Gaussian 09 GINC-KIMIK2076 CBGUSER 000078552 EM64L-G09RevD.01 13-Jun-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 310.2441999999998 1 1 AuxInfo=1/0/N:10,11,23,9,6,7,25,22,24,21,20,17,19,16,8,5,15,13,14,12,18,4,3,2,1/E:(1,2)(5,6)/CRV:7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,17.3,18.3,19.3,20.3,21.3,24.4,25.1/rA:53O1N4NNCCCCCCCC3C3C3C3C3C3C3C3C3C3C3CC3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s2;s2;s2;s3s5;s2;s6;s7;s3;s3;s4s12;s13;s12;s13;s1s4s15;s14;s15;s16;s17;s4;s19s21;s20s22;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s16;s17;s19;s20;s21;s22;s23;s23;s23;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-28538.inp" -scrdir="/scratch/" chk=000078552.chk nprocshared=4 mem=3GB #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 000078552 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 16 14 14 14 12 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 1 1 1 1 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 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 2 2 0 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 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 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 R52 R53 R54 R55 1 2 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 9 10 10 10 11 11 11 12 12 13 13 14 15 15 16 16 17 17 19 19 20 20 21 21 22 22 23 23 23 24 25 18 5 6 7 9 8 12 13 14 18 23 8 26 27 10 28 29 11 30 31 32 33 34 35 36 37 38 39 40 41 42 14 16 15 17 19 18 20 21 43 22 44 24 45 25 46 24 47 25 48 49 50 51 52 53 1.2353 1.4841 1.5349 1.5349 1.5349 1.4653 1.4113 1.4043 1.4407 1.4039 1.4698 1.5185 1.0906 1.095 1.5131 1.097 1.0934 1.5131 1.0954 1.0923 1.094 1.0939 1.0933 1.0941 1.0947 1.0976 1.0921 1.0915 1.0972 1.093 1.0922 1.4128 1.4179 1.3971 1.4112 1.4156 1.4768 1.4075 1.3926 1.0885 1.3964 1.0869 1.3942 1.0875 1.3916 1.0878 1.3819 1.0856 1.3872 1.086 1.0945 1.0948 1.0941 1.0858 1.0856 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A92 A93 A94 A95 A96 A97 A98 A99 5 5 5 6 6 7 8 8 12 14 14 18 2 2 2 8 8 26 2 2 2 10 10 28 2 2 2 11 11 30 3 3 3 5 5 32 2 2 2 34 34 35 6 6 6 37 37 38 7 7 7 40 40 41 3 3 14 3 3 15 4 4 12 13 13 18 12 12 21 13 13 22 1 1 4 14 14 24 15 15 25 16 16 24 17 17 25 4 4 4 49 49 50 19 19 21 20 20 22 2 2 2 2 2 2 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 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 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 23 23 23 24 24 24 25 25 25 6 7 9 7 9 9 12 13 13 18 23 23 8 26 27 26 27 27 10 28 29 28 29 29 11 30 31 30 31 31 5 32 33 32 33 33 34 35 36 35 36 36 37 38 39 38 39 39 40 41 42 41 42 42 14 16 16 15 17 17 12 19 19 18 20 20 21 43 43 22 44 44 4 15 15 24 45 45 25 46 46 24 47 47 25 48 48 49 50 51 50 51 51 21 52 52 22 53 53 110.7948 110.8093 110.806 108.1105 108.1077 108.1024 117.9404 117.1182 121.2064 127.0571 116.7673 116.1753 109.8283 107.4074 110.6551 109.7916 112.8495 106.106 109.225 107.0326 110.249 110.1793 112.9236 107.0507 109.2257 108.3965 109.4061 111.5545 108.2561 109.9788 110.6432 107.2547 109.7244 107.8845 114.2273 106.7874 109.7729 109.1958 108.6131 109.7699 111.0596 108.3897 107.7512 114.1329 114.3584 105.1894 105.01 109.5551 108.1473 113.4652 114.2213 105.2907 105.6811 109.3432 122.2351 119.5031 118.255 120.9164 121.4215 117.6065 122.9547 118.5917 118.2336 122.3928 120.6233 116.5539 122.2906 120.6814 116.9994 121.7188 121.1854 117.0548 123.3137 114.977 121.5682 122.2372 121.273 116.4847 120.6559 120.8777 118.4639 119.4001 120.2059 120.3917 119.8421 119.9882 120.1671 109.0072 110.4062 111.5659 110.9365 107.6283 107.2645 119.5805 120.103 120.3163 119.5443 120.1965 120.2555 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D135 D136 D137 D138 D139 D140 D141 D142 D143 6 6 6 7 7 7 9 9 9 5 5 5 7 7 7 9 9 9 5 5 5 6 6 6 9 9 9 5 5 5 6 6 6 7 7 7 12 12 12 13 13 13 8 8 13 13 8 8 12 12 18 18 23 23 14 14 23 23 14 14 14 18 18 18 2 2 2 26 26 26 27 27 27 2 2 2 28 28 28 29 29 29 2 2 2 30 30 30 31 31 31 3 3 16 16 3 3 14 14 3 3 17 17 3 3 15 15 4 4 12 12 13 13 20 20 13 13 18 18 12 12 43 43 13 13 44 44 14 14 45 45 15 15 46 46 16 16 47 47 17 17 48 48 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 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 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 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 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 9 9 9 9 9 9 9 9 9 8 8 8 8 8 8 12 12 12 12 13 13 13 13 14 14 14 14 18 18 18 18 23 23 23 23 23 23 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 14 14 14 14 16 16 16 16 15 15 15 15 17 17 17 17 19 19 19 19 18 18 18 18 20 20 20 20 21 21 21 21 22 22 22 22 24 24 24 24 25 25 25 25 24 24 24 24 25 25 25 25 8 26 27 8 26 27 8 26 27 10 28 29 10 28 29 10 28 29 11 30 31 11 30 31 11 30 31 34 35 36 34 35 36 34 35 36 5 32 33 5 32 33 14 16 14 16 15 17 15 17 12 19 12 19 1 15 1 15 49 50 51 49 50 51 3 32 33 3 32 33 3 32 33 37 38 39 37 38 39 37 38 39 40 41 42 40 41 42 40 41 42 4 19 4 19 21 43 21 43 18 20 18 20 22 44 22 44 24 45 24 45 1 4 1 4 25 46 25 46 24 47 24 47 25 48 25 48 21 52 21 52 22 53 22 53 19 52 19 52 20 53 20 53 59.3314 178.6894 -65.9134 179.3342 -61.3078 54.0894 -60.6658 58.6922 174.0895 58.402 177.672 -66.2316 -63.2004 56.0695 172.166 179.9986 -60.7314 55.365 61.5998 -176.6627 -56.7338 -176.8067 -55.0692 64.8597 -60.0023 61.7352 -178.3359 -40.7266 79.6548 -162.3275 -162.3163 -41.9349 76.0828 80.8775 -158.741 -40.7234 144.1909 26.762 -88.8734 -57.2894 -174.7184 69.6462 -147.7641 33.2005 54.6355 -124.3998 147.0041 -35.7718 -55.2197 122.0044 -30.4909 154.9983 149.7356 -24.7751 171.1123 -13.4234 -9.1131 166.3513 80.2353 -41.8644 -161.0426 -99.5633 138.337 19.1588 177.766 -65.1926 53.3628 59.8783 176.9197 -64.5249 -58.2581 58.7834 177.3387 179.9369 -63.6476 63.6132 62.6359 179.0514 -53.6878 -57.0078 59.4077 -173.3315 175.852 -67.7362 58.5077 56.0425 172.4543 -61.3018 -65.0978 51.314 177.5579 6.66 -178.8107 -174.2932 0.2362 178.6624 0.6664 -0.4113 -178.4072 -11.1324 176.6556 171.5408 -0.6713 -176.4787 1.1229 0.8338 178.4355 175.0325 -5.8196 0.2598 179.4077 -134.1615 50.0192 38.3481 -137.4712 -0.1535 179.2649 -172.8044 6.6141 0.0806 -179.3715 178.1463 -1.3058 -0.1592 179.2566 -177.8553 1.5605 -0.5992 179.5607 -179.7855 0.3744 0.8484 -179.8557 -178.5838 0.712 0.4201 -179.7401 179.8712 -0.2891 -0.6896 -179.9851 179.8957 0.6002 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 307 318 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 53 53 53 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= 21321 NPrTT= 107562 LenC2= 18863 LenP2D= 58429. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 306 RedAO= T EigKep= 4.67D-04 NBF= 306 NBsUse= 306 1.00D-06 EigRej= -1.00D+00 NBFU= 306 Using GEDIIS/GDIIS optimizer. local minimum Step number 13 out of a maximum of 307 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00135 0.00229 0.00249 0.00301 0.00496 0.00560 0.00579 0.00731 0.00820 0.01096 0.01288 0.01538 0.01659 0.01714 0.01770 0.01828 0.01886 0.01973 0.02020 0.02020 0.02029 0.02040 0.02063 0.02101 0.02195 0.02198 0.02221 0.02231 0.02237 0.02270 0.02987 0.03479 0.03658 0.03890 0.04470 0.04766 0.04825 0.04881 0.05006 0.05086 0.05181 0.05240 0.05681 0.05729 0.05776 0.05838 0.05982 0.06027 0.06502 0.07326 0.07636 0.08605 0.08789 0.08914 0.09134 0.12207 0.12477 0.12508 0.12591 0.15083 0.15436 0.15549 0.15803 0.15875 0.15945 0.15992 0.15996 0.15998 0.15998 0.15999 0.16000 0.16000 0.16006 0.16015 0.16043 0.16057 0.16085 0.16116 0.16182 0.16243 0.16424 0.19154 0.20118 0.20855 0.21990 0.22013 0.22545 0.22609 0.22852 0.23340 0.24157 0.24357 0.24536 0.24684 0.24944 0.25435 0.25698 0.26998 0.28858 0.29892 0.30660 0.30793 0.32209 0.33269 0.33559 0.33792 0.34012 0.34046 0.34114 0.34249 0.34261 0.34277 0.34282 0.34316 0.34352 0.34369 0.34417 0.34466 0.34508 0.34558 0.34615 0.34671 0.34719 0.34896 0.34986 0.35063 0.35106 0.35224 0.35281 0.35310 0.35327 0.35386 0.35588 0.36037 0.37188 0.37893 0.38791 0.39559 0.40257 0.40657 0.41145 0.41927 0.42660 0.43373 0.44649 0.45282 0.45518 0.45712 0.46071 0.47299 0.47800 0.49027 0.86898 RFO step: Lambda=-9.89953924D-08. 1 2 0.00098612 0.00000059 0.00000054 0.00000020 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 R52 R53 R54 R55 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 A92 A93 A94 A95 A96 A97 A98 A99 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 D135 D136 D137 D138 D139 D140 D141 D142 D143 2.40384 2.92097 2.93748 2.94199 2.88616 2.77336 2.72917 2.72389 2.71175 2.65660 2.81156 2.92849 2.08154 2.08199 2.89583 2.08736 2.08410 2.89707 2.08812 2.08192 2.08347 2.10208 2.07661 2.07785 2.08085 2.08682 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0.00005 -0.00005 -0.00003 0.00002 0.00001 0.00028 0.00021 0.00019 0.00045 0.00038 0.00036 0.00035 0.00029 0.00026 -0.00013 -0.00008 -0.00004 -0.00030 -0.00025 -0.00021 -0.00028 -0.00024 -0.00019 0.00015 -0.00004 0.00023 0.00013 -0.00005 0.00022 0.00023 0.00004 0.00031 -0.00035 -0.00041 -0.00043 -0.00016 -0.00021 -0.00024 -0.00030 -0.00036 -0.00038 0.00047 0.00040 0.00037 -0.00004 -0.00012 -0.00014 -0.00036 -0.00039 0.00015 0.00012 0.00021 0.00013 -0.00028 -0.00035 0.00000 -0.00008 0.00032 0.00024 -0.00008 0.00005 -0.00038 -0.00026 0.00199 0.00173 0.00196 0.00226 0.00200 0.00223 0.00050 0.00056 0.00059 0.00045 0.00052 0.00054 0.00057 0.00063 0.00066 -0.00150 -0.00158 -0.00124 -0.00168 -0.00175 -0.00142 -0.00157 -0.00165 -0.00131 -0.00092 -0.00102 -0.00089 -0.00070 -0.00080 -0.00066 -0.00090 -0.00100 -0.00086 -0.00006 0.00002 -0.00003 0.00005 -0.00009 -0.00016 -0.00012 -0.00019 0.00026 0.00003 0.00033 0.00010 0.00003 0.00018 -0.00004 0.00010 0.00012 0.00008 0.00004 0.00000 -0.00003 -0.00015 0.00020 0.00009 -0.00008 0.00003 -0.00030 -0.00019 0.00009 0.00024 0.00016 0.00031 -0.00004 -0.00008 -0.00020 -0.00024 -0.00008 -0.00006 -0.00003 -0.00002 0.00000 -0.00004 -0.00012 -0.00016 0.00001 0.00000 -0.00014 -0.00016 0.00007 0.00010 0.00011 0.00014 2.40379 2.92076 2.93749 2.94200 2.88609 2.77355 2.72923 2.72403 2.71184 2.65666 2.81149 2.92844 2.08161 2.08201 2.89581 2.08738 2.08410 2.89710 2.08806 2.08190 2.08351 2.10200 2.07663 2.07789 2.08085 2.08693 2.08407 2.08206 2.08716 2.08341 2.08287 2.69225 2.67580 2.68665 2.68165 2.68340 2.84320 2.68107 2.66529 2.07180 2.66699 2.07126 2.66335 2.06719 2.66258 2.06767 2.66985 2.06812 2.67285 2.07004 2.08906 2.08088 2.07840 2.06820 2.06757 1.94519 1.90481 1.92328 1.90128 1.87825 1.91060 2.08319 2.08202 2.02868 2.20341 2.05144 2.01676 2.02813 1.85411 1.87680 1.90117 1.90968 1.88924 2.01731 1.84318 1.84758 1.93604 1.93136 1.88083 2.01370 1.84266 1.85039 1.93426 1.92472 1.89211 1.85214 1.87726 1.98366 1.93237 1.94536 1.87264 1.91242 1.90810 1.90147 1.91135 1.92015 1.91025 1.87779 1.97227 1.97586 1.86535 1.86339 1.90254 1.87414 1.97551 1.97634 1.86136 1.86381 1.90541 2.08406 2.10628 2.09275 2.07393 2.11991 2.08933 2.12348 2.08694 2.07014 2.16170 2.07936 2.03433 2.11037 2.08452 2.08820 2.10210 2.09812 2.08198 2.09432 2.07609 2.11253 2.11375 2.08479 2.08465 2.11369 2.05820 2.11073 2.08313 2.09693 2.10291 2.09574 2.09007 2.09722 1.94875 1.90717 1.89149 1.91410 1.87354 1.92865 2.09580 2.08783 2.09951 2.08591 2.09703 2.10020 0.92338 3.04085 -1.22266 3.02402 -1.14169 0.87798 -1.16065 0.95681 2.97649 1.05397 -3.08216 -1.09039 -1.04874 1.09831 3.09008 -3.11864 -0.97159 1.02018 1.12589 -3.01522 -1.00973 -3.02990 -0.88783 1.11766 -0.98039 1.16168 -3.11602 -0.84585 1.24896 -2.94737 -2.97012 -0.87531 1.21155 1.24916 -2.93921 -0.85235 2.38844 0.31964 -1.75069 -1.21081 3.00358 0.93324 -2.44826 0.70855 1.13739 -1.98898 2.51478 -0.63239 -1.07056 2.06546 -0.81505 2.40537 2.49739 -0.56538 -3.00030 0.11707 -0.02659 3.09078 1.51292 -0.60765 -2.71030 -1.47611 2.68651 0.58386 2.97158 -1.27958 0.80352 0.87933 2.91135 -1.28873 -1.18283 0.84919 2.93229 -3.07051 -1.01558 1.15808 1.11550 -3.11276 -0.93910 -0.97114 1.08379 -3.02574 -3.13631 -1.08677 1.09384 1.05434 3.10388 -0.99870 -1.04091 1.00862 -3.09395 0.08720 -3.13248 -3.06950 -0.00600 -3.12900 0.02775 0.02789 -3.09855 -0.15777 3.12244 2.98930 -0.01368 -3.12099 -0.02720 0.01498 3.10877 3.05207 -0.08896 -0.01311 3.12905 -2.45432 0.71124 0.55193 -2.56569 -0.00307 3.10251 -3.01602 0.08956 -0.03035 3.13352 3.09605 -0.02326 0.00057 3.12335 -3.09365 0.02912 0.01067 -3.14063 -3.13149 0.00040 0.01857 -3.13265 -3.08593 0.04604 0.01105 -3.12077 3.13028 -0.00154 -0.01724 3.13399 -3.13994 0.01129 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000060 0.000013 0.004798 0.000986 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.852703e-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 R52 R53 R54 R55 1 2 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 9 10 10 10 11 11 11 12 12 13 13 14 15 15 16 16 17 17 19 19 20 20 21 21 22 22 23 23 23 24 25 18 5 6 7 9 8 12 13 14 18 23 8 26 27 10 28 29 11 30 31 32 33 34 35 36 37 38 39 40 41 42 14 16 15 17 19 18 20 21 43 22 44 24 45 25 46 24 47 25 48 49 50 51 52 53 1.2721 1.5457 1.5544 1.5568 1.5273 1.4676 1.4442 1.4414 1.435 1.4058 1.4878 1.5497 1.1015 1.1017 1.5324 1.1046 1.1029 1.5331 1.105 1.1017 1.1025 1.1124 1.0989 1.0995 1.1011 1.1043 1.1028 1.1018 1.1044 1.1025 1.1022 1.4246 1.416 1.4217 1.4191 1.42 1.5045 1.4188 1.4104 1.0964 1.4113 1.096 1.4094 1.0939 1.409 1.0942 1.4128 1.0944 1.4144 1.0954 1.1055 1.1012 1.0998 1.0944 1.0941 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 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 A92 A93 A94 A95 A96 A97 A98 A99 5 5 5 6 6 7 8 8 12 14 14 18 2 2 2 8 8 26 2 2 2 10 10 28 2 2 2 11 11 30 3 3 3 5 5 32 2 2 2 34 34 35 6 6 6 37 37 38 7 7 7 40 40 41 3 3 14 3 3 15 4 4 12 13 13 18 12 12 21 13 13 22 1 1 4 14 14 24 15 15 25 16 16 24 17 17 25 4 4 4 49 49 50 19 19 21 20 20 22 2 2 2 2 2 2 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 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 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 23 23 23 24 24 24 25 25 25 6 7 9 7 9 9 12 13 13 18 23 23 8 26 27 26 27 27 10 28 29 28 29 29 11 30 31 30 31 31 5 32 33 32 33 33 34 35 36 35 36 36 37 38 39 38 39 39 40 41 42 41 42 42 14 16 16 15 17 17 12 19 19 18 20 20 21 43 43 22 44 44 4 15 15 24 45 45 25 46 46 24 47 47 25 48 48 49 50 51 50 51 51 21 52 52 22 53 53 111.4598 109.1294 110.2008 108.9275 107.6125 109.4754 119.3591 119.298 116.2387 126.2422 117.5377 115.5595 116.2051 106.2263 107.5312 108.9348 109.4127 108.25 115.5742 105.6002 105.8627 110.933 110.6649 107.7621 115.38 105.5827 106.0128 110.8276 110.284 108.3961 106.129 107.5536 113.6548 110.7112 111.4604 107.2963 109.5724 109.3218 108.9461 109.5175 110.0137 109.4528 107.5907 112.9946 113.2016 106.8832 106.7788 109.0019 107.3763 113.1904 113.2276 106.654 106.7963 109.1702 119.4082 120.6784 119.9076 118.8324 121.4538 119.713 121.6703 119.5737 118.6056 123.8532 119.1362 116.5626 120.9175 119.4247 119.6521 120.4401 120.1991 119.3045 120.0013 118.9436 121.0407 121.1125 119.4426 119.4448 121.1052 117.9208 120.941 119.3516 120.1449 120.4912 120.0767 119.7544 120.1601 111.6513 109.2687 108.3684 109.662 107.3522 110.5193 120.0804 119.6212 120.296 119.5156 120.1497 120.3324 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D134 D135 D136 D137 D138 D139 D140 D141 D142 6 6 6 7 7 7 9 9 9 5 5 5 7 7 7 9 9 9 5 5 5 6 6 6 9 9 9 5 5 5 6 6 6 7 7 7 12 12 12 13 13 13 8 8 13 13 8 8 12 12 18 18 23 23 14 14 23 23 14 14 14 18 18 18 2 2 2 26 26 26 27 27 27 2 2 2 28 28 28 29 29 29 2 2 2 30 30 30 31 31 31 3 3 16 16 3 3 14 14 3 3 17 17 3 3 15 15 4 4 12 12 13 13 20 20 13 13 18 18 12 12 43 43 13 13 44 44 14 14 45 45 15 15 46 46 16 16 47 47 17 17 48 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 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 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 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 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 9 9 9 9 9 9 9 9 9 8 8 8 8 8 8 12 12 12 12 13 13 13 13 14 14 14 14 18 18 18 18 23 23 23 23 23 23 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 14 14 14 14 16 16 16 16 15 15 15 15 17 17 17 17 19 19 19 19 18 18 18 18 20 20 20 20 21 21 21 21 22 22 22 22 24 24 24 24 25 25 25 25 24 24 24 24 25 25 25 8 26 27 8 26 27 8 26 27 10 28 29 10 28 29 10 28 29 11 30 31 11 30 31 11 30 31 34 35 36 34 35 36 34 35 36 5 32 33 5 32 33 14 16 14 16 15 17 15 17 12 19 12 19 1 15 1 15 49 50 51 49 50 51 3 32 33 3 32 33 3 32 33 37 38 39 37 38 39 37 38 39 40 41 42 40 41 42 40 41 42 4 19 4 19 21 43 21 43 18 20 18 20 22 44 22 44 24 45 24 45 1 4 1 4 25 46 25 46 24 47 24 47 25 48 25 48 21 52 21 52 22 53 22 53 19 52 19 52 20 53 20 52.8898 174.2156 -70.0642 173.238 -65.4362 50.284 -66.5208 54.805 170.5252 60.3955 -176.5902 -62.4726 -60.0714 62.943 177.0605 -178.669 -55.6546 58.4629 64.5006 -172.7572 -57.8667 -173.6083 -50.8661 64.0244 -56.1856 66.5566 -178.5528 -48.4435 71.5834 -168.847 -170.166 -50.1391 69.4305 71.589 -168.3841 -48.8145 136.8205 18.2913 -100.3287 -69.3721 172.0988 53.4788 -140.2547 40.6193 65.1588 -113.9671 144.0747 -36.2406 -61.3225 118.3622 -46.699 137.8221 143.0711 -32.4077 -171.9003 6.7048 -1.5018 177.1033 86.5697 -34.9147 -155.4012 -84.7042 153.8114 33.3249 170.2306 -73.3469 46.0045 50.3562 166.7786 -73.87 -67.8035 48.6189 167.9703 -175.841 -58.098 66.4242 64.0093 -178.2476 -53.7255 -55.5522 62.1908 -173.2871 -179.6445 -62.2089 62.7233 60.4491 177.8847 -57.1831 -59.5887 57.847 -177.2208 4.9993 -179.4794 -175.8679 -0.3466 -179.2734 1.5988 1.605 -177.5228 -9.0546 178.9008 171.255 -0.7895 -178.8213 -1.5684 0.8608 178.1136 174.8638 -5.1013 -0.7537 179.2813 -140.6209 40.7595 31.6114 -147.0081 -0.1711 177.7593 -172.788 5.1424 -1.7442 179.5236 177.3816 -1.3506 0.0354 178.9596 -177.2418 1.6824 0.6159 -179.9412 -179.4191 0.0238 1.064 -179.4851 -176.8039 2.647 0.6323 -178.8068 179.3601 -0.0791 -0.9918 179.5582 -179.9116 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 0 0 310.2441999999998 AuxInfo=1/0/N:10,11,23,9,6,7,25,22,24,21,20,17,19,16,8,5,15,13,14,12,18,4,3,2,1/E:(1,2)(5,6)/CRV:7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,17.3,18.3,19.3,20.3,21.3,24.4,25.1/rA:53O1N4NNCCCCCCCC3C3C3C3C3C3C3C3C3C3C3CC3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s2;s2;s2;s3s5;s2;s6;s7;s3;s3;s4s12;s13;s12;s13;s1s4s15;s14;s15;s16;s17;s4;s19s21;s20s22;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s16;s17;s19;s20;s21;s22;s23;s23;s23;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2804700 0.1728667 0.1373678 -10.10179 -10.09759 -10.08994 -10.08500 -10.07230 -10.04633 -10.04566 -10.04404 -10.03589 -10.03257 -10.00517 -10.00355 -9.99970 -9.99940 -9.99878 -9.99430 -9.99242 -9.98899 -9.98830 -9.98670 -1.09284 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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 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 46 H 1S 2S 47 H 1S 2S 48 H 1S 2S 49 H 1S 2S 50 H 1S 2S 51 H 1S 2S 52 H 1S 2S 53 H 1S 2S 1 -14.3543 -5.5168 -1.0526 15.4140 -63.0646 -124.6302 -140.4080 4.4632 0.1950 -7.6837 46.3030 -15.2626 -31.0404 4.4632 0.1950 -7.6837 -165.5683 19.0584 -14.1001 -0.9831 -66.7535 39.3870 -20.5649 -24.4417 -45.0054 3.2304 -4825.4017 -3160.2196 -1536.1668 -8.7054 -15.9693 59.7227 -53.3774 -1.0887 -44.1343 -1427.8498 -1196.2323 -810.0394 5.0836 -90.5063 -47.5268 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 310.2441999999998 AuxInfo=1/0/N:10,11,23,9,6,7,25,22,24,21,20,17,19,16,8,5,15,13,14,12,18,4,3,2,1/E:(1,2)(5,6)/CRV:7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,17.3,18.3,19.3,20.3,21.3,24.4,25.1/rA:53O1N4NNCCCCCCCC3C3C3C3C3C3C3C3C3C3C3CC3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s2;s2;s2;s3s5;s2;s6;s7;s3;s3;s4s12;s13;s12;s13;s1s4s15;s14;s15;s16;s17;s4;s19s21;s20s22;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s16;s17;s19;s20;s21;s22;s23;s23;s23;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2664925 0.1679500 0.1382085 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= 299 299 299 299 300 MxSgAt= 53 MxSgA2= 53. 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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= 21321 NPrTT= 107562 LenC2= 18813 LenP2D= 57961. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 306 RedAO= T EigKep= 4.83D-04 NBF= 306 NBsUse= 306 1.00D-06 EigRej= -1.00D+00 NBFU= 306 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= 298 299 299 299 299 MxSgAt= 53 MxSgA2= 53. 1 Closed 1 0 1 -1054.34755772459 -1054.22209821136 0.125459513229 -1054.63173145919 -0.409633247833 -1054.62355654057 0.008174918622 -1054.77435896554 -0.150802424969 -1054.83618240708 -0.061823441534 -1054.83714207406 -0.000959666982 -1054.83821452489 -0.001072450830 -1054.83824485496 -0.000030330071 -1054.83824686365 -0.000002008697 -1054.83804291466 0.000203948996 -1054.83805377037 -0.000010855709 -1054.83805151797 0.000002252400 -1054.83805397744 -0.000002459470 -1054.83805407470 -0.000000097264 -1054.83805407688 -0.000000002174 -1054.83805407739 -0.000000000512 -1054.83805407738 0.000000000010 -1054.83805407742 -0.000000000041 -1054.83805408 19 1.050800537285e+03 -7.029752995683e+03 2.624335759676e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 303236 IEndB= 303236 NGot= 402653184 MDV= 402460531 LenX= 402460531 LenY= 402366454 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. -5.64742948e+00 -2.17047677e+00 -4.14122895e-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 50 51 52 53 8 7 7 7 6 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 1 1 1 1 0.010681154 0.020507205 0.048098061 -0.024696845 -0.014962117 -0.010578486 -0.019067365 -0.007945696 0.016188953 -0.008541412 -0.002947467 -0.000779592 0.011367169 0.015565211 -0.007023004 -0.007238689 0.001525524 0.010151462 0.004330664 0.014776687 -0.003677887 0.020823199 -0.006767573 0.004915048 0.000964828 -0.004377832 0.000911786 0.003808503 -0.021687678 0.005921232 -0.012025143 0.012980506 0.007094341 0.006479954 -0.010792308 -0.009931591 0.000966233 0.015244860 -0.015152832 0.009055233 0.009055607 0.009626391 0.005833184 -0.002650956 -0.003413236 -0.007980670 0.005015685 -0.002069615 -0.008409370 -0.004690583 -0.006469896 0.000213646 -0.019662596 -0.027161838 0.007747456 0.004195314 0.003987408 0.005131094 0.003732961 0.001838172 -0.009935025 -0.009499320 -0.009981154 -0.010589223 -0.003023397 -0.007566408 0.002518098 -0.001532550 0.005368767 0.014125577 -0.002197899 0.005398103 0.006323170 0.014971618 0.001403832 0.000683740 0.006336714 -0.002171170 0.001988568 -0.004398539 0.002100652 -0.005016224 0.000204784 -0.002035489 0.004027948 0.000577118 -0.002689209 -0.002470848 -0.004530034 -0.001232385 0.002035757 -0.004545374 0.003262804 0.005245053 -0.005293822 -0.000470260 -0.009296266 0.001593462 -0.008228033 -0.000293452 0.002528465 -0.001655553 0.001759225 -0.001731554 -0.001891945 -0.004024186 0.001293567 -0.000035160 0.000145773 -0.005647049 0.000843748 0.005157790 0.002436326 0.000576653 -0.003344031 0.003085461 0.002986706 -0.003981365 0.001957472 0.003154086 0.004679693 0.002302729 0.000868909 -0.001400212 0.001143537 -0.005116051 -0.005536489 0.002392544 -0.001805916 -0.003510430 -0.006028966 -0.003544068 0.001324064 0.003967373 0.004187482 0.002861811 -0.002241024 0.005641520 -0.001416031 -0.004471920 -0.004129196 -0.003805253 0.002040026 -0.004768049 0.008236295 -0.001539149 0.001453697 0.001936764 -0.005640168 -0.000688379 -0.004590960 0.006267429 -0.000838264 0.005265912 -0.002602137 0.000077307 0.001451936 0.005709526 -0.000952450 0.048098061 0.008484834 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1054.86682777609 -1054.86683600797 -0.000008231873 -1054.86683595506 0.000000052901 -1054.86683603947 -0.000000084409 -1054.86683604477 -0.000000005301 -1054.86683604607 -0.000000001298 -1054.86683604626 -0.000000000186 -1054.86683604627 -0.000000000017 -1054.86683605 8 1.049410649830e+03 -6.967240630445e+03 2.594189260706e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 303236 IEndB= 303236 NGot= 402653184 MDV= 402460531 LenX= 402460531 LenY= 402366454 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.818388 -14.271930 -14.132916 -14.132192 -10.104048 -10.101010 -10.093849 -10.091498 -10.088441 -10.076251 -10.051792 -10.045778 -10.044432 -10.039416 -10.034447 -10.013337 -10.008767 -10.006475 -10.004505 -10.003476 -9.999081 -9.998084 -9.996634 -9.996200 -9.995212 -1.070709 -1.035649 -0.989507 -0.948167 -0.877216 -0.866579 -0.862002 -0.849401 -0.837542 -0.794806 -0.784679 -0.783304 -0.772327 -0.759363 -0.736586 -0.727508 -0.717567 -0.680152 -0.674824 -0.648065 -0.646131 -0.635641 -0.625938 -0.613357 -0.610437 -0.596679 -0.574875 -0.572272 -0.558242 -0.556619 -0.547816 -0.532416 -0.530707 -0.519721 -0.517961 -0.510523 -0.502664 -0.501192 -0.497806 -0.495354 -0.492622 -0.491276 -0.485308 -0.479831 -0.476008 -0.471975 -0.466761 -0.464250 -0.459896 -0.453498 -0.444769 -0.440484 -0.430645 -0.423369 -0.417614 -0.411336 -0.407865 -0.402817 -0.400507 -0.357727 -0.341929 -0.326046 -0.318895 -0.294198 -0.287093 -0.274071 -0.159846 -0.138310 -0.131451 -0.130741 -0.119394 -0.084359 -0.083343 -0.080009 -0.077017 -0.069171 -0.063429 -0.060964 -0.044081 -0.036670 -0.026278 -0.021431 -0.017273 -0.012126 -0.006162 -0.003150 0.004472 0.008598 0.014411 0.016769 0.019853 0.022677 0.027067 0.031546 0.038829 0.042927 0.044274 0.045749 0.051205 0.056682 0.059198 0.061252 0.064605 0.069303 0.077097 0.078183 0.082112 0.089866 0.093443 0.094476 0.103044 0.106285 0.114703 0.116196 0.122945 0.127470 0.130449 0.132870 0.141704 0.148758 0.153811 0.155492 0.157974 0.164425 0.171863 0.173128 0.180093 0.185658 0.190851 0.191357 0.196001 0.199526 0.203339 0.205591 0.215010 0.220727 0.225302 0.228109 0.237542 0.239544 0.240925 0.251192 0.258172 0.260096 0.266587 0.269310 0.274342 0.283646 0.284072 0.287661 0.293270 0.298015 0.301790 0.307167 0.311197 0.315776 0.322234 0.326582 0.328352 0.337690 0.339912 0.345963 0.351577 0.355201 0.367356 0.373348 0.377437 0.389917 0.392458 0.393936 0.400716 0.408130 0.411171 0.420723 0.434717 0.447570 0.452221 0.471660 0.493516 0.497130 0.515590 0.525669 0.528458 0.538497 0.547683 0.552994 0.565331 0.567150 0.589093 0.595459 0.604699 0.612177 0.623452 0.633608 0.638858 0.679084 0.688087 0.700595 0.727439 0.735273 0.754099 0.766737 0.774485 0.789972 0.804604 0.816447 0.820170 0.832616 0.837068 0.844080 0.850784 0.862677 0.868560 0.871406 0.882263 0.892245 0.898465 0.918010 0.921583 0.927521 0.931792 0.942922 0.944611 0.955740 0.966292 0.977261 0.986294 0.994228 1.016528 1.024425 1.033169 1.053529 1.061206 1.066882 1.071003 1.077204 1.091355 1.100185 1.113290 1.118228 1.129352 1.150181 1.166886 1.192038 1.199191 1.203825 1.231900 1.251968 1.258934 1.310567 1.378383 1.401903 1.460567 1.466569 1.495869 1.624497 22.177395 22.271906 22.313608 22.404530 22.418609 22.422769 22.437974 22.469218 22.479330 22.483031 22.487375 22.491874 22.499990 22.511901 22.514585 22.572401 22.578645 22.591418 22.619991 22.683700 22.700386 31.313709 31.462934 31.483946 41.486690 29.117251 22.050085 22.046559 22.045621 15.957904 15.957909 15.955721 15.956255 15.956006 15.957533 15.954959 15.955169 15.955151 15.956204 15.956128 15.952549 15.954186 15.955727 15.957051 15.954330 15.954142 15.954186 15.955540 15.955510 15.955638 1.761011 2.373782 1.821908 2.070040 1.548853 1.534448 1.405958 1.459274 1.488423 1.524472 1.615714 1.628052 1.688736 1.563214 1.441415 1.507171 1.575619 1.502056 1.601417 1.552814 1.539606 1.319767 1.253383 1.178044 1.330085 1.313326 1.301726 1.076875 1.331918 1.262488 1.295873 1.188927 1.231166 1.306075 1.157346 1.245541 1.269992 1.411325 1.271569 1.201018 1.329956 1.319823 1.189738 1.236836 1.262802 1.278656 1.247794 1.227443 1.229613 1.205940 1.628075 1.131368 1.540114 1.258379 1.233259 1.489341 1.352776 1.515412 1.554062 1.305336 1.393664 1.329585 1.225985 1.933630 2.022613 1.785379 1.698382 1.464299 1.489124 1.588817 1.790666 1.830928 1.346487 1.630392 1.776365 1.791352 1.197393 1.481801 1.175419 1.021826 1.181566 1.266674 1.321534 1.513260 1.290695 1.459916 1.467100 1.396291 1.671082 1.273242 1.215597 1.217629 1.371320 1.466353 1.398147 1.277758 1.234386 1.240401 1.190808 1.224246 1.289758 1.303237 1.323300 1.488670 1.311284 1.511894 1.580768 1.465582 1.698553 1.572929 1.450102 1.373876 1.570515 1.484401 1.528536 1.250402 1.294640 1.502509 1.341965 1.313768 1.708525 1.375320 1.519284 1.669217 1.548440 1.681916 1.722804 1.619065 1.486926 1.771780 1.807569 1.571429 1.697391 1.453806 1.484922 1.843099 1.686413 1.728749 1.861965 1.725004 1.646335 1.736847 1.668945 1.713648 1.876908 1.538615 1.812670 1.641200 2.077509 1.937150 1.940589 2.076580 2.115188 1.936657 1.721143 1.681479 1.863587 1.942142 2.117727 1.628849 1.843533 2.069248 1.946860 1.892600 2.097365 1.738253 2.130445 1.896986 2.101161 1.939115 1.935705 1.862788 1.873327 2.076442 2.137636 2.489230 1.897307 1.891554 2.105279 2.201771 2.221681 2.792272 3.306538 2.399681 2.203299 1.789829 1.772185 2.113369 2.376074 2.483895 2.497368 2.330748 2.710859 2.537630 2.417370 2.381512 2.309065 2.546201 2.637025 2.592856 2.863884 2.722934 2.803919 2.917658 2.917885 2.928810 2.897993 2.994338 2.870173 2.829080 2.828717 2.879774 2.976966 2.919545 2.870113 2.815252 2.863799 2.775656 2.847497 2.661660 2.677081 2.700751 2.703871 2.724076 2.779921 2.717170 2.701311 2.650401 2.710250 2.733768 2.738755 2.734660 2.724895 2.725427 2.904358 2.694908 2.697997 2.736156 2.765175 2.840355 2.716976 2.766660 2.866844 2.874753 3.031567 2.777271 2.783148 2.811160 2.831853 3.043239 3.074697 3.134516 4.121840 3.944150 4.249230 5.212929 57.409990 57.408208 57.394567 57.410611 57.408103 57.404725 57.406305 57.396213 57.401310 57.389506 57.397187 57.386216 57.403658 57.387390 57.399640 57.395227 57.395798 57.396059 57.405305 57.382663 57.386369 80.068596 80.070823 80.070311 105.843609 1.049410649830D+03 PT12483.900S 2017-06-13T10:19:24.000+02:00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 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 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S|49 H 1S|2S|50 H 1S|2S|51 H 1S|2S|52 H 1S|2S|53 H 1S|2S 1.13247 0.85920 0.97110 0.85894 1.11047 1.16096 1.12683 0.38205 0.34325 0.28011 1.15945 0.83079 0.83015 0.77383 1.00679 1.00508 0.99091 0.14893 0.15144 0.15076 1.15899 0.83116 0.79696 0.76165 0.92405 0.94927 1.25931 0.08153 0.02830 0.46217 1.15917 0.83101 0.81634 0.74617 1.07855 1.00188 1.00396 0.28885 0.13405 0.16530 1.17425 0.81397 0.73194 0.67360 0.75120 0.95044 0.96331 -0.01458 0.19022 0.20889 1.17434 0.81409 0.73866 0.62741 0.97951 0.71136 0.93913 0.20492 0.03618 0.09846 1.17435 0.81408 0.74012 0.61436 0.84771 0.89796 0.88362 0.14790 0.06171 0.14583 1.17420 0.81412 0.72603 0.67661 0.81339 0.92997 0.93462 0.06141 0.19190 0.15154 1.17428 0.81417 0.73832 0.71661 0.95944 0.98433 0.73605 0.21380 0.20779 0.05809 1.17412 0.81436 0.72128 0.70536 0.94281 0.95242 0.86285 0.20493 0.25036 0.10014 1.17412 0.81435 0.72048 0.71369 0.95392 0.85588 0.94822 0.23543 0.09448 0.22358 1.17430 0.81391 0.75873 0.32037 0.84182 0.86771 0.89191 -0.04463 0.08583 0.04606 1.17429 0.81383 0.75912 0.32530 0.90012 0.82716 0.88183 0.06289 -0.06812 0.00269 1.17433 0.81390 0.75947 0.34931 0.93353 0.83516 0.82041 -0.07660 0.03314 0.07763 1.17426 0.81375 0.75480 0.44993 0.86706 0.92687 0.85378 0.07392 -0.06038 0.05671 1.17432 0.81404 0.75040 0.52727 0.92610 0.88273 0.83425 0.13813 0.09717 0.17252 1.17430 0.81401 0.74844 0.50519 0.87698 0.92897 0.84441 0.27362 0.04743 0.14973 1.17442 0.81386 0.78780 0.26153 0.80173 0.83512 0.89553 0.15529 0.11778 0.10661 1.17432 0.81403 0.75175 0.53805 0.90790 0.87140 0.86097 0.13853 0.10631 0.15702 1.17438 0.81393 0.75738 0.56156 0.84633 0.91222 0.85940 0.20134 0.08076 0.13676 1.17435 0.81408 0.75384 0.52593 0.90274 0.88204 0.85230 -0.00091 0.16625 0.18363 1.17438 0.81407 0.75655 0.52743 0.84668 0.91724 0.86069 0.14406 0.02304 0.17253 1.17419 0.81433 0.73368 0.71741 0.88100 0.97108 0.86060 0.15076 0.21053 0.15644 1.17435 0.81408 0.75445 0.53943 0.92464 0.87423 0.83670 0.10419 0.13672 0.10101 1.17435 0.81411 0.75501 0.53072 0.83681 0.94848 0.85219 0.09440 0.15120 0.08664 0.51525 0.16695 0.51174 0.18166 0.51439 0.22406 0.51641 0.20841 0.51499 0.21397 0.51579 0.20776 0.52011 0.21322 0.52242 0.23391 0.51047 0.20789 0.51198 0.22246 0.51073 0.21510 0.50575 0.21970 0.51334 0.22612 0.51402 0.23142 0.50604 0.21997 0.51287 0.22505 0.51528 0.22818 0.52277 0.24426 0.52411 0.24523 0.51750 0.22256 0.51329 0.20566 0.51857 0.23361 0.51898 0.23499 0.51461 0.23978 0.51377 0.24273 0.50555 0.20211 0.51779 0.22959 0.51748 0.22627 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 50 51 52 53 O N N N C 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 H H H H -0.225379 -0.048125 -0.253390 -0.225285 -0.443244 -0.324071 -0.327646 -0.473804 -0.602879 -0.728647 -0.734150 0.244001 0.320881 0.279713 0.089295 -0.316913 -0.363074 0.050335 -0.320273 -0.344053 -0.254247 -0.236674 -0.670031 -0.259794 -0.243904 0.317798 0.306599 0.261555 0.275175 0.271035 0.276450 0.266673 0.243671 0.281643 0.265558 0.274174 0.274549 0.260538 0.254555 0.273992 0.262081 0.256532 0.232965 0.230656 0.259941 0.281046 0.247828 0.246025 0.245611 0.243492 0.292346 0.252628 0.256243 1.00000 -10.10101 -10.09385 -10.09150 -10.08844 -10.07625 -10.05179 -10.04578 -10.04443 -10.03942 -10.03445 -10.01334 -10.00877 -10.00647 -10.00450 -10.00348 -9.99908 -9.99808 -9.99663 -9.99620 -9.99521 -1.07071 -1.03565 -0.98951 -0.94817 -0.87722 -0.86658 -0.86200 -0.84940 -0.83754 -0.79481 -0.78468 -0.78330 -0.77233 -0.75936 -0.73659 -0.72751 -0.71757 -0.68015 -0.67482 -0.64806 -0.64613 -0.63564 -0.62594 -0.61336 -0.61044 -0.59668 -0.57488 -0.57227 -0.55824 -0.55662 -0.54782 -0.53242 -0.53071 -0.51972 -0.51796 -0.51052 -0.50266 -0.50119 -0.49781 -0.49535 -0.49262 -0.49128 -0.48531 -0.47983 -0.47601 -0.47198 -0.46676 -0.46425 -0.45990 -0.45350 -0.44477 -0.44048 -0.43064 -0.42337 -0.41761 -0.41134 -0.40787 -0.40282 -0.40051 -0.35773 -0.34193 -0.32605 -0.31889 -0.29420 -0.28709 -0.27407 -0.15985 -0.13831 -0.13145 -0.13074 -0.11939 -0.08436 -0.08334 -0.08001 -0.07702 -0.06917 -0.06343 -0.06096 -0.04408 -0.03667 -0.02628 -0.02143 -0.01727 -0.01213 -0.00616 -0.00315 0.00447 0.00860 0.01441 0.01677 0.01985 0.02268 0.02707 0.03155 0.03883 0.04293 0.04427 0.04575 0.05120 0.05668 0.05920 0.06125 0.06461 0.06930 0.07710 0.07818 0.08211 0.08987 0.09344 0.09448 0.10304 0.10629 0.11470 0.11620 0.12295 0.12747 0.13045 0.13287 0.14170 0.14876 0.15381 0.15549 0.15797 0.16443 0.17186 0.17313 0.18009 0.18566 0.19085 0.19136 0.19600 0.19953 0.20334 0.20559 0.21501 0.22073 0.22530 0.22811 0.23754 0.23954 0.24093 0.25119 0.25817 0.26010 0.26659 0.26931 0.27434 0.28365 0.28407 0.28766 0.29327 0.29801 0.30179 0.30717 0.31120 0.31578 0.32223 0.32658 0.32835 0.33769 0.33991 0.34596 0.35158 0.35520 0.36736 0.37335 0.37744 0.38992 0.39246 0.39394 0.40072 0.40813 0.41117 0.42072 0.43472 0.44757 0.45222 0.47166 0.49352 0.49713 0.51559 0.52567 0.52846 0.53850 0.54768 0.55299 0.56533 0.56715 0.58909 0.59546 0.60470 0.61218 0.62345 0.63361 0.63886 0.67908 0.68809 0.70059 0.72744 0.73527 0.75410 0.76674 0.77448 0.78997 0.80460 0.81645 0.82017 0.83262 0.83707 0.84408 0.85078 0.86268 0.86856 0.87141 0.88226 0.89224 0.89846 0.91801 0.92158 0.92752 0.93179 0.94292 0.94461 0.95574 0.96629 0.97726 0.98629 0.99423 1.01653 1.02443 1.03317 1.05353 1.06121 1.06688 1.07100 1.07720 1.09135 1.10018 1.11329 1.11823 1.12935 1.15018 1.16689 1.19204 1.19919 1.20382 1.23190 1.25197 1.25893 1.31057 1.37838 1.40190 1.46057 1.46657 1.49587 1.62450 22.17739 22.27191 22.31361 22.40453 22.41861 22.42277 22.43797 22.46922 22.47933 22.48303 22.48738 22.49187 22.49999 22.51190 22.51459 22.57240 22.57864 22.59142 22.61999 22.68370 22.70039 31.31371 31.46293 31.48395 41.48669 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 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5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 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 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 46 H 1S 2S 47 H 1S 2S 48 H 1S 2S 49 H 1S 2S 50 H 1S 2S 51 H 1S 2S 52 H 1S 2S 53 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 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 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S|49 H 1S|2S|50 H 1S|2S|51 H 1S|2S|52 H 1S|2S|53 H 1S|2S 1.13253 0.85916 0.97270 0.87424 1.08786 1.15534 1.12817 0.38946 0.34578 0.31371 1.15952 0.83078 0.82962 0.79794 0.99386 0.99001 0.98606 0.18775 0.16423 0.15975 1.15908 0.83113 0.79709 0.79378 0.91037 0.93479 1.25118 0.08995 0.06728 0.45829 1.15920 0.83099 0.81705 0.75624 1.12011 0.98668 0.96808 0.35999 0.11086 0.12306 1.17440 0.81396 0.73705 0.66000 0.70101 0.95912 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0.24386 0.50903 0.24136 0.51142 0.25319 0.50447 0.21675 0.51347 0.23899 0.51310 0.23526 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 50 51 52 53 O N N N C 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 H H H H -0.258957 -0.099499 -0.292945 -0.232258 -0.369974 -0.290278 -0.297885 -0.451645 -0.574716 -0.697976 -0.702957 0.247457 0.318264 0.265899 0.114009 -0.313649 -0.347466 0.052366 -0.305065 -0.334526 -0.243897 -0.224922 -0.642351 -0.246600 -0.246923 0.295697 0.278590 0.253883 0.262815 0.255869 0.268364 0.262843 0.209960 0.280686 0.255186 0.265252 0.268417 0.246862 0.249437 0.268728 0.256581 0.245759 0.234210 0.225053 0.258376 0.284848 0.244143 0.241961 0.249619 0.235394 0.278783 0.247538 0.251638 1.00000 -5.60085674e+00 -2.26035416e+00 -2.82347362e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -14.2360 -5.7452 -0.7177 15.3683 -66.3003 -125.9235 -135.3352 2.8660 -2.4608 -8.8996 42.8860 -16.7371 -26.1489 2.8660 -2.4608 -8.8996 -173.3582 1.3878 10.1400 -7.3741 -73.8177 55.7155 -21.7665 -14.3481 -46.4679 -0.5681 -4863.5788 -3166.2990 -1768.3485 -67.4908 60.4470 35.8091 -15.6171 119.8870 37.6223 -1398.3671 -1225.2895 -835.9427 36.8880 -79.6245 -79.4106 0 -1054.866836 7.61E-9 2.235E-5 31.8846944,-12.4436446,-19.4410498,2.1308366,-1.8295122,-6.6166657 C01 [X(C21H28N3O1)] -5.2720503 -2.193548 -0.2971993 @ -0.000006596 -0.000019225 -0.000006120 0.000017835 0.000000925 0.000026420 0.000061246 -0.000008148 0.000038230 0.000016680 -0.000008827 0.000034333 -0.000041484 -0.000046130 -0.000040321 0.000018442 0.000013564 0.000011804 -0.000005558 -0.000045475 0.000000958 -0.000074050 0.000001231 -0.000023857 -0.000007307 0.000019905 0.000035585 0.000016016 0.000045639 -0.000020809 0.000001373 -0.000018477 -0.000026851 -0.000023851 0.000020412 -0.000015530 -0.000040316 0.000019666 -0.000035708 0.000035508 -0.000055423 -0.000011493 -0.000007254 0.000016153 -0.000016363 -0.000025889 0.000023686 -0.000005682 0.000023793 -0.000048426 0.000034933 0.000006705 0.000077976 0.000038562 -0.000007628 0.000055561 0.000042349 0.000016529 -0.000030047 0.000046102 -0.000003879 -0.000010604 -0.000000177 -0.000021908 0.000022308 -0.000019723 0.000003252 0.000001601 -0.000076521 0.000015088 -0.000011261 -0.000014492 0.000001410 0.000026027 -0.000014949 0.000017976 0.000019403 0.000001130 -0.000003836 0.000006945 0.000014936 -0.000005803 -0.000020684 0.000001874 0.000014667 0.000007390 0.000002262 0.000014721 0.000008143 -0.000016849 0.000008836 0.000011195 0.000005814 0.000002576 -0.000019021 -0.000003852 0.000003737 -0.000010254 0.000007989 0.000009397 0.000003193 0.000000517 0.000002726 -0.000005213 -0.000017961 -0.000002002 -0.000013642 0.000002755 -0.000009291 -0.000035497 0.000009944 0.000011061 -0.000021337 -0.000003767 -0.000004288 -0.000016883 0.000011232 -0.000011143 0.000011287 0.000022401 0.000000766 -0.000001756 0.000014420 -0.000010015 0.000011210 -0.000007751 0.000008099 -0.000016604 -0.000003749 -0.000022344 0.000018036 -0.000023363 0.000004459 -0.000009014 -0.000009919 -0.000004472 0.000011162 -0.000005471 0.000009364 0.000000858 -0.000015220 -0.000005734 -0.000005308 -0.000008144 0.000011049 0.000020018 0.000010093 -0.000004216 0.000002677 0.000016536 -0.000005058 -0.000010960 0.000015641 0.000007627 -0.000001430 -0.000005458 -0.000007016 0.000013475 0.000003282 310.2441999999998 AuxInfo=1/0/N:10,11,23,9,6,7,25,22,24,21,20,17,19,16,8,5,15,13,14,12,18,4,3,2,1/E:(1,2)(5,6)/CRV:7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,17.3,18.3,19.3,20.3,21.3,24.4,25.1/rA:53O1N4NNCCCCCCCC3C3C3C3C3C3C3C3C3C3C3CC3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s2;s2;s2;s3s5;s2;s6;s7;s3;s3;s4s12;s13;s12;s13;s1s4s15;s14;s15;s16;s17;s4;s19s21;s20s22;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s16;s17;s19;s20;s21;s22;s23;s23;s23;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2076 CBGUSER 000078552 EM64L-G09RevD.01 13-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 153 C1[X(C21H28N3O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 310.2441999999998 1 1 AuxInfo=1/0/N:10,11,23,9,6,7,25,22,24,21,20,17,19,16,8,5,15,13,14,12,18,4,3,2,1/E:(1,2)(5,6)/CRV:7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,17.3,18.3,19.3,20.3,21.3,24.4,25.1/rA:53O1N4NNCCCCCCCC3C3C3C3C3C3C3C3C3C3C3CC3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s2;s2;s2;s3s5;s2;s6;s7;s3;s3;s4s12;s13;s12;s13;s1s4s15;s14;s15;s16;s17;s4;s19s21;s20s22;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s16;s17;s19;s20;s21;s22;s23;s23;s23;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-29485.inp" -scrdir="/scratch/" chk=000078552-Freq.chk nprocshared=4 mem=3GB #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 000078552 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 16 14 14 14 12 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 1 1 1 1 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 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 2 2 0 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 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 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| 0.000299 0.000084 0.079182 0.023707 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.921111e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2268.7739273512 306 712 306 91 91 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 53 53 53 1.00e+00 60 F C21H28N3O(1+) 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 0 0 0 0 310.2441999999998 AuxInfo=1/0/N:10,11,23,9,6,7,25,22,24,21,20,17,19,16,8,5,15,13,14,12,18,4,3,2,1/E:(1,2)(5,6)/CRV:7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,17.3,18.3,19.3,20.3,21.3,24.4,25.1/rA:53O1N4NNCCCCCCCC3C3C3C3C3C3C3C3C3C3C3CC3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s2;s2;s2;s3s5;s2;s6;s7;s3;s3;s4s12;s13;s12;s13;s1s4s15;s14;s15;s16;s17;s4;s19s21;s20s22;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s16;s17;s19;s20;s21;s22;s23;s23;s23;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2664925 0.1679500 0.1382085 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= 21321 NPrTT= 107562 LenC2= 18813 LenP2D= 57961. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 306 RedAO= T EigKep= 4.83D-04 NBF= 306 NBsUse= 306 1.00D-06 EigRej= -1.00D+00 NBFU= 306 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= 299 299 299 299 300 MxSgAt= 53 MxSgA2= 53. 1 Closed 1 0 1 -1054.39876219019 -1054.14686695939 0.251895230804 -1054.62924655638 -0.482379596993 -1054.63552642225 -0.006279865872 -1054.79149587784 -0.155969455586 -1054.86312703036 -0.071631152523 -1054.86473290566 -0.001605875299 -1054.86663777287 -0.001904867205 -1054.86672500228 -0.000087229409 -1054.86672959607 -0.000004593793 -1054.86677476373 -0.000045167657 -1054.86678496846 -0.000010204733 -1054.86677856537 0.000006403090 -1054.86678549268 -0.000006927313 -1054.86678584021 -0.000000347524 -1054.86678584278 -0.000000002579 -1054.86678584328 -0.000000000492 -1054.86678584326 0.000000000018 -1054.86678584333 -0.000000000069 -1054.86678584 19 1.049411030192e+03 -6.967241250643e+03 2.594189507257e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 303748 IEndB= 303748 NGot= 402653184 MDV= 402460019 LenX= 402460019 LenY= 402365942 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. Using compressed storage, NAtomX= 53. Will process 54 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=111 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= 402652344 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 780000000 NMat= 162 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 162 NMatS0= 162 NMatT0= 0 NMatD0= 162 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 162 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 159 vectors produced by pass 0 Test12= 1.96D-14 1.00D-09 XBig12= 5.09D+02 8.82D+00. AX will form 159 AO Fock derivatives at one time. 159 vectors produced by pass 1 Test12= 1.96D-14 1.00D-09 XBig12= 1.13D+02 1.77D+00. 159 vectors produced by pass 2 Test12= 1.96D-14 1.00D-09 XBig12= 4.15D-01 4.57D-02. 159 vectors produced by pass 3 Test12= 1.96D-14 1.00D-09 XBig12= 1.75D-04 8.10D-04. 83 vectors produced by pass 4 Test12= 1.96D-14 1.00D-09 XBig12= 1.95D-08 1.14D-05. 7 vectors produced by pass 5 Test12= 1.96D-14 1.00D-09 XBig12= 1.91D-12 1.24D-07. 3 vectors produced by pass 6 Test12= 1.96D-14 1.00D-09 XBig12= 2.64D-15 4.41D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 729 with 162 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 247.45 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 243.991 -22.859 278.358 25.648 12.015 219.991 400.415 -36.537 511.155 82.971 59.980 444.139 (Enter /mnt/data/applications/G09/g09/l716.exe) PT13067.400S 2017-06-13T11:14:29.000+02:00 -18.81839 -14.27193 -14.13292 -14.13217 -10.10404 -10.10101 -10.09385 -10.09149 -10.08843 -10.07625 -10.05180 -10.04579 -10.04443 -10.03941 -10.03445 -10.01334 -10.00876 -10.00647 -10.00450 -10.00348 -9.99908 -9.99808 -9.99663 -9.99620 -9.99521 -1.07071 -1.03565 -0.98951 -0.94816 -0.87721 -0.86657 -0.86200 -0.84940 -0.83754 -0.79481 -0.78468 -0.78331 -0.77233 -0.75936 -0.73659 -0.72751 -0.71757 -0.68015 -0.67483 -0.64806 -0.64613 -0.63564 -0.62593 -0.61336 -0.61044 -0.59668 -0.57487 -0.57227 -0.55824 -0.55662 -0.54782 -0.53241 -0.53071 -0.51972 -0.51796 -0.51052 -0.50266 -0.50119 -0.49781 -0.49536 -0.49262 -0.49128 -0.48531 -0.47983 -0.47601 -0.47198 -0.46676 -0.46425 -0.45990 -0.45350 -0.44477 -0.44048 -0.43065 -0.42337 -0.41761 -0.41134 -0.40786 -0.40281 -0.40051 -0.35773 -0.34193 -0.32605 -0.31890 -0.29420 -0.28709 -0.27406 -0.15984 -0.13831 -0.13145 -0.13074 -0.11939 -0.08436 -0.08334 -0.08000 -0.07702 -0.06917 -0.06343 -0.06096 -0.04408 -0.03667 -0.02627 -0.02142 -0.01727 -0.01213 -0.00616 -0.00314 0.00448 0.00861 0.01442 0.01677 0.01986 0.02268 0.02708 0.03155 0.03883 0.04293 0.04428 0.04575 0.05120 0.05669 0.05920 0.06126 0.06461 0.06931 0.07711 0.07819 0.08211 0.08987 0.09343 0.09448 0.10305 0.10628 0.11472 0.11620 0.12295 0.12746 0.13042 0.13288 0.14168 0.14876 0.15383 0.15550 0.15797 0.16444 0.17187 0.17312 0.18011 0.18565 0.19085 0.19135 0.19600 0.19953 0.20335 0.20558 0.21507 0.22073 0.22532 0.22814 0.23754 0.23952 0.24095 0.25121 0.25818 0.26008 0.26659 0.26933 0.27436 0.28366 0.28408 0.28767 0.29327 0.29801 0.30180 0.30719 0.31121 0.31577 0.32225 0.32662 0.32836 0.33775 0.33993 0.34597 0.35163 0.35519 0.36735 0.37336 0.37745 0.38992 0.39246 0.39395 0.40075 0.40815 0.41120 0.42078 0.43472 0.44758 0.45221 0.47165 0.49353 0.49712 0.51559 0.52568 0.52846 0.53848 0.54767 0.55301 0.56533 0.56718 0.58909 0.59547 0.60469 0.61222 0.62344 0.63359 0.63884 0.67908 0.68811 0.70060 0.72743 0.73528 0.75410 0.76670 0.77448 0.78997 0.80461 0.81646 0.82017 0.83262 0.83706 0.84406 0.85079 0.86267 0.86856 0.87141 0.88228 0.89224 0.89845 0.91801 0.92157 0.92752 0.93178 0.94292 0.94461 0.95572 0.96626 0.97725 0.98630 0.99422 1.01653 1.02443 1.03318 1.05354 1.06120 1.06686 1.07099 1.07720 1.09135 1.10019 1.11332 1.11826 1.12936 1.15018 1.16690 1.19205 1.19920 1.20382 1.23189 1.25200 1.25894 1.31056 1.37839 1.40191 1.46060 1.46660 1.49588 1.62453 22.17740 22.27191 22.31361 22.40454 22.41861 22.42277 22.43798 22.46922 22.47933 22.48304 22.48738 22.49188 22.49999 22.51191 22.51459 22.57240 22.57865 22.59142 22.61999 22.68370 22.70039 31.31371 31.46295 31.48394 41.48669 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 50 51 52 53 O N N N C 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 H H H H -0.259005 -0.099574 -0.292812 -0.232498 -0.369517 -0.290164 -0.297884 -0.451741 -0.574655 -0.698091 -0.702991 0.247336 0.318198 0.266159 0.113669 -0.313485 -0.347465 0.052599 -0.305051 -0.334556 -0.243902 -0.224823 -0.642298 -0.246585 -0.246932 0.295647 0.278433 0.253879 0.262784 0.255882 0.268342 0.262845 0.209937 0.280683 0.255140 0.265256 0.268422 0.246856 0.249433 0.268738 0.256589 0.245778 0.234212 0.225058 0.258371 0.284854 0.244137 0.241918 0.249597 0.235361 0.278767 0.247516 0.251637 1.00000 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 O N N N C C C C C C C C C C C C C C C C C C C C C -0.259005 -0.099574 -0.292812 -0.232498 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