Gaussian 09 GINC-KIMIK2029 CBGUSER 000017261 EM64L-G09RevD.01 22-Apr-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 369.1394999999997 0 1 AuxInfo=1/0/N:26,18,19,25,20,21,22,23,10,7,11,15,14,13,24,17,16,12,9,8,2,1,5,6,4,3/E:(2,3)(5,6)(7,8)/CRV:5.3,6.3,7.3,8.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,23.2/rA:49ClClONN2NCC3C3CCC3C3C3C3C3C3CCC3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s4;s4s5;s4;s6s7;s8;s5s9;s11;s9;s12;s1s14;s2s15s16;s6;s6;s13;s13;s20;s21;s3s22s23;s3;s25;s7;s7;s10;s10;s11;s11;s14;s15;s18;s18;s18;s19;s19;s19;s20;s21;s22;s23;s25;s25;s26;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-544.inp" -scrdir="/scratch/" chk=000017261.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 000017261 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 35 35 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 15.9949146 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 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 3 3 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 1 2 3 3 4 4 4 5 5 6 6 6 7 7 7 8 9 9 10 10 11 11 11 12 13 13 14 14 15 15 16 18 18 18 19 19 19 20 20 21 21 22 22 23 23 25 25 25 26 26 26 16 17 24 25 7 8 9 8 12 10 18 19 10 27 28 11 12 14 29 30 13 31 32 15 20 21 16 33 17 34 17 35 36 37 38 39 40 22 41 23 42 24 43 24 44 26 45 46 47 48 49 1.7323 1.7318 1.3611 1.4268 1.4456 1.3671 1.3713 1.3141 1.376 1.4576 1.4642 1.4643 1.5259 1.0967 1.0929 1.4774 1.392 1.3952 1.0979 1.0979 1.5229 1.0978 1.0973 1.405 1.3794 1.3793 1.3987 1.0849 1.4005 1.086 1.3968 1.096 1.0957 1.0957 1.097 1.0963 1.0941 1.3949 1.0858 1.395 1.0859 1.395 1.0866 1.3947 1.086 1.5138 1.0972 1.0956 1.0936 1.095 1.0951 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A89 24 7 7 8 8 10 10 18 4 4 4 10 10 27 4 4 5 4 4 12 6 6 6 7 7 29 8 8 8 13 13 31 5 5 9 11 11 20 9 9 16 12 12 17 1 1 14 2 2 15 6 6 6 35 35 36 6 6 6 38 38 39 13 13 22 13 13 23 20 20 24 21 21 24 3 3 22 3 3 3 26 26 45 25 25 25 47 47 48 3 4 4 4 5 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 25 25 25 26 26 26 26 26 26 25 8 9 9 12 18 19 19 10 27 28 27 28 28 5 11 11 12 14 14 7 29 30 29 30 30 13 31 32 31 32 32 9 15 15 20 21 21 16 33 33 17 34 34 14 17 17 15 16 16 35 36 37 36 37 37 38 39 40 39 40 40 22 41 41 23 42 42 24 43 43 24 44 44 22 23 23 26 45 46 45 46 46 47 48 49 48 49 49 117.0719 126.2588 125.9643 107.7769 105.0396 110.6281 110.6402 110.2569 111.9301 107.802 106.3466 110.8893 113.2277 106.2938 111.9631 122.161 125.8759 104.3904 132.2869 123.3227 110.1537 111.3023 109.5276 110.413 108.7923 106.5548 113.9085 110.0539 110.2207 108.024 108.4931 105.7968 110.8301 130.0013 119.1686 118.8696 118.8485 122.2819 116.7465 121.4139 121.8393 118.5009 120.0153 121.4838 116.9969 121.7489 121.2543 117.125 121.8681 121.007 112.1558 110.6139 110.5591 108.4124 108.3725 106.5283 110.3228 112.5185 111.9584 107.539 104.7143 109.4097 118.853 121.5525 119.5944 118.8575 121.5357 119.6048 120.0058 119.6689 120.3253 120.0018 117.6434 122.3323 119.9565 120.0434 120.0001 109.0126 111.8467 109.1749 107.4288 109.7779 109.5704 110.9899 110.613 110.6339 108.7899 108.8329 106.864 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 25 25 24 24 24 8 8 8 9 9 9 7 7 9 9 7 7 8 8 12 12 8 8 18 18 18 19 19 19 10 10 10 19 19 19 10 10 10 18 18 18 4 4 4 27 27 27 28 28 28 4 4 4 5 5 5 4 4 14 14 4 4 12 12 8 8 31 31 32 32 5 5 9 9 11 11 21 21 11 11 20 20 9 9 33 33 12 12 34 34 1 1 14 14 13 13 41 41 13 13 42 42 20 20 43 43 21 21 44 44 3 3 3 45 45 45 46 46 46 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 9 9 11 11 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 25 25 25 25 25 25 25 25 25 24 24 25 25 25 7 7 7 7 7 7 8 8 8 8 9 9 9 9 8 8 12 12 10 10 10 10 10 10 18 18 18 18 18 18 19 19 19 19 19 19 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 14 14 14 14 13 13 13 13 13 13 15 15 15 15 20 20 20 20 21 21 21 21 16 16 16 16 17 17 17 17 17 17 17 17 22 22 22 22 23 23 23 23 24 24 24 24 24 24 24 24 26 26 26 26 26 26 26 26 26 22 23 26 45 46 10 27 28 10 27 28 5 11 5 11 12 14 12 14 4 11 9 15 7 29 30 7 29 30 35 36 37 35 36 37 38 39 40 38 39 40 6 29 30 6 29 30 6 29 30 13 31 32 13 31 32 5 15 5 15 16 33 16 33 20 21 20 21 20 21 17 34 17 34 22 41 22 41 23 42 23 42 1 17 1 17 2 16 2 16 2 15 2 15 24 43 24 43 24 44 24 44 3 23 3 23 3 22 3 22 47 48 49 47 48 49 47 48 49 150.0019 -29.9541 -150.6048 -31.9546 89.4781 89.9865 -147.8061 -34.1487 -89.9962 32.2112 145.8686 -179.989 -0.0312 -0.0037 179.9541 179.9886 -0.0123 0.0032 -179.9976 0.0024 -179.9535 -0.0002 -179.9978 -178.3281 58.8596 -58.7074 59.1842 -63.6281 178.8049 -62.2489 176.5843 58.8284 60.4623 -60.7045 -178.4604 170.5394 50.4446 -73.2693 47.8353 -72.2595 164.0267 178.9104 -57.757 58.8444 58.4848 -178.1826 -61.5812 -60.8941 62.4386 179.04 -179.9529 58.572 -57.7418 -0.0012 -121.4763 122.2099 -0.0019 179.9959 179.9989 -0.0033 179.9943 0.1852 -0.0067 -179.8157 89.9997 -89.9619 -147.4056 32.6328 -33.1574 146.881 -179.9969 -0.0016 0.0057 -179.999 -179.9609 -0.0835 -0.0007 179.8767 179.9613 0.4782 0.0011 -179.482 -179.9821 0.0144 -0.174 179.8226 179.9946 0.0019 -0.0006 -179.9933 -0.0084 179.984 179.9952 -0.0124 -0.0024 179.9889 -179.8822 0.109 0.0016 -178.3134 179.4949 1.1799 -179.951 0.005 0.0579 -179.9861 179.9513 -0.0047 -1.8153 178.2288 -179.3945 -58.5375 59.6802 59.2257 -179.9172 -61.6995 -59.8509 61.0062 179.2239 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 269 294 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 49 49 49 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 22155 NPrTT= 110359 LenC2= 17104 LenP2D= 51270. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 322 RedAO= T EigKep= 3.33D-04 NBF= 322 NBsUse= 322 1.00D-06 EigRej= -1.00D+00 NBFU= 322 Using GEDIIS/GDIIS optimizer. local minimum Step number 45 out of a maximum of 269 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00220 0.00304 0.00379 0.00438 0.00510 0.00600 0.00774 0.00835 0.00894 0.01298 0.01649 0.01793 0.02049 0.02061 0.02089 0.02098 0.02111 0.02119 0.02124 0.02138 0.02147 0.02172 0.02202 0.02244 0.02260 0.02298 0.02355 0.02445 0.02485 0.02658 0.03540 0.03965 0.04500 0.05083 0.05546 0.05606 0.05683 0.05736 0.05764 0.05805 0.06000 0.06582 0.07050 0.07119 0.07516 0.07594 0.09174 0.09559 0.10113 0.11228 0.12661 0.13154 0.13732 0.14020 0.15470 0.15820 0.15842 0.15954 0.15971 0.16003 0.16008 0.16015 0.16022 0.16050 0.16065 0.16100 0.16120 0.16230 0.16363 0.17867 0.18799 0.20917 0.21470 0.21911 0.22198 0.22658 0.23507 0.23733 0.23782 0.24025 0.24196 0.24347 0.24744 0.24997 0.25031 0.25173 0.25276 0.25672 0.28385 0.29824 0.30514 0.31206 0.32006 0.32280 0.32915 0.33751 0.33939 0.33971 0.34002 0.34044 0.34086 0.34119 0.34139 0.34172 0.34194 0.34233 0.34284 0.34370 0.34419 0.34438 0.34585 0.35042 0.35185 0.35231 0.35283 0.35365 0.35420 0.35643 0.36195 0.36642 0.37142 0.37800 0.39288 0.40374 0.41758 0.41916 0.42640 0.44033 0.45184 0.45694 0.46277 0.46379 0.46400 0.47049 0.48149 0.48877 0.49654 0.50123 0.54461 0.57174 0.64359 RFO step: Lambda=-1.14229192D-07. 1 2 3 0.00182259 0.00000194 0.00000000 0.00000112 0.00000010 0.00000010 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 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 A89 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 3.43006 3.43140 2.65033 2.79228 2.78156 2.66807 2.65014 2.54832 2.66498 2.79472 2.79511 2.79581 2.93106 2.08857 2.08202 2.84297 2.71261 2.66076 2.11205 2.08962 2.89444 2.08837 2.09248 2.66616 2.68083 2.67468 2.66105 2.06606 2.65779 2.06452 2.69057 2.11422 2.08760 2.08702 2.08675 2.11371 2.08613 2.66066 2.07395 2.66917 2.07238 2.67856 2.06805 2.68090 2.06726 2.88375 2.09662 2.09694 2.08847 2.08498 2.08477 2.05669 2.24028 2.18057 1.86151 1.83493 1.96138 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-0.00008 0.00017 0.00023 0.00003 0.00009 -0.00011 -0.00040 0.00004 -0.00025 0.00021 0.00022 -0.00003 -0.00001 -0.00020 -0.00011 -0.00014 -0.00005 0.00012 0.00002 0.00010 0.00001 -0.00022 -0.00013 -0.00028 -0.00019 0.00009 0.00001 0.00038 0.00030 0.00042 0.00035 0.00033 0.00025 -0.00036 -0.00028 -0.00028 -0.00020 0.00042 0.00048 0.00042 0.00031 0.00037 0.00031 0.00024 0.00030 0.00024 3.43009 3.43145 2.65029 2.79223 2.78155 2.66795 2.65032 2.54835 2.66499 2.79469 2.79501 2.79578 2.93114 2.08857 2.08205 2.84304 2.71263 2.66075 2.11209 2.08962 2.89435 2.08832 2.09253 2.66617 2.68083 2.67470 2.66105 2.06607 2.65780 2.06453 2.69063 2.11426 2.08763 2.08702 2.08676 2.11372 2.08611 2.66067 2.07398 2.66912 2.07249 2.67856 2.06807 2.68095 2.06726 2.88380 2.09661 2.09699 2.08845 2.08499 2.08478 2.05686 2.24026 2.18057 1.86146 1.83489 1.96170 1.97683 1.94859 1.96004 1.90903 1.88808 1.89568 1.93047 1.87880 1.96460 2.15859 2.15999 1.84133 2.30676 2.13491 1.93998 1.96960 1.88521 1.90419 1.89072 1.87125 1.99618 1.83991 1.92709 1.92146 1.91132 1.86228 1.92249 2.26500 2.09568 2.11205 2.10753 2.06329 2.03617 2.15018 2.09683 2.05758 2.11264 2.11295 2.05429 2.10522 2.12368 2.06252 2.10235 2.11832 1.98042 1.91074 1.91626 1.88306 1.88718 1.88352 1.90753 1.97129 1.93183 1.89241 1.87557 1.88237 2.11563 2.08919 2.07835 2.11919 2.08119 2.08279 2.09229 2.12054 2.07033 2.08595 2.08272 2.11451 2.01583 2.17733 2.09002 1.86432 1.90839 1.91007 1.94291 1.94249 1.89524 1.92115 1.93206 1.93153 1.89353 1.89369 1.89086 3.11628 -0.02459 -3.12845 -1.02403 1.04988 1.76836 -2.40884 -0.36706 -1.32186 0.78413 2.82590 -3.09853 0.03917 -0.00089 3.13681 3.10199 -0.06039 0.00243 3.12325 -0.00109 -3.13879 0.00266 -3.13267 -2.76051 1.37689 -0.68858 1.29399 -0.85179 -2.91726 -1.14021 3.03838 0.97363 1.10335 -1.00125 -3.06599 -3.10491 1.07009 -1.04253 0.94277 -1.16541 3.00515 3.01880 -1.08143 0.95018 0.90513 3.08809 -1.16349 -1.15316 1.02979 3.06141 -1.23425 2.93577 0.93073 1.90302 -0.21014 -2.21518 -0.00321 3.13282 -3.12658 0.00945 -3.12629 0.01070 -0.00840 3.12859 2.33065 -0.83854 -1.88505 1.22894 0.15726 -3.01193 3.13114 -0.00609 -0.00366 -3.14088 3.11785 -0.01637 0.00317 -3.13104 -3.11629 0.02025 -0.00154 3.13499 -3.14011 0.00205 0.00593 -3.13509 3.13979 -0.00251 -0.00617 3.13471 0.00326 -3.13760 -3.13892 0.00340 -0.00251 -3.13673 3.13175 -0.00246 -0.00074 3.13663 -3.13727 0.00011 -3.14075 0.00015 -0.00633 3.13458 -3.14090 0.00145 0.00499 -3.13585 -3.14084 -1.04754 1.04918 1.06014 -3.12975 -1.03303 -1.05684 1.03646 3.13318 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000063 0.000012 0.008156 0.001823 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.310504e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 1 2 3 3 4 4 4 5 5 6 6 6 7 7 7 8 9 9 10 10 11 11 11 12 13 13 14 14 15 15 16 18 18 18 19 19 19 20 20 21 21 22 22 23 23 25 25 25 26 26 26 16 17 24 25 7 8 9 8 12 10 18 19 10 27 28 11 12 14 29 30 13 31 32 15 20 21 16 33 17 34 17 35 36 37 38 39 40 22 41 23 42 24 43 24 44 26 45 46 47 48 49 1.8151 1.8158 1.4025 1.4776 1.4719 1.4119 1.4024 1.3485 1.4102 1.4789 1.4791 1.4795 1.551 1.1052 1.1018 1.5044 1.4355 1.408 1.1176 1.1058 1.5317 1.1051 1.1073 1.4109 1.4186 1.4154 1.4082 1.0933 1.4064 1.0925 1.4238 1.1188 1.1047 1.1044 1.1043 1.1185 1.1039 1.408 1.0975 1.4125 1.0967 1.4174 1.0944 1.4187 1.0939 1.526 1.1095 1.1097 1.1052 1.1033 1.1032 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A89 24 7 7 8 8 10 10 18 4 4 4 10 10 27 4 4 5 4 4 12 6 6 6 7 7 29 8 8 8 13 13 31 5 5 9 11 11 20 9 9 16 12 12 17 1 1 14 2 2 15 6 6 6 35 35 36 6 6 6 38 38 39 13 13 22 13 13 23 20 20 24 21 21 24 3 3 22 3 3 3 26 26 45 25 25 25 47 47 48 3 4 4 4 5 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 25 25 25 26 26 26 26 26 26 25 8 9 9 12 18 19 19 10 27 28 27 28 28 5 11 11 12 14 14 7 29 30 29 30 30 13 31 32 31 32 32 9 15 15 20 21 21 16 33 33 17 34 34 14 17 17 15 16 16 35 36 37 36 37 37 38 39 40 39 40 40 22 41 41 23 42 42 24 43 43 24 44 44 22 23 23 26 45 46 45 46 46 47 48 49 48 49 49 117.8397 128.3584 124.9376 106.6567 105.1338 112.379 113.2576 111.6408 112.2828 109.3854 108.1829 108.6237 110.6109 107.6448 112.5578 123.6678 123.7738 105.5015 132.1714 122.317 111.1598 112.8375 108.0173 109.1054 108.3236 107.2205 114.3805 105.4371 110.4114 110.0952 109.5036 106.6791 110.1499 129.772 120.0772 121.0027 120.7606 118.2182 116.6653 123.2002 120.1339 117.8896 121.0428 121.0671 117.6983 120.6226 121.6791 118.1746 120.4555 121.3699 113.4629 109.4814 109.7925 107.8982 108.125 107.9174 109.2935 112.9495 110.6874 108.427 107.4553 107.8538 121.2202 119.6994 119.0791 121.415 119.2554 119.329 119.8763 121.5008 118.6216 119.5217 119.3238 121.1541 115.5 124.7517 119.7483 106.8292 109.3323 109.4409 111.3188 111.2982 108.5862 110.0708 110.6983 110.6747 108.4906 108.4989 108.3381 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 25 25 24 24 24 8 8 8 9 9 9 7 7 9 9 7 7 8 8 12 12 8 8 18 18 18 19 19 19 10 10 10 19 19 19 10 10 10 18 18 18 4 4 4 27 27 27 28 28 28 4 4 4 5 5 5 4 4 14 14 4 4 12 12 8 8 31 31 32 32 5 5 9 9 11 11 21 21 11 11 20 20 9 9 33 33 12 12 34 34 1 1 14 14 13 13 41 41 13 13 42 42 20 20 43 43 21 21 44 44 3 3 3 45 45 45 46 46 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 9 9 11 11 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 25 25 25 25 25 25 25 25 24 24 25 25 25 7 7 7 7 7 7 8 8 8 8 9 9 9 9 8 8 12 12 10 10 10 10 10 10 18 18 18 18 18 18 19 19 19 19 19 19 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 14 14 14 14 13 13 13 13 13 13 15 15 15 15 20 20 20 20 21 21 21 21 16 16 16 16 17 17 17 17 17 17 17 17 22 22 22 22 23 23 23 23 24 24 24 24 24 24 24 24 26 26 26 26 26 26 26 26 22 23 26 45 46 10 27 28 10 27 28 5 11 5 11 12 14 12 14 4 11 9 15 7 29 30 7 29 30 35 36 37 35 36 37 38 39 40 38 39 40 6 29 30 6 29 30 6 29 30 13 31 32 13 31 32 5 15 5 15 16 33 16 33 20 21 20 21 20 21 17 34 17 34 22 41 22 41 23 42 23 42 1 17 1 17 2 16 2 16 2 15 2 15 24 43 24 43 24 44 24 44 3 23 3 23 3 22 3 22 47 48 49 47 48 49 47 48 178.6096 -1.3531 -179.4185 -58.8454 59.9725 101.385 -137.9475 -20.9601 -75.7726 44.8949 161.8823 -177.5991 2.1503 -0.031 179.7183 177.7972 -3.3705 0.1233 178.9557 -0.0773 -179.8263 0.1566 -179.4815 -158.2439 78.8114 -39.533 74.0898 -48.8549 -167.1993 -65.2747 174.1337 55.8314 63.2439 -57.3478 -175.65 -177.9677 61.2404 -59.8096 53.9821 -66.8099 172.1402 172.9942 -61.9402 54.4676 51.8882 176.9538 -66.6385 -66.0475 59.018 175.4258 -70.7444 168.1584 53.2948 108.9771 -12.1201 -126.9837 -0.1763 179.5023 -179.1523 0.5263 -179.1291 0.593 -0.4605 179.2616 133.571 -48.0188 -107.9397 70.4705 9.0482 -172.5417 179.3988 -0.3475 -0.2086 -179.9548 178.6299 -0.9513 0.1803 -179.4008 -178.5439 1.1827 -0.0904 179.6362 -179.9272 0.1046 0.3417 -179.6264 179.9084 -0.1377 -0.3454 179.6085 0.1804 -179.7725 -179.8524 0.1947 -0.1312 -179.714 179.4525 -0.1303 -0.0473 179.7152 -179.7738 -0.0113 -179.9759 -0.0112 -0.3811 179.5836 -179.9399 0.0989 0.302 -179.6592 -179.9813 -60.0472 60.0895 60.7236 -179.3424 -59.2057 -60.5661 59.3679 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 369.1394999999997 AuxInfo=1/0/N:26,18,19,25,20,21,22,23,10,7,11,15,14,13,24,17,16,12,9,8,2,1,5,6,4,3/E:(2,3)(5,6)(7,8)/CRV:5.3,6.3,7.3,8.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,23.2/rA:49ClClONN2NCC3C3CCC3C3C3C3C3C3CCC3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s4;s4s5;s4;s6s7;s8;s5s9;s11;s9;s12;s1s14;s2s15s16;s6;s6;s13;s13;s20;s21;s3s22s23;s3;s25;s7;s7;s10;s10;s11;s11;s14;s15;s18;s18;s18;s19;s19;s19;s20;s21;s22;s23;s25;s25;s26;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.222655 0.000000 11.913935 10.425328 0.000000 5.201726 5.818057 7.749347 0.000000 5.878246 5.198152 6.107725 2.222533 0.000000 7.039327 8.797294 10.179561 3.732887 5.776787 0.000000 5.728983 6.953561 8.622472 1.445576 3.612291 2.446557 0.000000 6.163829 6.118238 6.384959 1.367059 1.314145 4.634066 2.509204 0.000000 3.961628 4.483158 8.340222 1.371338 2.278910 4.620574 2.509717 2.212272 0.000000 6.184175 7.564394 9.116867 2.462866 4.404142 1.457610 1.525905 3.345582 3.345507 0.000000 7.587223 7.564394 5.642033 2.490307 2.487000 4.701348 3.009631 1.477378 3.626552 3.651371 0.000000 4.522715 3.986169 7.407028 2.183357 1.376049 5.766404 3.595511 2.135172 1.391997 4.392743 3.580103 0.000000 8.606490 8.052603 4.119179 3.803271 2.883328 6.150823 4.517489 2.515023 4.701725 5.088765 1.522854 4.230346 0.000000 2.675296 4.041323 9.707403 2.530225 3.608733 4.881350 3.162084 3.589795 1.395243 3.816946 4.958721 2.453212 6.092352 0.000000 4.040696 2.678127 8.052404 3.517622 2.520557 6.954606 4.866177 3.516608 2.412095 5.593572 4.924428 1.405030 5.379297 2.843920 0.000000 1.732347 2.739411 10.184081 3.716298 4.150649 6.228348 4.535698 4.521581 2.378992 5.137104 5.977359 2.790742 6.914490 1.398698 2.434707 0.000000 2.738318 1.731827 9.450846 4.094040 3.737589 7.132145 5.226038 4.495568 2.751796 5.884057 5.965738 2.411119 6.619922 2.436086 1.400519 1.396754 0.000000 7.764498 9.570114 10.888580 4.864195 6.743845 1.464234 3.755021 5.673600 5.646588 2.402588 5.685057 6.728237 7.023087 5.825430 7.843813 7.074598 7.976500 0.000000 8.140071 9.726962 9.825183 4.195623 6.113533 1.464296 2.857641 4.838654 5.331896 2.402814 4.504185 6.361885 5.881591 5.813015 7.666592 7.204727 8.013003 2.402671 0.000000 9.175717 8.431326 3.658335 4.581828 3.487287 6.656787 5.318337 3.324740 5.379114 5.557247 2.500029 4.799069 1.379371 6.745771 5.822335 7.483447 7.094659 7.286348 6.496628 0.000000 9.176310 8.431429 3.658910 4.581710 3.486535 7.137300 5.318517 3.324117 5.379138 6.142153 2.499740 4.798806 1.379350 6.746029 5.822125 7.483752 7.094732 8.140045 6.732364 2.416114 0.000000 10.258139 9.164363 2.386318 5.872507 4.475877 8.040552 6.678835 4.557753 6.561923 6.951128 3.781699 5.796905 2.388586 7.931036 6.641639 8.543220 7.987062 8.636962 7.825625 1.394887 2.789736 0.000000 10.258785 9.164549 2.387143 5.872553 4.475420 8.442772 6.679117 4.557441 6.562072 7.427158 3.781657 5.796809 2.388731 7.931382 6.641561 8.543604 7.987233 9.368451 8.022517 2.789884 1.395011 2.415928 0.000000 10.758921 9.509849 1.361055 6.421324 4.895711 8.839354 7.264283 5.062761 7.079697 7.775481 4.280978 6.236227 2.758124 8.461819 7.015508 9.026777 8.397895 9.588304 8.503967 2.416150 2.415991 1.394962 1.394710 0.000000 12.844245 11.387135 1.426759 8.597716 7.052992 10.980753 9.392840 7.254416 9.243402 10.005621 6.418665 8.355000 4.935085 10.611336 9.021776 11.120178 10.410249 11.771488 10.477614 4.750110 4.153587 3.614116 2.783981 2.378163 0.000000 14.236588 12.691997 2.394657 9.978404 8.428586 12.199179 10.744972 8.628489 10.637977 11.253930 7.743009 9.734031 6.248660 12.011634 10.369100 12.508429 11.766622 12.894635 11.668767 5.861643 5.593377 4.597360 4.249963 3.603853 1.513778 0.000000 5.189678 6.816555 9.531027 2.064441 4.241700 2.703490 1.096731 3.310397 2.655131 2.173621 3.973018 3.930845 5.456285 2.853998 5.036072 4.232616 5.136838 4.060181 3.223481 6.335886 6.120357 7.673285 7.496460 8.179609 10.252019 11.643532 0.000000 6.666633 7.739115 8.231225 2.042874 3.881135 2.755244 1.092870 2.638891 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7.014334 7.954633 1.118798 2.788448 5.543967 5.584407 5.346503 5.391231 5.266277 6.100040 6.852370 4.673923 4.694112 2.846144 2.915122 7.478603 6.624976 5.331138 8.858727 0.000000 7.733603 10.065655 7.015877 5.822469 7.956561 2.120852 4.575771 6.925103 6.378414 3.405770 7.209814 7.675269 6.671767 6.187307 8.662393 7.370055 8.508731 1.104709 2.675343 6.410198 6.892925 6.386467 6.877560 6.625098 7.689387 8.355898 4.542134 4.908897 3.906750 3.563194 8.303208 7.138624 5.382378 9.660418 1.797712 0.000000 6.145738 8.433266 7.164312 4.900859 6.906502 2.124559 3.964603 6.088093 5.138183 2.681694 6.697759 6.410354 6.304769 4.774604 7.234661 5.826066 6.962349 1.104405 3.402145 6.431475 6.320434 6.575679 6.469497 6.594577 7.643867 8.526448 3.954233 4.656804 3.291101 2.290965 7.745154 6.827926 4.016920 8.239577 1.800054 1.786274 0.000000 8.811933 10.786103 6.201883 5.479076 7.577101 2.118450 4.060527 6.320611 6.472241 3.414603 6.156833 7.666907 5.611680 6.702328 8.895832 8.068913 9.052580 2.646211 1.104258 4.957194 6.234639 5.012152 6.290864 5.712753 7.265159 7.938835 4.168579 3.823086 3.737881 4.206596 7.230978 5.813985 6.054917 9.822379 3.069591 2.394803 3.646812 0.000000 8.775380 10.286250 4.467070 4.795881 6.592647 2.174962 3.628827 5.354894 5.905709 2.794325 5.022848 6.886704 4.156106 6.420904 8.166506 7.762636 8.531992 2.809412 1.118525 3.486452 4.614983 3.349577 4.523744 3.920984 5.540605 6.342715 4.204001 3.320115 2.559322 3.720021 6.049288 4.909044 6.025864 8.985983 2.690151 3.152306 3.822878 1.803145 0.000000 8.298013 9.881625 5.821224 4.158807 6.141044 2.135758 2.804743 4.824350 5.347024 2.742396 4.526779 6.411672 4.186459 5.863107 7.733260 7.268956 8.084720 3.406141 1.103930 3.598675 5.074527 4.073675 5.435371 4.992023 7.006975 7.924476 3.100623 2.228734 3.009679 3.780558 5.583072 4.072696 5.425127 8.592160 3.825498 3.652973 4.236936 1.780272 1.796356 0.000000 9.676690 10.228840 4.549720 4.416100 5.235456 4.798419 3.987772 4.022311 5.801902 4.395567 2.774767 6.188569 2.181687 6.922183 7.586684 8.172577 8.459196 6.007677 3.975934 1.097487 3.430366 2.165371 3.920150 3.434675 5.870117 6.950603 4.817510 3.038266 3.910807 5.417585 3.413423 2.390865 7.002626 8.102367 5.980634 6.563495 6.753278 4.806336 3.641510 3.295124 0.000000 7.825947 7.438262 4.662598 3.635444 3.050089 5.645827 4.378583 2.825207 4.240535 4.348819 2.758309 3.915879 2.173261 5.436225 4.927740 6.172827 5.960120 6.359593 5.881295 3.427145 1.096654 3.914630 2.171442 3.437167 4.970531 6.494118 5.427715 4.450197 3.508911 4.601164 2.943131 3.817719 6.014965 5.170286 6.044410 7.381375 6.558969 6.968998 5.435734 5.801026 4.339154 0.000000 11.067849 11.743964 2.563695 6.131957 6.976192 5.352412 5.556079 5.855203 7.426684 5.249430 4.755553 7.857536 3.460958 8.427401 9.198550 9.669919 10.010553 6.079307 4.310097 2.188648 3.912179 1.094367 3.435911 2.166303 4.038157 4.773421 6.453808 4.838572 4.459615 6.205960 5.326132 4.747600 8.411020 9.707223 5.647398 6.523795 6.992436 4.918732 3.414167 4.179570 2.513311 5.008789 0.000000 9.477075 9.392372 2.792451 5.581637 5.506330 6.126583 5.834578 5.089710 6.266143 5.208205 4.731149 6.206115 3.447785 7.241411 7.142741 8.033813 7.990551 6.434431 6.118682 3.916499 2.169156 3.452537 1.093947 2.194340 2.600403 4.116448 6.912502 5.822657 4.112148 5.503907 5.019979 5.590790 7.596453 7.413231 5.726421 7.354926 6.809167 7.055536 5.297064 6.348270 5.013937 2.485386 4.348136 0.000000 11.749654 11.724158 2.121254 7.759273 7.752494 7.660809 7.796913 7.250013 8.562260 7.061561 6.602102 8.541983 5.164278 9.520787 9.493001 10.361228 10.348837 7.807659 7.326609 5.086638 4.191809 4.061045 2.845617 2.745902 1.109486 2.188778 8.865791 7.607242 5.948231 7.473467 6.810850 7.302473 9.782859 9.717481 6.924073 8.543784 8.357168 8.074865 6.300776 7.622447 6.084764 4.717248 4.491789 2.361398 0.000000 10.760322 11.134508 2.122762 7.205251 7.615373 6.493542 7.060770 7.019961 7.929962 6.038156 6.627522 8.151332 5.179800 8.683114 9.092386 9.553291 9.738698 6.380210 6.316573 5.108851 4.197680 4.081834 2.845122 2.755665 1.109654 2.188646 8.054178 7.034690 4.979648 6.336261 7.091035 7.296633 8.800320 9.482304 5.403904 7.091543 6.886973 6.991778 5.307942 6.836127 6.113372 4.719252 4.518039 2.346125 1.801971 0.000000 13.251854 13.562657 3.384885 9.678801 9.994649 8.716646 9.473945 9.409042 10.450451 8.449691 8.836279 10.621129 7.336787 11.215843 11.541594 12.074479 12.224343 8.490487 8.326534 7.024288 6.443092 5.767677 5.033202 4.600201 2.169717 1.105170 10.459131 9.334062 7.411507 8.795700 9.186287 9.442019 11.310103 11.855135 7.446259 9.023597 9.077474 8.823359 7.238975 8.855920 7.929905 6.998562 5.838580 4.527963 2.535021 2.533785 0.000000 12.815036 13.498001 2.664810 9.069847 9.758219 7.559902 8.613511 8.964008 9.968742 7.545905 8.336472 10.352728 6.812106 10.683384 11.404628 11.690451 12.020857 7.326266 6.997129 6.236917 6.186487 4.891722 4.823483 4.003165 2.176290 1.103326 9.528244 8.395675 6.589142 8.015730 8.851154 8.772006 10.631834 11.857797 6.311159 7.716237 8.054118 7.358056 5.897077 7.568404 7.013891 6.937343 4.737550 4.659185 3.105839 2.534690 1.792252 0.000000 13.650298 13.984437 2.664757 9.513264 9.864969 8.577319 9.223085 9.144428 10.475352 8.382174 8.317146 10.660845 6.801153 11.369998 11.724015 12.354682 12.516496 8.590249 7.915889 6.220136 6.182790 4.875974 4.823927 3.997383 2.175905 1.103211 10.219477 8.878544 7.343918 8.935844 8.630561 8.777844 11.452911 12.045004 7.644916 9.060827 9.334201 8.388457 6.799718 8.282018 6.990679 6.935906 4.714661 4.666401 2.533474 3.105504 1.792253 1.788945 0.000000 0.2750255 0.0766759 0.0708335 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= 291 291 291 291 291 MxSgAt= 49 MxSgA2= 49. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 49 49 49 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 49 49 49 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 49 49 49 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 49 49 49 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 49 49 49 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 49 49 49 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 49 49 49 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 49 49 49 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 49 49 49 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 49 49 49 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 49 49 49 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 49 49 49 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 49 49 49 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 49 49 49 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 49 49 49 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 49 49 49 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 49 49 49 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 49 49 49 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 49 49 49 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 49 49 49 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 49 49 49 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 49 49 49 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 49 49 49 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 49 49 49 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 49 49 49 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 49 49 49 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 49 49 49 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 49 49 49 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 49 49 49 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 49 49 49 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 49 49 49 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 49 49 49 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 49 49 49 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 49 49 49 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 49 49 49 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 49 49 49 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 49 49 49 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 49 49 49 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 49 49 49 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 49 49 49 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 49 49 49 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 49 49 49 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 49 49 49 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 49 49 49 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 22155 NPrTT= 110359 LenC2= 17901 LenP2D= 54004. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 322 RedAO= T EigKep= 3.96D-04 NBF= 322 NBsUse= 322 1.00D-06 EigRej= -1.00D+00 NBFU= 322 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= 292 292 293 293 294 MxSgAt= 49 MxSgA2= 49. 1 Closed 1 0 1 -1933.50312898348 -1933.60254426858 -0.099415285101 -1933.85950792678 -0.256963658205 -1933.85494545417 0.004562472618 -1933.94234807347 -0.087402619301 -1933.94647578293 -0.004127709466 -1933.94668279624 -0.000207013303 -1933.94678860966 -0.000105813428 -1933.94679275378 -0.000004144119 -1933.94689755228 -0.000104798493 -1933.94690745509 -0.000009902818 -1933.94690494378 0.000002511313 -1933.94690803463 -0.000003090847 -1933.94690809501 -0.000000060381 -1933.94690809606 -0.000000001049 -1933.94690809624 -0.000000000177 -1933.94690809626 -0.000000000023 -1933.94690810 17 1.928398689885e+03 -9.509886046512e+03 3.165389048960e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 333564 IEndB= 333564 NGot= 939524096 MDV= 939311179 LenX= 939311179 LenY= 939207054 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. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 9.17513114e-01 2.63350994e+00 6.69934485e-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 47 48 49 17 17 8 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.038453991 -0.009713928 0.001281438 -0.014663251 -0.036691110 -0.006690923 0.015032532 -0.003934474 -0.031796583 -0.017074550 0.023347465 0.007691609 0.028470017 -0.025643394 -0.008202587 -0.005773657 0.005005292 0.002999026 -0.000492011 -0.005595136 0.006208921 0.018786922 0.010905462 -0.000318074 -0.024547279 0.006986873 0.002353680 -0.009567423 -0.003918904 0.005854125 0.016089896 0.007212665 0.000703552 -0.001254223 -0.039022193 -0.008211805 -0.045234741 0.018369494 0.009763910 0.002407835 0.005169802 0.000823470 0.005564074 0.001580736 -0.000159179 0.012372389 0.019499096 0.003356551 0.024824986 0.012301145 0.000536329 -0.011183353 0.001128183 0.000056205 -0.007206018 0.010274551 0.010539990 0.012544913 -0.003958946 -0.014494701 0.012725135 -0.006781689 0.008428556 0.002146679 0.000653538 -0.019112484 -0.005983204 -0.001747220 0.019698419 -0.010095479 0.001321522 0.008635376 0.020505203 -0.001818601 0.013415662 0.002444884 -0.003420284 -0.009277413 -0.006271993 0.003636451 0.001209352 0.002698044 0.007391389 0.001060778 0.014217983 -0.000004062 -0.007077609 -0.004370817 -0.002242880 -0.002559830 -0.002329869 0.003522053 0.006916004 -0.003371740 0.005835197 -0.004188714 -0.006583064 0.001969949 0.000928464 0.001987603 -0.004318968 -0.001102912 0.010396098 0.003684195 -0.009663695 -0.001087175 0.004911147 0.002634618 -0.002964247 -0.004553105 -0.003146030 -0.002870127 0.004640613 -0.002061002 0.014105957 0.000440061 -0.004864704 0.001727018 -0.004408135 0.004402948 -0.004223165 0.002254920 -0.003985856 -0.003913440 0.000271183 0.005090788 0.005231302 -0.001359773 -0.003960706 0.005837683 -0.002688437 0.002083843 -0.006929728 0.004622698 0.005095123 -0.001051174 -0.005431891 0.008223721 0.004456446 0.000039717 0.005608766 0.002331968 -0.005499724 -0.002459616 0.000590150 0.005777454 -0.002266803 0.045234741 0.011204715 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1933.98778512304 -1933.98781296772 -0.000027844679 -1933.98781272509 0.000000242628 -1933.98781312272 -0.000000397629 -1933.98781313943 -0.000000016709 -1933.98781314638 -0.000000006943 -1933.98781314670 -0.000000000327 -1933.98781314689 -0.000000000191 -1933.98781314685 0.000000000049 -1933.98781315 9 1.926383766440e+03 -9.584569856947e+03 3.203825857464e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 333564 IEndB= 333564 NGot= 939524096 MDV= 939311179 LenX= 939311179 LenY= 939207054 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. Fock matrices will be formed incrementally for 20 cycles. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 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15.956227 15.956276 15.956946 15.959606 15.952631 15.957335 15.952456 15.957768 15.953907 15.955301 15.953907 15.955453 15.957739 15.957516 15.954879 15.954527 15.954167 15.954396 15.956346 21.398225 21.398211 20.478752 20.478712 20.497794 20.497980 20.497831 20.497976 2.525333 1.780343 1.746435 1.955948 2.005166 1.523779 2.754468 2.063374 1.647175 1.691338 1.598780 1.608037 1.916954 1.931353 1.417073 1.863387 1.590621 1.498488 1.628974 1.650875 1.571688 1.558875 1.471133 1.534495 1.335461 1.375224 1.721917 1.297005 1.359136 1.065002 1.180536 1.305475 1.436672 1.416696 1.234631 1.439672 1.311483 1.275144 1.260428 1.266536 1.245704 1.506384 1.520496 1.523818 1.232198 1.285387 1.146163 1.409770 1.485917 1.395280 1.173402 1.423030 1.454136 1.097878 1.461338 1.290265 1.816179 2.012197 2.211677 1.594705 1.768431 1.793493 2.549199 1.136631 1.925555 1.745199 1.655284 1.704401 1.663942 1.575116 1.360398 2.622401 1.638639 1.781556 1.920555 2.946833 1.873427 1.301819 1.313976 1.180051 1.191049 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2.339177 2.687583 2.411491 2.561560 2.399683 2.561922 2.686977 2.557230 2.488066 2.883613 2.987448 2.952342 2.733262 2.769566 2.909956 2.863750 2.895342 2.985516 2.906939 2.830427 2.934889 2.893173 2.871897 2.874929 2.920293 2.881080 2.670189 2.796592 2.901340 2.835610 2.795182 2.695323 2.550866 2.733573 2.686042 3.039506 2.740601 2.768358 2.788804 2.763811 2.927798 2.935226 2.889466 2.825764 2.919923 3.669105 2.696522 2.723676 2.787701 2.728940 2.686346 2.711502 2.824210 3.231322 2.780743 3.146181 2.969048 3.984254 3.154316 3.905940 3.912553 5.389017 16.526001 16.520091 16.515744 16.576328 16.578572 16.513271 34.843225 34.910003 57.407761 57.408222 57.404286 57.400391 57.407802 57.407871 57.402875 57.402128 57.408744 57.405445 57.397268 57.383179 57.400031 57.387552 57.396276 57.385083 57.397719 57.398772 57.384700 57.383744 80.071798 80.071012 80.068709 105.841542 561.872710 562.046402 1.926383766440D+03 PT34244.600S 2017-04-22T22:05:26.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 Cl Cl O N N N C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H 0.014448 0.014214 -0.246715 -0.180774 -0.001246 -0.030009 -0.438192 0.161419 0.292313 -0.393453 -0.690121 -0.016268 0.575299 -0.352462 -0.320565 -0.126245 -0.122030 -0.637779 -0.657580 -0.391870 -0.421398 -0.386654 -0.391272 0.340310 -0.258690 -0.690884 0.246555 0.245668 0.197105 0.253964 0.230988 0.231527 0.270256 0.279276 0.195816 0.234146 0.235771 0.232365 0.199675 0.239596 0.239708 0.237176 0.250446 0.248623 0.207786 0.210922 0.208419 0.232416 0.228000 0.00000 -13.99536 -9.97821 -9.97762 -9.97349 -9.97198 -9.96365 -9.95641 -9.95439 -9.94063 -9.93324 -9.93284 -9.92454 -9.92439 -9.92288 -9.91853 -9.91776 -9.91701 -9.91534 -9.91403 -9.91225 -9.90006 -9.18577 -9.18170 -7.01187 -7.00784 -6.99768 -6.99719 -6.99358 -6.99313 -0.97213 -0.94932 -0.84862 -0.82926 -0.82518 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0.26309 0.26504 0.27193 0.27701 0.28143 0.28431 0.29336 0.29649 0.30413 0.30948 0.31147 0.31399 0.31950 0.32580 0.32937 0.33620 0.33853 0.34106 0.34877 0.35076 0.35208 0.35905 0.36150 0.36946 0.37280 0.37805 0.38015 0.38271 0.38919 0.39204 0.39651 0.40292 0.40544 0.40668 0.40905 0.41230 0.42305 0.42833 0.43876 0.44131 0.44793 0.45202 0.47336 0.47793 0.48320 0.48630 0.49739 0.49906 0.51148 0.52378 0.52701 0.52923 0.53611 0.54497 0.56021 0.58289 0.58784 0.59960 0.61421 0.61799 0.63188 0.63805 0.64638 0.65413 0.65792 0.66135 0.66914 0.68524 0.70140 0.70615 0.71997 0.72182 0.73346 0.74408 0.74980 0.78091 0.79966 0.80656 0.82061 0.83504 0.85591 0.85924 0.86478 0.89113 0.89348 0.89771 0.92015 0.92208 0.92555 0.93457 0.94017 0.95336 0.96130 0.97015 0.99142 1.00131 1.00860 1.02442 1.03373 1.03949 1.04819 1.05430 1.05960 1.06529 1.07421 1.07545 1.09561 1.10473 1.11360 1.12063 1.12549 1.13169 1.14394 1.15389 1.16840 1.17969 1.19538 1.22121 1.23832 1.25217 1.27083 1.27885 1.29774 1.32008 1.36599 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10PY 10PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 25 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 26 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 46 H 1S 2S 47 H 1S 2S 48 H 1S 2S 49 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S|49 H 1S|2S 0.74384 1.22401 0.97480 1.00986 1.09162 0.92245 1.78987 1.80361 1.79392 0.22848 0.22713 0.22829 0.75766 0.93585 0.80800 0.72486 0.95529 0.80392 0.74384 1.22401 0.97475 1.01000 1.09116 0.92258 1.79680 1.78760 1.80301 0.22788 0.22858 0.22748 0.84658 0.72985 0.92486 0.84660 0.67320 0.96474 1.13234 0.85934 0.94501 0.90921 1.11691 1.15548 1.15486 0.31084 0.35123 0.33054 1.15919 0.83096 0.82327 0.74087 1.03359 0.99292 1.06020 0.19692 0.12844 0.25631 1.15982 0.83022 0.88786 0.78225 0.93469 0.98536 0.98613 0.14627 0.08091 0.27923 1.15938 0.83097 0.83154 0.72575 1.17421 0.92973 0.90780 0.34939 0.10444 0.06436 1.17430 0.81415 0.73398 0.66036 0.96307 0.77978 0.89947 0.19721 0.10252 0.08935 1.17444 0.81398 0.77539 0.32365 0.85871 0.86425 0.80946 0.00405 0.04820 0.10976 1.17427 0.81395 0.75860 0.30025 0.86774 0.85707 0.89058 -0.00087 -0.04707 0.05357 1.17434 0.81416 0.73196 0.63880 0.93938 0.82289 0.86637 0.24132 0.07285 0.06954 1.17418 0.81414 0.71787 0.72731 0.86360 0.94058 0.90783 0.10600 0.26037 0.17668 1.17431 0.81392 0.76052 0.38912 0.85194 0.91888 0.83819 0.08585 0.03772 0.16140 1.17437 0.81401 0.75105 0.39991 0.84661 0.90585 0.83563 0.00975 -0.28661 0.02653 1.17428 0.81405 0.74245 0.54433 0.86432 0.91474 0.86669 0.09129 0.14085 0.20331 1.17434 0.81403 0.74926 0.55813 0.85123 0.93275 0.84415 0.06052 0.19536 0.14496 1.17444 0.81393 0.73735 0.69451 0.80091 0.92541 0.81831 0.07255 -0.04485 0.09293 1.17443 0.81397 0.73805 0.67655 0.86054 0.79594 0.89318 0.09753 -0.07753 0.10929 1.17430 0.81433 0.73471 0.68619 0.93790 0.94848 0.78579 0.21647 0.23556 0.08247 1.17429 0.81433 0.73350 0.69886 0.87480 0.87769 0.92434 0.16395 0.15733 0.19198 1.17439 0.81405 0.75037 0.55920 0.86260 0.91171 0.83830 0.16695 0.13740 0.21638 1.17437 0.81396 0.74786 0.59380 0.85947 0.92877 0.82615 0.12476 0.18068 0.14565 1.17434 0.81409 0.74796 0.55554 0.87202 0.91867 0.83725 0.13938 0.16235 0.15382 1.17431 0.81411 0.74529 0.53947 0.87353 0.90262 0.86148 0.12061 0.10818 0.21039 1.17447 0.81403 0.77599 0.31587 0.77863 0.94061 0.81024 0.05638 -0.06441 0.07107 1.17442 0.81421 0.74776 0.60908 0.89657 0.81874 0.86421 0.10029 0.10639 0.11366 1.17422 0.81433 0.72521 0.69088 0.88736 0.91645 0.91579 0.16231 0.19535 0.20203 0.51005 0.25292 0.51666 0.24888 0.50944 0.26437 0.51656 0.24904 0.50493 0.22545 0.50993 0.26765 0.50944 0.21614 0.50781 0.21306 0.50909 0.29634 0.51297 0.26166 0.51372 0.25836 0.51290 0.26501 0.50771 0.28359 0.51636 0.26800 0.51636 0.25268 0.51336 0.23295 0.51175 0.23620 0.51611 0.23519 0.51448 0.27451 0.51481 0.27800 0.50744 0.28342 0.50844 0.26047 0.50833 0.25841 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 Cl Cl O N N N C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H -0.023456 -0.023515 -0.265752 -0.222672 -0.072719 -0.077575 -0.414197 0.218109 0.331924 -0.371598 -0.688552 -0.031849 0.522899 -0.356298 -0.324727 -0.085477 -0.081948 -0.616198 -0.611063 -0.431348 -0.395479 -0.375413 -0.349994 0.327113 -0.245336 -0.683928 0.237038 0.234454 0.226188 0.234395 0.269621 0.222426 0.274420 0.279130 0.194565 0.225366 0.227918 0.222086 0.208703 0.215640 0.230960 0.253686 0.252052 0.248705 0.211015 0.207190 0.209135 0.231095 0.233262 0.00000 1.97414790e+00 1.61953991e+00 -7.12009412e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 5.0178 4.1165 -1.8097 6.7378 -180.6863 -171.3516 -166.0245 -17.5167 -8.0738 4.8581 -7.9988 1.3358 6.6630 -17.5167 -8.0738 4.8581 492.7048 68.0619 -148.4575 140.9705 43.8867 -87.5350 113.6253 39.8619 -35.3784 6.5125 -13204.0208 -5001.6500 -2461.2682 -2804.1198 2.9361 -2381.6807 441.1514 298.2494 497.3436 -3279.2347 -2545.4930 -1210.0184 158.6512 90.9939 -787.6047 0 -1933.9878131 4.248E-9 2.311E-5 -5.9469116,0.993147,4.9537646,-13.0232027,-6.0027079,3.6118681 C01 [X(C20H23Cl2N3O1)] 1.9741479 1.6195399 -0.7120094 @ -0.000016746 -0.000006646 -0.000013306 -0.000013013 -0.000025837 -0.000006488 -0.000000316 -0.000017354 -0.000041400 -0.000004090 0.000073272 0.000078604 0.000011698 -0.000010456 0.000016984 0.000016815 -0.000031790 -0.000026036 0.000037068 -0.000034122 -0.000022747 -0.000019516 0.000017249 -0.000042576 -0.000030072 -0.000061279 -0.000051159 -0.000034085 0.000079565 -0.000010985 0.000060941 0.000005853 0.000010410 0.000018762 -0.000013615 0.000012627 -0.000059116 -0.000015238 0.000042765 -0.000015130 0.000002346 0.000020007 0.000000027 0.000009880 -0.000010601 0.000013879 0.000034013 -0.000006977 0.000021821 -0.000007523 0.000025203 -0.000025033 -0.000006065 0.000031245 -0.000010427 0.000026006 0.000020307 0.000023202 0.000002603 -0.000008877 0.000053973 0.000050258 -0.000036795 -0.000004079 -0.000008224 -0.000001635 -0.000037292 -0.000042174 0.000004737 0.000017147 0.000019083 0.000014124 0.000007474 0.000012078 0.000052181 0.000004724 0.000017163 -0.000008906 -0.000003652 -0.000005253 0.000000280 0.000008551 -0.000005322 0.000002436 0.000018321 -0.000032533 0.000021156 0.000007378 -0.000001245 -0.000013696 -0.000010381 -0.000029757 -0.000037366 -0.000015937 0.000022557 0.000006832 0.000005374 0.000004944 -0.000000625 -0.000005099 -0.000007791 -0.000004072 0.000012721 0.000007179 -0.000009425 0.000003672 0.000006137 0.000001247 -0.000000500 -0.000002378 0.000001120 -0.000004819 -0.000000305 -0.000003172 -0.000000463 -0.000003470 -0.000004830 0.000008037 -0.000013776 -0.000002272 -0.000002616 0.000007853 0.000006388 -0.000021109 -0.000031087 0.000022721 -0.000006312 0.000007695 -0.000001761 0.000003942 0.000008692 -0.000004948 -0.000009405 -0.000008715 -0.000006661 -0.000002195 0.000001442 -0.000023013 -0.000004169 0.000004567 0.000001041 0.000001052 0.000002597 0.000000353 -0.000001007 -0.000001079 0.000007561 369.1394999999997 AuxInfo=1/0/N:26,18,19,25,20,21,22,23,10,7,11,15,14,13,24,17,16,12,9,8,2,1,5,6,4,3/E:(2,3)(5,6)(7,8)/CRV:5.3,6.3,7.3,8.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,23.2/rA:49ClClONN2NCC3C3CCC3C3C3C3C3C3CCC3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s4;s4s5;s4;s6s7;s8;s5s9;s11;s9;s12;s1s14;s2s15s16;s6;s6;s13;s13;s20;s21;s3s22s23;s3;s25;s7;s7;s10;s10;s11;s11;s14;s15;s18;s18;s18;s19;s19;s19;s20;s21;s22;s23;s25;s25;s26;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2107 CBGUSER 000017261 EM64L-G09RevD.01 22-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 141 C1[X(C20H23Cl2N3O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 369.1394999999997 0 1 AuxInfo=1/0/N:26,18,19,25,20,21,22,23,10,7,11,15,14,13,24,17,16,12,9,8,2,1,5,6,4,3/E:(2,3)(5,6)(7,8)/CRV:5.3,6.3,7.3,8.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,23.2/rA:49ClClONN2NCC3C3CCC3C3C3C3C3C3CCC3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s4;s4s5;s4;s6s7;s8;s5s9;s11;s9;s12;s1s14;s2s15s16;s6;s6;s13;s13;s20;s21;s3s22s23;s3;s25;s7;s7;s10;s10;s11;s11;s14;s15;s18;s18;s18;s19;s19;s19;s20;s21;s22;s23;s25;s25;s26;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-13532.inp" -scrdir="/scratch/" chk=000017261-Freq.chk nprocshared=8 mem=21GB #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 000017261 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 35 35 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 15.9949146 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 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 3 3 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000183 0.000049 0.066306 0.024363 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.062054e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2520.3724206569 322 740 322 103 103 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 49 49 49 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 369.1394999999997 AuxInfo=1/0/N:26,18,19,25,20,21,22,23,10,7,11,15,14,13,24,17,16,12,9,8,2,1,5,6,4,3/E:(2,3)(5,6)(7,8)/CRV:5.3,6.3,7.3,8.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,23.2/rA:49ClClONN2NCC3C3CCC3C3C3C3C3C3CCC3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s4;s4s5;s4;s6s7;s8;s5s9;s11;s9;s12;s1s14;s2s15s16;s6;s6;s13;s13;s20;s21;s3s22s23;s3;s25;s7;s7;s10;s10;s11;s11;s14;s15;s18;s18;s18;s19;s19;s19;s20;s21;s22;s23;s25;s25;s26;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.268760 0.000000 11.255178 11.700229 0.000000 5.332476 5.972214 6.887243 0.000000 6.012426 5.326334 7.409222 2.296230 0.000000 6.817500 8.731233 6.156357 3.804175 5.966336 0.000000 5.843811 7.105536 6.577379 1.471940 3.719678 2.499788 0.000000 6.309930 6.268651 6.574650 1.411884 1.348513 4.861179 2.596037 0.000000 4.065262 4.603967 7.916043 1.402396 2.333240 4.575524 2.549048 2.257260 0.000000 6.034570 7.532343 5.836931 2.510724 4.560903 1.478904 1.551049 3.540405 3.281525 0.000000 7.773001 7.730808 5.779786 2.571350 2.517430 5.135421 3.161202 1.504438 3.707914 4.023152 0.000000 4.622854 4.081371 8.187188 2.259044 1.410248 5.828024 3.690085 2.190953 1.435452 4.434790 3.652384 0.000000 8.424014 8.555626 4.248724 3.281587 3.542727 4.770221 3.489224 2.551814 4.467827 3.772856 1.531670 4.563251 0.000000 2.766528 4.140868 8.846250 2.569147 3.670052 4.703959 3.195476 3.649206 1.408015 3.649278 5.060488 2.490792 5.720945 0.000000 4.137965 2.772532 9.342504 3.599098 2.554424 6.960538 4.962478 3.577033 2.465976 5.593252 4.995096 1.410870 5.886066 2.895448 0.000000 1.815109 2.818729 9.905343 3.764123 4.199901 6.036432 4.579964 4.578652 2.396884 4.971791 6.068631 2.807750 6.794194 1.408169 2.467809 0.000000 2.820393 1.815819 10.127361 4.160456 3.773762 7.028122 5.299267 4.552616 2.788164 5.793582 6.043789 2.413511 6.864568 2.473044 1.406444 1.423789 0.000000 7.025397 9.152747 6.415753 4.918502 6.972680 1.479109 3.795766 5.995888 5.444510 2.457762 6.361413 6.690488 5.822464 5.330659 7.674099 6.512933 7.576997 0.000000 8.194256 9.934719 5.544355 4.481429 6.516373 1.479477 3.121207 5.260580 5.537133 2.470616 5.106216 6.665139 4.553864 5.908754 7.925179 7.286578 8.174838 2.447580 0.000000 9.399398 9.829189 3.687293 4.205839 4.868654 4.671283 3.937602 3.737264 5.523308 4.081294 2.568450 5.829026 1.418632 6.670769 7.193408 7.866328 8.090957 5.732492 4.022794 0.000000 8.382079 8.309121 3.763405 3.768515 3.686076 5.177945 4.167983 3.066299 4.664873 4.056726 2.562590 4.598546 1.415381 5.852930 5.756808 6.771736 6.732041 5.943815 5.170331 2.431999 0.000000 10.229823 10.744626 2.384904 5.278662 5.973561 4.996258 4.888318 4.914079 6.528156 4.614187 3.868074 6.870286 2.462815 7.584457 8.187043 8.772828 9.036253 5.775444 4.205966 1.407959 2.817986 0.000000 9.300113 9.366132 2.499588 4.939779 5.053028 5.480603 5.082424 4.426414 5.818789 4.596896 3.869307 5.858439 2.466257 6.874883 6.952144 7.802536 7.836722 5.990075 5.325772 2.822730 1.412462 2.453018 0.000000 10.187566 10.539108 1.402493 5.591827 6.053886 5.393366 5.394677 5.196969 6.659248 4.852696 4.380825 6.886788 2.849386 7.678712 8.085890 8.747808 8.927071 5.904724 4.878054 2.445340 2.445907 1.417433 1.418672 0.000000 11.548223 11.831150 1.477610 7.609725 7.929086 6.993222 7.451700 7.284129 8.459697 6.572137 6.669167 8.625042 5.167128 9.327054 9.636203 10.249919 10.389729 7.031340 6.605212 4.910952 4.316325 3.740456 2.904780 2.466958 0.000000 12.862981 13.276037 2.411991 9.006587 9.436077 7.962673 8.717654 8.742554 9.883351 7.752334 8.073770 10.115810 6.550290 10.692678 11.131414 11.641049 11.841589 7.849455 7.448812 6.097363 5.805830 4.786287 4.401832 3.731182 1.526014 0.000000 5.428409 7.059111 7.588398 2.113783 4.353302 2.675652 1.105223 3.376071 2.773122 2.173055 4.057177 4.072440 4.550310 3.009668 5.199343 4.393191 5.306428 3.921235 3.439744 4.919619 5.267756 5.876443 6.178260 6.447689 8.477027 9.699755 0.000000 6.888337 7.995279 6.225207 2.095852 4.018370 2.815171 1.101756 2.720938 3.400488 2.196073 2.739865 4.324119 3.038604 4.213154 5.680645 5.572076 6.181366 4.249753 2.877423 3.206087 4.029365 4.266465 4.925320 5.023768 7.267141 8.491240 1.781456 0.000000 6.731828 7.862666 4.790712 2.782582 4.424218 2.172403 2.188533 3.408573 3.670320 1.117648 3.649218 4.548047 3.033235 4.293516 5.746828 5.524642 6.140642 2.917981 2.701949 3.360459 3.105226 3.727325 3.501617 3.792812 5.488864 6.718700 3.094088 2.523723 0.000000 5.145591 6.785705 6.476524 2.707606 4.616498 2.102746 2.169541 3.860005 2.980669 1.105779 4.657821 4.183030 4.504520 3.016566 5.139885 4.222692 5.133730 2.538052 3.394930 5.016909 4.540710 5.509161 5.080024 5.539717 7.013028 8.209418 2.529193 3.090575 1.789872 0.000000 8.336465 7.874725 6.237677 3.410118 2.559289 6.235169 4.204863 2.090386 4.324587 5.085080 1.105119 3.908877 2.174959 5.724510 5.104371 6.565605 6.311023 7.437132 6.187005 3.211493 2.942293 4.437837 4.250035 4.859568 7.046569 8.466193 5.044799 3.807598 4.661464 5.644983 0.000000 8.089365 8.297146 6.221818 2.854245 3.271717 5.052386 3.084397 2.156707 4.103559 4.171267 1.107291 4.264117 2.169004 5.358339 5.624179 6.463662 6.575814 6.411898 4.848795 2.643671 3.460943 4.048816 4.633456 4.866845 7.277261 8.597456 3.811142 2.368505 3.989549 4.943353 1.774769 0.000000 2.877809 4.991951 8.927793 2.950822 4.538174 4.093695 3.050020 4.249920 2.205375 3.329197 5.521832 3.496205 6.057805 1.093311 3.988469 2.173492 3.459650 4.632976 5.388025 6.820340 6.274010 7.664433 7.183278 7.831961 9.467538 10.753611 2.600209 4.105753 4.185972 2.656413 6.320679 5.679177 0.000000 5.001509 2.904703 9.756596 4.443126 2.880236 7.924304 5.870499 4.123032 3.464146 6.517171 5.396666 2.184906 6.309634 3.987923 1.092498 3.461264 2.181163 8.649173 8.818476 7.676992 6.096590 8.665482 7.294105 8.502145 9.978910 11.491460 6.180466 6.492780 6.554156 6.111635 5.286161 6.095184 5.080874 0.000000 7.622164 9.507960 5.611831 5.290448 7.138045 2.181106 4.312283 6.192070 5.859386 2.817382 6.446488 6.966194 5.668957 5.884781 7.952795 7.014334 7.954634 1.118798 2.788447 5.543966 5.584407 5.346503 5.391231 5.266276 6.100039 6.852369 4.673923 4.694112 2.846144 2.915123 7.478603 6.624976 5.331138 8.858728 0.000000 7.733603 10.065655 7.015876 5.822469 7.956561 2.120852 4.575771 6.925103 6.378414 3.405770 7.209814 7.675269 6.671767 6.187307 8.662393 7.370055 8.508731 1.104709 2.675343 6.410198 6.892925 6.386467 6.877560 6.625098 7.689387 8.355898 4.542134 4.908896 3.906750 3.563194 8.303208 7.138624 5.382378 9.660418 1.797712 0.000000 6.145739 8.433266 7.164312 4.900859 6.906502 2.124559 3.964603 6.088093 5.138183 2.681694 6.697759 6.410354 6.304769 4.774605 7.234661 5.826066 6.962349 1.104405 3.402144 6.431474 6.320434 6.575679 6.469497 6.594577 7.643866 8.526447 3.954234 4.656804 3.291100 2.290965 7.745154 6.827926 4.016920 8.239578 1.800054 1.786273 0.000000 8.811934 10.786103 6.201883 5.479076 7.577101 2.118449 4.060527 6.320611 6.472241 3.414602 6.156833 7.666906 5.611680 6.702328 8.895833 8.068913 9.052580 2.646211 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4.179571 2.513311 5.008789 0.000000 9.477075 9.392373 2.792451 5.581638 5.506331 6.126583 5.834578 5.089709 6.266144 5.208206 4.731149 6.206116 3.447785 7.241412 7.142741 8.033813 7.990551 6.434431 6.118681 3.916498 2.169155 3.452537 1.093947 2.194339 2.600403 4.116447 6.912502 5.822657 4.112148 5.503907 5.019979 5.590790 7.596453 7.413231 5.726421 7.354926 6.809167 7.055535 5.297063 6.348270 5.013937 2.485386 4.348136 0.000000 11.749654 11.724158 2.121254 7.759273 7.752494 7.660808 7.796913 7.250012 8.562260 7.061561 6.602102 8.541983 5.164277 9.520787 9.493001 10.361228 10.348837 7.807658 7.326609 5.086638 4.191809 4.061044 2.845617 2.745902 1.109486 2.188778 8.865790 7.607241 5.948231 7.473467 6.810850 7.302473 9.782858 9.717481 6.924073 8.543784 8.357168 8.074865 6.300776 7.622447 6.084763 4.717247 4.491788 2.361398 0.000000 10.760322 11.134508 2.122762 7.205252 7.615373 6.493541 7.060770 7.019961 7.929963 6.038156 6.627523 8.151332 5.179800 8.683115 9.092386 9.553292 9.738698 6.380209 6.316572 5.108851 4.197680 4.081834 2.845123 2.755666 1.109654 2.188645 8.054178 7.034690 4.979649 6.336261 7.091035 7.296633 8.800320 9.482305 5.403904 7.091542 6.886972 6.991778 5.307941 6.836127 6.113372 4.719253 4.518039 2.346126 1.801972 0.000000 13.251855 13.562657 3.384886 9.678802 9.994649 8.716646 9.473945 9.409043 10.450451 8.449691 8.836280 10.621129 7.336787 11.215844 11.541594 12.074479 12.224343 8.490487 8.326534 7.024288 6.443092 5.767678 5.033203 4.600202 2.169718 1.105170 10.459131 9.334062 7.411508 8.795701 9.186288 9.442019 11.310103 11.855136 7.446259 9.023596 9.077474 8.823359 7.238976 8.855920 7.929905 6.998562 5.838580 4.527963 2.535022 2.533785 0.000000 12.815036 13.498001 2.664811 9.069847 9.758219 7.559902 8.613511 8.964008 9.968743 7.545905 8.336472 10.352729 6.812106 10.683384 11.404628 11.690452 12.020857 7.326265 6.997128 6.236917 6.186487 4.891722 4.823483 4.003165 2.176290 1.103325 9.528245 8.395675 6.589143 8.015730 8.851155 8.772006 10.631834 11.857797 6.311159 7.716237 8.054118 7.358056 5.897077 7.568404 7.013891 6.937343 4.737549 4.659185 3.105838 2.534689 1.792252 0.000000 13.650299 13.984437 2.664757 9.513265 9.864970 8.577319 9.223085 9.144428 10.475352 8.382174 8.317146 10.660845 6.801153 11.369999 11.724015 12.354683 12.516496 8.590249 7.915889 6.220136 6.182790 4.875974 4.823928 3.997383 2.175906 1.103213 10.219478 8.878544 7.343919 8.935845 8.630561 8.777844 11.452911 12.045005 7.644916 9.060827 9.334201 8.388457 6.799718 8.282018 6.990679 6.935906 4.714661 4.666401 2.533474 3.105505 1.792254 1.788946 0.000000 C20H23Cl2N3O C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 369.1394999999997 AuxInfo=1/0/N:26,18,19,25,20,21,22,23,10,7,11,15,14,13,24,17,16,12,9,8,2,1,5,6,4,3/E:(2,3)(5,6)(7,8)/CRV:5.3,6.3,7.3,8.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,23.2/rA:49ClClONN2NCC3C3CCC3C3C3C3C3C3CCC3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s4;s4s5;s4;s6s7;s8;s5s9;s11;s9;s12;s1s14;s2s15s16;s6;s6;s13;s13;s20;s21;s3s22s23;s3;s25;s7;s7;s10;s10;s11;s11;s14;s15;s18;s18;s18;s19;s19;s19;s20;s21;s22;s23;s25;s25;s26;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2750255 0.0766759 0.0708335 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= 22155 NPrTT= 110359 LenC2= 17901 LenP2D= 54004. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 322 RedAO= T EigKep= 3.96D-04 NBF= 322 NBsUse= 322 1.00D-06 EigRej= -1.00D+00 NBFU= 322 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= 294 294 294 296 296 MxSgAt= 49 MxSgA2= 49. 1 Closed 1 0 1 -1933.59416232928 -1933.67734948522 -0.083187155933 -1933.89868959529 -0.221340110078 -1933.12776431666 0.770925278638 -1933.89405113284 -0.766286816181 -1933.98746175852 -0.093410625686 -1933.98764031582 -0.000178557299 -1933.98789212183 -0.000251806009 -1933.98790936182 -0.000017239992 -1933.98778495864 0.000124403188 -1933.98778495295 0.000000005688 -1933.98778549821 -0.000000545264 -1933.98778589791 -0.000000399699 -1933.98778595867 -0.000000060763 -1933.98778596080 -0.000000002123 -1933.98778596107 -0.000000000273 -1933.98778596109 -0.000000000022 -1933.98778596104 0.000000000050 -1933.98778596 18 1.926383850316e+03 -9.584569864925e+03 3.203825807992e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=1369365718. IVT= 334740 IEndB= 334740 NGot= 2818572288 MDV= 1466055543 LenX= 1466055543 LenY= 1465951418 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= 52003 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 49. Will process 50 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 2818571472 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=1369045568. 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= 52003 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 150 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 147 vectors produced by pass 0 Test12= 2.26D-14 1.00D-09 XBig12= 6.08D+02 9.83D+00. AX will form 147 AO Fock derivatives at one time. 147 vectors produced by pass 1 Test12= 2.26D-14 1.00D-09 XBig12= 1.45D+02 2.51D+00. 147 vectors produced by pass 2 Test12= 2.26D-14 1.00D-09 XBig12= 7.79D-01 1.53D-01. 147 vectors produced by pass 3 Test12= 2.26D-14 1.00D-09 XBig12= 1.41D-03 4.20D-03. 96 vectors produced by pass 4 Test12= 2.26D-14 1.00D-09 XBig12= 3.41D-07 4.61D-05. 13 vectors produced by pass 5 Test12= 2.26D-14 1.00D-09 XBig12= 2.79D-11 3.69D-07. 3 vectors produced by pass 6 Test12= 2.26D-14 1.00D-09 XBig12= 5.25D-15 4.85D-09. InvSVY: IOpt=1 It= 1 EMax= 2.84D-14 Solved reduced A of dimension 700 with 150 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 267.58 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 365.217 -15.994 229.242 24.434 -0.462 208.267 578.544 -39.422 433.986 79.000 -10.769 389.185 (Enter /mnt/data/applications/G09/g09/l716.exe) PT5534.100S 2017-04-22T22:17:06.000+02:00 -100.70681 -100.70274 -18.79622 -14.06718 -14.00144 -13.99536 -9.97821 -9.97762 -9.97348 -9.97198 -9.96365 -9.95642 -9.95439 -9.94063 -9.93324 -9.93285 -9.92454 -9.92439 -9.92287 -9.91852 -9.91776 -9.91701 -9.91533 -9.91402 -9.91225 -9.90006 -9.18576 -9.18169 -7.01187 -7.00783 -6.99767 -6.99718 -6.99357 -6.99312 -0.97213 -0.94932 -0.84862 -0.82926 -0.82518 -0.78963 -0.77465 -0.76126 -0.72780 -0.70515 -0.70267 -0.68713 -0.68071 -0.66491 -0.64470 -0.63093 -0.61522 -0.58636 -0.57108 -0.55728 -0.55275 -0.53773 -0.53310 -0.51899 -0.49093 -0.48222 -0.46451 -0.44752 -0.44344 -0.43676 -0.43615 -0.43117 -0.42590 -0.41439 -0.41233 -0.40778 -0.40453 -0.39230 -0.39068 -0.38512 -0.38368 -0.37290 -0.36146 -0.36043 -0.35623 -0.35519 -0.35163 -0.34904 -0.34566 -0.33954 -0.33250 -0.33128 -0.32675 -0.32318 -0.31846 -0.31615 -0.29841 -0.28550 -0.27995 -0.27831 -0.26918 -0.26715 -0.25888 -0.23747 -0.22700 -0.20924 -0.20860 -0.19792 -0.17224 -0.06724 -0.05011 -0.04146 -0.03563 -0.03272 -0.00317 0.01562 0.04616 0.05147 0.06056 0.07652 0.08200 0.08326 0.08856 0.09024 0.09426 0.10055 0.10303 0.10835 0.11673 0.12193 0.12480 0.12683 0.13686 0.13980 0.14441 0.14533 0.14750 0.15138 0.15332 0.15638 0.15827 0.16362 0.16597 0.16988 0.17728 0.17769 0.17948 0.18359 0.18637 0.19072 0.19635 0.20344 0.20841 0.21458 0.21769 0.22422 0.23115 0.23658 0.24264 0.25416 0.25882 0.26308 0.26499 0.27193 0.27702 0.28143 0.28431 0.29335 0.29646 0.30410 0.30945 0.31148 0.31397 0.31948 0.32577 0.32936 0.33619 0.33852 0.34105 0.34876 0.35075 0.35208 0.35905 0.36150 0.36944 0.37279 0.37806 0.38013 0.38271 0.38918 0.39204 0.39649 0.40292 0.40543 0.40667 0.40903 0.41228 0.42304 0.42832 0.43874 0.44129 0.44792 0.45198 0.47335 0.47792 0.48317 0.48629 0.49736 0.49907 0.51148 0.52376 0.52701 0.52922 0.53603 0.54495 0.56020 0.58291 0.58785 0.59958 0.61421 0.61800 0.63186 0.63805 0.64636 0.65415 0.65793 0.66135 0.66915 0.68521 0.70139 0.70617 0.71999 0.72182 0.73349 0.74407 0.74979 0.78090 0.79964 0.80655 0.82061 0.83503 0.85593 0.85923 0.86480 0.89115 0.89346 0.89770 0.92014 0.92210 0.92555 0.93456 0.94017 0.95336 0.96129 0.97016 0.99144 1.00132 1.00860 1.02442 1.03372 1.03949 1.04818 1.05430 1.05959 1.06529 1.07421 1.07545 1.09557 1.10472 1.11360 1.12060 1.12545 1.13167 1.14393 1.15388 1.16838 1.17968 1.19532 1.22121 1.23831 1.25215 1.27082 1.27884 1.29773 1.32002 1.36598 1.37941 1.38574 1.41714 1.47385 1.48851 1.50382 1.57659 1.79977 5.85743 5.85879 5.89388 5.89999 5.92318 5.96268 8.76527 8.90980 22.27352 22.32654 22.49043 22.49468 22.50718 22.51650 22.54208 22.56849 22.57425 22.57790 22.59092 22.62016 22.62336 22.63489 22.64953 22.67113 22.69228 22.71321 22.77117 22.77704 31.51328 31.51886 31.57627 41.56186 217.66394 217.82293 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 Cl Cl O N N N C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H -0.023466 -0.023531 -0.265682 -0.222530 -0.072670 -0.077631 -0.414073 0.218176 0.331608 -0.371632 -0.688657 -0.031843 0.522865 -0.356391 -0.324776 -0.085398 -0.081851 -0.616173 -0.611003 -0.431252 -0.395282 -0.375366 -0.350085 0.327031 -0.245406 -0.683881 0.237011 0.234415 0.226197 0.234413 0.269621 0.222434 0.274460 0.279156 0.194578 0.225374 0.227906 0.222080 0.208682 0.215614 0.230930 0.253584 0.252011 0.248723 0.211033 0.207202 0.209129 0.231092 0.233256 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 Cl Cl O N N N C C C C C C C C C C C C C C C C C C C C -0.023466 -0.023531 -0.265682 -0.222530 -0.072670 -0.077631 0.057353 0.218176 0.331608 0.088979 -0.196603 -0.031843 0.522865 -0.081931 -0.045620 -0.085398 -0.081851 0.031686 0.035372 -0.200322 -0.141698 -0.123355 -0.101362 0.327031 0.172829 -0.010404 0.00000 -2.51777034e+00 8.16413394e-01 1.40936641e-01 3.65216798e+02 -1.59935051e+01 2.29241514e+02 2.44342705e+01 -4.61917805e-01 2.08266769e+02 -5.5507 -2.4149 -0.7695 -0.0022 -0.0021 -0.0017 10.9527 18.4168 19.7339 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 10.7949 18.1853 19.7322 37.3870 40.3176 44.3923 54.6643 80.7555 103.7495 114.7332 119.1895 123.9517 142.7223 169.2857 181.3029 187.4885 204.7443 218.9833 227.8445 239.8252 243.5752 252.9401 286.5779 307.5105 314.2774 336.7198 341.5615 358.6350 367.3501 395.4441 409.6904 413.6363 425.3927 430.7203 437.6956 463.0224 510.1707 549.8694 564.7325 613.5285 629.7537 631.9070 647.3357 682.7595 706.6225 729.0751 749.0149 763.5370 769.2808 787.5170 808.4751 816.6167 829.5088 834.7863 839.6861 850.7905 880.3141 882.6527 903.0470 918.3817 931.1518 958.3124 965.0257 1003.3631 1020.0857 1034.6401 1036.9743 1054.5245 1072.9473 1081.6081 1091.5324 1111.0516 1115.2888 1119.3789 1135.9203 1139.0458 1153.4296 1180.3833 1195.2232 1205.7098 1212.8513 1226.5890 1235.8510 1247.0596 1262.6512 1266.5107 1288.9568 1294.7236 1313.8621 1316.5609 1326.3122 1361.5814 1366.7177 1378.0022 1381.6922 1385.9287 1401.9880 1411.3133 1419.6604 1422.5026 1445.1797 1447.7189 1453.7398 1461.1027 1461.8094 1467.4189 1475.2187 1477.2116 1480.3019 1484.7511 1487.6569 1489.8522 1491.4556 1503.4267 1578.7805 1582.3757 1620.2505 1622.8346 2865.7777 2876.0655 2891.6788 2954.9223 2991.8284 2997.9724 3013.2420 3020.9343 3022.2642 3028.0703 3033.0091 3051.9325 3077.9864 3082.3996 3094.2415 3095.3888 3106.4319 3116.6757 3127.9574 3161.2855 3164.2953 3165.3259 3182.4601 4.7904 3.2847 4.8731 4.6767 5.3200 3.5134 4.5429 5.9484 5.7360 2.4142 1.8379 4.6181 5.5767 3.4041 5.5944 6.3985 3.7676 1.5198 1.8872 1.6333 1.1915 3.3221 3.4894 4.9596 4.0641 3.8730 3.3950 4.4203 4.9750 3.9130 4.9969 2.9777 3.1929 3.2827 2.9947 3.7763 2.9419 4.0938 4.7375 6.1552 7.3098 7.1827 5.8003 6.5327 3.6118 4.4142 4.0403 5.0525 5.9503 1.3132 2.0397 1.5987 3.7004 1.2141 1.7162 1.5046 1.5069 3.3515 3.3563 3.6043 2.0480 1.6050 1.3567 2.7622 2.8168 1.6121 2.7950 2.4407 1.9121 1.9324 1.3087 1.8307 2.9955 1.7556 1.4357 1.5110 1.6003 1.2876 1.8450 2.1414 1.8280 3.5651 2.6974 1.7347 1.1426 2.5202 1.6426 1.3707 1.6968 1.4435 1.6185 2.4294 1.7263 4.2723 1.4279 3.4261 1.3024 5.2437 2.7233 1.2263 1.1656 3.7375 1.1281 1.0400 1.0550 1.0688 1.0712 1.0952 1.1184 1.0729 1.1750 2.4442 1.5351 1.9759 9.9574 7.0896 8.4635 6.2878 1.0555 1.0574 1.0669 1.0554 1.0620 1.0363 1.1075 1.0625 1.0742 1.0766 1.0875 1.0980 1.1015 1.1007 1.1011 1.0989 1.1014 1.0894 1.0895 1.0939 1.0949 1.0931 1.0933 0.0003 0.0006 0.0011 0.0039 0.0051 0.0041 0.0080 0.0229 0.0364 0.0187 0.0154 0.0418 0.0669 0.0575 0.1083 0.1325 0.0931 0.0429 0.0577 0.0553 0.0417 0.1252 0.1688 0.2763 0.2365 0.2587 0.2334 0.3350 0.3955 0.3605 0.4942 0.3002 0.3404 0.3588 0.3380 0.4770 0.4511 0.7293 0.8902 1.3651 1.7080 1.6898 1.4321 1.7942 1.0626 1.3824 1.3355 1.7355 2.0747 0.4799 0.7855 0.6281 1.5002 0.4985 0.7129 0.6417 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