Gaussian 09 GINC-KIMIK2034 CBGUSER 000045552 EM64L-G09RevD.01 14-May-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 265.65229999999985 0 1 AuxInfo=1/0/N:14,12,10,8,6,16,17,13,18,19,11,7,9,15,5,20,4,3,1,2/E:(6,7)(9,10)/CRV:6.3,7.3,9.3,10.3,14.3,15.3,16.3,17.3/rA:44ClNCC3C3CCCCCCCCCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s3;s4;s4;s5;s5;s2s7;s6;s3;s8s10;s11;s2;s13;s15;s15;s16;s17;s1s18s19;s3;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s14;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-3860.inp" -scrdir="/scratch/" chk=000045552.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 000045552 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 35 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 34.9688527 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 3 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 2 2 2 3 3 3 4 4 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 10 11 11 11 12 12 13 13 13 14 14 14 15 15 16 16 17 17 18 18 19 19 20 3 9 14 4 11 21 5 6 7 8 10 22 23 9 24 25 12 26 27 28 29 12 30 31 13 32 33 34 35 15 36 37 38 39 40 16 17 18 41 19 42 20 43 20 44 1.7209 1.4873 1.4673 1.4675 1.5346 1.5398 1.0992 1.349 1.5145 1.5025 1.5081 1.5293 1.0964 1.0965 1.5268 1.097 1.0967 1.5276 1.0973 1.0965 1.0972 1.0988 1.5213 1.0958 1.0974 1.5221 1.0977 1.0963 1.0958 1.0975 1.5074 1.0973 1.0965 1.096 1.0963 1.0935 1.387 1.3871 1.3949 1.0863 1.3948 1.0863 1.395 1.087 1.395 1.0869 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 3 9 2 2 2 4 4 11 3 3 5 4 4 7 4 4 4 10 10 22 5 5 5 9 9 24 5 5 5 12 12 26 2 2 2 7 7 28 6 6 6 12 12 30 3 3 3 13 13 32 8 8 8 10 10 34 11 11 11 15 15 36 2 2 2 38 38 39 13 13 16 15 15 18 15 15 19 16 16 20 17 17 20 1 1 18 2 2 2 3 3 3 3 3 3 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 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 20 20 20 9 14 14 4 11 21 11 21 21 5 6 6 7 8 8 10 22 23 22 23 23 9 24 25 24 25 25 12 26 27 26 27 27 7 28 29 28 29 29 12 30 31 30 31 31 13 32 33 32 33 33 10 34 35 34 35 35 15 36 37 36 37 37 38 39 40 39 40 40 16 17 17 18 41 41 19 42 42 20 43 43 20 44 44 18 19 19 111.6502 112.0429 109.0773 114.3504 108.4298 109.0823 109.7373 106.3217 108.7926 121.8095 117.0778 121.084 120.8862 123.3727 115.7226 113.9169 109.0825 109.6842 108.4232 108.2446 107.2757 111.9985 109.001 109.874 110.4136 108.1511 107.289 113.8604 108.3065 109.7688 109.0447 108.5905 107.0512 110.3391 110.3505 110.8876 107.809 110.2167 107.1407 110.5463 109.6793 109.7824 110.1592 109.6555 106.9492 110.7299 110.2505 111.022 110.1924 110.2423 104.227 110.7035 109.7578 109.6476 110.2661 109.491 106.8964 111.0221 111.3486 112.0095 108.4522 108.2627 105.5151 112.0642 110.4284 111.8384 108.0893 108.4642 105.685 119.4361 119.434 121.1299 119.4339 121.1121 119.4538 119.4424 121.1015 119.456 120.0035 119.1899 120.8067 119.9949 119.2054 120.7997 120.0013 120.0031 119.9955 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 9 9 9 14 14 14 3 3 3 14 14 14 3 3 3 9 9 9 2 2 11 11 21 21 2 2 2 4 4 4 21 21 21 3 3 6 6 3 3 3 5 5 5 4 4 4 8 8 8 4 4 4 7 7 7 4 4 4 22 22 22 23 23 23 5 5 5 24 24 24 25 25 25 5 5 5 26 26 26 27 27 27 6 6 6 30 30 30 31 31 31 3 3 3 32 32 32 33 33 33 11 11 36 36 37 37 13 13 17 17 13 13 16 16 15 15 41 41 15 15 42 42 16 16 43 43 17 17 44 44 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 5 5 5 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 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 3 3 3 3 3 3 9 9 9 9 9 9 14 14 14 14 14 14 4 4 4 4 4 4 11 11 11 11 11 11 11 11 11 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 15 15 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 20 4 11 21 4 11 21 7 28 29 7 28 29 38 39 40 38 39 40 5 6 5 6 5 6 13 32 33 13 32 33 13 32 33 7 8 7 8 10 22 23 10 22 23 9 24 25 9 24 25 12 26 27 12 26 27 12 30 31 12 30 31 12 30 31 2 28 29 2 28 29 2 28 29 10 34 35 10 34 35 10 34 35 8 34 35 8 34 35 8 34 35 15 36 37 15 36 37 15 36 37 16 17 16 17 16 17 18 41 18 41 19 42 19 42 20 43 20 43 20 44 20 44 1 19 1 19 1 18 1 18 38.3509 161.1393 -80.5287 161.0416 -76.17 42.162 -62.0001 178.9619 60.4072 173.6303 54.5923 -63.9624 -59.6324 179.8042 62.4133 64.506 -56.0574 -173.4482 -5.3188 176.611 -127.3953 54.5345 115.1087 -62.9615 -63.6916 174.0994 59.1123 61.85 -60.359 -175.3462 177.7928 55.5838 -59.4034 -3.7916 177.8414 174.202 -4.165 164.1365 -74.582 42.6437 -13.9486 107.3329 -135.4414 -19.3174 103.1607 -139.536 159.1689 -78.353 38.9503 -10.368 111.1091 -132.3327 171.1876 -67.3354 49.2228 45.5385 167.2013 -75.5625 -76.1086 45.5541 162.7903 167.8265 -70.5107 46.7254 51.9768 172.5496 -70.8238 -69.6939 50.879 167.5056 173.1946 -66.2325 50.3941 41.999 163.9509 -78.91 -79.0672 42.8847 160.0238 164.6123 -73.4358 43.7033 -59.6478 178.6988 61.354 178.9731 57.3197 -60.0252 61.5286 -60.1248 -177.4696 179.8543 58.9054 -58.9841 -57.9027 -178.8516 63.2589 56.599 -64.35 177.7605 -90.0569 90.0012 32.5836 -147.3583 146.6037 -33.3382 -179.9477 0.1853 -0.0068 -179.8738 179.9562 -0.1812 0.0154 179.8779 -0.0032 -179.9632 179.8661 -0.094 -0.0139 179.9648 -179.8787 0.1 179.9883 0.0045 -0.0523 179.9639 -179.9797 0.0041 0.0419 -179.9743 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 3.00e-01 1.00e-07 1.00e-06 264 264 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 14878 NPrTT= 73644 LenC2= 13064 LenP2D= 41455. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 256 RedAO= T EigKep= 7.42D-04 NBF= 256 NBsUse= 256 1.00D-06 EigRej= -1.00D+00 NBFU= 256 Using GEDIIS/GDIIS optimizer. local minimum Step number 12 out of a maximum of 264 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00068 0.00194 0.00471 0.00542 0.00623 0.00652 0.00795 0.00850 0.01063 0.01111 0.01171 0.01601 0.01961 0.02155 0.02156 0.02156 0.02159 0.02179 0.02205 0.02213 0.02245 0.02583 0.03041 0.03515 0.03655 0.04077 0.04206 0.04315 0.04343 0.04709 0.04869 0.04999 0.05339 0.05580 0.05629 0.05671 0.05757 0.06064 0.06122 0.06533 0.07083 0.07271 0.07438 0.07941 0.07950 0.08466 0.08696 0.09076 0.09123 0.09175 0.09395 0.09431 0.09621 0.11325 0.11854 0.12170 0.12348 0.12731 0.15713 0.15874 0.15990 0.15998 0.16005 0.16074 0.16115 0.16562 0.17435 0.18631 0.18759 0.19422 0.20035 0.21550 0.21755 0.21999 0.22716 0.23349 0.24100 0.24737 0.24918 0.25000 0.27258 0.28434 0.28598 0.28918 0.29124 0.29532 0.29827 0.30540 0.30562 0.31203 0.31901 0.32831 0.33740 0.33855 0.33867 0.33967 0.33974 0.33985 0.33990 0.34002 0.34026 0.34055 0.34066 0.34072 0.34101 0.34106 0.34137 0.34151 0.34158 0.34221 0.34327 0.34850 0.35026 0.35168 0.35243 0.35254 0.36020 0.36521 0.37741 0.42370 0.42939 0.46471 0.46924 0.47639 0.48640 0.51041 RFO step: Lambda=-1.71648730D-08. 1 2 3 0.00246380 0.00000439 0.00000000 0.00000266 0.00000013 0.00000013 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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 3.45705 2.82117 2.79909 2.79123 2.89511 2.95306 2.12809 2.57755 2.88452 2.86961 2.87835 2.91905 2.10115 2.09757 2.89994 2.09624 2.09643 2.91920 2.10172 2.09796 2.09116 2.11897 2.91757 2.09147 2.09482 2.93220 2.09119 2.09073 2.09119 2.09516 2.87014 2.08949 2.09159 2.11664 2.08760 2.08477 2.68322 2.68230 2.67042 2.07267 2.67134 2.07287 2.66013 2.06729 2.65990 2.06756 1.98678 1.96321 1.94309 1.98225 1.91438 1.91411 1.93330 1.86162 1.85303 2.14580 2.01100 2.12637 2.10451 2.14830 2.02995 1.96686 1.92158 1.90741 1.90140 1.92064 1.84183 1.93097 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0.00043 0.00045 0.00051 0.00053 0.00038 0.00044 0.00046 -0.00016 -0.00022 -0.00024 -0.00016 -0.00023 -0.00024 -0.00014 -0.00020 -0.00021 0.00028 0.00033 0.00037 0.00042 0.00047 0.00051 0.00033 0.00038 0.00042 0.00447 0.00449 0.00441 0.00443 0.00441 0.00444 0.00003 -0.00005 0.00001 -0.00007 0.00000 -0.00003 0.00002 -0.00001 -0.00003 -0.00005 0.00005 0.00003 -0.00002 -0.00002 0.00001 0.00001 0.00002 0.00002 0.00004 0.00004 0.00000 0.00000 -0.00001 -0.00001 3.45724 2.82122 2.79910 2.79125 2.89511 2.95302 2.12799 2.57756 2.88453 2.86962 2.87835 2.91901 2.10112 2.09754 2.89992 2.09623 2.09639 2.91916 2.10170 2.09792 2.09115 2.11892 2.91759 2.09144 2.09482 2.93223 2.09119 2.09072 2.09116 2.09516 2.87015 2.08949 2.09154 2.11657 2.08760 2.08476 2.68322 2.68222 2.67041 2.07266 2.67140 2.07283 2.66011 2.06726 2.65984 2.06754 1.98678 1.96313 1.94292 1.98234 1.91428 1.91411 1.93324 1.86159 1.85313 2.14577 2.01101 2.12639 2.10449 2.14828 2.02998 1.96687 1.92155 1.90737 1.90140 1.92066 1.84187 1.93096 1.92859 1.91515 1.91234 1.91321 1.86234 1.98037 1.89772 1.90169 1.91642 1.92345 1.83861 1.92379 1.88302 1.95147 1.92824 1.90387 1.87291 1.92143 1.91977 1.91317 1.93319 1.90555 1.86995 1.97176 1.90739 1.90862 1.92176 1.90259 1.84754 1.92029 1.92295 1.91354 1.93567 1.90289 1.86765 1.95679 1.87027 1.90257 1.93723 1.92621 1.86769 1.97133 1.90989 1.93523 1.88528 1.88086 1.87827 2.10770 2.11566 2.05938 2.12092 2.08384 2.07839 2.12119 2.08519 2.07679 2.06996 2.11155 2.10166 2.06955 2.11157 2.10205 2.07818 2.07964 2.12536 0.56723 2.74085 -1.51364 2.79784 -1.31172 0.71697 -1.05255 3.12380 1.06831 2.98965 0.88282 -1.17267 -1.11536 3.06701 0.99780 1.13822 -0.96259 -3.03181 0.00348 -3.13250 -2.15987 0.98733 2.11411 -1.02187 -1.11629 3.02095 1.00596 1.08554 -1.06040 -3.07540 3.10003 0.95408 -1.06091 -0.07451 3.09949 3.06111 -0.04808 2.85457 -1.30196 0.71342 -0.28148 1.84517 -2.42263 -0.39728 1.72378 -2.51051 2.71402 -1.44810 0.60079 -0.19679 1.94112 -2.34668 2.97593 -1.16935 0.82603 0.83767 2.97271 -1.25873 -1.30034 0.83471 2.88645 2.97135 -1.17679 0.87496 0.94166 3.02116 -1.20726 -1.18895 0.89055 2.94531 3.05604 -1.14765 0.90712 0.75142 2.89092 -1.34122 -1.37611 0.76339 2.81444 2.88931 -1.25437 0.79668 -1.08100 3.07020 1.01809 3.07508 0.94310 -1.10901 1.02000 -1.11199 3.11908 3.02843 0.89877 -1.11675 -1.11681 3.03671 1.02119 0.90279 -1.22687 3.04079 -1.53602 1.57301 0.55497 -2.61919 2.62264 -0.55151 3.10615 -0.04351 -0.00390 3.12963 -3.10624 0.04091 0.00366 -3.13238 0.00048 3.13638 -3.13307 0.00283 0.00000 -3.13759 3.13607 -0.00153 3.13981 0.00339 0.00388 -3.13254 -3.14005 -0.00363 -0.00243 3.13398 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000022 0.000005 0.016073 0.002464 0.002500 0.001667 0.010000 0.006667 YES YES NO YES -1.037467e-07 Optimization completed on the basis of negligible forces. -- 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 1 2 2 2 3 3 3 4 4 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 10 11 11 11 12 12 13 13 13 14 14 14 15 15 16 16 17 17 18 18 19 19 20 3 9 14 4 11 21 5 6 7 8 10 22 23 9 24 25 12 26 27 28 29 12 30 31 13 32 33 34 35 15 36 37 38 39 40 16 17 18 41 19 42 20 43 20 44 1.8294 1.4929 1.4812 1.4771 1.532 1.5627 1.1261 1.364 1.5264 1.5185 1.5232 1.5447 1.1119 1.11 1.5346 1.1093 1.1094 1.5448 1.1122 1.1102 1.1066 1.1213 1.5439 1.1068 1.1085 1.5517 1.1066 1.1064 1.1066 1.1087 1.5188 1.1057 1.1068 1.1201 1.1047 1.1032 1.4199 1.4194 1.4131 1.0968 1.4136 1.0969 1.4077 1.094 1.4076 1.0941 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 3 3 9 2 2 2 4 4 11 3 3 5 4 4 7 4 4 4 10 10 22 5 5 5 9 9 24 5 5 5 12 12 26 2 2 2 7 7 28 6 6 6 12 12 30 3 3 3 13 13 32 8 8 8 10 10 34 11 11 11 15 15 36 2 2 2 38 38 39 13 13 16 15 15 18 15 15 19 16 16 20 17 17 20 1 1 18 2 2 2 3 3 3 3 3 3 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 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 20 20 20 9 14 14 4 11 21 11 21 21 5 6 6 7 8 8 10 22 23 22 23 23 9 24 25 24 25 25 12 26 27 26 27 27 7 28 29 28 29 29 12 30 31 30 31 31 13 32 33 32 33 33 10 34 35 34 35 35 15 36 37 36 37 37 38 39 40 39 40 40 16 17 17 18 41 41 19 42 42 20 43 43 20 44 44 18 19 19 113.834 112.4839 111.3311 113.5744 109.6858 109.6703 110.77 106.6628 106.1708 122.945 115.2218 121.8323 120.5798 123.0887 116.3073 112.6927 110.0982 109.2864 108.9423 110.0445 105.5291 110.6365 110.5012 109.7287 109.5703 109.619 106.7026 113.471 108.7325 108.9561 109.8054 110.2046 105.3407 110.2222 107.8863 111.8143 110.483 109.0828 107.3103 110.0915 109.995 109.6141 110.7616 109.181 107.1418 112.9734 109.2762 109.3562 110.1146 109.0141 105.8561 110.0272 110.1737 109.6393 110.9028 109.0292 107.0081 112.1219 107.1583 109.0064 110.9945 110.3579 107.0137 112.9521 109.4255 110.8803 108.0169 107.7647 107.6198 120.7739 121.2131 117.9877 121.5224 119.3937 119.0824 121.5388 119.4728 118.9876 118.6037 120.9821 120.4134 118.5794 120.9843 120.4359 119.074 119.158 121.7674 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 9 9 9 14 14 14 3 3 3 14 14 14 3 3 3 9 9 9 2 2 11 11 21 21 2 2 2 4 4 4 21 21 21 3 3 6 6 3 3 3 5 5 5 4 4 4 8 8 8 4 4 4 7 7 7 4 4 4 22 22 22 23 23 23 5 5 5 24 24 24 25 25 25 5 5 5 26 26 26 27 27 27 6 6 6 30 30 30 31 31 31 3 3 3 32 32 32 33 33 33 11 11 36 36 37 37 13 13 17 17 13 13 16 16 15 15 41 41 15 15 42 42 16 16 43 43 17 17 44 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 5 5 5 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 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 3 3 3 3 3 3 9 9 9 9 9 9 14 14 14 14 14 14 4 4 4 4 4 4 11 11 11 11 11 11 11 11 11 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 15 15 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 4 11 21 4 11 21 7 28 29 7 28 29 38 39 40 38 39 40 5 6 5 6 5 6 13 32 33 13 32 33 13 32 33 7 8 7 8 10 22 23 10 22 23 9 24 25 9 24 25 12 26 27 12 26 27 12 30 31 12 30 31 12 30 31 2 28 29 2 28 29 2 28 29 10 34 35 10 34 35 10 34 35 8 34 35 8 34 35 8 34 35 15 36 37 15 36 37 15 36 37 16 17 16 17 16 17 18 41 18 41 19 42 19 42 20 43 20 43 20 44 20 44 1 19 1 19 1 18 1 32.5232 157.0674 -86.7003 160.3461 -75.1097 41.1226 -60.3194 178.9676 61.196 171.2669 50.5539 -67.2177 -63.8317 175.8032 57.2445 65.3011 -55.0641 -173.6227 0.1806 -179.4886 -123.7768 56.554 121.1086 -58.5607 -63.9417 173.1041 57.6588 62.2138 -60.7404 -176.1857 177.6355 54.6813 -60.764 -4.2662 177.5917 175.3816 -2.7605 163.539 -74.6122 40.8606 -16.1343 105.7145 -138.8127 -22.754 98.7761 -143.8328 155.5096 -82.9603 34.4308 -11.2557 111.2441 -134.4347 170.5286 -66.9716 47.3496 48.0001 170.3276 -72.1152 -74.5 47.8275 165.3846 170.2527 -67.4198 50.1374 53.9471 173.0906 -69.1782 -68.1304 51.013 168.7443 175.0909 -65.7657 51.9656 43.0331 165.6139 -76.8708 -78.8711 43.7097 161.2249 165.5239 -71.8953 45.62 -61.9277 175.9224 58.3457 176.1987 54.0489 -63.5279 58.4492 -63.7007 178.7226 173.5004 51.4765 -64.0062 -64.0125 173.9635 58.4809 51.7072 -70.3168 174.2006 -88.2634 89.8694 31.5448 -150.3225 150.0137 -31.8536 177.9675 -2.49 -0.2241 179.3184 -177.9747 2.3453 0.2085 -179.4715 0.0291 179.7042 -179.5148 0.1603 0.0014 -179.7696 179.683 -0.0881 179.8967 0.1932 0.2197 -179.4839 -179.9114 -0.2081 -0.139 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 265.65229999999985 AuxInfo=1/0/N:14,12,10,8,6,16,17,13,18,19,11,7,9,15,5,20,4,3,1,2/E:(6,7)(9,10)/CRV:6.3,7.3,9.3,10.3,14.3,15.3,16.3,17.3/rA:44ClNCC3C3CCCCCCCCCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s3;s4;s4;s5;s5;s2s7;s6;s3;s8s10;s11;s2;s13;s15;s15;s16;s17;s1s18s19;s3;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s14;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 8.681967 0.000000 8.211249 1.487259 0.000000 8.729498 2.539526 1.534637 0.000000 9.578002 2.868851 2.521392 1.349021 0.000000 8.606916 3.918190 2.600912 1.514492 2.494635 0.000000 10.111397 2.457925 2.930492 2.481584 1.502486 3.885289 0.000000 10.335813 4.369393 3.936356 2.516457 1.508121 2.962231 2.549272 0.000000 10.020330 1.467281 2.444396 2.811906 2.511418 4.292324 1.526814 3.859094 0.000000 9.741651 5.081655 3.939861 2.551531 2.858063 1.529279 4.337495 2.508255 5.094198 0.000000 6.701515 2.455777 1.539783 2.514370 3.616901 3.029972 4.140295 4.873451 3.753863 4.525530 0.000000 9.962870 5.240007 4.415537 2.889759 2.543987 2.507243 3.903793 1.527614 5.046376 1.521347 5.035564 0.000000 6.002339 2.955148 2.519281 2.985987 3.710983 3.572490 4.148307 4.786407 4.127812 4.865379 1.522073 4.961818 0.000000 8.922392 1.467489 2.450240 3.812490 4.275204 5.035914 3.749402 5.778917 2.390391 6.295498 3.067379 6.623373 3.814179 0.000000 4.494911 4.323470 3.861012 4.363238 5.155279 4.624262 5.638174 6.100138 5.585642 5.897730 2.497037 6.049009 1.507429 4.910004 0.000000 4.000092 4.804212 4.660914 5.443454 6.185531 5.873733 6.411958 7.247449 6.141697 7.206506 3.310842 7.343716 2.500210 5.054923 1.386972 0.000000 3.999967 5.405261 4.662534 4.847961 5.689988 4.687091 6.446118 6.382162 6.587042 5.795279 3.310430 5.998096 2.500325 6.100658 1.387137 2.416008 0.000000 2.703349 6.184514 5.966466 6.704377 7.487287 6.959217 7.781617 8.468011 7.534895 8.256321 4.532183 8.423500 3.782018 6.352373 2.402269 1.394893 2.789706 0.000000 2.703362 6.662173 5.967681 6.230522 7.083367 5.991448 7.809784 7.740346 7.902101 7.058097 4.531841 7.280195 3.782122 7.212378 2.402453 2.789930 1.394822 2.416157 0.000000 1.720856 6.992955 6.522599 7.038750 7.875126 7.009290 8.396128 8.683468 8.314897 8.192049 5.032828 8.395977 4.281483 7.320297 2.774055 2.416167 2.415989 1.395007 1.394994 0.000000 8.797106 2.118764 1.099221 2.124039 3.159038 2.837915 3.580028 4.491752 2.859216 4.130999 2.160952 4.892739 3.462317 2.565527 4.651035 5.388735 5.371875 6.627087 6.613307 7.160166 0.000000 7.643338 4.281349 2.966581 2.140460 3.118284 1.096422 4.463813 3.531181 4.896522 2.144911 2.832899 2.864734 3.092326 5.384316 3.880139 5.207752 3.723221 6.176998 4.989580 6.086365 3.389638 0.000000 8.830366 4.174648 2.743440 2.148221 3.280050 1.096539 4.532700 3.868349 4.635088 2.142682 3.151311 3.435940 4.077962 5.038986 5.025548 6.190502 5.089143 7.229077 6.311490 7.281267 2.557379 1.765960 0.000000 9.745061 2.796750 3.445887 3.078399 2.129374 4.445258 1.097027 2.945185 2.168654 4.919218 4.351549 4.251814 3.978058 4.084024 5.378464 6.068197 6.227508 7.409050 7.540112 8.056723 4.290797 4.803251 5.218832 0.000000 11.191823 3.388700 3.869675 3.288569 2.140233 4.551384 1.096715 2.670278 2.139445 4.707942 5.178443 4.164649 5.236473 4.524843 6.724384 7.503473 7.491878 8.872316 8.862501 9.478437 4.345576 5.251582 5.162452 1.766740 0.000000 11.374340 4.849680 4.496306 3.151674 2.125571 3.573228 2.846959 1.097291 4.070780 2.900789 5.632461 2.152112 5.723361 6.162779 7.088563 8.207177 7.406508 9.459957 8.774303 9.711230 4.858071 4.333059 4.290256 3.446620 2.560164 0.000000 10.409941 4.775133 4.575684 3.281717 2.143684 3.843162 2.734763 1.096508 4.219869 3.433616 5.389911 2.145682 5.007780 6.219072 6.262875 7.352586 6.563303 8.549575 7.881078 8.781939 5.283529 4.208614 4.829603 2.735953 2.790318 1.764082 0.000000 10.488931 2.115784 3.400160 3.868798 3.435050 5.366831 2.135364 4.662883 1.097217 6.138268 4.549096 5.961223 4.768956 2.598144 6.155106 6.523314 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0.75255 0.50069 0.92375 0.93140 0.77826 -0.02070 0.12479 0.22846 1.17435 0.81400 0.75131 0.61190 0.79831 0.95839 0.85151 -0.06631 0.03846 0.24743 0.52144 0.27168 0.51915 0.27035 0.51851 0.25594 0.51538 0.25325 0.51702 0.27858 0.51730 0.26803 0.51793 0.26041 0.52080 0.26164 0.52031 0.28816 0.51971 0.27108 0.51829 0.27536 0.51990 0.24541 0.52021 0.24887 0.52000 0.26913 0.51855 0.27525 0.51285 0.24463 0.51788 0.25837 0.51798 0.28675 0.51677 0.25236 0.51940 0.25018 0.51977 0.23063 0.52012 0.23770 0.51714 0.23409 0.51720 0.23428 -3.5130 -0.5026 -0.5501 3.5912 -140.4602 -117.8018 -128.8083 -2.5250 -0.8874 -0.4645 -11.4368 11.2216 0.2151 -2.5250 -0.8874 -0.4645 -225.2479 -18.9551 3.4034 -24.2980 -23.9234 8.0539 -45.5552 -4.7250 0.0640 -4.9325 -9675.7570 -2170.0519 -606.5085 -196.6162 -17.0268 -49.7593 -19.5332 2.6903 -4.3212 -1792.0936 -1644.4044 -483.9530 -29.8280 -0.9870 -25.8331 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 265.65229999999985 AuxInfo=1/0/N:14,12,10,8,6,16,17,13,18,19,11,7,9,15,5,20,4,3,1,2/E:(6,7)(9,10)/CRV:6.3,7.3,9.3,10.3,14.3,15.3,16.3,17.3/rA:44ClNCC3C3CCCCCCCCCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s3;s4;s4;s5;s5;s2s7;s6;s3;s8s10;s11;s2;s13;s15;s15;s16;s17;s1s18s19;s3;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s14;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 8.848095 0.000000 8.420162 1.492900 0.000000 9.074690 2.530872 1.532028 0.000000 9.905778 2.879579 2.545665 1.363982 0.000000 9.051359 3.909453 2.582648 1.526421 2.527183 0.000000 10.317416 2.473935 2.971332 2.504761 1.518531 3.927309 0.000000 10.755294 4.398930 3.966480 2.539464 1.523156 3.001327 2.583811 0.000000 10.196529 1.481214 2.491961 2.812761 2.510670 4.300965 1.534583 3.869459 0.000000 10.279518 5.070216 3.929622 2.556426 2.876906 1.544695 4.372665 2.530522 5.082527 0.000000 6.883611 2.498503 1.562692 2.546976 3.647214 3.050713 4.164737 4.911085 3.811266 4.559040 0.000000 10.472032 5.265273 4.426814 2.906805 2.565267 2.531452 3.945872 1.544772 5.061316 1.543912 5.060740 0.000000 6.177223 3.063953 2.596615 3.088297 3.789960 3.676652 4.193106 4.877114 4.219418 4.982993 1.551651 5.054559 0.000000 8.969652 1.477054 2.469209 3.817751 4.305757 5.027817 3.792131 5.824213 2.442819 6.286186 3.110214 6.656597 3.901131 0.000000 4.658924 4.396617 3.942648 4.517723 5.278151 4.830372 5.684547 6.262581 5.653070 6.136848 2.547422 6.251567 1.518814 4.932928 0.000000 4.111296 4.846326 4.729571 5.580129 6.286065 6.073406 6.418871 7.395990 6.165139 7.439700 3.384526 7.547622 2.555334 5.033716 1.419901 0.000000 4.112281 5.559436 4.829762 5.133276 5.956323 5.039966 6.626633 6.704616 6.762659 6.208624 3.404429 6.369336 2.560452 6.178934 1.419411 2.433608 0.000000 2.798395 6.232277 6.054887 6.889012 7.639287 7.226676 7.822179 8.686357 7.571127 8.577321 4.622379 8.716057 3.861992 6.308941 2.472077 1.413126 2.825257 0.000000 2.799473 6.807903 6.134858 6.528964 7.367921 6.373761 7.995817 8.099866 8.070728 7.523128 4.637702 7.707413 3.865916 7.265496 2.472270 2.825599 1.413610 2.459490 0.000000 1.829390 7.068329 6.631944 7.269634 8.084325 7.330364 8.495022 8.970916 8.397478 8.589459 5.113261 8.761728 4.347890 7.296616 2.829536 2.425526 2.425532 1.407682 1.407560 0.000000 8.947585 2.151453 1.126137 2.145856 3.239306 2.791702 3.706713 4.564287 2.982992 4.102832 2.165736 4.915153 3.529635 2.597076 4.709651 5.432331 5.500774 6.675874 6.732860 7.221388 0.000000 8.128885 4.313467 2.967085 2.175465 3.161413 1.111879 4.514764 3.574879 4.936958 2.176562 2.853306 2.885730 3.200182 5.410947 4.115815 5.452587 4.098845 6.496871 5.398851 6.449756 3.346915 0.000000 9.218144 4.130712 2.702523 2.163622 3.330589 1.109988 4.587634 3.937090 4.637803 2.189408 3.148393 3.492774 4.156089 4.985377 5.195152 6.349444 5.394737 7.447504 6.643917 7.551001 2.459677 1.768952 0.000000 9.864722 2.790965 3.443865 3.097697 2.171716 4.489353 1.109285 3.043561 2.173906 4.990260 4.310050 4.344981 3.947414 4.087041 5.338679 5.985517 6.323324 7.361444 7.641948 8.069869 4.367966 4.848726 5.260022 0.000000 11.403816 3.430737 3.951494 3.337896 2.161949 4.622004 1.109383 2.682847 2.174607 4.758312 5.235716 4.198380 5.288793 4.607303 6.777161 7.509980 7.686196 8.911383 9.062412 9.583559 4.535834 5.319290 5.269181 1.780061 0.000000 11.802686 4.873375 4.545277 3.190315 2.155232 3.634269 2.891386 1.112183 4.072897 2.935524 5.695324 2.188042 5.833207 6.206391 7.264132 8.357633 7.750108 9.677753 9.153015 10.007287 4.960668 4.398690 4.389893 3.557302 2.590914 0.000000 10.827057 4.822865 4.615180 3.316205 2.156652 3.900710 2.748795 1.110193 4.233696 3.486087 5.428463 2.191685 5.090542 6.280510 6.413433 7.492255 6.871730 8.762069 8.232411 9.064902 5.369358 4.272828 4.910193 2.831325 2.744352 1.767145 0.000000 10.572581 2.103657 3.424479 3.882961 3.472156 5.388196 2.183567 4.727577 1.106593 6.157630 4.573044 6.024042 4.831669 2.592833 6.167697 6.470664 7.387758 7.853784 8.633332 8.812080 3.901738 5.969511 5.725777 2.462379 2.557563 4.875818 4.913322 0.000000 10.964299 2.164652 2.799005 3.029055 2.829796 4.341515 2.176565 4.054225 1.121313 4.998238 4.297995 5.187378 4.994382 2.792414 6.433524 6.998203 7.468536 8.387930 8.788805 9.169841 2.880953 5.163854 4.487996 3.090853 2.453559 4.004930 4.618132 1.794521 0.000000 10.337594 6.011392 4.754890 3.501823 3.945354 2.186358 5.454834 3.500341 6.143177 1.106760 5.142415 2.195452 5.551555 7.171485 6.517807 7.876163 6.353618 8.898326 7.569145 8.740503 4.850475 2.436397 2.577341 6.015137 5.852782 3.892515 4.349092 7.226340 6.051980 0.000000 11.196395 5.233298 4.197326 2.906687 3.093740 2.182782 4.442509 2.748113 5.035545 1.108532 5.102724 2.176494 5.720430 6.359273 6.963650 8.199168 7.149707 9.387760 8.477016 9.486277 4.159428 3.083787 2.461566 5.245615 4.641102 2.725038 3.812611 6.100014 4.717617 1.782407 0.000000 6.799792 3.448425 2.192794 2.790639 4.060295 2.694323 4.881461 5.124519 4.648661 4.211639 1.106609 4.947983 2.193902 4.029586 2.837078 3.853474 3.235651 4.895040 4.420454 5.104706 2.445318 2.305621 2.600133 5.121978 5.900153 5.909363 5.750219 5.513836 4.975457 4.585605 4.819250 0.000000 6.617997 2.722426 2.193655 3.498503 4.559682 4.046676 4.842584 5.913949 4.180380 5.576637 1.106369 6.142535 2.179513 2.772651 2.724029 3.108992 3.718524 4.264462 4.732517 4.932825 2.487514 3.885548 3.950020 4.963282 5.906403 6.638374 6.419753 4.771054 4.639871 6.142646 6.035539 1.765689 0.000000 11.398392 6.294610 5.494912 3.965724 3.501248 3.501825 4.761762 2.188602 5.953461 2.197129 6.160346 1.106609 6.133820 7.684082 7.289640 8.602113 7.321001 9.741751 8.619340 9.725818 5.919154 3.849757 4.353626 5.161801 4.806927 2.430527 2.612889 6.878067 5.999303 2.513427 2.551339 6.002302 7.241136 0.000000 9.659065 5.420398 4.562021 3.161028 2.958117 2.746173 4.285169 2.183308 5.426293 2.174658 4.872510 1.108711 4.587276 6.831141 5.623451 6.956948 5.605149 8.043925 6.895545 7.993801 5.203855 2.659329 3.799382 4.433927 4.706336 3.085114 2.438834 6.348642 5.744451 2.545997 3.088709 4.734395 5.978216 1.780893 0.000000 6.662197 2.621127 2.735278 3.332841 3.725981 4.289547 3.717807 4.911607 3.679772 5.514069 2.154648 5.402911 1.105711 3.451712 2.175490 2.717485 3.426695 4.111201 4.616248 4.862266 3.765032 4.015939 4.821451 3.291048 4.801284 5.810314 4.985090 4.089222 4.612193 6.226725 6.150998 3.078935 2.544777 6.469291 5.011595 0.000000 6.657395 3.508968 2.864620 2.762043 3.308263 3.167234 3.976399 4.123789 4.382949 4.260536 2.179746 4.148879 1.106819 4.618447 2.168286 3.417140 2.716077 4.607378 4.109299 4.856681 3.842601 2.586276 3.884993 3.722921 5.002291 5.160187 4.280956 5.102009 5.127175 4.792244 5.109379 2.508840 3.087369 5.191320 3.563013 1.778715 0.000000 9.740395 2.174068 2.808155 4.087382 4.646388 5.160598 4.238326 6.117882 2.791714 6.353955 3.659424 6.910033 4.726769 1.120076 5.771932 5.941503 6.920530 7.170418 8.009337 8.094596 2.475419 5.695756 4.916929 4.765360 4.910107 6.345814 6.716216 3.025565 2.677418 7.219178 6.256848 4.380750 3.316814 7.889512 7.228693 4.430918 5.374617 0.000000 9.421575 2.118355 3.418885 4.629755 4.865843 5.957884 4.025704 6.348176 2.650034 7.137556 4.031233 7.345226 4.545207 1.104711 5.518612 5.428218 6.854084 6.676203 7.891639 7.790716 3.656468 6.340711 6.007243 4.163704 4.719877 6.682624 6.665545 2.313798 3.112836 8.076544 7.189714 5.025395 3.667434 8.344492 7.513003 3.866083 5.269870 1.800106 0.000000 8.052363 2.135492 2.717722 4.214350 4.916161 5.238273 4.594047 6.432249 3.405361 6.639763 2.770735 7.089622 3.580784 1.103211 4.325096 4.255953 5.569246 5.435779 6.526455 6.445710 2.836384 5.426821 5.127854 4.761146 5.513555 6.939427 6.883443 3.594444 3.816541 7.419480 6.837915 3.655862 2.084000 8.161805 7.131436 3.261623 4.482679 1.796017 1.781931 0.000000 4.967841 4.358593 4.565364 5.575291 6.178833 6.313275 6.063140 7.407335 5.645580 7.700731 3.454186 7.773727 2.757971 4.367228 2.178953 1.096807 3.430262 2.169480 3.922356 3.417692 5.272026 5.861838 6.578200 5.605350 7.127810 8.298519 7.482965 5.794056 6.513319 8.265532 8.359850 4.173787 3.016699 8.848776 7.288135 2.512280 3.741706 5.340388 4.593942 3.604125 0.000000 4.968411 5.678648 4.749565 4.749270 5.567440 4.401832 6.451441 6.123889 6.758063 5.416536 3.489335 5.585490 2.768026 6.479762 2.179459 3.430982 1.096914 3.922126 2.168970 3.417188 5.397368 3.361602 4.824123 6.234185 7.457318 7.171786 6.334382 7.501048 7.387687 5.447710 6.415834 3.099360 4.064949 6.475569 4.779459 3.754772 2.518323 7.140558 7.235834 6.000941 4.341728 0.000000 2.924846 6.805007 6.797802 7.746471 8.461408 8.183976 8.500840 9.572365 8.137490 9.565458 5.432439 9.696799 4.741674 6.696542 3.464960 2.187520 3.919178 1.093960 3.447270 2.176573 7.383165 7.509453 8.369806 8.003921 9.575372 10.538201 9.621352 8.297501 8.968403 9.927932 10.336839 5.791366 4.923431 10.735184 9.051064 4.820637 5.560048 7.563841 6.932336 5.777456 2.509471 5.016014 0.000000 2.927170 7.717834 6.922836 7.174012 8.024750 6.817275 8.781495 8.615891 8.945438 7.842382 5.454954 8.047158 4.747175 8.232731 3.465171 3.919670 2.188100 3.447582 1.094104 2.176822 7.473372 5.771358 7.073667 8.455700 9.822500 9.674277 8.755996 9.568310 9.622387 7.738462 8.837123 5.071675 5.627949 8.878604 7.183936 5.570110 4.821092 8.927545 8.907016 7.511535 5.016395 2.508538 4.345551 0.000000 0.5618404 0.1283519 0.1122226 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= 244 244 244 244 244 MxSgAt= 44 MxSgA2= 44. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F 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= 14878 NPrTT= 73644 LenC2= 12954 LenP2D= 40974. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 256 RedAO= T EigKep= 8.66D-04 NBF= 256 NBsUse= 256 1.00D-06 EigRej= -1.00D+00 NBFU= 256 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= 244 244 244 244 244 MxSgAt= 44 MxSgA2= 44. 1 Closed 1 0 1 -1213.53028757801 -1213.64612525837 -0.115837680356 -1213.92935012575 -0.283224867389 -1213.93199645376 -0.002646328008 -1213.95903181126 -0.027035357499 -1213.95949731849 -0.000465507229 -1213.95954556386 -0.000048245370 -1213.95955941977 -0.000013855912 -1213.95965743287 -0.000098013102 -1213.95965732864 0.000000104230 -1213.95965787357 -0.000000544926 -1213.95965806676 -0.000000193187 -1213.95965810256 -0.000000035806 -1213.95965810340 -0.000000000833 -1213.95965810350 -0.000000000106 -1213.95965810352 -0.000000000017 -1213.95965810 16 1.209815556532e+03 -6.139036158004e+03 2.067694684030e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=549795342. IVT= 218318 IEndB= 218318 NGot= 939524096 MDV= 398215923 LenX= 398215923 LenY= 398149946 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= 32896 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.38213176e+00 -1.97753899e-01 -2.16431233e-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 17 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 0.047244767 0.008309824 -0.002305659 -0.001884883 -0.001462964 0.004356058 0.001963739 0.005711178 0.006331901 0.000291852 -0.005893696 -0.005361977 -0.005143161 -0.000580492 0.005411586 0.000956192 -0.002846092 -0.000414325 -0.000098137 -0.001140159 -0.002889875 0.001501032 0.002098009 -0.002429827 0.001375925 0.004992372 0.012914622 -0.000141068 0.000160919 -0.001458928 -0.004489140 0.001088477 -0.003251842 -0.000997104 0.003200702 0.002401549 0.012614820 0.001519279 0.009766134 0.008830809 -0.001643183 0.005090067 -0.033655151 -0.004774843 0.004464553 0.011323414 -0.007021159 0.000042782 0.008449644 0.009621640 -0.002892880 0.008560530 -0.013331822 0.001589773 0.003402413 0.015332943 -0.003404919 -0.031083816 -0.005428207 0.001546939 -0.003569887 -0.002717366 -0.015411750 0.009477249 0.003152867 -0.001020947 0.003657893 -0.002889231 -0.007966374 0.002969581 -0.003193337 0.006999531 -0.007843098 0.001447892 0.003707871 -0.009341344 -0.001170856 0.000974654 -0.001718303 -0.002483420 0.008544977 0.002634718 -0.007311582 0.000878864 -0.010574075 0.000617097 -0.009563776 0.002085555 0.005867619 -0.003880378 -0.006335815 -0.001905655 -0.002626392 -0.000367140 0.005860923 -0.002758634 0.002175375 -0.006731882 -0.000347057 -0.004068525 0.005817414 0.002277824 0.006403219 0.001701372 0.002718260 -0.005947323 -0.005975064 -0.001118776 -0.007023936 0.004869241 -0.001422704 -0.007251206 -0.003023219 -0.012534882 -0.002932263 -0.002861575 0.004797713 0.006261368 0.002045797 -0.003206953 -0.003347872 -0.005066891 0.001690231 -0.004958706 0.004102563 -0.000070248 0.005942209 -0.002673833 0.000574443 0.004649649 0.004608400 -0.000741229 0.047244767 0.007861609 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1213.97646385449 -1213.97648802224 -0.000024167755 -1213.97648799597 0.000000026274 -1213.97648812077 -0.000000124804 -1213.97648813118 -0.000000010408 -1213.97648813371 -0.000000002534 -1213.97648813382 -0.000000000100 -1213.97648813378 0.000000000035 -1213.97648813 8 1.208582202160e+03 -6.081760852316e+03 2.039757184336e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=549795342. IVT= 218318 IEndB= 218318 NGot= 939524096 MDV= 398215923 LenX= 398215923 LenY= 398149946 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= 32896 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 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 -100.694842 -13.986614 -9.960155 -9.928375 -9.915744 -9.915695 -9.915200 -9.914987 -9.910164 -9.910117 -9.909593 -9.895943 -9.894980 -9.894471 -9.893519 -9.892975 -9.891554 -9.890847 -9.890645 -9.889470 -9.173873 -6.999542 -6.985931 -6.985660 -0.840511 -0.802172 -0.758990 -0.756730 -0.717445 -0.700545 -0.683729 -0.682958 -0.658493 -0.638166 -0.615455 -0.581333 -0.562237 -0.557056 -0.547225 -0.531145 -0.516453 -0.494849 -0.454012 -0.440606 -0.433072 -0.426832 -0.418118 -0.417949 -0.408233 -0.395084 -0.388710 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15.954832 15.954874 15.954623 15.955050 15.956821 15.957107 15.956815 15.955982 15.958364 15.958059 15.956258 21.398061 20.479175 20.497468 20.497428 1.683148 1.869864 1.931791 1.638146 1.523998 1.461060 1.671489 1.611853 1.515755 1.663376 1.553762 1.527521 1.410305 1.444918 1.440496 1.508643 1.350028 1.339771 1.276356 1.130853 1.082792 1.171235 1.208697 1.236035 1.257146 1.141266 1.077042 1.180396 1.231662 1.223123 1.132171 1.119397 1.256661 1.253094 1.314161 1.228466 1.315726 1.248872 1.242491 1.342686 1.289215 1.241025 1.388447 1.420104 1.169836 1.130868 1.772981 1.410742 2.371166 1.495707 1.138627 1.597780 1.234487 1.660719 1.375644 1.558341 2.620891 1.432733 1.104687 1.118370 1.167897 1.462633 1.244572 1.098387 1.284066 1.152719 1.239467 1.159993 1.162236 1.097109 1.163961 1.189254 1.188799 1.291301 1.364399 1.259449 1.184033 1.081135 1.259790 1.221220 1.153925 1.287162 1.190590 1.288588 1.312306 1.246906 1.309128 1.363965 1.373288 1.225264 1.334835 1.364206 1.252330 1.310078 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2.941482 2.952551 3.905724 16.519842 16.516219 16.581040 34.855862 57.407536 57.411960 57.409728 57.406939 57.408270 57.402291 57.403937 57.406780 57.407572 57.402245 57.387059 57.378388 57.395422 57.387159 57.386492 57.390903 57.383251 57.405895 80.071985 561.911477 1.208582202160D+03 PT5043.600S 2017-05-14T19:55:40.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 Cl 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 -0.016280 -0.105441 -0.146656 0.199360 0.203843 -0.538069 -0.523417 -0.518869 -0.413503 -0.435459 -0.502075 -0.423276 -0.566476 -0.657996 0.544019 -0.423843 -0.417649 -0.205529 -0.207603 -0.179351 0.206876 0.210497 0.225555 0.231365 0.204403 0.214663 0.221661 0.217563 0.191529 0.209206 0.206352 0.234690 0.230920 0.210875 0.206197 0.242516 0.223746 0.195275 0.230871 0.230429 0.249606 0.242186 0.248769 0.248520 0.00000 -9.91570 -9.91520 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22.65480 22.68063 22.68748 22.69222 22.69478 22.70137 22.70795 22.77800 22.80663 31.56520 217.70939 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 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N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 C 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 H 1S 2S 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 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 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 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 H 1S|2S|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 0.74383 1.22403 0.97449 1.01055 1.08610 0.92848 1.78217 1.80302 1.80244 0.22894 0.22738 0.22796 0.66099 0.92578 0.91258 0.57648 0.97154 0.98502 1.15938 0.83088 0.82635 0.77566 1.02227 0.89276 1.09704 0.18757 0.06707 0.26750 1.17438 0.81396 0.72394 0.65859 0.88038 0.82427 0.87927 0.05679 0.01215 0.11078 1.17437 0.81386 0.73947 0.46610 0.84082 0.86612 0.86969 0.09501 -0.08068 -0.00663 1.17439 0.81389 0.74373 0.44207 0.83116 0.87694 0.86109 0.08779 -0.05980 0.01962 1.17426 0.81416 0.72053 0.66123 0.89471 0.87602 0.90343 0.16153 0.10230 0.22398 1.17424 0.81413 0.72263 0.65906 0.91967 0.86716 0.89695 0.20913 0.07249 0.18103 1.17427 0.81418 0.72271 0.65080 0.90067 0.86456 0.90664 0.19831 0.08045 0.20738 1.17435 0.81420 0.73188 0.62611 0.81164 0.91583 0.89790 0.10409 0.16287 0.16168 1.17429 0.81424 0.72151 0.63758 0.88988 0.89462 0.87074 0.15382 0.17494 0.09388 1.17433 0.81406 0.72595 0.65356 0.85525 0.91884 0.87130 0.08379 0.22968 0.13999 1.17430 0.81426 0.72266 0.62795 0.91401 0.87844 0.86282 0.20165 0.14136 0.07273 1.17423 0.81412 0.71853 0.71224 0.85824 0.94124 0.88348 0.06928 0.26115 0.14069 1.17429 0.81428 0.73417 0.69244 0.93533 0.83676 0.90572 0.20961 0.13443 0.20270 1.17443 0.81395 0.75702 0.40163 0.91296 0.90376 0.75449 -0.17655 -0.25434 0.17820 1.17440 0.81403 0.75228 0.55491 0.91128 0.92770 0.77081 0.05891 0.18995 0.25110 1.17440 0.81403 0.75218 0.55362 0.91497 0.92519 0.76973 0.10144 0.14974 0.25134 1.17438 0.81409 0.75311 0.51923 0.92647 0.91384 0.77589 0.05488 0.05764 0.22636 1.17438 0.81409 0.75310 0.51895 0.91478 0.92418 0.77710 0.00330 0.10469 0.23226 1.17451 0.81400 0.75026 0.64704 0.74316 0.94897 0.83781 -0.04679 -0.00623 0.24257 0.51071 0.29958 0.51258 0.28069 0.51325 0.26725 0.51011 0.26299 0.51176 0.28608 0.51118 0.27807 0.51246 0.26952 0.51684 0.27281 0.51110 0.30290 0.51509 0.28148 0.51337 0.28562 0.51621 0.25767 0.51632 0.26394 0.51521 0.27877 0.51362 0.28584 0.50775 0.25323 0.51285 0.27009 0.50875 0.29962 0.51358 0.26077 0.51546 0.25992 0.51510 0.24414 0.51550 0.24948 0.51214 0.23726 0.51211 0.23737 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 Cl 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 -0.071760 -0.126489 -0.134499 0.221872 0.209116 -0.532141 -0.516495 -0.519962 -0.400543 -0.425496 -0.466765 -0.410180 -0.573196 -0.639718 0.534455 -0.405373 -0.406645 -0.215892 -0.216833 -0.105309 0.189704 0.206722 0.219503 0.226896 0.202164 0.210753 0.218020 0.210350 0.186000 0.203435 0.201014 0.226116 0.219737 0.206027 0.200539 0.239017 0.217055 0.191627 0.225654 0.224628 0.240760 0.235020 0.250592 0.250520 0.00000 -1.57105040e+00 -1.53011136e-01 -1.74320575e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -3.9932 -0.3889 -0.4431 4.0365 -145.5684 -117.7698 -129.3834 -1.7255 -1.3402 -1.0085 -14.6612 13.1374 1.5238 -1.7255 -1.3402 -1.0085 -277.4679 -7.1403 2.0852 -24.5036 -13.4119 9.2529 -51.7553 -1.2840 0.7518 -5.7900 -10644.1374 -2118.4521 -642.8650 -44.8284 -42.3546 74.1319 -12.6965 -12.4963 5.8471 -1876.2128 -1769.1803 -479.6286 -31.2730 -4.2157 16.8428 0 -1213.9764881 6.704E-9 1.16E-5 -10.9002393,9.7673361,1.1329032,-1.282858,-0.9964106,-0.749817 C01 [X(C18H24Cl1N1)] -1.5710504 -0.1530111 -0.1743206 @ 0.000011740 0.000001738 -0.000000006 0.000003344 -0.000003229 -0.000021634 0.000008445 -0.000035532 0.000002454 -0.000000928 0.000012777 -0.000003483 -0.000000213 -0.000001256 -0.000005811 0.000007092 0.000009408 -0.000007368 -0.000009842 -0.000004128 0.000018325 -0.000004963 -0.000004045 0.000021207 0.000007477 -0.000005125 -0.000017302 0.000002013 -0.000003026 0.000001583 -0.000009007 -0.000011294 0.000001107 -0.000007089 0.000001290 0.000004058 -0.000035914 -0.000008710 -0.000007100 -0.000013735 0.000030124 0.000005500 0.000058199 0.000028431 -0.000012024 -0.000028741 -0.000015095 -0.000009520 -0.000038566 -0.000000049 0.000017219 0.000017131 0.000004613 -0.000002549 0.000031738 -0.000007875 0.000002032 -0.000032910 0.000005383 0.000001651 -0.000003633 0.000005302 0.000007748 -0.000004569 -0.000000062 0.000006285 -0.000004273 0.000002244 0.000010738 0.000002184 -0.000002714 -0.000006762 0.000005487 -0.000002797 -0.000006685 0.000005198 -0.000001845 -0.000006310 -0.000000113 0.000000276 -0.000007193 -0.000006345 0.000004692 -0.000000803 0.000006342 0.000000008 0.000003966 -0.000001231 -0.000003361 0.000003477 -0.000000775 0.000004131 0.000001834 0.000002954 0.000000455 0.000002272 0.000005337 0.000006881 -0.000003541 0.000003465 -0.000003581 0.000004904 -0.000000505 -0.000001791 0.000001652 0.000001980 0.000008626 0.000010783 0.000005721 -0.000001440 -0.000002703 0.000007232 -0.000000016 0.000000195 0.000005735 -0.000001203 -0.000006814 0.000004520 -0.000006819 -0.000001870 0.000003893 0.000002266 -0.000002858 0.000003963 -0.000005770 0.000001823 -0.000003314 0.000000944 -0.000001160 -0.000004522 0.000001177 0.000002685 265.65229999999985 AuxInfo=1/0/N:14,12,10,8,6,16,17,13,18,19,11,7,9,15,5,20,4,3,1,2/E:(6,7)(9,10)/CRV:6.3,7.3,9.3,10.3,14.3,15.3,16.3,17.3/rA:44ClNCC3C3CCCCCCCCCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s3;s4;s4;s5;s5;s2s7;s6;s3;s8s10;s11;s2;s13;s15;s15;s16;s17;s1s18s19;s3;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s14;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2034 CBGUSER 000045552 EM64L-G09RevD.01 14-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 126 C1[X(C18H24ClN)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 265.65229999999985 0 1 AuxInfo=1/0/N:14,12,10,8,6,16,17,13,18,19,11,7,9,15,5,20,4,3,1,2/E:(6,7)(9,10)/CRV:6.3,7.3,9.3,10.3,14.3,15.3,16.3,17.3/rA:44ClNCC3C3CCCCCCCCCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s3;s4;s4;s5;s5;s2s7;s6;s3;s8s10;s11;s2;s13;s15;s15;s16;s17;s1s18s19;s3;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s14;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-4650.inp" -scrdir="/scratch/" chk=000045552-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 000045552 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 35 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 34.9688527 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 3 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000076 0.000015 0.117609 0.026055 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.672931e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1619.4450688661 256 588 256 78 78 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 265.65229999999985 AuxInfo=1/0/N:14,12,10,8,6,16,17,13,18,19,11,7,9,15,5,20,4,3,1,2/E:(6,7)(9,10)/CRV:6.3,7.3,9.3,10.3,14.3,15.3,16.3,17.3/rA:44ClNCC3C3CCCCCCCCCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s3;s4;s4;s5;s5;s2s7;s6;s3;s8s10;s11;s2;s13;s15;s15;s16;s17;s1s18s19;s3;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s14;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 8.848094 0.000000 8.420162 1.492899 0.000000 9.074689 2.530872 1.532028 0.000000 9.905778 2.879579 2.545665 1.363982 0.000000 9.051358 3.909453 2.582649 1.526421 2.527183 0.000000 10.317415 2.473935 2.971331 2.504761 1.518532 3.927308 0.000000 10.755294 4.398930 3.966481 2.539465 1.523156 3.001326 2.583812 0.000000 10.196528 1.481214 2.491960 2.812761 2.510670 4.300965 1.534583 3.869459 0.000000 10.279517 5.070216 3.929623 2.556426 2.876906 1.544695 4.372665 2.530522 5.082527 0.000000 6.883611 2.498502 1.562692 2.546975 3.647214 3.050713 4.164737 4.911085 3.811265 4.559040 0.000000 10.472032 5.265273 4.426815 2.906805 2.565267 2.531452 3.945873 1.544772 5.061316 1.543911 5.060740 0.000000 6.177222 3.063953 2.596615 3.088297 3.789960 3.676652 4.193106 4.877114 4.219418 4.982992 1.551651 5.054559 0.000000 8.969652 1.477054 2.469209 3.817751 4.305758 5.027817 3.792131 5.824213 2.442819 6.286186 3.110214 6.656597 3.901131 0.000000 4.658924 4.396616 3.942648 4.517722 5.278151 4.830372 5.684547 6.262581 5.653069 6.136847 2.547421 6.251567 1.518813 4.932928 0.000000 4.111296 4.846326 4.729571 5.580129 6.286066 6.073406 6.418871 7.395990 6.165139 7.439700 3.384526 7.547622 2.555334 5.033716 1.419901 0.000000 4.112280 5.559436 4.829762 5.133276 5.956324 5.039966 6.626633 6.704617 6.762658 6.208624 3.404429 6.369336 2.560452 6.178935 1.419411 2.433608 0.000000 2.798394 6.232277 6.054886 6.889011 7.639287 7.226675 7.822178 8.686357 7.571126 8.577320 4.622378 8.716057 3.861992 6.308941 2.472077 1.413126 2.825256 0.000000 2.799472 6.807903 6.134858 6.528964 7.367921 6.373762 7.995817 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4.087042 5.338678 5.985517 6.323325 7.361444 7.641948 8.069869 4.367966 4.848725 5.260022 0.000000 11.403816 3.430736 3.951494 3.337897 2.161949 4.622004 1.109383 2.682847 2.174607 4.758312 5.235716 4.198380 5.288793 4.607303 6.777160 7.509980 7.686196 8.911383 9.062412 9.583560 4.535834 5.319290 5.269180 1.780060 0.000000 11.802686 4.873375 4.545277 3.190316 2.155233 3.634269 2.891386 1.112183 4.072898 2.935525 5.695324 2.188042 5.833208 6.206391 7.264133 8.357633 7.750109 9.677753 9.153016 10.007288 4.960668 4.398690 4.389893 3.557302 2.590914 0.000000 10.827057 4.822865 4.615180 3.316206 2.156653 3.900710 2.748795 1.110194 4.233695 3.486088 5.428462 2.191685 5.090542 6.280510 6.413433 7.492255 6.871730 8.762069 8.232412 9.064902 5.369358 4.272828 4.910193 2.831324 2.744352 1.767145 0.000000 10.572581 2.103658 3.424479 3.882962 3.472156 5.388196 2.183567 4.727577 1.106593 6.157630 4.573044 6.024043 4.831670 2.592834 6.167697 6.470664 7.387758 7.853784 8.633332 8.812080 3.901738 5.969511 5.725777 2.462380 2.557563 4.875818 4.913322 0.000000 10.964298 2.164652 2.799005 3.029055 2.829796 4.341515 2.176564 4.054225 1.121313 4.998238 4.297994 5.187378 4.994382 2.792413 6.433523 6.998203 7.468535 8.387930 8.788805 9.169841 2.880953 5.163853 4.487995 3.090852 2.453559 4.004931 4.618131 1.794521 0.000000 10.337593 6.011392 4.754890 3.501823 3.945354 2.186357 5.454833 3.500340 6.143177 1.106760 5.142415 2.195452 5.551555 7.171485 6.517807 7.876163 6.353619 8.898325 7.569145 8.740503 4.850475 2.436397 2.577341 6.015137 5.852782 3.892515 4.349093 7.226340 6.051980 0.000000 11.196394 5.233297 4.197326 2.906686 3.093739 2.182781 4.442508 2.748112 5.035544 1.108532 5.102723 2.176493 5.720429 6.359273 6.963649 8.199167 7.149707 9.387759 8.477016 9.486277 4.159427 3.083786 2.461565 5.245614 4.641102 2.725038 3.812611 6.100014 4.717616 1.782407 0.000000 6.799791 3.448425 2.192794 2.790639 4.060295 2.694323 4.881461 5.124519 4.648661 4.211639 1.106610 4.947983 2.193902 4.029586 2.837078 3.853474 3.235652 4.895040 4.420454 5.104707 2.445318 2.305622 2.600134 5.121978 5.900153 5.909363 5.750219 5.513836 4.975457 4.585605 4.819249 0.000000 6.617997 2.722426 2.193655 3.498502 4.559682 4.046676 4.842584 5.913949 4.180380 5.576637 1.106369 6.142535 2.179514 2.772651 2.724029 3.108992 3.718524 4.264462 4.732517 4.932826 2.487513 3.885548 3.950020 4.963282 5.906403 6.638374 6.419753 4.771055 4.639870 6.142646 6.035538 1.765689 0.000000 11.398392 6.294610 5.494913 3.965724 3.501248 3.501825 4.761762 2.188602 5.953461 2.197130 6.160346 1.106609 6.133821 7.684083 7.289640 8.602113 7.321002 9.741751 8.619341 9.725818 5.919154 3.849757 4.353626 5.161800 4.806927 2.430527 2.612890 6.878067 5.999303 2.513427 2.551339 6.002303 7.241136 0.000000 9.659065 5.420398 4.562021 3.161029 2.958117 2.746173 4.285169 2.183308 5.426293 2.174658 4.872510 1.108711 4.587277 6.831141 5.623452 6.956948 5.605150 8.043925 6.895546 7.993802 5.203855 2.659330 3.799382 4.433926 4.706336 3.085114 2.438834 6.348642 5.744451 2.545997 3.088709 4.734395 5.978216 1.780893 0.000000 6.662197 2.621127 2.735277 3.332841 3.725981 4.289547 3.717807 4.911608 3.679772 5.514069 2.154648 5.402912 1.105710 3.451712 2.175489 2.717485 3.426694 4.111201 4.616248 4.862266 3.765032 4.015939 4.821451 3.291049 4.801284 5.810314 4.985089 4.089223 4.612193 6.226725 6.150998 3.078935 2.544776 6.469292 5.011596 0.000000 6.657395 3.508969 2.864620 2.762043 3.308263 3.167234 3.976399 4.123789 4.382949 4.260535 2.179746 4.148879 1.106819 4.618448 2.168286 3.417140 2.716077 4.607378 4.109299 4.856681 3.842601 2.586276 3.884993 3.722922 5.002291 5.160187 4.280956 5.102009 5.127175 4.792243 5.109378 2.508840 3.087369 5.191321 3.563014 1.778715 0.000000 9.740395 2.174068 2.808155 4.087381 4.646388 5.160598 4.238326 6.117882 2.791715 6.353955 3.659424 6.910033 4.726769 1.120076 5.771931 5.941503 6.920530 7.170418 8.009337 8.094596 2.475418 5.695756 4.916928 4.765360 4.910107 6.345815 6.716216 3.025565 2.677418 7.219178 6.256847 4.380749 3.316813 7.889512 7.228693 4.430918 5.374617 0.000000 9.421575 2.118355 3.418884 4.629754 4.865842 5.957884 4.025703 6.348176 2.650034 7.137555 4.031232 7.345226 4.545207 1.104711 5.518611 5.428218 6.854084 6.676203 7.891638 7.790716 3.656468 6.340710 6.007242 4.163704 4.719877 6.682624 6.665545 2.313798 3.112835 8.076544 7.189713 5.025395 3.667434 8.344492 7.513003 3.866083 5.269870 1.800106 0.000000 8.052362 2.135492 2.717721 4.214350 4.916161 5.238273 4.594046 6.432249 3.405361 6.639763 2.770735 7.089622 3.580784 1.103211 4.325096 4.255954 5.569246 5.435779 6.526455 6.445710 2.836384 5.426820 5.127853 4.761146 5.513555 6.939427 6.883442 3.594444 3.816541 7.419479 6.837914 3.655861 2.084000 8.161805 7.131436 3.261623 4.482679 1.796017 1.781930 0.000000 4.967840 4.358594 4.565364 5.575291 6.178834 6.313275 6.063141 7.407335 5.645580 7.700731 3.454187 7.773728 2.757971 4.367229 2.178952 1.096807 3.430262 2.169480 3.922355 3.417692 5.272027 5.861838 6.578200 5.605351 7.127810 8.298520 7.482965 5.794057 6.513319 8.265532 8.359850 4.173787 3.016700 8.848776 7.288136 2.512280 3.741707 5.340388 4.593943 3.604125 0.000000 4.968410 5.678649 4.749565 4.749270 5.567440 4.401832 6.451442 6.123889 6.758063 5.416536 3.489335 5.585490 2.768026 6.479763 2.179460 3.430982 1.096915 3.922125 2.168970 3.417188 5.397368 3.361603 4.824124 6.234185 7.457318 7.171786 6.334382 7.501048 7.387687 5.447710 6.415834 3.099360 4.064949 6.475569 4.779460 3.754772 2.518323 7.140558 7.235834 6.000942 4.341728 0.000000 2.924845 6.805007 6.797802 7.746471 8.461409 8.183976 8.500841 9.572365 8.137490 9.565458 5.432440 9.696799 4.741674 6.696543 3.464960 2.187520 3.919177 1.093961 3.447269 2.176573 7.383164 7.509453 8.369807 8.003921 9.575372 10.538201 9.621352 8.297501 8.968403 9.927932 10.336838 5.791366 4.923431 10.735184 9.051064 4.820637 5.560049 7.563841 6.932336 5.777456 2.509471 5.016014 0.000000 2.927169 7.717834 6.922836 7.174012 8.024750 6.817275 8.781495 8.615891 8.945438 7.842382 5.454954 8.047158 4.747175 8.232732 3.465172 3.919669 2.188100 3.447581 1.094104 2.176821 7.473372 5.771359 7.073668 8.455700 9.822500 9.674277 8.755996 9.568310 9.622386 7.738462 8.837123 5.071675 5.627949 8.878605 7.183936 5.570110 4.821092 8.927544 8.907016 7.511535 5.016394 2.508538 4.345551 0.000000 C18H24ClN 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 0 265.65229999999985 AuxInfo=1/0/N:14,12,10,8,6,16,17,13,18,19,11,7,9,15,5,20,4,3,1,2/E:(6,7)(9,10)/CRV:6.3,7.3,9.3,10.3,14.3,15.3,16.3,17.3/rA:44ClNCC3C3CCCCCCCCCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s3;s4;s4;s5;s5;s2s7;s6;s3;s8s10;s11;s2;s13;s15;s15;s16;s17;s1s18s19;s3;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s14;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5618404 0.1283519 0.1122226 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= 14878 NPrTT= 73644 LenC2= 12954 LenP2D= 40974. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 256 RedAO= T EigKep= 8.66D-04 NBF= 256 NBsUse= 256 1.00D-06 EigRej= -1.00D+00 NBFU= 256 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= 244 244 244 244 244 MxSgAt= 44 MxSgA2= 44. 1 Closed 1 0 1 -1213.59039138075 -1213.69179078267 -0.101399401920 -1213.95096843944 -0.259177656769 -1213.94298867734 0.007979762094 -1213.97432040566 -0.031331728321 -1213.97618182429 -0.001861418633 -1213.97623593815 -0.000054113855 -1213.97625096592 -0.000015027766 -1213.97649105574 -0.000240089822 -1213.97649024819 0.000000807550 -1213.97649187701 -0.000001628819 -1213.97649202580 -0.000000148792 -1213.97649206763 -0.000000041831 -1213.97649206886 -0.000000001232 -1213.97649206901 -0.000000000153 -1213.97649206903 -0.000000000017 -1213.97649207 16 1.208582144282e+03 -6.081760929958e+03 2.039757224741e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=549795770. IVT= 218746 IEndB= 218746 NGot= 939524096 MDV= 398215495 LenX= 398215495 LenY= 398149518 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= 32896 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 44. Will process 45 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523396 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=549589894. 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= 32896 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 135 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 132 vectors produced by pass 0 Test12= 1.39D-14 1.00D-09 XBig12= 3.74D+02 9.50D+00. AX will form 132 AO Fock derivatives at one time. 132 vectors produced by pass 1 Test12= 1.39D-14 1.00D-09 XBig12= 7.82D+01 2.69D+00. 132 vectors produced by pass 2 Test12= 1.39D-14 1.00D-09 XBig12= 5.89D-01 1.18D-01. 132 vectors produced by pass 3 Test12= 1.39D-14 1.00D-09 XBig12= 5.39D-04 3.08D-03. 66 vectors produced by pass 4 Test12= 1.39D-14 1.00D-09 XBig12= 6.72D-08 2.56D-05. 4 vectors produced by pass 5 Test12= 1.39D-14 1.00D-09 XBig12= 8.97D-12 2.65D-07. 1 vectors produced by pass 6 Test12= 1.39D-14 1.00D-09 XBig12= 3.05D-15 5.58D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 599 with 135 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 206.13 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 269.602 -1.321 201.980 16.383 -7.483 146.795 425.682 -6.857 348.192 39.130 -24.144 267.794 (Enter /mnt/data/applications/G09/g09/l716.exe) PT4445.300S 2017-05-14T20:14:23.000+02:00 -100.69484 -13.98661 -9.96016 -9.92838 -9.91574 -9.91569 -9.91520 -9.91499 -9.91016 -9.91012 -9.90959 -9.89594 -9.89498 -9.89447 -9.89352 -9.89298 -9.89155 -9.89085 -9.89065 -9.88947 -9.17387 -6.99954 -6.98593 -6.98566 -0.84051 -0.80217 -0.75899 -0.75673 -0.71745 -0.70055 -0.68373 -0.68296 -0.65849 -0.63817 -0.61546 -0.58133 -0.56224 -0.55706 -0.54723 -0.53115 -0.51645 -0.49485 -0.45401 -0.44061 -0.43307 -0.42683 -0.41812 -0.41795 -0.40823 -0.39508 -0.38871 -0.38205 -0.37962 -0.37230 -0.36756 -0.36266 -0.35269 -0.34827 -0.34705 -0.33867 -0.32857 -0.32533 -0.32254 -0.31121 -0.31104 -0.30631 -0.30000 -0.29079 -0.28748 -0.28166 -0.27413 -0.26610 -0.26145 -0.25256 -0.23228 -0.20983 -0.19120 -0.16067 -0.04418 -0.03790 -0.00847 -0.00340 0.07312 0.07831 0.08122 0.08893 0.09635 0.10016 0.10263 0.10836 0.11034 0.11419 0.12547 0.13101 0.13839 0.14328 0.14714 0.14879 0.15135 0.15605 0.15852 0.16046 0.16538 0.17105 0.17453 0.17713 0.17974 0.18465 0.18993 0.19652 0.20097 0.20346 0.20539 0.20908 0.21597 0.21960 0.22520 0.22709 0.23677 0.23823 0.24582 0.26212 0.26778 0.27382 0.28004 0.28850 0.29516 0.29777 0.30349 0.30803 0.31947 0.32417 0.32795 0.33298 0.33858 0.33899 0.34510 0.34728 0.35207 0.35974 0.36610 0.36642 0.37150 0.37584 0.38504 0.39165 0.39600 0.40165 0.40519 0.41091 0.42388 0.42776 0.43056 0.43394 0.44591 0.45224 0.45976 0.47321 0.48074 0.48319 0.49984 0.51152 0.51443 0.52182 0.52709 0.53914 0.54670 0.55197 0.57705 0.58930 0.60941 0.61097 0.61998 0.63099 0.63886 0.65855 0.66358 0.67748 0.70047 0.71093 0.72582 0.74139 0.75058 0.75884 0.78944 0.79820 0.81365 0.82126 0.86674 0.89149 0.89729 0.90601 0.92242 0.93278 0.94538 0.96300 0.96881 0.97616 0.99063 0.99969 1.01426 1.03170 1.04444 1.04657 1.06006 1.06595 1.09779 1.10571 1.12228 1.12798 1.13453 1.13829 1.14770 1.16073 1.16300 1.17560 1.19568 1.20566 1.21206 1.24494 1.25446 1.27073 1.30397 1.33434 1.34708 1.37639 1.41377 1.43555 1.45619 1.47384 1.50144 1.63639 5.88278 5.91315 5.91826 8.80880 22.30621 22.42263 22.51382 22.55990 22.56921 22.58390 22.59991 22.61360 22.62095 22.65480 22.68063 22.68748 22.69222 22.69477 22.70137 22.70795 22.77800 22.80663 31.56520 217.70938 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 Cl 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 -0.071760 -0.126469 -0.134522 0.221788 0.209176 -0.532095 -0.516496 -0.519960 -0.400532 -0.425532 -0.466820 -0.410180 -0.573187 -0.639728 0.534439 -0.405366 -0.406631 -0.215893 -0.216828 -0.105312 0.189710 0.206727 0.219502 0.226895 0.202162 0.210754 0.218018 0.210345 0.185997 0.203438 0.201024 0.226129 0.219754 0.206028 0.200545 0.239020 0.217060 0.191631 0.225657 0.224630 0.240759 0.235016 0.250592 0.250518 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 Cl N C C C C C C C C C C C C C C C C C C -0.071760 -0.126469 0.055188 0.221788 0.209176 -0.105867 -0.087439 -0.091188 -0.004191 -0.021069 -0.020937 -0.003608 -0.117108 0.002189 0.534439 -0.164607 -0.171615 0.034699 0.033690 -0.105312 0.00000 -1.56935758e+00 1.68643395e-01 1.75261359e-01 2.69602294e+02 -1.32143524e+00 2.01979918e+02 1.63832428e+01 -7.48272872e+00 1.46795103e+02 -13.8468 -4.9714 -0.0015 -0.0014 -0.0009 3.4361 8.9765 19.5942 22.8944 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 4.2309 17.8176 22.7144 51.0047 56.1217 89.4573 123.8656 129.5909 160.7008 192.5532 214.4615 235.4627 255.6380 268.9798 298.5373 330.4596 334.3859 356.7041 365.6631 374.6995 380.2633 408.3418 423.9188 435.7905 456.2055 496.9025 518.5395 528.9525 607.2644 627.5324 643.9782 654.3157 716.9787 729.4788 750.6586 794.6142 810.7723 826.3379 829.7986 839.9768 852.3147 866.5076 876.0396 903.1011 940.1200 952.6531 964.6762 979.6198 991.5269 999.6074 1013.3373 1022.9012 1054.5050 1063.0054 1071.1733 1081.0657 1083.4840 1101.8807 1105.7755 1106.5527 1126.3082 1130.3563 1147.8655 1168.6237 1173.7937 1181.6386 1189.5564 1205.7771 1208.0038 1216.0754 1240.8979 1245.0110 1266.0401 1269.0360 1287.8232 1295.3721 1297.2669 1324.9048 1330.7788 1333.0544 1339.1516 1344.3014 1349.1060 1371.1522 1372.9251 1374.6641 1394.3237 1431.2880 1448.1965 1452.5752 1458.0717 1463.6699 1468.9751 1474.5882 1475.6976 1476.2745 1479.3214 1482.3049 1493.8775 1585.9159 1599.4451 1701.4297 2780.4019 2840.9385 2857.2799 2934.2483 2938.6487 2962.1604 2971.5720 2973.9935 2989.2789 2990.5048 2991.8225 3000.8186 3010.5852 3019.7402 3027.2340 3036.6990 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