Gaussian 09 GINC-KIMIK2124 CBGUSER 000049537 EM64L-G09RevD.01 17-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 284.2267999999998 0 1 AuxInfo=1/0/N:14,23,22,20,8,5,18,16,21,17,9,15,6,7,4,19,13,12,11,10,2,3,1/CRV:3.3,4.3,7.3,8.3,9.3,10.3,12.3,16.3,17.3,18.3,19.3,20.3/rA:47ONNCCCCCCC3C3C3C3CC3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s2s4;s3s4;s5;s2s8;s3;s3;s10;s11s12;s2;s10;s11;s12;s13;s1s15;s16;s17s19;s18s20;s1;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s14;s14;s14;s15;s16;s17;s18;s20;s21;s22;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-2263.inp" -scrdir="/scratch/" chk=000049537.chk nprocshared=8 mem=31GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000049537 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 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 (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 1 1 2 2 2 3 3 3 4 4 4 4 5 5 5 6 6 7 7 8 8 8 9 9 10 10 11 11 12 12 13 14 14 14 15 15 16 16 17 17 18 18 19 20 20 21 22 23 23 23 19 23 6 9 14 7 10 11 5 6 7 24 8 25 26 27 28 29 30 9 31 32 33 34 12 15 13 16 13 17 18 35 36 37 19 38 20 39 21 40 22 41 21 22 42 43 44 45 46 47 1.3632 1.4258 1.4706 1.469 1.4631 1.4545 1.3721 1.3722 1.5326 1.538 1.5274 1.0997 1.525 1.095 1.093 1.0986 1.0976 1.0959 1.0958 1.5287 1.0975 1.0961 1.0969 1.0981 1.395 1.3995 1.395 1.3996 1.4313 1.4107 1.4108 1.0956 1.0956 1.0961 1.3974 1.0802 1.3976 1.0847 1.3994 1.0864 1.3995 1.0863 1.3929 1.3927 1.0869 1.0872 1.0867 1.0955 1.0954 1.095 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A90 A91 19 6 6 9 7 7 10 5 5 5 6 6 7 4 4 4 8 8 25 2 2 2 4 4 27 3 3 3 4 4 29 5 5 5 9 9 31 2 2 2 8 8 33 3 3 12 3 3 13 10 10 13 11 11 12 2 2 2 35 35 36 10 10 19 11 11 20 12 12 21 13 13 22 1 1 15 16 16 22 17 17 19 18 18 20 1 1 1 45 45 46 1 2 2 2 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 23 23 23 23 9 14 14 10 11 11 6 7 24 7 24 24 8 25 26 25 26 26 4 27 28 27 28 28 4 29 30 29 30 30 9 31 32 31 32 32 8 33 34 33 34 34 12 15 15 13 16 16 13 17 17 12 18 18 35 36 37 36 37 37 19 38 38 20 39 39 21 40 40 22 41 41 15 21 21 22 42 42 19 43 43 20 44 44 45 46 47 46 47 47 117.0018 111.1988 110.4901 110.4569 124.4122 124.4136 111.1742 110.5827 110.6716 107.9439 110.7859 108.0406 108.7141 110.4992 110.4121 111.9356 107.7155 107.058 109.0719 111.2052 110.6308 109.3245 110.0109 108.3881 107.1661 111.9363 108.3449 107.9355 111.6716 110.921 105.762 111.3318 109.5153 109.7132 109.5793 109.6774 106.921 111.0866 109.7786 110.8778 108.1098 109.6083 107.2641 107.0479 130.21 122.7421 107.0475 130.2107 122.7418 107.3648 118.5641 134.0711 107.3656 118.5666 134.0678 110.5582 110.5609 112.2047 106.6006 108.358 108.3606 117.6366 119.0688 123.2365 117.631 122.1245 120.2436 119.3554 120.7775 119.867 119.3534 120.7819 119.8648 119.4406 119.588 120.9713 120.9763 119.437 119.5867 120.7304 119.1851 120.0845 120.731 119.5378 119.7313 111.6782 111.6087 107.1151 112.3851 106.8335 106.8347 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D131 D132 D133 D134 23 23 19 19 19 9 9 9 14 14 14 6 6 6 14 14 14 6 6 6 9 9 9 10 10 10 11 11 11 7 7 11 11 7 7 10 10 6 6 6 7 7 7 24 24 24 5 5 5 7 7 7 24 24 24 5 5 5 6 6 6 24 24 24 4 4 4 25 25 25 26 26 26 5 5 5 31 31 31 32 32 32 3 3 15 15 3 3 12 12 3 3 16 16 3 3 13 13 10 10 17 17 10 10 13 13 11 11 12 12 10 10 38 38 11 11 39 39 12 12 40 40 13 13 41 41 1 1 15 15 16 16 42 42 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 19 19 23 23 23 6 6 6 6 6 6 9 9 9 9 9 9 14 14 14 14 14 14 7 7 7 7 7 7 10 10 10 10 11 11 11 11 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 12 12 12 12 15 15 15 15 13 13 13 13 16 16 16 16 13 13 13 13 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 21 21 21 21 22 22 22 22 15 21 45 46 47 4 27 28 4 27 28 8 33 34 8 33 34 35 36 37 35 36 37 4 29 30 4 29 30 12 15 12 15 13 16 13 16 8 25 26 8 25 26 8 25 26 2 27 28 2 27 28 2 27 28 3 29 30 3 29 30 3 29 30 9 31 32 9 31 32 9 31 32 2 33 34 2 33 34 2 33 34 13 17 13 17 19 38 19 38 12 18 12 18 20 39 20 39 11 18 11 18 21 40 21 40 22 41 22 41 1 21 1 21 22 42 22 42 19 43 19 43 20 44 20 44 17 43 17 43 18 44 18 44 -0.0805 -179.9973 62.8054 -63.939 179.4514 59.3653 -63.2008 179.0099 -177.6016 59.8323 -57.957 -59.1468 -178.6646 62.9954 177.8011 58.2833 -60.0567 177.1992 59.3875 -61.7093 -59.3372 -177.1489 61.7543 -90.0335 33.5373 147.6248 89.9986 -146.4306 -32.3431 179.9927 -0.0197 -0.0358 179.9518 -179.983 -0.0002 0.0454 -179.9718 52.6235 -66.4387 171.8443 175.7745 56.7123 -65.0047 -65.3674 175.5704 53.8534 -56.035 66.8881 -176.2353 -179.1196 -56.1965 60.6801 61.8968 -175.18 -58.3034 60.6315 -61.0465 -178.7466 -176.3352 61.9867 -55.7133 -57.759 -179.4371 62.8629 -52.8861 68.4525 -174.482 67.7985 -170.8628 -53.7973 -175.0192 -53.6806 63.3849 56.084 176.5935 -66.7928 -65.2173 55.2922 171.9059 177.7006 -61.7899 54.8238 0.0117 179.9891 -179.977 0.0003 -179.9568 -2.6382 0.0291 177.3476 -0.0364 179.9638 179.9793 -0.0205 -179.9609 -0.3058 0.0195 179.6746 0.0153 -179.9849 -179.9569 0.0428 -0.0219 179.998 179.948 -0.0322 0.014 -179.9957 -179.9858 0.0045 -179.9532 -0.0375 2.849 -177.2353 -0.0123 179.9056 -179.6741 0.2438 0.0137 -179.9972 179.994 -0.0169 -0.0075 -179.9764 -179.9979 0.0333 179.9324 -0.0566 0.0169 -179.9722 0.0068 179.9756 -179.911 0.0578 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 282 282 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 47 47 47 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= 17391 NPrTT= 88126 LenC2= 15291 LenP2D= 48101. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 278 RedAO= T EigKep= 3.18D-04 NBF= 278 NBsUse= 278 1.00D-06 EigRej= -1.00D+00 NBFU= 278 Using GEDIIS/GDIIS optimizer. local minimum Step number 8 out of a maximum of 282 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00225 0.00589 0.00652 0.00853 0.00860 0.01002 0.01297 0.01591 0.01740 0.01831 0.01948 0.01982 0.01994 0.02017 0.02033 0.02045 0.02092 0.02097 0.02109 0.02112 0.02134 0.02139 0.02140 0.02143 0.02148 0.02157 0.02193 0.02230 0.02303 0.03087 0.03784 0.04213 0.04485 0.04598 0.04940 0.05091 0.05136 0.05505 0.05617 0.05957 0.06134 0.07077 0.07236 0.07514 0.07950 0.08028 0.09033 0.09100 0.09188 0.09392 0.09737 0.10085 0.10695 0.12222 0.12996 0.14250 0.15086 0.15407 0.15893 0.15976 0.16000 0.16000 0.16000 0.16000 0.16000 0.16002 0.16009 0.16034 0.16062 0.16169 0.16799 0.18073 0.20296 0.22009 0.22442 0.22534 0.22627 0.23161 0.24336 0.24528 0.24770 0.25001 0.25250 0.26667 0.27580 0.28208 0.29031 0.29430 0.29895 0.32226 0.33456 0.33763 0.33842 0.33957 0.33998 0.34032 0.34061 0.34065 0.34133 0.34147 0.34169 0.34176 0.34193 0.34198 0.34239 0.34366 0.34486 0.34666 0.34794 0.35154 0.35188 0.35224 0.35233 0.35324 0.35465 0.36341 0.36507 0.38137 0.38549 0.38747 0.40306 0.41247 0.42044 0.42077 0.44100 0.44766 0.45507 0.45719 0.45990 0.46336 0.46407 0.47348 0.49304 0.51259 0.54379 RFO step: Lambda=-1.62720333D-08. 1 2 0.00134337 0.00000080 0.00000043 0.00000002 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 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 A90 A91 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 D131 D132 D133 D134 2.65959 2.76290 2.79709 2.80234 2.78803 2.77284 2.66281 2.66676 2.92277 2.92094 2.92983 2.09460 2.91927 2.10146 2.08863 2.12860 2.09375 2.09021 2.09540 2.91281 2.09131 2.09158 2.09032 2.12482 2.71441 2.67279 2.71903 2.66670 2.75218 2.67591 2.67237 2.08769 2.08811 2.11747 2.67313 2.06514 2.66981 2.06937 2.65361 2.06998 2.66825 2.07080 2.69572 2.68842 2.07090 2.06663 2.07016 2.09433 2.09411 2.07876 2.05119 1.95322 1.95718 1.95961 2.21556 2.17295 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0.00005 0.00005 0.00007 2.65954 2.76286 2.79710 2.80229 2.78800 2.77289 2.66281 2.66681 2.92276 2.92093 2.92986 2.09463 2.91930 2.10146 2.08866 2.12865 2.09375 2.09021 2.09540 2.91280 2.09129 2.09159 2.09034 2.12488 2.71446 2.67277 2.71908 2.66669 2.75223 2.67587 2.67235 2.08769 2.08812 2.11751 2.67316 2.06516 2.66983 2.06938 2.65363 2.06999 2.66826 2.07081 2.69575 2.68844 2.07091 2.06663 2.07016 2.09436 2.09414 2.07875 2.05122 1.95329 1.95725 1.95966 2.21562 2.17289 1.89460 1.91667 1.96800 1.88914 1.91870 1.87310 1.89545 1.92485 1.90246 1.92792 1.90669 1.93204 1.86874 1.94210 1.94407 1.88611 1.90125 1.91992 1.86897 1.98902 1.89145 1.88846 1.91801 1.90906 1.86350 1.93236 1.91239 1.92803 1.89981 1.91130 1.87896 1.93530 1.88855 1.93880 1.92444 1.90423 1.87151 1.90015 2.24912 2.13389 1.90040 2.25560 2.12713 1.86745 2.07747 2.33825 1.86216 2.08305 2.33796 1.91394 1.91648 1.97839 1.88474 1.88348 1.88424 2.04248 2.11864 2.12204 2.05403 2.12596 2.10319 2.08838 2.10421 2.09059 2.07855 2.10483 2.09980 2.16180 1.99661 2.12477 2.11563 2.08262 2.08493 2.09938 2.12384 2.05997 2.10797 2.09137 2.08384 1.94401 1.94392 1.83667 1.91110 1.91325 1.91354 -0.00611 3.13964 1.07291 -1.06619 -3.13838 1.03006 -1.09515 3.13969 -3.03268 1.12530 -0.92306 -1.01778 -3.13040 1.10287 3.04626 0.93364 -1.11627 3.06569 0.99741 -1.11144 -1.00047 -3.06875 1.10559 -1.78283 0.35837 2.37283 1.37269 -2.76929 -0.75483 -3.12557 0.00894 0.00391 3.13842 3.12660 -0.00353 -0.00325 -3.13338 0.95235 -1.14083 3.09370 3.09853 1.00534 -1.04330 -1.08741 3.10259 1.05394 -0.98987 1.16004 -3.07954 3.11834 -1.01493 1.02868 1.05992 -3.07335 -1.02974 1.14739 -0.97921 -3.01968 -2.99075 1.16583 -0.87464 -0.94622 -3.07282 1.16989 -0.95323 1.14241 -3.07354 1.13739 -3.05015 -0.98291 -3.09217 -0.99652 1.07071 0.97714 3.06844 -1.16369 -1.12601 0.96529 3.01635 3.10727 -1.08461 0.96645 -0.00304 3.13444 -3.13811 -0.00063 -3.12962 0.01928 0.00405 -3.13024 0.00134 -3.13451 3.13247 -0.00338 3.12930 -0.01540 0.00048 3.13897 0.00103 3.13567 -3.13556 -0.00092 -0.00245 3.14139 3.13368 -0.00567 0.00292 -3.14125 -3.13103 0.00798 3.14150 -0.00454 -0.00741 3.12973 0.00283 3.14066 -3.13570 0.00213 0.00197 -3.14084 3.14133 -0.00148 0.00030 -3.14120 -3.13872 0.00296 3.13917 -0.00124 0.00164 -3.13878 -0.00329 3.13822 -3.14111 0.00039 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000021 0.000005 0.006640 0.001343 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.550790e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 1 1 2 2 2 3 3 3 4 4 4 4 5 5 5 6 6 7 7 8 8 8 9 9 10 10 11 11 12 12 13 14 14 14 15 15 16 16 17 17 18 18 19 20 20 21 22 23 23 23 19 23 6 9 14 7 10 11 5 6 7 24 8 25 26 27 28 29 30 9 31 32 33 34 12 15 13 16 13 17 18 35 36 37 19 38 20 39 21 40 22 41 21 22 42 43 44 45 46 47 1.4074 1.4621 1.4802 1.4829 1.4754 1.4673 1.4091 1.4112 1.5467 1.5457 1.5504 1.1084 1.5448 1.112 1.1053 1.1264 1.108 1.1061 1.1088 1.5414 1.1067 1.1068 1.1062 1.1244 1.4364 1.4144 1.4388 1.4112 1.4564 1.416 1.4142 1.1048 1.105 1.1205 1.4146 1.0928 1.4128 1.0951 1.4042 1.0954 1.412 1.0958 1.4265 1.4227 1.0959 1.0936 1.0955 1.1083 1.1082 1.1 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A90 A91 19 6 6 9 7 7 10 5 5 5 6 6 7 4 4 4 8 8 25 2 2 2 4 4 27 3 3 3 4 4 29 5 5 5 9 9 31 2 2 2 8 8 33 3 3 12 3 3 13 10 10 13 11 11 12 2 2 2 35 35 36 10 10 19 11 11 20 12 12 21 13 13 22 1 1 15 16 16 22 17 17 19 18 18 20 1 1 1 45 45 46 1 2 2 2 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 23 23 23 23 9 14 14 10 11 11 6 7 24 7 24 24 8 25 26 25 26 26 4 27 28 27 28 28 4 29 30 29 30 30 9 31 32 31 32 32 8 33 34 33 34 34 12 15 15 13 16 16 13 17 17 12 18 18 35 36 37 36 37 37 19 38 38 20 39 39 21 40 40 22 41 41 15 21 21 22 42 42 19 43 43 20 44 44 45 46 47 46 47 47 117.5244 111.9111 112.138 112.2774 126.942 124.5008 108.5533 109.8164 112.7557 108.2404 109.9288 107.3215 108.6085 110.2874 109.0026 110.4637 109.244 110.695 107.0706 111.275 111.3863 108.0675 108.9336 110.0017 107.084 113.9689 108.3743 108.2012 109.8858 109.3801 106.7702 110.7182 109.5746 110.4666 108.8475 109.5134 107.6522 110.8809 108.2067 111.0843 110.2619 109.1078 107.2306 108.8696 128.8675 122.2616 108.8847 129.2354 121.8766 106.9979 119.0322 133.9693 106.694 119.3501 133.9548 109.6621 109.8061 113.3521 107.9853 107.917 107.9592 117.0245 121.3881 121.5861 117.6865 121.809 120.5043 119.6538 120.5624 119.7837 119.0912 120.5989 120.3097 123.8598 114.3974 121.7424 121.2162 119.3247 119.4588 120.2849 121.6871 118.0279 120.779 119.8246 119.3964 111.3816 111.3779 105.2323 109.5053 109.6197 109.6341 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D130 D131 D132 D133 23 23 19 19 19 9 9 9 14 14 14 6 6 6 14 14 14 6 6 6 9 9 9 10 10 10 11 11 11 7 7 11 11 7 7 10 10 6 6 6 7 7 7 24 24 24 5 5 5 7 7 7 24 24 24 5 5 5 6 6 6 24 24 24 4 4 4 25 25 25 26 26 26 5 5 5 31 31 31 32 32 32 3 3 15 15 3 3 12 12 3 3 16 16 3 3 13 13 10 10 17 17 10 10 13 13 11 11 12 12 10 10 38 38 11 11 39 39 12 12 40 40 13 13 41 41 1 1 15 15 16 16 42 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 19 19 23 23 23 6 6 6 6 6 6 9 9 9 9 9 9 14 14 14 14 14 14 7 7 7 7 7 7 10 10 10 10 11 11 11 11 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 12 12 12 12 15 15 15 15 13 13 13 13 16 16 16 16 13 13 13 13 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 21 21 21 21 22 22 22 15 21 45 46 47 4 27 28 4 27 28 8 33 34 8 33 34 35 36 37 35 36 37 4 29 30 4 29 30 12 15 12 15 13 16 13 16 8 25 26 8 25 26 8 25 26 2 27 28 2 27 28 2 27 28 3 29 30 3 29 30 3 29 30 9 31 32 9 31 32 9 31 32 2 33 34 2 33 34 2 33 34 13 17 13 17 19 38 19 38 12 18 12 18 20 39 20 39 11 18 11 18 21 40 21 40 22 41 22 41 1 21 1 21 22 42 22 42 19 43 19 43 20 44 20 44 17 43 17 43 18 44 18 -0.3074 179.9216 61.4473 -61.1228 -179.8454 59.0263 -62.739 179.8987 -173.7618 64.4729 -52.8894 -58.3227 -179.3645 63.1826 174.5404 53.4986 -63.9543 175.663 57.1611 -63.6665 -57.3216 -175.8235 63.3489 -102.1555 20.5224 135.9432 78.6443 -158.6779 -43.257 -179.075 0.5139 0.2297 179.8187 179.1358 -0.2015 -0.19 -179.5272 54.5587 -65.3716 177.2483 177.5174 57.5871 -59.793 -62.3118 177.7579 60.3778 -56.7152 66.4652 -176.4455 178.6749 -58.1447 58.9445 60.7297 -176.0899 -59.0006 65.6613 -56.186 -173.0901 -171.4427 66.71 -50.1941 -54.2977 -176.1449 66.951 -54.6131 65.4573 -176.1029 65.1715 -174.7581 -56.3183 -177.167 -57.0965 61.3433 55.9896 175.8107 -66.6694 -64.5147 55.3064 172.8264 178.0393 -62.1396 55.3804 -0.1793 179.5816 -179.8008 -0.0399 -179.3061 1.1117 0.2339 -179.3483 0.0769 -179.5947 179.4724 -0.1992 179.2927 -0.8802 0.0311 179.8583 0.062 179.6644 -179.6475 -0.0451 -0.1367 179.9866 179.5456 -0.3311 0.171 -179.9802 -179.3921 0.4567 179.9849 -0.2604 -0.4338 179.3209 0.1622 179.9476 -179.6673 0.1181 0.1113 -179.9551 179.9889 -0.0774 0.0172 -179.9766 -179.832 0.1741 179.8702 -0.0659 0.0938 -179.8422 -0.1902 179.8037 -179.9753 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 284.2267999999998 AuxInfo=1/0/N:14,23,22,20,8,5,18,16,21,17,9,15,6,7,4,19,13,12,11,10,2,3,1/CRV:3.3,4.3,7.3,8.3,9.3,10.3,12.3,16.3,17.3,18.3,19.3,20.3/rA:47ONNCCCCCCC3C3C3C3CC3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s2s4;s3s4;s5;s2s8;s3;s3;s10;s11s12;s2;s10;s11;s12;s13;s1s15;s16;s17s19;s18s20;s1;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s14;s14;s14;s15;s16;s17;s18;s20;s21;s22;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.630393 0.000000 4.886543 4.952619 0.000000 5.871704 2.482800 2.471591 0.000000 4.927679 2.923321 2.966615 1.532629 0.000000 6.873538 1.470596 3.821896 1.537997 2.524235 0.000000 5.404800 3.828404 1.454544 1.527446 2.516912 2.523071 0.000000 5.982518 2.471969 4.394980 2.512255 1.524966 2.900822 3.865851 0.000000 6.964051 1.469000 5.229035 2.911058 2.521578 2.425483 4.307318 1.528667 0.000000 3.642788 5.741713 1.372080 3.336758 3.209306 4.713873 2.500814 4.660646 5.693701 0.000000 5.901008 5.713186 1.372201 3.336572 3.994466 4.669425 2.500936 5.253283 6.137243 2.263994 0.000000 4.166067 6.851777 2.225091 4.426513 4.312862 5.889959 3.632604 5.639692 6.814113 1.395031 2.277352 0.000000 5.566081 6.836559 2.225122 4.426322 4.709071 5.867444 3.632627 5.959750 7.053198 2.277400 1.394956 1.431291 0.000000 8.759992 1.463056 6.200114 3.782549 4.292965 2.410286 4.933199 3.771391 2.408489 7.033189 6.962876 8.197524 8.159376 0.000000 2.384020 5.877598 2.514052 3.751260 3.193906 4.926182 3.100374 4.583492 5.563436 1.399476 3.632384 2.452854 3.622102 7.096227 0.000000 7.275133 5.816126 2.514251 3.750746 4.753738 4.832353 3.100591 5.821069 6.515504 3.632463 1.399568 3.622147 2.452865 6.942368 4.962840 0.000000 3.665857 7.944162 3.551930 5.600585 5.197066 7.053790 4.879495 6.438065 7.708817 2.412068 3.674372 1.410687 2.616755 9.305749 2.827135 4.983482 0.000000 6.763539 7.912875 3.552098 5.600160 5.956767 7.009136 4.879663 7.088538 8.202666 3.674519 2.412124 2.616819 1.410791 9.225816 4.983532 2.827206 3.393712 0.000000 1.363159 7.114829 3.718907 5.071899 4.307290 6.263494 4.482692 5.532551 6.627279 2.392820 4.612759 2.802941 4.205764 8.347547 1.397411 6.003693 2.427083 5.404042 0.000000 8.200748 7.044152 3.719213 5.071119 5.975547 6.161343 4.483069 6.958682 7.735028 4.612918 2.392987 4.205809 2.802957 8.166200 6.003769 1.397596 5.403979 2.427005 6.869406 0.000000 2.381899 8.044613 4.116964 5.853585 5.181416 7.198001 5.206581 6.379104 7.613506 2.763751 4.631420 2.425695 3.823079 9.357429 2.428225 6.014431 1.399427 4.760536 1.392906 6.621818 0.000000 7.984455 7.988950 4.117207 5.852824 6.486895 7.119106 5.206825 7.517327 8.490646 4.631613 2.763872 3.823210 2.425837 9.213994 6.014531 2.428283 4.760611 1.399517 6.621922 1.392718 6.100853 0.000000 1.425778 6.997196 5.098534 5.565802 4.604914 6.288897 5.224393 5.555761 6.281144 4.097288 6.311834 4.984235 6.278183 7.970909 2.697876 7.603242 4.804830 7.592174 2.378208 8.694823 3.665926 8.692388 0.000000 6.571839 2.726322 2.698136 1.099665 2.143991 2.149941 2.149463 2.770439 3.296638 3.702066 3.116789 4.517730 4.229151 4.060005 4.393935 3.249125 5.756251 5.210352 5.644115 4.443016 6.220252 5.284803 6.429477 0.000000 4.282147 3.354417 3.290538 2.172236 1.095000 2.823671 2.739794 2.130911 2.796735 3.275967 4.526419 4.535448 5.170816 4.527229 2.823203 5.418136 5.272318 6.512971 3.898108 6.692784 4.997320 7.159456 3.720818 3.060388 0.000000 4.502610 3.886342 2.705035 2.189780 1.092992 3.485616 2.827876 2.120852 3.442667 2.665988 3.581460 3.541297 4.019374 5.305882 2.788169 4.506616 4.327846 5.224768 3.726868 5.588828 4.393072 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0 0 0 0 0 0 0 0 284.2267999999998 AuxInfo=1/0/N:14,23,22,20,8,5,18,16,21,17,9,15,6,7,4,19,13,12,11,10,2,3,1/CRV:3.3,4.3,7.3,8.3,9.3,10.3,12.3,16.3,17.3,18.3,19.3,20.3/rA:47ONNCCCCCCC3C3C3C3CC3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s2s4;s3s4;s5;s2s8;s3;s3;s10;s11s12;s2;s10;s11;s12;s13;s1s15;s16;s17s19;s18s20;s1;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s14;s14;s14;s15;s16;s17;s18;s20;s21;s22;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 8.363459 0.000000 5.019835 5.019103 0.000000 6.347551 2.498064 2.530836 0.000000 5.674587 2.934920 3.128790 1.546664 0.000000 7.406335 1.480157 3.861267 1.545695 2.530267 0.000000 5.604732 3.855524 1.467323 1.550402 2.578950 2.535071 0.000000 6.939696 2.490867 4.547442 2.536827 1.544809 2.926310 3.933970 0.000000 7.910763 1.482935 5.363002 2.942556 2.539113 2.455230 4.373711 1.541393 0.000000 3.737872 6.016252 1.409096 3.551714 3.607194 4.912533 2.573688 5.081435 6.079837 0.000000 6.016663 5.673497 1.411190 3.331722 4.076539 4.647543 2.547591 5.284415 6.155688 2.289637 0.000000 4.226611 7.111506 2.314739 4.637784 4.704611 6.084566 3.742097 6.052661 7.189622 1.436404 2.322778 0.000000 5.657767 6.932480 2.318650 4.535397 4.944473 5.953458 3.733789 6.164027 7.232724 2.325395 1.438849 1.456394 0.000000 9.553266 1.475362 6.274227 3.820990 4.339764 2.452227 4.983894 3.816929 2.456540 7.316879 6.919534 8.457169 8.244297 0.000000 2.490017 6.317362 2.547022 4.056232 3.742089 5.237933 3.179343 5.213816 6.156241 1.414380 3.672578 2.496523 3.681205 7.560750 0.000000 7.407922 5.588426 2.549899 3.631370 4.686376 4.686198 3.137032 5.646068 6.327654 3.670624 1.411156 3.673957 2.491217 6.700237 5.015974 0.000000 3.687589 8.301977 3.642155 5.863282 5.682371 7.308966 4.995445 6.993416 8.217111 2.458168 3.726367 1.416029 2.643825 9.668204 2.878888 5.041760 0.000000 6.842353 7.937193 3.646293 5.670712 6.141115 7.049474 4.979245 7.217449 8.304534 3.726596 2.462679 2.641967 1.414159 9.225054 5.046586 2.877418 3.421059 0.000000 1.407396 7.633572 3.769334 5.407535 4.913572 6.619841 4.577216 6.282579 7.335354 2.412383 4.655626 2.824217 4.250547 8.898452 1.414559 6.059095 2.455035 5.451758 0.000000 8.323294 6.797635 3.775869 4.970542 5.925571 6.017063 4.536596 6.775453 7.528985 4.659827 2.416617 4.252831 2.827585 7.882073 6.065838 1.412802 5.457758 2.464443 6.928876 0.000000 2.382079 8.528667 4.200240 6.181026 5.768261 7.535654 5.327956 7.092696 8.280281 2.808100 4.685724 2.438153 3.859067 9.862631 2.481764 6.077712 1.404231 4.794176 1.426515 6.681370 0.000000 8.083269 7.869725 4.200232 5.840149 6.551541 7.066900 5.291601 7.477801 8.426493 4.684957 2.805983 3.858800 2.436221 9.056792 6.081419 2.470489 4.799524 1.411975 6.677791 1.422652 6.146361 0.000000 1.462066 7.886167 5.329391 6.163190 5.435648 6.968018 5.530777 6.621641 7.372851 4.285367 6.539926 5.143378 6.480249 8.939721 2.873789 7.856793 4.905505 7.781584 2.453618 8.939221 3.725437 8.909490 0.000000 7.032323 2.723308 2.740117 1.108413 2.166552 2.153590 2.174641 2.773333 3.303037 3.893855 3.054555 4.699517 4.289142 4.055189 4.679646 3.028484 5.995031 5.221330 5.966080 4.242156 6.529940 5.191877 7.016919 0.000000 5.113556 3.350849 3.474901 2.179196 1.112046 2.804303 2.798294 2.180708 2.818632 3.707638 4.664157 4.974579 5.464759 4.571896 3.437834 5.424206 5.813812 6.768043 4.575466 6.724665 5.647008 7.304179 4.636252 3.084473 0.000000 5.129455 3.936430 2.825309 2.192956 1.105254 3.497459 2.835769 2.194264 3.504151 3.018324 3.651221 3.919365 4.249748 5.380398 3.248216 4.454291 4.800809 5.420103 4.262816 5.567813 4.942493 5.978033 5.150698 2.510245 1.783210 0.000000 7.037897 2.162316 4.165797 2.188113 2.818880 1.126409 2.751780 3.361131 2.765063 5.022833 5.186853 6.335335 6.421704 2.778403 5.067472 5.424435 7.459619 7.629796 6.422971 6.809418 7.495659 7.786677 6.410598 3.086654 2.629218 3.830045 0.000000 8.084080 2.106105 4.095092 2.188225 3.496122 1.107966 2.767781 3.925461 3.398772 5.313532 4.673193 6.397786 6.074498 2.627409 5.804289 4.444107 7.704753 7.061990 7.215280 5.722903 8.054763 6.904122 7.702895 2.480414 3.821700 4.348567 1.797124 0.000000 5.013607 4.195449 2.097543 2.189477 2.800010 2.831584 1.106091 4.218236 4.546856 2.691981 3.401282 4.054391 4.383254 5.208043 2.792960 4.158865 5.119348 5.719151 4.188005 5.536259 5.170374 6.189081 4.730687 3.092828 2.561390 3.143651 2.586510 3.198400 0.000000 6.474631 4.082617 2.097373 2.184995 3.524743 2.690463 1.108837 4.714968 4.917286 3.340885 2.739615 4.333605 4.059649 4.994751 4.061546 2.917114 5.647123 5.145017 5.427782 4.292505 6.097348 5.228169 6.398357 2.549394 3.774480 3.867125 2.970604 2.457714 1.777840 0.000000 7.565387 2.767747 4.702357 2.819006 2.180989 3.345333 4.265485 1.106674 2.168582 5.345886 5.151534 6.115389 6.009905 4.098220 5.722970 5.325901 7.109335 6.894040 6.770026 6.303242 7.397694 7.015372 7.418312 2.598944 3.094821 2.510659 4.051941 4.159768 4.789867 4.950174 0.000000 6.821396 3.442271 5.234800 3.503287 2.192531 3.922267 4.758360 1.106816 2.177305 5.516999 6.028643 6.450143 6.736611 4.624815 5.443785 6.531973 7.210999 7.801364 6.331978 7.618731 7.158014 8.188924 6.463251 3.797701 2.500480 2.551385 4.168466 4.967685 4.897048 5.639921 1.786795 0.000000 8.861048 2.108959 6.358102 3.935737 3.501580 3.397691 5.419882 2.186412 1.106151 7.080345 7.046433 8.120815 8.104027 2.638774 7.179570 7.114905 9.131872 9.095926 8.311621 8.228735 9.216433 9.143517 8.321039 4.104130 3.836529 4.350997 3.762825 4.204261 5.646048 5.917639 2.478699 2.533100 0.000000 7.605726 2.159416 5.662744 3.382402 2.834155 2.763880 4.587479 2.185148 1.124409 6.236145 6.648042 7.467093 7.692067 2.773664 6.070110 6.970182 8.407984 8.870615 7.207262 8.250595 8.293828 9.109414 6.882066 4.022170 2.653860 3.844070 2.596827 3.759076 4.485521 5.173568 3.094025 2.480397 1.795751 0.000000 10.324988 2.119912 7.115343 4.610138 4.935573 3.404403 5.907944 4.086951 2.688544 8.134965 7.688719 9.222259 8.977861 1.104757 8.386934 7.416847 10.414470 9.899094 9.686617 8.516701 10.621637 9.685009 9.716369 4.702202 5.241484 5.927905 3.793621 3.628156 6.182664 5.975220 4.227258 4.767229 2.391539 3.117384 0.000000 10.047640 2.121898 6.367710 4.086334 4.932726 2.685326 5.065583 4.606208 3.409832 7.538812 6.875077 8.623891 8.266249 1.104981 7.919100 6.470552 9.909129 9.164000 9.302932 7.592776 10.209380 8.859354 9.494868 4.190512 5.235653 5.925398 3.122801 2.379204 5.385971 4.834976 4.754962 5.520971 3.639664 3.789758 1.787549 0.000000 9.446776 2.177801 6.624095 4.252416 4.645722 2.797088 5.247774 4.244504 2.798868 7.561180 7.440079 8.808508 8.745373 1.120516 7.618135 7.360897 9.958153 9.825388 8.930941 8.621200 10.011673 9.761726 8.680655 4.728769 4.607721 5.741778 2.654708 3.057044 5.237724 5.287422 4.762662 4.916018 3.066623 2.647628 1.799360 1.800022 0.000000 2.781299 5.760155 2.872563 3.735912 3.369016 4.677943 2.968135 4.816429 5.560547 2.191987 4.203891 3.489402 4.514285 6.904227 1.092825 5.421805 3.971678 5.918523 2.194226 6.617254 3.477139 6.827357 2.569638 4.568179 2.787863 3.176888 4.315744 5.316810 2.271440 3.873491 5.499953 5.039073 6.610808 5.316972 7.754737 7.317380 6.835118 0.000000 7.902896 4.851779 2.885560 3.220773 4.515454 3.977164 2.927426 5.347356 5.783217 4.212616 2.195347 4.515543 3.490788 5.830349 5.431978 1.095062 5.921681 3.972429 6.622047 2.183072 6.834441 3.462458 8.167500 2.581814 5.256963 4.541747 4.786221 3.561817 3.984604 2.466440 5.045232 6.337473 6.542486 6.447392 6.560644 5.498225 6.518567 5.632903 0.000000 4.549761 9.188740 4.501590 6.755795 6.607424 8.232079 5.919011 7.848370 9.123182 3.459129 4.298911 2.186872 2.985993 10.572590 3.974217 5.477118 1.095387 3.302579 3.446771 5.623057 2.167913 4.712354 5.861964 6.763575 6.823043 5.674713 8.455016 8.579879 6.133593 6.496245 7.858394 8.056562 9.997950 9.380471 11.290072 10.779771 10.921888 5.067000 6.455863 0.000000 6.946246 8.917381 4.504575 6.618092 6.939311 8.042325 5.907928 8.014526 9.188433 4.297985 3.463516 2.984695 2.185934 10.238993 5.481186 3.973200 3.302330 1.095821 5.615243 3.457437 4.703750 2.180879 8.038971 6.208732 7.517283 6.119512 8.580206 8.108415 6.558677 6.141020 7.697292 8.500112 9.970502 9.727304 10.898738 10.218597 10.821801 6.453271 5.068179 2.837092 0.000000 9.386628 7.073624 4.700036 5.547781 6.611635 6.405129 5.253746 7.311926 7.932714 5.692456 3.413085 5.346683 3.923327 8.028759 7.085238 2.171057 6.550218 3.449894 7.998780 1.095874 7.776865 2.181365 9.952444 4.720452 7.460980 6.359464 7.273856 5.972391 6.289253 4.861387 6.752422 8.212584 8.547741 8.723494 8.603330 7.622654 8.838561 7.569833 2.505401 6.682547 4.352720 0.000000 2.541518 9.539509 5.293752 7.233504 6.726868 8.576660 6.406303 7.993775 9.210615 3.900802 5.735529 3.442259 4.805047 10.874651 3.450906 7.112174 2.186594 5.583716 2.167276 7.630474 1.093615 6.976313 4.001294 7.589208 6.552909 5.878046 8.496744 9.124508 6.196763 7.177856 8.310730 7.958813 10.121884 9.180960 11.615917 11.256180 10.993129 4.354018 7.901975 2.522874 5.315555 8.725204 0.000000 9.010648 8.812619 5.294892 6.877049 7.578664 8.072007 6.374736 8.429307 9.385500 5.728545 3.901303 4.792818 3.431026 9.970925 7.108684 3.453573 5.571672 2.175392 7.614400 2.180361 6.958666 1.095479 9.905580 6.166278 8.363635 6.983186 8.829985 7.865875 7.280238 6.267497 7.890476 9.126018 10.049138 10.114049 10.553548 9.732056 10.721690 7.890848 4.354771 5.302816 2.509846 2.499315 7.703447 0.000000 2.132465 7.087198 5.115973 5.547940 4.634308 6.312635 5.175322 5.689416 6.443079 4.216635 6.377358 5.204426 6.454668 8.152081 2.859867 7.638588 5.144220 7.790453 2.779267 8.777029 4.100489 8.845404 1.108273 6.415838 3.789663 4.408087 5.775068 7.150531 4.417330 6.132250 6.529011 5.447163 7.344848 5.934982 8.861068 8.791045 7.904348 2.358610 7.872529 6.141359 8.130321 9.757519 4.505588 9.865504 0.000000 2.132327 7.690593 5.109860 5.968405 5.486641 6.639702 5.161915 6.767473 7.353507 4.214309 6.371180 5.201753 6.449863 8.648465 2.859327 7.628596 5.142058 7.783684 2.776851 8.765174 4.098126 8.835360 1.108154 6.884940 4.643962 5.352829 5.993682 7.268544 4.245369 5.898916 7.593665 6.762618 8.361366 6.826640 9.507117 9.115084 8.331337 2.367370 7.862558 6.139122 8.124632 9.744053 4.503623 9.854835 1.810086 0.000000 2.047640 8.812593 6.426206 7.206381 6.404496 7.950160 6.615199 7.494069 8.212792 5.350634 7.619842 6.118605 7.494895 9.817433 3.947613 8.947876 5.721703 8.759932 3.331787 10.010046 4.429176 9.930328 1.100034 8.074532 5.559336 6.128023 7.334070 8.709402 5.784566 7.472198 8.323169 7.229016 9.115391 7.643284 10.565007 10.416022 9.490034 3.662988 9.267509 6.597065 8.944902 11.032630 4.462011 10.905432 1.804732 1.804795 0.000000 0.2894820 0.1864278 0.1227771 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= 267 267 267 267 271 MxSgAt= 47 MxSgA2= 47. 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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= 17391 NPrTT= 88126 LenC2= 15110 LenP2D= 47198. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 278 RedAO= T EigKep= 3.68D-04 NBF= 278 NBsUse= 278 1.00D-06 EigRej= -1.00D+00 NBFU= 278 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= 267 268 268 268 268 MxSgAt= 47 MxSgA2= 47. 1 Closed 1 0 1 -959.562108918346 -959.681555694966 -0.119446776620 -959.900607026990 -0.219051332025 -959.907446311645 -0.006839284655 -959.939210250053 -0.031763938408 -959.940844222153 -0.001633972099 -959.940932454883 -0.000088232731 -959.940957210927 -0.000024756044 -959.940825845867 0.000131365060 -959.940825332269 0.000000513598 -959.940826575175 -0.000001242906 -959.940826825120 -0.000000249945 -959.940826856634 -0.000000031514 -959.940826857473 -0.000000000839 -959.940826857679 -0.000000000206 -959.940826857710 -0.000000000031 -959.940826858 16 9.565948097341e+02 -6.079753031368e+03 2.239547432890e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=763115439. IVT= 254388 IEndB= 254388 NGot= 4160749568 MDV= 3408492810 LenX= 3408492810 LenY= 3408415085 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= 38781 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.41325932e+00 -3.25047761e-01 -6.00900741e-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 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.015478613 -0.030493315 0.007521270 0.001798710 0.005420011 0.001827669 0.040776606 -0.002063213 -0.022743829 0.002960728 -0.004977553 -0.000701521 0.007527528 0.003471643 0.009093699 -0.007534549 0.008238318 0.009300685 -0.002839856 0.004144593 -0.002967502 0.003245822 0.000111193 0.001998717 -0.004750102 0.004875429 0.012534555 0.003508849 -0.011588090 -0.002130792 0.009553142 0.014711374 -0.003486384 -0.031978636 -0.011139016 0.014826429 -0.035131637 0.011828168 0.015226810 0.002263838 0.009963713 0.004539491 0.003363518 0.013910039 -0.007334321 0.006596888 0.001554940 -0.002762759 0.000885690 0.002135099 -0.000537112 -0.003409885 -0.006646478 0.001695599 0.018000991 0.015584631 -0.009233171 0.012573811 0.010626470 -0.006120024 -0.024678196 0.000253383 0.011517201 -0.017354458 -0.001893583 0.007643094 0.009022077 -0.017942702 -0.003656839 0.000142113 0.005038662 0.002490345 -0.001819303 -0.006409541 -0.006271125 -0.008518902 -0.001387370 -0.002137111 0.000547003 -0.012654134 -0.010772835 0.002938166 0.005777415 -0.003084654 0.003284945 -0.006698785 -0.002965234 0.001767632 0.006482984 -0.004070746 0.000890908 0.005320168 0.003485450 0.001100769 -0.006245786 0.003955763 0.006872938 0.002396535 0.001541993 0.002540074 -0.013188546 -0.008924257 0.003675636 -0.001143858 0.005077486 -0.001281801 0.004980648 -0.004044723 0.005165570 -0.010416539 -0.009797146 0.005029811 -0.003916511 -0.001067383 0.006305960 0.001745758 -0.002587801 -0.005402353 0.000829899 0.002261958 -0.005661958 -0.002444431 0.002527798 0.001545567 0.005922534 -0.000795764 -0.000940188 -0.005659067 0.000696037 -0.004144922 0.004025784 0.001780678 0.006741083 0.006779356 0.001393218 0.003546786 0.006273507 -0.006316779 -0.003247800 -0.005493737 0.001573866 0.040776606 0.009379660 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -959.964291717369 -959.964299548545 -0.000007831176 -959.964299497008 0.000000051538 -959.964299589336 -0.000000092328 -959.964299592640 -0.000000003304 -959.964299593883 -0.000000001244 -959.964299593984 -0.000000000100 -959.964299593988 -0.000000000004 -959.964299594 8 9.550394853858e+02 -5.986482915042e+03 2.193941594035e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=763115439. IVT= 254388 IEndB= 254388 NGot= 4160749568 MDV= 3408492810 LenX= 3408492810 LenY= 3408415085 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= 38781 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.788992 -14.039641 -13.989643 -9.960718 -9.950043 -9.943109 -9.940115 -9.933509 -9.922388 -9.917103 -9.911758 -9.906285 -9.903397 -9.902648 -9.901350 -9.900361 -9.898588 -9.897945 -9.897778 -9.892924 -9.892749 -9.892581 -9.891574 -0.964021 -0.900505 -0.842895 -0.772268 -0.763363 -0.735732 -0.708150 -0.691042 -0.680287 -0.664005 -0.660943 -0.630100 -0.624822 -0.614487 -0.565524 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1.812750 22.277102 22.461328 22.473517 22.513202 22.543039 22.571862 22.585907 22.588854 22.595215 22.623508 22.632767 22.636600 22.675701 22.685921 22.695701 22.699971 22.740361 22.747292 22.791743 22.827258 31.542767 31.574435 41.568259 29.116426 22.044926 22.049358 15.957105 15.958324 15.957511 15.953111 15.953065 15.957774 15.958580 15.957453 15.957325 15.953287 15.954877 15.952097 15.954718 15.951939 15.956328 15.955054 15.957510 15.956241 15.954756 15.957416 2.537361 1.796817 1.700701 1.554643 1.528323 1.471318 1.527466 1.514695 1.629775 1.617176 1.646067 1.631648 1.505865 1.653382 1.512659 1.407660 1.551008 1.593004 1.395390 1.490908 1.189565 1.535718 1.226219 1.392361 1.076842 1.571321 1.185364 1.158227 1.169949 1.225242 1.136205 1.290948 1.254539 1.154354 1.258440 1.306418 1.279604 1.437570 1.207225 1.177355 1.108433 1.276797 1.338046 1.232733 1.259860 1.354520 1.229940 1.545933 1.437013 1.199071 1.236789 1.807666 1.642198 1.395334 1.350239 1.417681 1.180960 1.513185 1.518403 1.650429 1.467945 1.479115 1.592878 1.609072 1.829252 1.295623 1.212909 1.138218 1.145283 1.463617 1.239592 1.553349 1.390656 1.406378 1.248264 1.222834 1.173349 1.243338 1.181412 1.159523 1.358333 1.728510 1.288242 1.273685 1.329639 1.458122 1.307327 1.214255 1.272952 1.508862 1.333963 1.516752 1.418974 1.192694 1.283919 1.360728 1.609603 1.434111 1.504055 1.443768 1.372507 1.260358 1.408965 1.243560 1.510044 1.259851 1.472841 1.485710 1.873219 1.300648 1.481030 1.590560 1.605425 1.500723 1.728813 1.518280 1.716879 1.675670 1.821428 1.596375 1.804530 1.817870 1.531874 1.508045 1.720847 1.466055 1.424602 2.002752 1.814654 1.612510 1.956777 1.945395 1.405130 2.035518 1.834875 1.822837 2.057013 1.600935 1.909613 2.188125 1.816028 2.131453 2.082586 1.979615 1.738853 1.917181 2.099702 1.861419 2.134074 2.014933 2.136190 1.948143 2.214222 1.921346 2.039621 1.905110 2.046319 2.180415 1.893099 2.037505 2.104970 2.138927 1.980301 2.380767 2.293400 1.928622 2.835579 2.135289 2.632780 2.769421 2.540163 2.168326 2.674138 2.942123 2.391748 2.451345 2.489043 2.600057 2.276966 2.640879 2.658926 2.293324 2.487240 2.660084 2.762652 2.872490 2.859965 2.912436 2.971759 2.722781 2.889296 2.890557 2.992164 2.907348 2.962181 2.937946 2.813699 2.840752 2.642983 2.800223 2.679135 2.597600 2.684934 2.858761 2.779053 2.830229 2.732407 2.633553 2.835574 2.654615 2.791354 2.668098 2.748689 2.758865 2.825712 2.810264 2.696857 2.798810 2.888670 2.827050 2.834465 2.806172 2.950128 3.030937 2.876611 2.895581 2.945052 2.945848 3.255744 4.000863 3.975586 5.371600 57.410135 57.407148 57.408784 57.390884 57.406973 57.400251 57.409079 57.404883 57.400657 57.397400 57.402601 57.410285 57.404149 57.378750 57.396891 57.390270 57.400855 57.395616 57.386795 57.382723 80.072498 80.071344 105.840981 9.550394853858D+02 PT3882.400S 2017-05-17T05:24:26.000+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 O N N C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H -0.229492 -0.027233 -0.174028 0.018319 -0.439178 -0.483436 -0.586318 -0.435156 -0.396116 0.240269 0.188200 0.169383 0.193899 -0.639657 -0.523452 -0.370816 -0.392677 -0.418211 0.325568 -0.238412 -0.378389 -0.257236 -0.563134 0.262131 0.174492 0.265470 0.182358 0.223270 0.241889 0.228571 0.218048 0.198868 0.224025 0.175735 0.230307 0.228838 0.189295 0.264119 0.238789 0.240382 0.234874 0.226596 0.248837 0.226612 0.220566 0.220549 0.252687 0.00000 -9.94311 -9.94011 -9.93351 -9.92239 -9.91710 -9.91176 -9.90628 -9.90340 -9.90265 -9.90135 -9.90036 -9.89859 -9.89795 -9.89778 -9.89292 -9.89275 -9.89258 -9.89157 -0.96402 -0.90051 -0.84290 -0.77227 -0.76336 -0.73573 -0.70815 -0.69104 -0.68029 -0.66400 -0.66094 -0.63010 -0.62482 -0.61449 -0.56552 -0.55784 -0.54936 -0.54350 -0.51857 -0.51287 -0.49620 -0.47629 -0.46493 -0.44722 -0.43990 -0.43046 -0.41854 -0.41211 -0.41006 -0.40721 -0.39938 -0.39681 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0.50251 0.51086 0.52283 0.53163 0.54653 0.56189 0.57143 0.57733 0.58281 0.59981 0.60292 0.61074 0.62227 0.62582 0.64098 0.65320 0.66079 0.67867 0.68191 0.72281 0.75111 0.75712 0.77814 0.79635 0.79799 0.80613 0.82098 0.82814 0.85180 0.85800 0.86485 0.87680 0.89662 0.91977 0.93851 0.94516 0.95262 0.96635 0.97518 0.98385 0.99829 1.00541 1.01180 1.02067 1.02908 1.03545 1.03770 1.05121 1.05514 1.08550 1.09409 1.09986 1.12480 1.12751 1.13443 1.14937 1.15425 1.16513 1.17517 1.17795 1.18277 1.18908 1.20092 1.21791 1.22479 1.24098 1.26267 1.27022 1.30270 1.31796 1.34134 1.38250 1.43192 1.46208 1.48549 1.51684 1.54094 1.60897 1.81275 22.27710 22.46133 22.47352 22.51320 22.54304 22.57186 22.58591 22.58885 22.59522 22.62351 22.63277 22.63660 22.67570 22.68592 22.69570 22.69997 22.74036 22.74729 22.79174 22.82726 31.54277 31.57444 41.56826 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 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S 1.13233 0.85935 0.94567 0.90262 1.11250 1.03835 1.27710 0.29060 0.25856 0.44651 1.15940 0.83089 0.83249 0.74259 0.91781 1.10587 0.98656 0.07037 0.25449 0.14916 1.15911 0.83105 0.81352 0.73927 0.99361 0.96284 1.14401 0.13760 0.07857 0.36775 1.17432 0.81404 0.72485 0.55229 0.85099 0.90291 0.86779 -0.02041 0.09852 0.03306 1.17429 0.81420 0.72254 0.62812 0.90302 0.87478 0.88235 0.17617 0.12002 0.13452 1.17434 0.81414 0.72760 0.65752 0.84032 0.92855 0.85718 0.05082 0.26608 0.12856 1.17429 0.81415 0.72661 0.70265 0.78440 0.96199 0.89709 0.06982 0.25987 0.13939 1.17428 0.81420 0.72277 0.63350 0.85203 0.92503 0.88434 0.05537 0.19317 0.15149 1.17436 0.81421 0.73181 0.62535 0.91014 0.84465 0.86746 0.13465 0.14718 0.12587 1.17433 0.81376 0.75829 0.35819 0.87465 0.88679 0.82726 -0.04709 -0.07322 0.16069 1.17433 0.81382 0.75975 0.34141 0.88066 0.88470 0.82889 0.01128 -0.06541 0.18012 1.17424 0.81381 0.74387 0.45922 0.89326 0.90847 0.84188 -0.07938 -0.11751 0.18585 1.17428 0.81379 0.74752 0.44776 0.89416 0.91280 0.82484 -0.06813 -0.12204 0.17906 1.17430 0.81430 0.73496 0.68371 0.83206 0.92843 0.91498 0.12625 0.20919 0.20350 1.17420 0.81407 0.73427 0.54764 0.91632 0.89762 0.85789 0.17668 0.09556 0.29925 1.17431 0.81410 0.74531 0.53177 0.91929 0.90353 0.81544 0.16360 0.02793 0.25331 1.17437 0.81403 0.74931 0.55605 0.91563 0.91629 0.78336 0.16804 0.06700 0.23566 1.17436 0.81404 0.74892 0.55702 0.91352 0.91519 0.78772 0.18979 0.06786 0.23747 1.17448 0.81396 0.77403 0.33993 0.93549 0.75746 0.82792 -0.08725 -0.02065 0.16094 1.17441 0.81414 0.75272 0.54472 0.88827 0.93132 0.78178 0.01213 0.12683 0.21546 1.17432 0.81412 0.74550 0.54926 0.88854 0.92862 0.81629 0.12908 0.09509 0.23793 1.17439 0.81417 0.75123 0.52671 0.89610 0.91866 0.79477 0.08034 0.06234 0.23449 1.17435 0.81432 0.74806 0.68589 0.76996 0.93762 0.92811 0.09599 0.21231 0.16982 0.51434 0.23387 0.51285 0.31671 0.51438 0.23730 0.50938 0.32334 0.51664 0.26868 0.51504 0.26048 0.51315 0.26437 0.51186 0.27462 0.51338 0.28978 0.51685 0.26797 0.51008 0.32094 0.51310 0.26174 0.51337 0.26290 0.50879 0.30527 0.51516 0.23810 0.51632 0.24683 0.51591 0.24688 0.51627 0.25048 0.51625 0.26351 0.51160 0.24092 0.51624 0.26273 0.51186 0.27101 0.51187 0.26973 0.51308 0.24111 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 O N N C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H -0.263587 -0.049618 -0.227323 0.001647 -0.430008 -0.445119 -0.530253 -0.406184 -0.375683 0.266349 0.190466 0.176286 0.195951 -0.621665 -0.513492 -0.348583 -0.379752 -0.405918 0.323701 -0.241787 -0.378754 -0.253199 -0.536441 0.251789 0.170441 0.248318 0.167279 0.214679 0.224477 0.222478 0.213515 0.196843 0.215186 0.168982 0.225166 0.223732 0.185942 0.246740 0.236854 0.237216 0.233252 0.220240 0.247481 0.221031 0.217129 0.218397 0.245804 0.00000 1.48724031e+00 -3.72122211e-01 -5.19718174e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 3.7802 -0.9458 -1.3210 4.1145 -129.9492 -131.3356 -138.8745 -7.7774 -7.2283 1.6954 3.4373 2.0508 -5.4881 -7.7774 -7.2283 1.6954 -43.6053 5.5064 3.7789 7.9136 20.0549 25.9173 -0.6125 -2.1565 -20.1907 -10.2087 -6405.3828 -4096.9033 -670.6919 -288.6086 -127.4933 -489.5370 -5.4534 -9.9832 -103.7909 -1943.2774 -1257.9684 -872.6035 -57.1111 -72.2248 -90.0838 0 -959.9642996 6.571E-9 1.095E-5 2.5555218,1.5247233,-4.080245,-5.7823118,-5.3740368,1.2604943 C01 [X(C20H24N2O1)] 1.4872403 -0.3721222 -0.5197182 @ 0.000021407 0.000006013 0.000017398 0.000009993 -0.000003154 -0.000000436 0.000013651 -0.000026212 -0.000000553 0.000001741 -0.000023398 0.000005579 0.000017924 0.000015900 -0.000005569 -0.000011386 0.000020487 0.000001313 0.000005654 0.000005446 -0.000008042 0.000007722 0.000009240 0.000009076 -0.000015742 0.000014141 0.000005954 0.000000780 -0.000015991 0.000002296 0.000001792 0.000034601 -0.000013417 -0.000030231 -0.000010256 0.000018789 -0.000014574 0.000009791 0.000005325 0.000000475 0.000018073 0.000001994 0.000008599 0.000033706 -0.000001501 -0.000006528 -0.000018881 -0.000001317 0.000027542 0.000007952 -0.000001535 0.000012211 -0.000009810 -0.000008055 0.000004966 -0.000029567 -0.000016674 -0.000004156 0.000002037 -0.000000596 -0.000016701 -0.000001750 0.000002775 -0.000007922 0.000001895 0.000005834 -0.000039406 -0.000029693 0.000007773 -0.000006282 0.000008957 0.000003861 -0.000001670 -0.000000128 0.000000823 -0.000009665 -0.000005327 -0.000001278 0.000000605 -0.000008185 -0.000006034 0.000002929 -0.000000210 -0.000000439 -0.000011361 -0.000002147 -0.000001384 0.000001833 -0.000002831 0.000000349 -0.000004723 0.000000128 -0.000009867 0.000007486 0.000000935 -0.000002519 0.000003350 0.000006083 -0.000001863 0.000002318 -0.000007015 -0.000005049 -0.000003720 -0.000001050 -0.000000041 -0.000005800 -0.000000655 -0.000004290 0.000003594 -0.000002268 -0.000004421 0.000000431 -0.000008171 0.000003410 0.000000104 -0.000000199 0.000001308 -0.000003337 -0.000004732 0.000000817 -0.000001838 -0.000005304 0.000002109 -0.000004901 -0.000000598 -0.000000548 0.000007417 -0.000004604 0.000002217 -0.000000014 -0.000000090 -0.000005070 0.000016312 0.000007194 -0.000001710 0.000016064 0.000012425 -0.000001012 0.000003054 0.000007222 0.000004218 284.2267999999998 AuxInfo=1/0/N:14,23,22,20,8,5,18,16,21,17,9,15,6,7,4,19,13,12,11,10,2,3,1/CRV:3.3,4.3,7.3,8.3,9.3,10.3,12.3,16.3,17.3,18.3,19.3,20.3/rA:47ONNCCCCCCC3C3C3C3CC3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s2s4;s3s4;s5;s2s8;s3;s3;s10;s11s12;s2;s10;s11;s12;s13;s1s15;s16;s17s19;s18s20;s1;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s14;s14;s14;s15;s16;s17;s18;s20;s21;s22;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2124 CBGUSER 000049537 EM64L-G09RevD.01 17-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 135 C1[X(C20H24N2O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 284.2267999999998 0 1 AuxInfo=1/0/N:14,23,22,20,8,5,18,16,21,17,9,15,6,7,4,19,13,12,11,10,2,3,1/CRV:3.3,4.3,7.3,8.3,9.3,10.3,12.3,16.3,17.3,18.3,19.3,20.3/rA:47ONNCCCCCCC3C3C3C3CC3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s2s4;s3s4;s5;s2s8;s3;s3;s10;s11s12;s2;s10;s11;s12;s13;s1s15;s16;s17s19;s18s20;s1;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s14;s14;s14;s15;s16;s17;s18;s20;s21;s22;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-3332.inp" -scrdir="/scratch/" chk=000049537-Freq.chk nprocshared=8 mem=31GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000049537 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 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 (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| 0.000613 0.000094 0.086409 0.025230 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -3.583743e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1877.5375375408 278 648 278 83 83 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 47 47 47 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 0 284.2267999999998 AuxInfo=1/0/N:14,23,22,20,8,5,18,16,21,17,9,15,6,7,4,19,13,12,11,10,2,3,1/CRV:3.3,4.3,7.3,8.3,9.3,10.3,12.3,16.3,17.3,18.3,19.3,20.3/rA:47ONNCCCCCCC3C3C3C3CC3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s2s4;s3s4;s5;s2s8;s3;s3;s10;s11s12;s2;s10;s11;s12;s13;s1s15;s16;s17s19;s18s20;s1;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s14;s14;s14;s15;s16;s17;s18;s20;s21;s22;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 8.363459 0.000000 5.019835 5.019103 0.000000 6.347551 2.498064 2.530836 0.000000 5.674587 2.934920 3.128790 1.546665 0.000000 7.406335 1.480156 3.861267 1.545695 2.530267 0.000000 5.604732 3.855524 1.467324 1.550401 2.578950 2.535071 0.000000 6.939696 2.490867 4.547442 2.536827 1.544809 2.926310 3.933970 0.000000 7.910764 1.482936 5.363002 2.942557 2.539114 2.455229 4.373711 1.541392 0.000000 3.737873 6.016252 1.409096 3.551713 3.607194 4.912533 2.573688 5.081435 6.079837 0.000000 6.016664 5.673497 1.411189 3.331722 4.076539 4.647543 2.547592 5.284415 6.155687 2.289637 0.000000 4.226611 7.111505 2.314738 4.637783 4.704610 6.084566 3.742098 6.052661 7.189622 1.436404 2.322778 0.000000 5.657768 6.932480 2.318650 4.535397 4.944473 5.953458 3.733789 6.164027 7.232724 2.325395 1.438849 1.456394 0.000000 9.553266 1.475362 6.274227 3.820990 4.339764 2.452227 4.983894 3.816929 2.456540 7.316879 6.919535 8.457169 8.244298 0.000000 2.490018 6.317362 2.547022 4.056232 3.742088 5.237932 3.179342 5.213816 6.156240 1.414380 3.672577 2.496523 3.681205 7.560750 0.000000 7.407922 5.588426 2.549898 3.631369 4.686376 4.686198 3.137032 5.646068 6.327654 3.670624 1.411156 3.673957 2.491217 6.700237 5.015973 0.000000 3.687589 8.301977 3.642155 5.863282 5.682371 7.308966 4.995445 6.993417 8.217111 2.458168 3.726367 1.416029 2.643826 9.668204 2.878888 5.041760 0.000000 6.842353 7.937193 3.646293 5.670712 6.141115 7.049474 4.979245 7.217450 8.304534 3.726595 2.462679 2.641967 1.414159 9.225054 5.046586 2.877418 3.421059 0.000000 1.407396 7.633572 3.769334 5.407535 4.913572 6.619841 4.577216 6.282579 7.335354 2.412383 4.655626 2.824216 4.250547 8.898453 1.414560 6.059094 2.455035 5.451757 0.000000 8.323295 6.797635 3.775869 4.970543 5.925571 6.017063 4.536597 6.775454 7.528986 4.659827 2.416617 4.252831 2.827585 7.882074 6.065838 1.412803 5.457759 2.464444 6.928876 0.000000 2.382080 8.528666 4.200240 6.181026 5.768261 7.535653 5.327956 7.092696 8.280281 2.808100 4.685724 2.438152 3.859067 9.862631 2.481765 6.077711 1.404230 4.794175 1.426515 6.681369 0.000000 8.083269 7.869725 4.200231 5.840149 6.551540 7.066900 5.291601 7.477802 8.426493 4.684957 2.805983 3.858800 2.436221 9.056793 6.081419 2.470489 4.799524 1.411976 6.677790 1.422652 6.146361 0.000000 1.462066 7.886167 5.329392 6.163190 5.435648 6.968018 5.530777 6.621642 7.372851 4.285367 6.539926 5.143377 6.480250 8.939721 2.873790 7.856792 4.905505 7.781584 2.453618 8.939222 3.725438 8.909490 0.000000 7.032323 2.723308 2.740117 1.108413 2.166552 2.153590 2.174642 2.773334 3.303037 3.893855 3.054555 4.699517 4.289142 4.055190 4.679646 3.028484 5.995032 5.221330 5.966081 4.242156 6.529940 5.191877 7.016919 0.000000 5.113556 3.350849 3.474901 2.179197 1.112046 2.804303 2.798294 2.180709 2.818633 3.707638 4.664157 4.974578 5.464759 4.571896 3.437833 5.424206 5.813811 6.768042 4.575466 6.724665 5.647007 7.304179 4.636252 3.084473 0.000000 5.129455 3.936430 2.825309 2.192956 1.105254 3.497459 2.835769 2.194264 3.504151 3.018324 3.651221 3.919364 4.249748 5.380398 3.248216 4.454291 4.800809 5.420103 4.262816 5.567814 4.942493 5.978033 5.150698 2.510246 1.783209 0.000000 7.037897 2.162316 4.165798 2.188114 2.818880 1.126409 2.751780 3.361131 2.765063 5.022834 5.186853 6.335336 6.421704 2.778403 5.067472 5.424435 7.459620 7.629796 6.422972 6.809418 7.495659 7.786677 6.410598 3.086654 2.629219 3.830046 0.000000 8.084080 2.106104 4.095093 2.188225 3.496122 1.107966 2.767782 3.925461 3.398772 5.313532 4.673193 6.397787 6.074499 2.627410 5.804289 4.444107 7.704754 7.061991 7.215281 5.722904 8.054763 6.904122 7.702895 2.480414 3.821701 4.348567 1.797124 0.000000 5.013607 4.195449 2.097543 2.189477 2.800010 2.831585 1.106092 4.218236 4.546856 2.691981 3.401282 4.054390 4.383254 5.208043 2.792959 4.158865 5.119347 5.719151 4.188005 5.536260 5.170374 6.189081 4.730686 3.092829 2.561391 3.143651 2.586511 3.198401 0.000000 6.474631 4.082617 2.097373 2.184995 3.524743 2.690463 1.108837 4.714968 4.917285 3.340885 2.739615 4.333605 4.059649 4.994752 4.061546 2.917113 5.647123 5.145018 5.427782 4.292506 6.097347 5.228169 6.398356 2.549394 3.774480 3.867125 2.970604 2.457714 1.777841 0.000000 7.565386 2.767747 4.702356 2.819006 2.180989 3.345333 4.265484 1.106674 2.168582 5.345886 5.151533 6.115388 6.009904 4.098220 5.722969 5.325900 7.109335 6.894040 6.770026 6.303242 7.397693 7.015372 7.418312 2.598944 3.094821 2.510659 4.051941 4.159768 4.789867 4.950174 0.000000 6.821397 3.442272 5.234800 3.503288 2.192532 3.922267 4.758361 1.106816 2.177305 5.516999 6.028644 6.450144 6.736611 4.624814 5.443785 6.531973 7.211000 7.801365 6.331979 7.618732 7.158014 8.188925 6.463252 3.797701 2.500480 2.551385 4.168467 4.967686 4.897049 5.639921 1.786794 0.000000 8.861049 2.108960 6.358103 3.935738 3.501581 3.397691 5.419882 2.186412 1.106152 7.080345 7.046433 8.120815 8.104028 2.638774 7.179570 7.114906 9.131873 9.095927 8.311622 8.228736 9.216433 9.143518 8.321039 4.104131 3.836529 4.350998 3.762825 4.204262 5.646049 5.917639 2.478699 2.533100 0.000000 7.605726 2.159416 5.662744 3.382402 2.834155 2.763880 4.587479 2.185148 1.124409 6.236145 6.648042 7.467093 7.692067 2.773663 6.070110 6.970182 8.407984 8.870614 7.207263 8.250595 8.293828 9.109414 6.882066 4.022170 2.653861 3.844070 2.596827 3.759076 4.485522 5.173568 3.094025 2.480397 1.795750 0.000000 10.324988 2.119912 7.115343 4.610139 4.935573 3.404403 5.907944 4.086951 2.688543 8.134965 7.688719 9.222259 8.977861 1.104757 8.386934 7.416847 10.414470 9.899094 9.686617 8.516701 10.621636 9.685010 9.716369 4.702202 5.241484 5.927905 3.793620 3.628156 6.182664 5.975220 4.227258 4.767228 2.391538 3.117383 0.000000 10.047640 2.121898 6.367710 4.086334 4.932726 2.685326 5.065583 4.606208 3.409832 7.538813 6.875077 8.623891 8.266249 1.104981 7.919100 6.470552 9.909129 9.164000 9.302932 7.592777 10.209380 8.859355 9.494868 4.190512 5.235653 5.925398 3.122800 2.379204 5.385971 4.834976 4.754962 5.520971 3.639664 3.789758 1.787549 0.000000 9.446775 2.177801 6.624095 4.252416 4.645722 2.797088 5.247773 4.244504 2.798868 7.561179 7.440079 8.808508 8.745373 1.120516 7.618135 7.360897 9.958153 9.825388 8.930941 8.621201 10.011672 9.761726 8.680655 4.728769 4.607721 5.741778 2.654707 3.057044 5.237724 5.287422 4.762662 4.916017 3.066623 2.647628 1.799360 1.800022 0.000000 2.781299 5.760155 2.872564 3.735912 3.369015 4.677943 2.968135 4.816429 5.560547 2.191988 4.203892 3.489403 4.514285 6.904227 1.092825 5.421805 3.971678 5.918524 2.194226 6.617255 3.477139 6.827357 2.569637 4.568180 2.787862 3.176888 4.315745 5.316810 2.271440 3.873492 5.499953 5.039073 6.610808 5.316972 7.754736 7.317380 6.835118 0.000000 7.902896 4.851779 2.885559 3.220772 4.515454 3.977165 2.927426 5.347356 5.783217 4.212616 2.195347 4.515543 3.490788 5.830350 5.431977 1.095062 5.921681 3.972429 6.622046 2.183072 6.834441 3.462457 8.167499 2.581814 5.256963 4.541747 4.786221 3.561817 3.984604 2.466440 5.045231 6.337473 6.542487 6.447392 6.560644 5.498226 6.518568 5.632903 0.000000 4.549762 9.188740 4.501590 6.755794 6.607424 8.232080 5.919012 7.848370 9.123182 3.459130 4.298911 2.186872 2.985993 10.572591 3.974218 5.477118 1.095387 3.302579 3.446771 5.623057 2.167912 4.712354 5.861965 6.763575 6.823043 5.674713 8.455017 8.579880 6.133593 6.496245 7.858394 8.056563 9.997951 9.380472 11.290072 10.779771 10.921888 5.067000 6.455863 0.000000 6.946246 8.917381 4.504574 6.618091 6.939310 8.042325 5.907928 8.014526 9.188432 4.297985 3.463516 2.984695 2.185934 10.238993 5.481185 3.973199 3.302330 1.095821 5.615243 3.457436 4.703749 2.180878 8.038971 6.208732 7.517283 6.119512 8.580206 8.108416 6.558676 6.141020 7.697291 8.500113 9.970503 9.727304 10.898738 10.218597 10.821801 6.453271 5.068179 2.837092 0.000000 9.386628 7.073623 4.700035 5.547781 6.611634 6.405130 5.253746 7.311926 7.932713 5.692455 3.413084 5.346682 3.923326 8.028760 7.085237 2.171057 6.550217 3.449894 7.998780 1.095874 7.776864 2.181365 9.952444 4.720452 7.460980 6.359464 7.273856 5.972392 6.289253 4.861387 6.752422 8.212585 8.547742 8.723494 8.603331 7.622655 8.838561 7.569833 2.505401 6.682546 4.352719 0.000000 2.541517 9.539508 5.293752 7.233503 6.726868 8.576660 6.406303 7.993776 9.210615 3.900802 5.735529 3.442259 4.805048 10.874651 3.450906 7.112174 2.186594 5.583715 2.167276 7.630474 1.093615 6.976313 4.001294 7.589208 6.552908 5.878045 8.496745 9.124508 6.196762 7.177856 8.310729 7.958814 10.121885 9.180959 11.615917 11.256180 10.993128 4.354017 7.901975 2.522875 5.315555 8.725204 0.000000 9.010647 8.812618 5.294891 6.877049 7.578663 8.072007 6.374736 8.429306 9.385499 5.728544 3.901303 4.792818 3.431025 9.970925 7.108684 3.453573 5.571671 2.175392 7.614399 2.180360 6.958665 1.095479 9.905580 6.166277 8.363635 6.983186 8.829985 7.865874 7.280238 6.267497 7.890475 9.126018 10.049138 10.114048 10.553548 9.732056 10.721690 7.890847 4.354770 5.302815 2.509845 2.499315 7.703447 0.000000 2.132465 7.087198 5.115973 5.547940 4.634307 6.312635 5.175322 5.689416 6.443079 4.216635 6.377358 5.204426 6.454669 8.152080 2.859867 7.638587 5.144220 7.790452 2.779268 8.777029 4.100489 8.845404 1.108273 6.415838 3.789663 4.408086 5.775068 7.150531 4.417330 6.132249 6.529011 5.447164 7.344848 5.934982 8.861067 8.791045 7.904347 2.358609 7.872529 6.141360 8.130321 9.757519 4.505587 9.865503 0.000000 2.132327 7.690593 5.109860 5.968405 5.486641 6.639702 5.161915 6.767473 7.353507 4.214309 6.371180 5.201752 6.449863 8.648465 2.859327 7.628595 5.142058 7.783683 2.776851 8.765174 4.098126 8.835359 1.108154 6.884940 4.643962 5.352829 5.993682 7.268545 4.245369 5.898915 7.593665 6.762619 8.361366 6.826640 9.507117 9.115084 8.331337 2.367370 7.862558 6.139122 8.124631 9.744053 4.503622 9.854834 1.810087 0.000000 2.047640 8.812592 6.426207 7.206381 6.404496 7.950160 6.615199 7.494069 8.212792 5.350634 7.619842 6.118605 7.494895 9.817433 3.947614 8.947875 5.721702 8.759932 3.331788 10.010046 4.429176 9.930328 1.100034 8.074532 5.559336 6.128023 7.334070 8.709403 5.784565 7.472198 8.323169 7.229017 9.115391 7.643284 10.565006 10.416022 9.490034 3.662988 9.267508 6.597065 8.944902 11.032630 4.462010 10.905432 1.804732 1.804795 0.000000 C20H24N2O 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 0 284.2267999999998 AuxInfo=1/0/N:14,23,22,20,8,5,18,16,21,17,9,15,6,7,4,19,13,12,11,10,2,3,1/CRV:3.3,4.3,7.3,8.3,9.3,10.3,12.3,16.3,17.3,18.3,19.3,20.3/rA:47ONNCCCCCCC3C3C3C3CC3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s2s4;s3s4;s5;s2s8;s3;s3;s10;s11s12;s2;s10;s11;s12;s13;s1s15;s16;s17s19;s18s20;s1;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s14;s14;s14;s15;s16;s17;s18;s20;s21;s22;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2894820 0.1864278 0.1227771 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= 17391 NPrTT= 88126 LenC2= 15110 LenP2D= 47198. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 278 RedAO= T EigKep= 3.68D-04 NBF= 278 NBsUse= 278 1.00D-06 EigRej= -1.00D+00 NBFU= 278 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 268 268 268 268 269 MxSgAt= 47 MxSgA2= 47. 1 Closed 1 0 1 -959.607923511667 -959.701882053503 -0.093958541836 -959.904069820661 -0.202187767158 -959.915430704009 -0.011360883349 -959.962026655237 -0.046595951228 -959.964005230060 -0.001978574823 -959.964160735085 -0.000155505025 -959.964210200689 -0.000049465603 -959.964214235317 -0.000004034628 -959.964143909785 0.000070325531 -959.964144642070 -0.000000732284 -959.964144446009 0.000000196061 -959.964145092803 -0.000000646794 -959.964145113782 -0.000000020979 -959.964145114667 -0.000000000885 -959.964145114876 -0.000000000209 -959.964145114951 -0.000000000075 -959.964145114904 0.000000000046 -959.964145115 18 9.550401005656e+02 -5.986483670235e+03 2.193941887014e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=763115903. IVT= 254852 IEndB= 254852 NGot= 4160749568 MDV= 3408492346 LenX= 3408492346 LenY= 3408414621 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= 38781 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= 47. Will process 48 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111 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= 4160748816 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=762874824. 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= 38781 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 144 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 141 vectors produced by pass 0 Test12= 1.62D-14 1.00D-09 XBig12= 7.62D+02 1.68D+01. AX will form 141 AO Fock derivatives at one time. 141 vectors produced by pass 1 Test12= 1.62D-14 1.00D-09 XBig12= 1.30D+02 1.80D+00. 141 vectors produced by pass 2 Test12= 1.62D-14 1.00D-09 XBig12= 8.78D-01 6.66D-02. 141 vectors produced by pass 3 Test12= 1.62D-14 1.00D-09 XBig12= 2.60D-04 9.49D-04. 80 vectors produced by pass 4 Test12= 1.62D-14 1.00D-09 XBig12= 2.96D-08 1.38D-05. 9 vectors produced by pass 5 Test12= 1.62D-14 1.00D-09 XBig12= 2.58D-12 1.44D-07. 2 vectors produced by pass 6 Test12= 1.62D-14 1.00D-09 XBig12= 1.33D-15 3.50D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 655 with 144 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 242.73 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 260.339 15.692 321.065 -27.065 5.174 146.797 449.522 53.847 625.291 -78.835 18.100 251.889 (Enter /mnt/data/applications/G09/g09/l716.exe) PT4065.800S 2017-05-17T05:33:25.000+02:00 -18.78899 -14.03966 -13.98963 -9.96072 -9.95004 -9.94311 -9.94011 -9.93352 -9.92238 -9.91709 -9.91175 -9.90626 -9.90340 -9.90265 -9.90135 -9.90036 -9.89859 -9.89794 -9.89778 -9.89290 -9.89275 -9.89257 -9.89155 -0.96402 -0.90051 -0.84288 -0.77227 -0.76336 -0.73572 -0.70814 -0.69104 -0.68029 -0.66401 -0.66094 -0.63010 -0.62481 -0.61449 -0.56552 -0.55783 -0.54936 -0.54350 -0.51857 -0.51287 -0.49620 -0.47629 -0.46493 -0.44722 -0.43986 -0.43046 -0.41854 -0.41211 -0.41006 -0.40721 -0.39938 -0.39681 -0.38995 -0.38637 -0.38338 -0.37726 -0.37462 -0.36197 -0.35556 -0.35067 -0.34085 -0.34014 -0.33568 -0.32177 -0.32124 -0.31667 -0.30354 -0.30119 -0.29243 -0.29065 -0.28271 -0.28028 -0.27971 -0.27298 -0.26008 -0.22722 -0.22184 -0.17499 -0.17229 -0.16397 -0.04863 -0.02596 -0.00477 0.01288 0.04427 0.06806 0.07162 0.07882 0.08629 0.09015 0.09830 0.10262 0.10601 0.11043 0.11613 0.11781 0.12301 0.12788 0.13310 0.13746 0.13851 0.14415 0.14554 0.14946 0.15894 0.16355 0.16733 0.16828 0.17397 0.17712 0.17965 0.18429 0.18618 0.18862 0.19503 0.19816 0.20388 0.20668 0.20962 0.21843 0.22224 0.23252 0.23295 0.23662 0.24072 0.24496 0.25009 0.25724 0.25984 0.26515 0.27307 0.27362 0.28218 0.28767 0.29353 0.29545 0.30057 0.30685 0.30894 0.32429 0.32565 0.33024 0.33561 0.34106 0.34240 0.34958 0.35546 0.35874 0.36403 0.36973 0.37372 0.37783 0.38086 0.38249 0.39045 0.39755 0.39934 0.40677 0.40864 0.41314 0.41783 0.41957 0.42309 0.42601 0.43628 0.44321 0.45794 0.45903 0.46627 0.46904 0.47841 0.48652 0.49765 0.50252 0.51084 0.52285 0.53163 0.54652 0.56188 0.57141 0.57731 0.58282 0.59975 0.60291 0.61072 0.62226 0.62583 0.64098 0.65313 0.66079 0.67864 0.68188 0.72280 0.75109 0.75718 0.77819 0.79638 0.79800 0.80611 0.82101 0.82816 0.85177 0.85799 0.86486 0.87677 0.89665 0.91977 0.93852 0.94517 0.95265 0.96635 0.97518 0.98386 0.99828 1.00540 1.01181 1.02071 1.02908 1.03546 1.03768 1.05122 1.05514 1.08553 1.09409 1.09987 1.12484 1.12751 1.13444 1.14941 1.15426 1.16514 1.17519 1.17797 1.18278 1.18911 1.20092 1.21791 1.22483 1.24101 1.26269 1.27021 1.30273 1.31795 1.34133 1.38252 1.43193 1.46208 1.48549 1.51684 1.54095 1.60895 1.81274 22.27710 22.46133 22.47353 22.51320 22.54304 22.57187 22.58592 22.58885 22.59522 22.62352 22.63277 22.63660 22.67570 22.68594 22.69570 22.69999 22.74036 22.74729 22.79174 22.82726 31.54278 31.57442 41.56826 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 O N N C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H -0.263540 -0.049582 -0.227296 0.002228 -0.429975 -0.445413 -0.530323 -0.406395 -0.375492 0.266215 0.190340 0.176359 0.195966 -0.621599 -0.513183 -0.348440 -0.379754 -0.405980 0.323504 -0.241876 -0.378879 -0.253143 -0.536425 0.251632 0.170367 0.248280 0.167296 0.214700 0.224521 0.222502 0.213512 0.196882 0.215166 0.168912 0.225149 0.223701 0.185930 0.246730 0.236814 0.237207 0.233252 0.220274 0.247515 0.221004 0.217137 0.218403 0.245795 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 O N N C C C C C C C C C C C C C C C C C C C C -0.263540 -0.049582 -0.227296 0.253860 -0.011329 -0.063417 -0.083299 0.003999 0.008586 0.266215 0.190340 0.176359 0.195966 0.013182 -0.266453 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