6.247988 2.163303 3.433867 1.095664 2.190898 6.955726 7.837332 7.876109 7.314386 9.041478 7.817097 9.679209 9.875724 8.085175 9.398283 7.714563 8.120840 6.027887 4.571163 4.196259 6.617710 6.974811 2.472407 4.359485 0.000000 6.284196 4.573894 8.371833 6.175148 7.692344 8.517078 8.945276 7.964249 6.995694 5.768406 5.410756 3.957386 3.455252 6.408061 7.805956 3.441224 2.166591 2.191546 1.095774 9.015472 9.443693 8.155162 8.080332 9.497440 8.121792 9.553163 9.719127 7.515623 8.669417 6.771063 7.673594 7.244212 6.521116 5.678233 7.871686 8.558907 4.333560 2.530130 2.520076 0.000000 4.045054 8.072628 2.130215 6.488730 6.706335 7.334465 8.833778 9.291752 9.040591 7.752248 5.324486 5.774830 7.200561 2.856543 2.697620 5.232298 7.957871 6.243143 7.554938 1.103235 3.406286 7.556813 5.919877 7.371364 6.887355 9.368695 9.350326 9.036148 10.396770 9.854834 9.283423 4.220005 2.170643 3.433402 3.756517 2.869190 4.245948 9.026436 6.205685 8.387614 0.000000 4.766284 8.946279 2.173943 7.041821 6.889159 7.256369 8.796392 9.519613 9.504413 8.398882 6.131349 6.892396 8.282681 3.769475 2.835837 6.635342 9.213237 7.769031 8.994926 1.120275 2.783770 7.738488 5.994098 7.034679 6.838365 9.293322 9.161445 9.309125 10.592492 10.429970 9.681660 4.594335 3.485815 4.476071 3.711721 2.570416 5.739067 10.238935 7.857685 9.893004 1.798520 0.000000 5.413585 9.291150 2.120091 7.751346 7.899879 8.245894 9.738654 10.256724 10.217520 8.981883 6.645108 7.077656 8.437353 4.078445 3.412107 6.546807 9.140996 7.447862 8.711209 1.104442 2.679401 8.837692 7.146676 8.195865 7.648251 10.370228 10.087231 9.879305 11.341235 11.040277 10.551529 5.561723 3.685120 4.393724 4.212808 3.715679 5.646271 10.178938 7.352289 9.481130 1.781938 1.800593 0.000000 5.828119 9.211297 2.118676 7.736597 7.787743 7.674340 9.048438 9.602693 9.910413 8.849781 6.861599 7.387026 8.554044 4.562161 3.411262 7.172163 9.316984 8.083180 9.108515 2.668779 1.104926 8.836412 7.212883 7.589099 6.874210 9.829099 9.149482 9.069537 10.611770 10.731247 10.388194 5.942150 4.755443 4.602401 3.565311 3.942100 6.543422 10.236810 8.193577 9.896900 3.665759 3.099132 2.422028 0.000000 5.270501 8.839451 2.181742 7.012937 6.739451 6.521777 7.933655 8.723154 9.125918 8.229468 6.377803 7.227969 8.398183 4.331996 2.836134 7.300467 9.388881 8.425701 9.402532 2.801088 1.119730 7.729574 6.076436 6.235987 5.854759 8.613005 7.994993 8.338161 9.711193 10.053697 9.473383 5.088222 4.698407 4.692213 2.866145 2.925905 6.697119 10.284792 8.713427 10.315291 3.821750 2.672286 3.132239 1.797005 0.000000 4.942927 7.889732 2.123410 6.449455 6.476139 6.161514 7.444477 7.970995 8.412744 7.468470 5.770659 6.392729 7.411224 3.918966 2.695748 6.481382 8.275042 7.464662 8.298532 3.401226 1.104135 7.559144 6.067107 6.146403 5.272822 8.293575 7.482002 7.393737 8.944331 9.225836 8.951445 5.048108 4.515674 3.855249 2.301864 3.371416 6.069727 9.107814 7.798981 9.150942 4.234096 3.808167 3.665324 1.785592 1.801200 0.000000 0.3357779 0.2139407 0.1411250 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 255 255 255 255 255 MxSgAt= 46 MxSgA2= 46. 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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= 15576 NPrTT= 78331 LenC2= 13679 LenP2D= 42758. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 260 RedAO= T EigKep= 5.55D-04 NBF= 260 NBsUse= 260 1.00D-06 EigRej= -1.00D+00 NBFU= 260 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= 254 254 254 254 254 MxSgAt= 46 MxSgA2= 46. 1 Closed 1 0 1 -863.531380970775 -863.652899387225 -0.121518416450 -863.884264179308 -0.231364792083 -863.877069787377 0.007194391931 -863.920416185593 -0.043346398216 -863.924322790330 -0.003906604737 -863.924472765420 -0.000149975090 -863.924524754298 -0.000051988878 -863.924527198071 -0.000002443774 -863.924538322567 -0.000011124496 -863.924538928179 -0.000000605612 -863.924538787713 0.000000140466 -863.924539055211 -0.000000267499 -863.924539056844 -0.000000001633 -863.924539057184 -0.000000000340 -863.924539057291 -0.000000000108 -863.924539057296 -0.000000000005 -863.924539057 17 8.611325235093e+02 -5.366628591581e+03 1.962190596007e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=584754157. IVT= 225082 IEndB= 225082 NGot= 4160749568 MDV= 3584885072 LenX= 3584885072 LenY= 3584817031 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= 33930 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.35733378e+00 1.38167313e+00 -6.40411896e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.038491455 -0.012374593 0.009412192 0.037731757 0.011762183 -0.000542824 -0.005186716 -0.002956588 0.004259372 -0.019014337 0.014790481 -0.009372272 0.004257412 -0.001464272 -0.002088619 0.005849189 0.009657513 -0.001190294 0.000166952 0.001979106 0.009278659 0.006455948 0.008296533 -0.003098324 0.002528338 -0.010123374 0.003188331 0.021482119 -0.025236655 0.002205030 -0.026597397 0.038076577 -0.013345259 -0.026125602 0.005411687 0.001915496 -0.002444381 0.000752602 0.005403201 -0.024167568 0.035605214 0.002756939 0.004945592 0.006191802 0.006291518 -0.012591057 -0.051948342 -0.008743672 0.000780498 -0.037748758 0.007540695 -0.006281793 0.002880619 -0.001031488 0.022677544 -0.012734609 0.007351638 -0.012047237 -0.011762017 0.006826612 -0.002227300 -0.001158447 0.011097393 0.007339787 0.003825036 -0.004676942 -0.009568319 -0.001616657 -0.001251972 -0.002875706 0.007334563 -0.000013331 -0.003494217 -0.003375860 0.004522509 0.002619664 0.001812545 -0.007305452 0.002811711 0.006002319 0.004912409 -0.002626973 -0.003782820 0.004723273 0.007087139 -0.000111359 0.002138215 -0.001366345 -0.006132792 -0.000571390 0.001855584 0.007192055 -0.006198414 0.000187631 0.006669637 -0.000893384 -0.010593455 -0.014076411 0.003627578 0.002783255 -0.008236566 -0.006508552 0.001434204 0.001957829 0.004780551 -0.001291503 0.010546030 -0.014452513 -0.000675717 0.016935206 -0.002461935 0.006063320 0.001483972 -0.000265532 -0.006286294 -0.001465745 -0.000185748 0.001440550 -0.006854986 0.001777202 0.004625910 -0.003649247 -0.001876275 0.001160719 0.005186901 -0.014013642 -0.005386923 0.002097911 0.002639991 -0.005154136 -0.002890693 0.000551813 -0.003074997 0.010236456 -0.010498248 0.004301694 0.003016014 0.003385463 0.051948342 0.011677402 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -863.976587016914 -863.976614258839 -0.000027241924 -863.976613789243 0.000000469595 -863.976614440139 -0.000000650896 -863.976614501179 -0.000000061039 -863.976614513851 -0.000000012672 -863.976614514253 -0.000000000402 -863.976614514294 -0.000000000041 -863.976614514297 -0.000000000003 -863.976614514 9 8.594466805935e+02 -5.301442371709e+03 1.930579819237e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=584754157. IVT= 225082 IEndB= 225082 NGot= 4160749568 MDV= 3584885072 LenX= 3584885072 LenY= 3584817031 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= 33930 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 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 -14.013457 -13.999272 -13.966631 -9.951055 -9.934044 -9.932156 -9.924711 -9.922768 -9.917987 -9.917685 -9.908996 -9.904274 -9.902556 -9.898727 -9.897483 -9.897041 -9.895663 -9.890271 -9.890168 -9.886897 -9.882450 -0.862652 -0.844927 -0.836344 -0.759930 -0.740493 -0.714816 -0.683111 -0.676062 -0.673475 -0.648740 -0.643893 -0.613137 -0.591976 -0.575183 -0.548658 -0.537464 -0.526068 -0.523075 -0.500764 -0.471668 -0.465604 -0.444551 -0.439999 -0.427172 -0.418180 -0.411488 -0.397346 -0.395777 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0.00853 -0.00032 1 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 46 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 1 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S 1.15908 0.83123 0.81017 0.75442 0.94019 1.05278 1.12301 0.09722 0.26754 0.36780 1.15975 0.83026 0.88372 0.77241 1.06714 0.95282 0.90793 0.20168 -0.00683 0.28283 1.15937 0.83099 0.83058 0.72193 0.89000 1.14620 0.97953 0.05898 0.33974 0.12951 1.17429 0.81384 0.74057 0.44291 0.90273 0.87813 0.82893 -0.06502 -0.10481 0.19029 1.17425 0.81414 0.71761 0.71105 0.92263 0.86434 0.88626 0.18592 0.11405 0.15770 1.17432 0.81423 0.72579 0.62440 0.87771 0.88776 0.87992 0.12084 0.13814 0.13920 1.17432 0.81426 0.72547 0.62040 0.85979 0.88137 0.90625 0.09100 0.14569 0.17273 1.17431 0.81425 0.72517 0.62630 0.91290 0.85476 0.88140 0.17087 0.05882 0.17305 1.17426 0.81414 0.72284 0.66861 0.88195 0.90403 0.89235 0.18209 0.11247 0.15648 1.17445 0.81383 0.76554 0.41286 0.90593 0.86577 0.77383 0.03981 0.06310 0.22150 1.17440 0.81381 0.76044 0.35905 0.86608 0.91104 0.78424 -0.02168 -0.04810 0.18352 1.17429 0.81382 0.74820 0.44297 0.90707 0.89145 0.82466 -0.09155 -0.09959 0.15570 1.17438 0.81378 0.76463 0.40469 0.86863 0.91170 0.80083 0.16241 -0.00371 0.18705 1.17433 0.81417 0.73339 0.64171 0.79613 0.91045 0.92145 0.08569 0.10684 0.19661 1.17437 0.81415 0.73122 0.64385 0.81006 0.88491 0.92584 0.07230 0.13025 0.19782 1.17436 0.81399 0.75130 0.54715 0.90823 0.91422 0.79778 0.18041 -0.00828 0.23716 1.17440 0.81399 0.75510 0.54649 0.92722 0.90000 0.78231 0.12083 0.08950 0.23067 1.17439 0.81412 0.75039 0.55067 0.90336 0.91640 0.79078 0.10875 0.07574 0.20761 1.17441 0.81413 0.75435 0.54338 0.89430 0.92666 0.78417 -0.01349 0.14653 0.20964 1.17430 0.81434 0.73421 0.68930 0.87803 0.93665 0.86005 0.16671 0.21122 0.15243 1.17431 0.81435 0.73477 0.68400 0.94034 0.86023 0.87084 0.23056 0.15234 0.15422 0.51087 0.27455 0.52130 0.30431 0.51554 0.28707 0.51296 0.27808 0.51365 0.29947 0.51475 0.28131 0.51317 0.27152 0.51511 0.28202 0.51132 0.24927 0.51168 0.29655 0.50186 0.23071 0.51743 0.27361 0.51251 0.22322 0.51470 0.25834 0.51085 0.32090 0.52029 0.23134 0.51308 0.22645 0.51669 0.25965 0.51616 0.25693 0.51518 0.26033 0.50828 0.30198 0.51294 0.25741 0.51285 0.26226 0.50920 0.30183 0.51364 0.25580 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 N N N C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H -0.403447 -0.051700 -0.086830 0.198137 -0.547963 -0.382306 -0.391277 -0.391827 -0.509200 -0.036619 0.217206 0.232984 -0.084394 -0.380772 -0.384760 -0.316314 -0.340514 -0.292199 -0.234084 -0.617236 -0.615951 0.214579 0.174390 0.197396 0.208957 0.186880 0.203936 0.215304 0.202877 0.239402 0.191762 0.267433 0.208967 0.264267 0.226959 0.168246 0.248361 0.260473 0.223655 0.226910 0.224489 0.189746 0.229650 0.224896 0.188968 0.230563 0.00000 -1.34680251e+00 1.54367093e+00 -3.97002901e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -3.4232 3.9236 -1.0091 5.3039 -120.1987 -119.0590 -128.6700 2.3732 1.8636 -1.7433 2.4439 3.5835 -6.0274 2.3732 1.8636 -1.7433 -28.9882 -42.2640 9.0152 -7.4844 35.6847 -9.1016 6.1958 10.9032 12.8319 -9.5562 -5798.6731 -3768.3354 -571.6871 169.9341 -53.8169 227.1180 -58.7975 -74.2549 20.9862 -1636.5248 -1104.8472 -772.1017 33.7225 -0.1999 63.8583 0 -863.9766145 5.891E-9 7.941E-6 1.8169655,2.6642734,-4.4812389,1.764408,1.3855052,-1.2961027 C01 [X(C18H25N3)] -1.3468025 1.5436709 -0.3970029 @ -0.000007439 -0.000001061 0.000013979 0.000013159 -0.000001524 0.000007128 -0.000006113 -0.000017261 0.000011627 0.000016149 -0.000001663 0.000004197 -0.000001557 -0.000007424 0.000000692 -0.000003320 -0.000000845 -0.000004879 0.000000072 0.000007524 -0.000004442 0.000004425 -0.000011101 -0.000011887 -0.000014006 0.000012426 0.000016625 -0.000007217 -0.000005518 -0.000017234 -0.000014768 0.000000589 0.000003194 0.000015203 0.000014698 0.000007266 -0.000022200 0.000003684 -0.000006713 0.000020715 0.000028496 0.000000609 0.000029683 -0.000006844 -0.000004261 -0.000004449 -0.000013731 -0.000001687 -0.000004244 -0.000012893 -0.000000779 -0.000006358 0.000009709 -0.000003416 0.000006662 0.000001443 0.000007573 -0.000011896 0.000003278 -0.000015072 -0.000005493 0.000021439 0.000011335 -0.000000008 0.000001174 0.000003396 0.000000827 -0.000005806 -0.000007387 0.000000018 -0.000000682 -0.000002814 0.000000373 0.000004705 0.000000128 -0.000000863 -0.000000961 -0.000003235 0.000002976 -0.000003268 -0.000002847 -0.000000485 0.000000465 -0.000001117 0.000000446 -0.000000056 -0.000001592 0.000002940 -0.000002977 -0.000001825 0.000004967 -0.000008818 -0.000004771 -0.000001471 -0.000005664 -0.000004566 -0.000003405 -0.000002482 -0.000007870 -0.000009978 -0.000003476 0.000001433 0.000008108 0.000002954 -0.000001596 -0.000006098 -0.000004560 0.000002467 -0.000001126 0.000000247 0.000006428 0.000000665 0.000004811 0.000002040 -0.000001293 0.000000125 0.000004261 -0.000002548 0.000000311 0.000001325 0.000002990 -0.000002428 0.000004892 0.000001605 -0.000000738 0.000001454 0.000001072 0.000003219 0.000001821 0.000000863 0.000002363 0.000001301 0.000002045 -0.000002156 -0.000002648 0.000000370 0.000000276 -0.000002533 258.21269999999987 AuxInfo=1/0/N:20,21,7,6,8,18,19,5,16,9,17,14,15,4,12,10,13,11,1,2,3/E:(1,2)/CRV:6.3,7.3,9.3,11.3,14.3,15.3,16.3,17.3,18.3,20.2/rA:46NN2NC3CCCCCC3C3C3C3CCC3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s5;s6;s7;s8;s2s4s9;s1s4;s11;s2s12;s1;s3s14;s12;s13;s16;s17s18;s3;s3;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s1;s14;s14;s15;s15;s16;s17;s18;s19;s20;s20;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2132 CBGUSER 000029296 EM64L-G09RevD.01 3-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 132 C1[X(C18H25N3)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 258.21269999999987 0 1 AuxInfo=1/0/N:20,21,7,6,8,18,19,5,16,9,17,14,15,4,12,10,13,11,1,2,3/E:(1,2)/CRV:6.3,7.3,9.3,11.3,14.3,15.3,16.3,17.3,18.3,20.2/rA:46NN2NC3CCCCCC3C3C3C3CCC3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s5;s6;s7;s8;s2s4s9;s1s4;s11;s2s12;s1;s3s14;s12;s13;s16;s17s18;s3;s3;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s1;s14;s14;s15;s15;s16;s17;s18;s19;s20;s20;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-10044.inp" -scrdir="/scratch/" chk=000029296-Freq.chk nprocshared=8 mem=31GB #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 000029296 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 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000326 0.000079 0.088601 0.025582 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.281491e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1647.4392846337 260 604 260 77 77 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 46 46 46 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 0 258.21269999999987 AuxInfo=1/0/N:20,21,7,6,8,18,19,5,16,9,17,14,15,4,12,10,13,11,1,2,3/E:(1,2)/CRV:6.3,7.3,9.3,11.3,14.3,15.3,16.3,17.3,18.3,20.2/rA:46NN2NC3CCCCCC3C3C3C3CCC3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s5;s6;s7;s8;s2s4s9;s1s4;s11;s2s12;s1;s3s14;s12;s13;s16;s17s18;s3;s3;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s1;s14;s14;s15;s15;s16;s17;s18;s19;s20;s20;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.282849 0.000000 3.793172 7.497292 0.000000 2.457478 2.467062 5.909643 0.000000 2.963079 3.824150 6.048863 1.523937 0.000000 3.932114 4.476506 6.251340 2.589998 1.559762 0.000000 5.251687 4.542489 7.706082 3.358282 2.601219 1.547546 0.000000 5.480241 3.498184 8.201312 3.234725 3.176405 2.617026 1.547078 0.000000 5.028432 2.426619 8.270368 2.575548 2.952932 3.196995 2.612969 1.556196 0.000000 3.753718 1.353835 7.108276 1.438403 2.549690 3.231754 3.350979 2.582898 1.522417 0.000000 1.402704 2.882134 4.931499 1.423949 2.585710 3.623221 4.637172 4.515282 3.865705 2.461073 0.000000 2.484741 2.492269 5.522502 2.472767 3.897465 4.856509 5.647044 5.165296 4.329350 2.807993 1.454809 0.000000 3.775762 1.386812 6.802832 2.807281 4.327948 5.138621 5.541200 4.686171 3.711738 2.346026 2.482103 1.447451 0.000000 1.478274 5.270690 2.509232 3.769295 4.278283 4.955567 6.334466 6.569647 6.271933 4.951109 2.570658 3.143386 4.518512 0.000000 2.481044 6.295767 1.476740 4.507095 4.576345 4.864029 6.342648 6.864012 6.887569 5.769189 3.645028 4.482138 5.748339 1.549816 0.000000 2.984252 3.764482 5.331763 3.810430 5.125060 6.117052 7.024860 6.587606 5.750603 4.231531 2.552282 1.433879 2.472368 3.092427 4.596114 0.000000 4.966366 2.409576 7.660395 4.238778 5.758424 6.527359 6.833111 5.819151 4.832156 3.641099 3.796269 2.486414 1.432206 5.472250 6.782898 2.830367 0.000000 4.379379 4.225606 6.399934 4.931784 6.347882 7.295161 8.053155 7.407956 6.497704 5.036171 3.821837 2.466783 2.842926 4.370007 5.838208 1.398433 2.444730 0.000000 5.210775 3.697105 7.490315 5.109423 6.620344 7.472092 7.969434 7.075564 6.113276 4.802392 4.315081 2.861711 2.460982 5.417691 6.824018 2.452895 1.396496 1.428952 0.000000 4.422412 8.442849 1.476882 6.767396 6.850848 7.252883 8.764243 9.320866 9.253679 8.046588 5.711562 6.279166 7.662679 3.184495 2.468987 5.884377 8.479798 6.924623 8.165631 0.000000 4.922108 8.345025 1.477197 6.745068 6.717822 6.587155 7.979316 8.582828 8.903832 7.890396 5.958291 6.620549 7.782426 3.785152 2.467817 6.570278 8.659836 7.599513 8.580658 2.448603 0.000000 3.818601 4.099148 7.063268 2.160593 1.108998 2.179564 2.688845 3.242540 2.798639 2.788419 3.348480 4.530359 4.783087 5.220346 5.586576 5.775796 6.173178 6.934183 7.112158 7.766176 7.763117 0.000000 2.547198 4.643347 5.422505 2.187373 1.106606 2.178161 3.487332 4.248711 4.040182 3.474018 2.717244 4.151563 4.892121 3.797365 3.957221 5.166213 6.308036 6.493027 6.988112 6.065934 6.144544 1.753251 0.000000 4.385413 5.552432 6.281459 3.491439 2.185258 1.108649 2.165820 3.542006 4.196015 4.285442 4.383459 5.722900 6.150667 5.309749 4.944350 6.893230 7.555627 8.143766 8.434838 7.194856 6.488746 2.641803 2.339654 0.000000 3.698400 4.400119 5.576486 2.707210 2.188734 1.108016 2.191034 2.899397 3.596006 3.358504 3.434910 4.562509 4.897010 4.463860 4.280569 5.749099 6.223820 6.893514 7.094580 6.724145 5.815869 3.077616 2.667927 1.780334 0.000000 5.750448 5.055528 8.406919 3.811766 2.841631 2.170308 1.110826 2.171685 2.857225 3.801447 5.168933 6.225057 6.115208 6.956433 6.997158 7.606242 7.418437 8.654234 8.574415 9.351209 8.739282 2.493601 3.652122 2.473919 3.093690 0.000000 6.013191 5.408406 8.027697 4.318127 3.542179 2.175807 1.108785 2.176458 3.549474 4.312813 5.497085 6.496125 6.388872 6.946707 6.754508 7.844137 7.633884 8.860363 8.764741 9.158833 8.100966 3.720847 4.298734 2.455994 2.518637 1.776759 0.000000 5.386953 3.349144 7.792242 3.362543 3.584976 2.902851 2.191254 1.107896 2.183905 2.712031 4.411943 4.911375 4.401164 6.285025 6.555972 6.276640 5.442749 7.024261 6.659970 9.013264 8.101225 3.942806 4.594863 3.879656 2.746999 3.094893 2.517631 0.000000 6.580685 4.236278 9.273667 4.289174 4.174421 3.540866 2.163976 1.108063 2.173989 3.483723 5.586703 6.153746 5.522026 7.676073 7.949007 7.576192 6.530677 8.310741 7.850160 10.410456 9.596699 4.062799 5.240165 4.322967 3.875472 2.475558 2.454745 1.775129 0.000000 5.850144 2.411339 9.106245 3.440097 4.026890 4.259809 3.525006 2.186577 1.103070 2.112923 4.573619 4.728338 3.795572 7.043750 7.767874 6.092119 4.647237 6.625049 6.010198 10.109279 9.760119 3.832435 5.098259 5.267149 4.564235 3.735253 4.329375 2.613650 2.381045 0.000000 5.268579 3.201435 8.668727 2.877362 2.872899 3.328335 2.739359 2.183341 1.110046 2.179396 4.235512 4.858171 4.393964 6.634813 7.229424 6.245118 5.547091 7.066643 6.774226 9.535745 9.348181 2.306947 3.882827 4.151262 4.015551 2.542424 3.759466 3.086193 2.610554 1.784234 0.000000 1.021595 4.809817 3.954846 2.592912 2.529224 3.500092 4.922155 5.420625 5.079339 4.019444 2.056681 3.365283 4.536170 2.104235 2.539982 3.971219 5.817022 5.367462 6.161488 4.493500 4.960166 3.340695 1.795706 3.739057 3.452856 5.304175 5.664420 5.472210 6.502682 6.017165 5.154826 0.000000 2.146227 5.957428 2.697884 4.551293 5.073622 5.911994 7.302667 7.531782 7.096754 5.724635 3.266589 3.624152 5.062879 1.108822 2.187504 3.183183 5.872896 4.362183 5.595945 2.847337 4.147769 5.911082 4.484282 6.215086 5.510685 7.846161 7.965130 7.299568 8.637230 7.836561 7.382790 2.692628 0.000000 2.123146 4.967258 2.798406 3.941618 4.721662 5.269046 6.516061 6.539462 6.264998 4.887713 2.686778 2.827223 4.086405 1.101543 2.167669 2.648069 4.868224 3.755481 4.738968 3.696707 3.936411 5.703078 4.467983 5.773697 4.618392 7.254836 7.085360 6.093195 7.623212 6.919617 6.793122 2.952611 1.781524 0.000000 2.765463 5.973787 2.110173 4.244216 4.258052 4.225186 5.635391 6.163154 6.392641 5.399504 3.618942 4.509292 5.592763 2.166832 1.105953 4.872764 6.673940 6.081804 6.883134 3.388079 2.526202 5.335829 3.828677 4.339526 3.479178 6.395002 5.928887 5.767550 7.216464 7.272137 6.826619 2.802676 3.082229 2.434568 0.000000 2.647113 6.696675 2.163420 4.610837 4.356650 4.705155 6.245615 6.969786 6.989799 5.986555 3.937563 5.000731 6.277474 2.194260 1.124960 5.220966 7.421531 6.544259 7.538453 2.655521 2.972166 5.264069 3.528535 4.578699 4.336895 6.754903 6.675936 6.826031 8.039620 7.952558 7.166977 2.275393 2.617446 3.090483 1.790118 0.000000 2.695774 4.666236 4.639729 4.198456 5.301145 6.333481 7.422435 7.192925 6.424849 4.911037 2.806893 2.193482 3.466418 2.495361 4.027168 1.092972 3.921791 2.151652 3.436694 4.990874 5.988292 5.994190 5.110068 6.969051 5.970364 7.973621 8.224913 6.922319 8.232767 6.893539 6.822708 3.640918 2.272337 2.269293 4.529962 4.601906 0.000000 5.902688 2.582041 8.638105 4.825411 6.300151 6.961127 7.032302 5.834593 4.845976 3.931280 4.642347 3.459643 2.161716 6.481595 7.731326 3.924217 1.094525 3.452686 2.184242 9.516339 9.567218 6.613128 6.979992 8.035563 6.698132 7.592230 7.796748 5.458802 6.384720 4.417674 5.603090 6.695052 6.937231 5.866340 7.530697 8.360100 5.015385 0.000000 5.044099 5.319148 6.598775 5.914039 7.275046 8.245340 9.079195 8.483101 7.580568 6.108542 4.711690 3.456913 3.937908 4.800524 6.247988 2.163303 3.433867 1.095664 2.190898 6.955726 7.837332 7.876109 7.314386 9.041478 7.817097 9.679209 9.875723 8.085175 9.398284 7.714562 8.120840 6.027888 4.571163 4.196258 6.617709 6.974811 2.472407 4.359485 0.000000 6.284197 4.573894 8.371834 6.175148 7.692344 8.517078 8.945276 7.964249 6.995694 5.768407 5.410756 3.957386 3.455252 6.408061 7.805956 3.441224 2.166591 2.191547 1.095774 9.015472 9.443693 8.155163 8.080332 9.497440 8.121792 9.553163 9.719127 7.515624 8.669418 6.771063 7.673595 7.244213 6.521116 5.678233 7.871685 8.558907 4.333560 2.530130 2.520076 0.000000 4.045054 8.072628 2.130215 6.488730 6.706335 7.334466 8.833778 9.291753 9.040592 7.752248 5.324487 5.774831 7.200561 2.856543 2.697619 5.232298 7.957871 6.243143 7.554939 1.103235 3.406285 7.556813 5.919878 7.371364 6.887355 9.368696 9.350326 9.036148 10.396771 9.854834 9.283423 4.220005 2.170643 3.433402 3.756517 2.869191 4.245948 9.026436 6.205685 8.387614 0.000000 4.766284 8.946278 2.173943 7.041822 6.889158 7.256369 8.796392 9.519613 9.504414 8.398881 6.131349 6.892397 8.282681 3.769475 2.835837 6.635342 9.213237 7.769030 8.994926 1.120274 2.783770 7.738488 5.994098 7.034678 6.838364 9.293322 9.161445 9.309125 10.592492 10.429970 9.681661 4.594335 3.485815 4.476071 3.711721 2.570416 5.739068 10.238935 7.857685 9.893004 1.798520 0.000000 5.413584 9.291150 2.120091 7.751347 7.899879 8.245894 9.738654 10.256724 10.217520 8.981882 6.645108 7.077656 8.437353 4.078444 3.412106 6.546807 9.140995 7.447861 8.711209 1.104442 2.679401 8.837692 7.146676 8.195865 7.648251 10.370227 10.087230 9.879304 11.341236 11.040277 10.551529 5.561724 3.685120 4.393724 4.212808 3.715680 5.646270 10.178938 7.352288 9.481130 1.781937 1.800594 0.000000 5.828119 9.211297 2.118677 7.736597 7.787743 7.674340 9.048439 9.602693 9.910414 8.849782 6.861599 7.387027 8.554045 4.562161 3.411262 7.172163 9.316984 8.083180 9.108515 2.668779 1.104926 8.836412 7.212883 7.589099 6.874210 9.829099 9.149482 9.069537 10.611771 10.731247 10.388195 5.942151 4.755443 4.602401 3.565312 3.942101 6.543422 10.236810 8.193577 9.896900 3.665759 3.099133 2.422028 0.000000 5.270500 8.839450 2.181741 7.012937 6.739451 6.521777 7.933654 8.723153 9.125918 8.229468 6.377802 7.227969 8.398182 4.331995 2.836133 7.300466 9.388880 8.425701 9.402532 2.801087 1.119730 7.729574 6.076436 6.235986 5.854758 8.613005 7.994992 8.338160 9.711193 10.053696 9.473383 5.088222 4.698406 4.692212 2.866145 2.925905 6.697119 10.284792 8.713427 10.315291 3.821750 2.672286 3.132238 1.797005 0.000000 4.942927 7.889732 2.123410 6.449456 6.476139 6.161515 7.444478 7.970995 8.412744 7.468470 5.770660 6.392729 7.411224 3.918966 2.695748 6.481382 8.275042 7.464662 8.298533 3.401226 1.104135 7.559144 6.067108 6.146403 5.272821 8.293575 7.482002 7.393736 8.944332 9.225835 8.951446 5.048108 4.515674 3.855250 2.301864 3.371417 6.069727 9.107814 7.798981 9.150943 4.234096 3.808167 3.665324 1.785592 1.801200 0.000000 C18H25N3 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 0 258.21269999999987 AuxInfo=1/0/N:20,21,7,6,8,18,19,5,16,9,17,14,15,4,12,10,13,11,1,2,3/E:(1,2)/CRV:6.3,7.3,9.3,11.3,14.3,15.3,16.3,17.3,18.3,20.2/rA:46NN2NC3CCCCCC3C3C3C3CCC3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s5;s6;s7;s8;s2s4s9;s1s4;s11;s2s12;s1;s3s14;s12;s13;s16;s17s18;s3;s3;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s1;s14;s14;s15;s15;s16;s17;s18;s19;s20;s20;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3357779 0.2139407 0.1411250 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= 15576 NPrTT= 78331 LenC2= 13679 LenP2D= 42758. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 260 RedAO= T EigKep= 5.55D-04 NBF= 260 NBsUse= 260 1.00D-06 EigRej= -1.00D+00 NBFU= 260 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= 254 254 254 254 254 MxSgAt= 46 MxSgA2= 46. 1 Closed 1 0 1 -863.620573613411 -863.721750361339 -0.101176747928 -863.927439915640 -0.205689554301 -863.922423988174 0.005015927466 -863.973969087645 -0.051545099471 -863.976170536705 -0.002201449060 -863.976407083173 -0.000236546469 -863.976460951405 -0.000053868232 -863.976463644531 -0.000002693126 -863.976548274396 -0.000084629865 -863.976549121767 -0.000000847371 -863.976548930002 0.000000191765 -863.976549305449 -0.000000375448 -863.976549308942 -0.000000003492 -863.976549309401 -0.000000000460 -863.976549309514 -0.000000000113 -863.976549309536 -0.000000000021 -863.976549309511 0.000000000025 -863.976549310 18 8.594468941531e+02 -5.301442544168e+03 1.930579816072e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=584754593. IVT= 225518 IEndB= 225518 NGot= 4160749568 MDV= 3584884636 LenX= 3584884636 LenY= 3584816595 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= 33930 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= 46. Will process 47 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111111111 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= 4160748844 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=584542493. 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= 33930 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 141 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 138 vectors produced by pass 0 Test12= 1.41D-14 1.00D-09 XBig12= 5.57D+02 1.36D+01. AX will form 138 AO Fock derivatives at one time. 138 vectors produced by pass 1 Test12= 1.41D-14 1.00D-09 XBig12= 2.23D+02 2.58D+00. 138 vectors produced by pass 2 Test12= 1.41D-14 1.00D-09 XBig12= 4.38D-01 5.49D-02. 138 vectors produced by pass 3 Test12= 1.41D-14 1.00D-09 XBig12= 1.71D-04 8.29D-04. 69 vectors produced by pass 4 Test12= 1.41D-14 1.00D-09 XBig12= 1.96D-08 8.53D-06. 5 vectors produced by pass 5 Test12= 1.41D-14 1.00D-09 XBig12= 1.85D-12 7.06D-08. 2 vectors produced by pass 6 Test12= 1.41D-14 1.00D-09 XBig12= 1.05D-15 2.21D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 628 with 141 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 225.81 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 257.352 11.438 278.100 -17.872 15.348 141.970 467.975 30.778 502.377 -60.167 56.057 255.829 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3398.500S Wed May 3 08:01:49 2017 -14.01346 -13.99927 -13.96663 -9.95105 -9.93405 -9.93216 -9.92471 -9.92277 -9.91799 -9.91768 -9.90898 -9.90428 -9.90256 -9.89872 -9.89748 -9.89704 -9.89567 -9.89027 -9.89016 -9.88689 -9.88245 -0.86265 -0.84493 -0.83634 -0.75992 -0.74049 -0.71482 -0.68311 -0.67606 -0.67347 -0.64874 -0.64390 -0.61314 -0.59198 -0.57518 -0.54866 -0.53746 -0.52607 -0.52307 -0.50077 -0.47167 -0.46560 -0.44455 -0.44000 -0.42717 -0.41818 -0.41149 -0.39735 -0.39577 -0.39355 -0.38433 -0.37919 -0.37758 -0.36911 -0.36326 -0.35335 -0.35261 -0.34180 -0.33784 -0.33367 -0.33177 -0.32820 -0.31925 -0.31561 -0.30998 -0.29912 -0.29306 -0.28440 -0.27814 -0.27635 -0.26841 -0.26592 -0.21433 -0.20533 -0.18312 -0.17219 -0.16430 -0.05941 -0.03346 0.00026 0.04045 0.04941 0.06316 0.08511 0.09522 0.09595 0.09895 0.10371 0.10788 0.11044 0.11963 0.12167 0.13084 0.13172 0.13532 0.13782 0.14384 0.14449 0.14683 0.14898 0.15512 0.16041 0.16438 0.16657 0.17514 0.17993 0.18178 0.18551 0.19036 0.19505 0.19944 0.20762 0.21269 0.21459 0.22030 0.22571 0.23301 0.23776 0.24018 0.24636 0.25054 0.25354 0.26599 0.27113 0.27554 0.27619 0.28268 0.28656 0.28821 0.30177 0.30364 0.30663 0.31295 0.32035 0.32428 0.32894 0.33041 0.33740 0.34287 0.34427 0.35653 0.35780 0.36482 0.37171 0.37415 0.37838 0.38128 0.38941 0.39268 0.39949 0.40510 0.40857 0.41068 0.41684 0.42408 0.42805 0.43442 0.44197 0.44924 0.45167 0.45962 0.46720 0.47811 0.48577 0.49937 0.50999 0.51938 0.52614 0.54600 0.56099 0.56337 0.57972 0.58767 0.59577 0.61009 0.61617 0.63263 0.63918 0.64795 0.64829 0.67024 0.69526 0.71329 0.71988 0.72749 0.73714 0.78138 0.79397 0.80842 0.81838 0.84736 0.86485 0.88441 0.89485 0.90434 0.91978 0.92340 0.94214 0.96214 0.96844 0.97010 0.97902 0.98850 0.99095 1.00764 1.01205 1.02575 1.03129 1.04546 1.07739 1.07953 1.08279 1.10929 1.11426 1.12177 1.12547 1.13164 1.13965 1.14331 1.15758 1.16936 1.18608 1.19507 1.20345 1.21081 1.23996 1.25056 1.26351 1.27820 1.30154 1.32616 1.36798 1.39982 1.41819 1.47796 1.48626 1.49167 1.52556 1.54333 22.32128 22.48992 22.50267 22.52745 22.55575 22.58359 22.58479 22.60498 22.61804 22.63630 22.64362 22.66824 22.68811 22.69926 22.70177 22.71754 22.79121 22.81231 31.51147 31.54085 31.59946 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 N N N C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H -0.403507 -0.051534 -0.086775 0.197981 -0.547964 -0.382408 -0.391401 -0.391475 -0.509571 -0.036454 0.217397 0.233012 -0.084797 -0.380755 -0.384822 -0.316307 -0.340338 -0.292166 -0.234089 -0.617353 -0.615782 0.214630 0.174379 0.197446 0.209012 0.186908 0.203958 0.215206 0.202826 0.239440 0.191827 0.267437 0.208977 0.264268 0.226969 0.168230 0.248354 0.260432 0.223638 0.226917 0.224515 0.189772 0.229672 0.224849 0.188919 0.230526 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 N N N C C C C C C C C C C C C C C C C C C -0.136070 -0.051534 -0.086775 0.197981 -0.158955 0.024050 -0.000535 0.026557 -0.078303 -0.036454 0.217397 0.233012 -0.084797 0.092489 0.010377 -0.067953 -0.079906 -0.068528 -0.007172 0.026606 0.028513 0.00000 1.61748836e+00 -1.26853550e+00 -3.61096101e-01 2.57351562e+02 1.14383795e+01 2.78100311e+02 -1.78719074e+01 1.53477104e+01 1.41970057e+02 -13.9870 -6.1824 -2.8343 0.0004 0.0004 0.0006 8.7812 14.6964 39.4146 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 8.4635 12.6499 39.3604 50.2621 67.5225 90.3290 133.7609 141.7574 162.4673 178.7235 198.2538 210.5797 219.4460 240.2840 263.0987 271.5708 317.3497 328.3974 335.4379 358.1001 375.9087 395.1445 421.2992 432.7998 454.8012 463.0564 482.0335 514.7506 522.4451 549.8129 557.4063 598.7476 634.2642 652.3674 674.9127 723.2635 750.1698 769.5170 792.9444 802.4016 820.9158 826.7167 835.5594 854.6817 867.8660 876.0932 904.6713 949.0634 957.4079 957.8156 988.1907 1006.3048 1023.1139 1033.1851 1033.8299 1039.8284 1062.1163 1067.9270 1085.4122 1088.5849 1093.3020 1103.1111 1119.6634 1136.7920 1138.1778 1157.5342 1169.7059 1189.6672 1203.0102 1206.7592 1239.1136 1251.1207 1251.5710 1268.3426 1269.0838 1281.2778 1304.8122 1307.9031 1319.1509 1323.9674 1332.1162 1337.8435 1355.1641 1357.1909 1372.9408 1386.1427 1394.8161 1419.1600 1429.0605 1439.6905 1443.4487 1456.7362 1458.7791 1459.1729 1460.2456 1464.1195 1465.9320 1468.3016 1473.2610 1475.0024 1485.4943 1489.7281 1497.6869 1503.0054 1552.6293 1574.4970 1619.0353 2804.0497 2850.8007 2865.2641 2953.9879 2967.3583 2967.9756 2968.8764 2973.6920 2976.0979 3012.4771 3019.7082 3022.2464 3028.8426 3028.9996 3031.6801 3038.7309 3069.5127 3080.3738 3084.1300 3087.4851 3127.1305 3144.0926 3163.4895 3173.7886 3525.5708 3.3082 2.9250 3.8277 3.4401 3.6227 2.8310 2.9002 2.5895 2.6954 3.0979 2.2045 1.1309 3.2164 1.4923 2.2602 3.0831 3.1457 2.8154 3.4340 2.9734 2.6695 2.6989 2.3983 3.0945 2.9838 3.1042 2.4608 2.5370 1.5973 4.7991 3.5079 3.0502 4.6105 4.4782 4.8573 3.5030 2.8420 1.3871 2.7089 1.6588 2.4635 1.7553 2.7672 2.9382 2.0517 1.8596 3.2122 1.9152 1.8049 1.6251 1.3154 3.2300 2.4022 1.9454 1.8274 2.0153 2.3141 1.8976 2.1502 1.3916 2.0454 2.0476 2.0448 1.4300 1.5180 1.4096 1.4605 1.5539 1.3617 1.3739 2.2056 1.3795 1.5021 1.3489 2.2155 1.6147 1.2255 1.4442 1.5312 1.6441 2.0545 1.3830 1.6173 1.5380 1.4539 3.2378 3.0543 1.1497 3.0287 1.1801 2.6069 1.4161 1.1180 1.2241 1.0557 1.0793 1.1640 1.1200 1.1069 1.0658 1.0590 1.1386 1.1995 3.2581 6.0417 3.9141 6.2191 1.0704 1.0571 1.0570 1.0615 1.0677 1.0630 1.0657 1.0634 1.0622 1.0978 1.0952 1.0729 1.0874 1.0894 1.0841 1.1022 1.0940 1.1003 1.0967 1.1003 1.0855 1.0901 1.0955 1.0970 1.0736 0.0001 0.0003 0.0035 0.0051 0.0097 0.0136 0.0306 0.0307 0.0419 0.0583 0.0511 0.0295 0.0913 0.0508 0.0922 0.1340 0.1867 0.1789 0.2277 0.2247 0.2223 0.2483 0.2508 0.3415 0.3636 0.3922 0.3369 0.3961 0.2569 0.8547 0.6422 0.6443 1.0928 1.1229 1.3036 1.0797 0.9423 0.4839 1.0035 0.6293 0.9782 0.7068 1.1383 1.2646 0.9105 0.8409 1.5489 1.0164 0.9748 0.8784 0.7568 1.9271 1.4815 1.2236 1.1508 1.2839 1.5381 1.2751 1.4925 0.9716 1.4405 1.4680 1.5104 1.0888 1.1587 1.1128 1.1774 1.2958 1.1611 1.1788 1.9953 1.2722 1.3863 1.2785 2.1024 1.5618 1.2293 1.4556 1.5698 1.6980 2.1481 1.4584 1.7500 1.6691 1.6147 3.6653 3.5010 1.3642 3.6443 1.4411 3.2002 1.7705 1.4018 1.5356 1.3263 1.3632 1.4737 1.4226 1.4155 1.3661 1.3768 1.4888 1.5852 4.3365 8.5812 5.7170 9.6049 4.9585 5.0615 5.1129 5.4576 5.5392 5.5168 5.5343 5.5405 5.5431 5.8697 5.8838 5.7741 5.8777 5.8887 5.8709 5.9967 6.0733 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4.6551 15.3542 24.3730 24.9667 14.4952 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.01 -0.06 0.11 -0.03 0.02 -0.07 0.07 0.01 -0.01 -0.01 -0.02 0.03 -0.01 -0.03 0.06 -0.06 -0.01 0.08 -0.09 0.02 0.02 -0.10 0.04 -0.04 -0.04 0.02 -0.08 -0.02 0.00 -0.04 0.00 -0.03 0.05 0.00 -0.02 0.03 -0.02 0.00 -0.04 0.01 -0.03 0.09 0.08 -0.01 -0.01 0.02 -0.03 0.06 -0.02 0.01 -0.07 0.02 -0.02 0.03 -0.01 0.00 -0.03 0.02 0.20 -0.01 0.16 -0.08 -0.15 0.02 -0.03 0.03 0.01 -0.05 0.10 -0.06 -0.02 0.12 -0.10 0.01 0.10 -0.05 0.00 0.01 -0.13 0.03 0.04 -0.14 0.05 -0.03 -0.12 0.05 -0.08 -0.05 0.03 -0.13 0.00 0.00 -0.08 0.01 -0.07 0.13 -0.04 0.04 0.11 0.01 -0.09 0.13 0.12 -0.10 -0.03 0.09 0.05 -0.06 0.05 -0.04 0.12 -0.04 0.02 -0.12 0.04 -0.03 0.06 -0.01 0.01 -0.06 -0.04 0.26 0.10 0.04 0.29 -0.14 0.01 0.19 0.01 0.15 -0.07 -0.13 0.21 -0.01 -0.28 0.20 -0.22 -0.14 0.00 0.04 -0.08 0.01 0.00 0.01 -0.07 -0.06 0.06 0.01 0.01 -0.01 0.02 0.00 0.00 0.05 0.02 0.02 0.06 0.00 0.05 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