Gaussian 09 GINC-KIMIK2070 CBGUSER 000239123 EM64L-G09RevD.01 10-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 355.71189999999973 0 1 AuxInfo=1/0/N:24,25,26,27,9,11,10,12,23,17,19,18,20,21,14,6,7,22,15,16,8,13,5,1,3,4,2/E:(1,2,3,4)(5,6,7,8)(10,11,12,13)(16,17)(19,20)(25,26)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3/rA:52ClONNCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCCCHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s5;s6;s7;s6;s7;s2s8;s8;s3;s4;s9s15;s10s16;s11s15;s12s16;s13;s1s14;s21s22;s3;s3;s4;s4;s5;s9;s10;s11;s12;s14;s17;s18;s19;s20;s21;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s27;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-24509.inp" -scrdir="/scratch/" chk=000239123.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=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=-1,11=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=-1,11=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 000239123 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 35 16 14 14 12 12 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 34.9688527 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 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 3 0 2 2 0 0 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 2 2 3 3 3 4 4 4 5 5 5 5 6 6 7 7 8 8 9 9 10 10 11 11 12 12 13 14 14 15 15 16 16 17 18 19 20 21 21 22 23 24 24 24 25 25 25 26 26 26 27 27 27 22 13 52 15 24 25 16 26 27 6 7 8 28 9 11 10 12 13 14 17 29 18 30 19 31 20 32 21 22 33 17 19 18 20 34 35 36 37 23 38 23 39 40 41 42 43 44 45 46 47 48 49 50 51 1.7273 1.3727 0.9945 1.4289 1.4901 1.49 1.4257 1.4895 1.4892 1.5164 1.517 1.5163 1.1301 1.4036 1.4017 1.4038 1.4019 1.4153 1.399 1.392 1.0903 1.3911 1.0909 1.3928 1.0915 1.3923 1.0922 1.4061 1.397 1.0941 1.4146 1.4138 1.4158 1.4145 1.0876 1.0879 1.0875 1.0877 1.3925 1.0891 1.3976 1.09 1.1011 1.1021 1.1044 1.1022 1.101 1.1044 1.1011 1.1024 1.1045 1.1011 1.1046 1.1024 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 13 15 15 24 16 16 26 6 6 6 7 7 8 5 5 9 5 5 10 5 5 13 6 6 17 7 7 18 6 6 19 7 7 20 2 2 8 8 8 22 3 3 17 4 4 18 9 9 15 10 10 16 11 11 15 12 12 16 13 13 23 1 1 14 21 21 22 3 3 3 40 40 41 3 3 3 43 43 44 4 4 4 46 46 47 4 4 4 49 49 50 2 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 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 24 24 24 24 24 24 25 25 25 25 25 25 26 26 26 26 26 26 27 27 27 27 27 27 52 24 25 25 26 27 27 7 8 28 8 28 28 9 11 11 10 12 12 13 14 14 17 29 29 18 30 30 19 31 31 20 32 32 8 21 21 22 33 33 17 19 19 18 20 20 15 34 34 16 35 35 15 36 36 16 37 37 23 38 38 14 23 23 22 39 39 40 41 42 41 42 42 43 44 45 44 45 45 46 47 48 47 48 48 49 50 51 50 51 51 112.6267 116.1086 116.1441 111.2169 116.3798 116.5068 111.4511 111.1429 112.6332 106.9866 112.19 107.5161 105.9604 119.3507 121.9649 118.6841 119.2327 122.0402 118.7187 120.3431 122.1963 117.4333 121.0146 119.8915 119.0925 120.9964 119.7927 119.2074 120.9653 119.7944 119.2403 120.9708 119.77 119.2592 123.815 113.7514 122.4239 119.8874 120.2984 119.8126 120.5728 120.7395 118.3843 120.441 120.8785 118.3698 120.4376 119.0952 120.4626 120.4444 119.1627 120.3907 120.5125 118.9894 120.492 120.4898 118.9662 120.5399 119.1707 119.2157 121.6135 118.7794 118.7891 122.4313 118.636 120.6498 120.7137 113.8569 109.4166 109.456 108.54 108.5338 106.7944 109.4017 113.8718 109.4408 108.5322 106.7969 108.5539 113.7728 109.4236 109.5581 108.5491 108.524 106.7725 113.8449 109.474 109.4342 108.6042 108.5114 106.7246 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 52 52 24 24 25 25 15 15 15 25 25 25 15 15 15 24 24 24 26 26 27 27 16 16 16 27 27 27 16 16 16 26 26 26 7 7 8 8 28 28 6 6 8 8 28 28 6 6 7 7 28 28 5 5 11 11 5 5 9 9 5 5 12 12 5 5 10 10 5 5 14 14 5 5 13 13 6 6 29 29 7 7 30 30 6 6 31 31 7 7 32 32 2 2 8 8 8 8 33 33 3 3 19 19 3 3 17 17 4 4 20 20 4 4 18 18 13 13 38 38 1 1 14 14 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 21 21 21 21 22 22 22 22 13 13 15 15 15 15 24 24 24 24 24 24 25 25 25 25 25 25 16 16 16 16 26 26 26 26 26 26 27 27 27 27 27 27 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 11 11 11 11 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 17 17 17 17 19 19 19 19 18 18 18 18 20 20 20 20 23 23 23 23 23 23 23 23 8 21 17 19 17 19 40 41 42 40 41 42 43 44 45 43 44 45 18 20 18 20 46 47 48 46 47 48 49 50 51 49 50 51 9 11 9 11 9 11 10 12 10 12 10 12 13 14 13 14 13 14 17 29 17 29 19 31 19 31 18 30 18 30 20 32 20 32 2 21 2 21 22 33 22 33 15 34 15 34 16 35 16 35 15 36 15 36 16 37 16 37 23 38 23 38 1 23 1 23 9 34 9 34 11 36 11 36 10 35 10 35 12 37 12 37 22 39 22 39 21 39 21 39 -16.0138 165.1013 -26.9565 159.4705 -160.5481 25.8789 -63.7836 174.5805 57.8733 71.9939 -49.642 -166.3491 -174.5209 63.8541 -57.8279 49.7185 -71.9065 166.4115 -27.7308 158.7744 -162.441 24.0643 -64.7083 173.6966 56.9532 72.1895 -49.4056 -166.149 64.1823 -57.5706 -174.2141 -72.6563 165.5908 48.9473 -144.7303 35.4918 88.402 -91.3758 -27.6299 152.5923 81.8284 -97.1023 -151.0613 30.008 -34.9485 146.1208 -169.2642 8.7861 64.4286 -117.5212 -52.6193 125.4309 -179.6241 -0.0615 0.1611 179.7237 179.6245 -0.4559 -0.1547 179.7648 -179.8134 -0.5016 -0.8469 178.4648 179.817 -0.2062 0.881 -179.1422 -2.1754 176.6154 179.6835 -1.5257 -177.1169 2.4275 0.9872 -179.4684 -0.3061 -179.5336 -179.8721 0.9004 0.0203 -179.445 -179.2954 1.2393 0.2939 179.4006 -179.6261 -0.5193 -0.0887 179.1818 179.9343 -0.7951 179.7959 -0.3106 0.8935 -179.2131 179.9972 0.1489 0.4506 -179.3978 -173.2902 5.9266 0.4315 179.6483 173.2853 -5.808 -0.4256 -179.5188 -172.8855 6.5731 0.7699 -179.7714 172.8902 -6.3689 -0.7364 -179.9954 0.285 -179.9581 -179.6058 0.1511 179.3441 -0.4127 -0.8075 179.4357 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 279 312 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 52 52 52 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= 23436 NPrTT= 118011 LenC2= 19273 LenP2D= 58436. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 328 RedAO= T EigKep= 4.21D-04 NBF= 328 NBsUse= 328 1.00D-06 EigRej= -1.00D+00 NBFU= 328 Using GEDIIS/GDIIS optimizer. local minimum Step number 12 out of a maximum of 279 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00075 0.00287 0.00502 0.00512 0.00543 0.00548 0.00636 0.00716 0.00928 0.01319 0.01377 0.01426 0.01433 0.01631 0.01738 0.01826 0.01922 0.01936 0.01997 0.02015 0.02023 0.02026 0.02045 0.02085 0.02086 0.02093 0.02099 0.02102 0.02106 0.02119 0.02125 0.02129 0.02132 0.02133 0.02138 0.02142 0.02158 0.02212 0.03024 0.04482 0.06470 0.06807 0.06911 0.06914 0.06937 0.06963 0.07114 0.07165 0.07222 0.07249 0.15403 0.15706 0.15899 0.15968 0.15999 0.15999 0.15999 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16001 0.16005 0.16010 0.16028 0.16065 0.16095 0.16150 0.16683 0.19578 0.20323 0.21342 0.22006 0.22015 0.22706 0.22953 0.23033 0.23899 0.24045 0.24473 0.24832 0.24873 0.24965 0.24996 0.24999 0.25020 0.25043 0.25363 0.26763 0.27564 0.30308 0.30537 0.30759 0.31605 0.32874 0.33041 0.33171 0.33209 0.33270 0.33416 0.33428 0.33439 0.33445 0.33466 0.33498 0.33503 0.33563 0.33569 0.33673 0.34038 0.34401 0.34573 0.34666 0.34743 0.34775 0.34798 0.34859 0.34941 0.35084 0.35110 0.35266 0.35730 0.39185 0.40329 0.40699 0.41207 0.41386 0.41709 0.43337 0.43735 0.44008 0.44274 0.44522 0.45192 0.45608 0.45736 0.46002 0.46273 0.46738 0.46972 0.47659 0.48462 0.49238 0.50103 0.51880 RFO step: Lambda=-1.35212673D-07. 1 2 3 0.00168476 0.00000239 0.00000000 0.00000207 0.00000126 0.00000126 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 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 3.46306 2.65353 1.88768 2.64667 2.77178 2.77156 2.64194 2.77344 2.77364 2.90035 2.91084 2.91327 2.10330 2.67777 2.67647 2.68327 2.68347 2.69938 2.67228 2.65990 2.07492 2.65702 2.07442 2.66034 2.07084 2.65872 2.07274 2.66679 2.65837 2.06594 2.70499 2.70495 2.70783 2.70655 2.06673 2.06650 2.06692 2.06661 2.66706 2.06707 2.65918 2.06675 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2.77161 2.64200 2.77350 2.77368 2.90037 2.91085 2.91316 2.10328 2.67780 2.67648 2.68336 2.68337 2.69936 2.67231 2.65987 2.07493 2.65694 2.07443 2.66033 2.07085 2.65878 2.07275 2.66678 2.65834 2.06593 2.70497 2.70492 2.70792 2.70644 2.06675 2.06651 2.06694 2.06664 2.66712 2.06706 2.65913 2.06675 2.09744 2.08168 2.09699 2.08177 2.09729 2.09701 2.09649 2.08121 2.09645 2.09657 2.09626 2.08127 1.91743 2.09420 2.09442 2.09439 2.09486 2.09508 2.09323 1.96374 1.98169 1.85176 1.96076 1.85364 1.83915 2.09544 2.14070 2.04672 2.09569 2.14065 2.04462 2.07744 2.14279 2.06163 2.12944 2.08108 2.07265 2.12969 2.07850 2.07494 2.12484 2.08510 2.07314 2.12562 2.08036 2.07714 2.12642 2.04057 2.11579 2.09297 2.08593 2.10412 2.11757 2.11896 2.04665 2.11707 2.11876 2.04735 2.10703 2.07469 2.10147 2.10776 2.07396 2.10146 2.11170 2.07177 2.09970 2.11132 2.07165 2.10020 2.09749 2.07340 2.11227 2.07496 2.07609 2.13211 2.06594 2.10748 2.10975 1.95434 1.91007 1.95192 1.88245 1.88094 1.88138 1.91045 1.95379 1.95225 1.88185 1.88169 1.88106 1.95205 1.90992 1.95223 1.88212 1.88273 1.88215 1.95221 1.95201 1.90992 1.88238 1.88241 1.88227 -0.38935 2.78255 -0.00753 3.13791 -3.12927 0.01617 -1.06167 3.13512 1.05159 2.06007 -0.02633 -2.10986 3.13641 1.05086 -1.06240 0.01467 -2.07088 2.09905 -0.00730 3.13853 3.14087 0.00352 -1.05125 -3.13569 1.06291 2.08376 -0.00068 -2.08526 1.06037 -1.05330 -3.13790 -2.07464 2.09487 0.01027 -2.49550 0.67438 1.53600 -1.57730 -0.47570 2.69418 1.44935 -1.61841 -2.57134 0.64409 -0.56932 2.64610 -3.02430 0.06108 1.00569 -2.19212 -1.00513 2.08024 -3.11589 0.01972 -0.00109 3.13451 3.11371 -0.04429 -0.00034 3.12485 -3.07575 0.05417 -0.00401 3.12591 3.07230 -0.08177 0.00251 3.13163 -0.05284 3.05715 -3.14084 -0.03086 -3.06891 0.05372 0.01695 3.13958 0.00198 -3.13985 -3.13365 0.00770 0.00591 -3.13599 -3.12404 0.01724 0.00088 3.13632 -3.12441 0.01103 -0.00291 3.13316 -3.13205 0.00402 3.13163 -0.01579 0.02015 -3.12727 -3.14124 0.00768 0.01951 -3.11475 -3.13928 0.00256 -0.00138 3.14046 3.13788 0.00254 -0.00002 -3.13536 3.13973 -0.00155 -0.00593 3.13598 -3.14119 0.00602 0.00448 -3.13150 0.00475 3.14015 -3.13089 0.00452 3.13017 -0.00523 -0.01876 3.12903 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000082 0.000014 0.009120 0.001685 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.461606e-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 1 2 2 3 3 3 4 4 4 5 5 5 5 6 6 7 7 8 8 9 9 10 10 11 11 12 12 13 14 14 15 15 16 16 17 18 19 20 21 21 22 23 24 24 24 25 25 25 26 26 26 27 27 27 22 13 52 15 24 25 16 26 27 6 7 8 28 9 11 10 12 13 14 17 29 18 30 19 31 20 32 21 22 33 17 19 18 20 34 35 36 37 23 38 23 39 40 41 42 43 44 45 46 47 48 49 50 51 1.8326 1.4042 0.9989 1.4006 1.4668 1.4666 1.3981 1.4676 1.4677 1.5348 1.5403 1.5416 1.113 1.417 1.4163 1.4199 1.42 1.4285 1.4141 1.4076 1.098 1.406 1.0977 1.4078 1.0958 1.4069 1.0968 1.4112 1.4067 1.0932 1.4314 1.4314 1.4329 1.4322 1.0937 1.0935 1.0938 1.0936 1.4113 1.0938 1.4072 1.0937 1.11 1.1016 1.1096 1.1016 1.1099 1.1096 1.1094 1.1013 1.1093 1.1094 1.1093 1.1014 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 13 15 15 24 16 16 26 6 6 6 7 7 8 5 5 9 5 5 10 5 5 13 6 6 17 7 7 18 6 6 19 7 7 20 2 2 8 8 8 22 3 3 17 4 4 18 9 9 15 10 10 16 11 11 15 12 12 16 13 13 23 1 1 14 21 21 22 3 3 3 40 40 41 3 3 3 43 43 44 4 4 4 46 46 47 4 4 4 49 49 50 2 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 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 24 24 24 24 24 24 25 25 25 25 25 25 26 26 26 26 26 26 27 27 27 27 27 27 52 24 25 25 26 27 27 7 8 28 8 28 28 9 11 11 10 12 12 13 14 14 17 29 29 18 30 30 19 31 31 20 32 32 8 21 21 22 33 33 17 19 19 18 20 20 15 34 34 16 35 35 15 36 36 16 37 37 23 38 38 14 23 23 22 39 39 40 41 42 41 42 42 43 44 45 44 45 45 46 47 48 47 48 48 49 50 51 50 51 51 109.8556 119.9959 120.0032 119.9856 120.0285 120.0496 119.9211 112.5104 113.5426 106.1002 112.3419 106.2115 105.3737 120.0585 122.6567 117.2661 120.0833 122.6438 117.1451 119.0332 122.7662 118.1244 122.009 119.2367 118.7534 122.0234 119.091 118.8823 121.7454 119.4667 118.7813 121.7897 119.1913 119.0151 121.8399 116.9182 121.2183 119.9269 119.5085 120.5557 121.3329 121.4077 117.259 121.2968 121.4029 117.2997 120.7266 118.8639 120.4095 120.7686 118.8215 120.4099 120.9937 118.6991 120.3062 120.9722 118.6945 120.3324 120.1818 118.7956 121.0218 118.8938 118.9573 122.1476 118.3762 120.7476 120.8752 111.9861 109.4422 111.8303 107.8583 107.7694 107.7859 109.4657 111.9555 111.848 107.8216 107.8044 107.7764 111.8456 109.4339 111.8535 107.837 107.8729 107.8352 111.8419 111.8598 109.4344 107.8507 107.8384 107.8533 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-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 = -0.0001|-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 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 52 52 24 24 25 25 15 15 15 25 25 25 15 15 15 24 24 24 26 26 27 27 16 16 16 27 27 27 16 16 16 26 26 26 7 7 8 8 28 28 6 6 8 8 28 28 6 6 7 7 28 28 5 5 11 11 5 5 9 9 5 5 12 12 5 5 10 10 5 5 14 14 5 5 13 13 6 6 29 29 7 7 30 30 6 6 31 31 7 7 32 32 2 2 8 8 8 8 33 33 3 3 19 19 3 3 17 17 4 4 20 20 4 4 18 18 13 13 38 38 1 1 14 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 21 21 21 21 22 22 22 13 13 15 15 15 15 24 24 24 24 24 24 25 25 25 25 25 25 16 16 16 16 26 26 26 26 26 26 27 27 27 27 27 27 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 11 11 11 11 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 17 17 17 17 19 19 19 19 18 18 18 18 20 20 20 20 23 23 23 23 23 23 23 8 21 17 19 17 19 40 41 42 40 41 42 43 44 45 43 44 45 18 20 18 20 46 47 48 46 47 48 49 50 51 49 50 51 9 11 9 11 9 11 10 12 10 12 10 12 13 14 13 14 13 14 17 29 17 29 19 31 19 31 18 30 18 30 20 32 20 32 2 21 2 21 22 33 22 33 15 34 15 34 16 35 16 35 15 36 15 36 16 37 16 37 23 38 23 38 1 23 1 23 9 34 9 34 11 36 11 36 10 35 10 35 12 37 12 37 22 39 22 39 21 39 21 -22.2716 159.4764 -0.5917 179.6585 -179.1717 1.0785 -60.7939 179.6532 60.2892 117.7864 -1.7665 -121.1305 179.6861 60.1828 -60.9002 1.1059 -118.3973 120.5197 -0.36 179.9028 179.9773 0.2401 -60.3469 -179.7789 60.7864 119.3163 -0.1157 -119.5504 60.5712 -60.5354 -179.9971 -119.092 119.8015 0.3398 -142.9196 38.6982 88.074 -90.3082 -27.1874 154.4304 83.0635 -92.7071 -147.3095 36.9199 -32.6017 151.6277 -173.2862 3.4783 57.6217 -125.6139 -57.5951 119.1693 -178.5188 1.1377 -0.0511 179.6054 178.3921 -2.5462 -0.0326 179.029 -176.2059 3.1245 -0.2076 179.1228 176.0126 -4.7137 0.125 179.3987 -3.028 175.1495 -179.9432 -1.7657 -175.8261 3.0937 0.9662 179.886 0.1161 -179.8767 -179.542 0.4652 0.3438 -179.6614 -178.9879 1.0069 0.0519 179.6825 -179.0159 0.6147 -0.1791 179.4719 -179.454 0.197 179.4182 -0.9059 1.1546 -179.1695 -179.9715 0.4456 1.1202 -178.4627 -179.8531 0.1396 -0.0933 179.8994 179.7711 0.1464 0.0115 -179.6132 179.8767 -0.118 -0.3757 179.6296 -179.9568 0.3979 0.2959 -179.3494 0.2721 179.9211 -179.3964 0.2525 179.3398 -0.3087 -1.0776 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 355.71189999999973 AuxInfo=1/0/N:24,25,26,27,9,11,10,12,23,17,19,18,20,21,14,6,7,22,15,16,8,13,5,1,3,4,2/E:(1,2,3,4)(5,6,7,8)(10,11,12,13)(16,17)(19,20)(25,26)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3/rA:52ClONNCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCCCHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s5;s6;s7;s6;s7;s2s8;s8;s3;s4;s9s15;s10s16;s11s15;s12s16;s13;s1s14;s21s22;s3;s3;s4;s4;s5;s9;s10;s11;s12;s14;s17;s18;s19;s20;s21;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s27;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.1732304 0.1194919 0.0815268 -9.94173 -9.93910 -9.93505 -9.92595 -9.92560 -9.92110 -9.92104 -9.91610 -9.90877 -9.90255 -9.90151 -9.90069 -9.89817 -9.89815 -9.89794 -9.89679 -9.89607 -9.89516 -9.89368 -9.89154 -9.89142 -9.89091 -9.17020 -6.99538 -6.98205 -6.98167 -0.96928 -0.86293 -0.85699 -0.81381 -0.78962 -0.76907 -0.75672 -0.72395 -0.68385 -0.67997 -0.67637 -0.67240 -0.65207 -0.64980 -0.64668 -0.62949 -0.59518 -0.58143 -0.55458 -0.54631 -0.54194 -0.53602 -0.51997 -0.50734 -0.48856 -0.47459 -0.46815 -0.44176 -0.44012 -0.43141 -0.41846 -0.41528 -0.41123 -0.40719 -0.40214 -0.39961 -0.39564 -0.38927 -0.38323 -0.38145 -0.37676 -0.37194 -0.36320 -0.36033 -0.35626 -0.35500 -0.34945 -0.34678 -0.34088 -0.33689 -0.33292 -0.32718 -0.32537 -0.32428 -0.31755 -0.31051 -0.30370 -0.29290 -0.28783 -0.28421 -0.25611 -0.25528 -0.25021 -0.24099 -0.22806 -0.22533 -0.21795 -0.17930 -0.17023 -0.16181 -0.03971 -0.03335 -0.02908 -0.02460 -0.01633 -0.01174 0.04017 0.05371 0.07080 0.07459 0.07597 0.08144 0.08912 0.09242 0.09661 0.09884 0.10353 0.10739 0.11613 0.12778 0.12960 0.13110 0.13365 0.13617 0.14195 0.14660 0.15322 0.15836 0.16248 0.16464 0.16692 0.16879 0.17090 0.17382 0.17890 0.18103 0.19263 0.19581 0.19746 0.20598 0.20835 0.21122 0.21335 0.21663 0.21937 0.22442 0.22743 0.23070 0.24143 0.24714 0.25164 0.25545 0.26588 0.26815 0.27617 0.28272 0.28913 0.29465 0.29960 0.30077 0.30364 0.30755 0.31270 0.31452 0.32119 0.32653 0.32945 0.33412 0.33794 0.34409 0.34520 0.34888 0.35349 0.36015 0.36173 0.36416 0.36809 0.37001 0.38094 0.38133 0.38314 0.38771 0.39470 0.39676 0.40853 0.41169 0.41595 0.41626 0.41861 0.42106 0.43107 0.43412 0.43697 0.44426 0.44725 0.44878 0.45463 0.45876 0.46283 0.47164 0.47945 0.48135 0.49054 0.50736 0.51918 0.52160 0.53295 0.53559 0.54631 0.54822 0.55940 0.56379 0.56895 0.58039 0.59119 0.60162 0.62341 0.62909 0.63935 0.64877 0.65632 0.65783 0.66317 0.67048 0.67830 0.69080 0.69461 0.70011 0.70752 0.72140 0.72689 0.74207 0.75154 0.76195 0.76598 0.78460 0.79090 0.79482 0.80233 0.81464 0.84639 0.85267 0.86031 0.88397 0.88887 0.90179 0.91325 0.91716 0.93746 0.95271 0.95485 0.95661 0.96736 0.97883 0.99237 1.00984 1.01410 1.02854 1.03579 1.04138 1.05025 1.05665 1.07145 1.07711 1.08034 1.08808 1.09363 1.09864 1.10070 1.10545 1.11992 1.12772 1.12967 1.13924 1.15982 1.17254 1.18405 1.19653 1.20759 1.21881 1.22511 1.23988 1.29917 1.30690 1.31816 1.32919 1.35712 1.42020 1.43415 1.46794 1.49465 1.50927 1.52668 1.56056 1.57618 1.76549 5.88996 5.92357 5.92589 8.88550 22.28650 22.38893 22.40065 22.53655 22.54126 22.55807 22.57656 22.58073 22.59012 22.59117 22.59538 22.60565 22.61187 22.65673 22.68432 22.69732 22.71390 22.75771 22.76780 22.77485 22.81544 22.81618 22.82823 31.55641 31.56284 41.55131 217.80357 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 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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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 27 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 1 0.6278 5.1217 -0.7360 5.2123 -138.4932 -166.9964 -161.1418 2.5898 -6.9572 -4.9885 17.0506 -11.4526 -5.5980 2.5898 -6.9572 -4.9885 -6.6690 68.2812 40.1330 66.2684 161.4321 -24.4363 23.5165 49.0004 -7.2893 28.1855 -8867.9906 -6324.1845 -1442.0570 -227.4242 -270.7469 -258.0476 -200.9422 -105.7248 -168.0030 -2498.3745 -1793.8596 -1387.0691 -147.5373 -6.3046 -76.8371 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 355.71189999999973 AuxInfo=1/0/N:24,25,26,27,9,11,10,12,23,17,19,18,20,21,14,6,7,22,15,16,8,13,5,1,3,4,2/E:(1,2,3,4)(5,6,7,8)(10,11,12,13)(16,17)(19,20)(25,26)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3/rA:52ClONNCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCCCHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s5;s6;s7;s6;s7;s2s8;s8;s3;s4;s9s15;s10s16;s11s15;s12s16;s13;s1s14;s21s22;s3;s3;s4;s4;s5;s9;s10;s11;s12;s14;s17;s18;s19;s20;s21;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s27;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.1683430 0.1158482 0.0780680 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= 312 312 313 313 313 MxSgAt= 52 MxSgA2= 52. 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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= 23436 NPrTT= 118011 LenC2= 19098 LenP2D= 57819. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 328 RedAO= T EigKep= 4.23D-04 NBF= 328 NBsUse= 328 1.00D-06 EigRej= -1.00D+00 NBFU= 328 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= 308 308 312 312 312 MxSgAt= 52 MxSgA2= 52. 1 Closed 1 0 1 -1534.23242189590 -1534.37578373146 -0.143361835566 -1534.61596386924 -0.240180137781 -1534.60078074799 0.015183121257 -1534.66156483514 -0.060784087152 -1534.66618759191 -0.004622756768 -1534.66641989478 -0.000232302874 -1534.66647212370 -0.000052228924 -1534.66647625353 -0.000004129829 -1534.66659838389 -0.000122130361 -1534.66661631382 -0.000017929932 -1534.66661517572 0.000001138109 -1534.66661653365 -0.000001357935 -1534.66661654308 -0.000000009428 -1534.66661654376 -0.000000000678 -1534.66661654378 -0.000000000020 -1534.66661654385 -0.000000000075 -1534.66661654 17 1.528826097553e+03 -8.599175912151e+03 3.032397573617e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 345342 IEndB= 345342 NGot= 402653184 MDV= 402432395 LenX= 402432395 LenY= 402324370 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. 2.46985447e-01 2.01503953e+00 -2.89545330e-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 17 8 7 7 6 6 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 -0.035345463 -0.012518461 -0.030806411 0.018587574 0.013278510 0.018257496 -0.013562186 -0.012942546 -0.012895000 -0.005654437 0.018433698 -0.011972117 -0.000552095 -0.002168496 0.012012623 0.005700813 -0.002873641 0.007379853 -0.002984220 -0.007784183 0.007310930 0.000162899 -0.002946256 0.001515548 0.000120764 -0.002783054 0.002270468 -0.001318834 0.001829020 0.004206536 0.005157684 -0.001366280 -0.004759665 -0.002769528 -0.004415651 -0.005529589 -0.002306488 -0.008713913 -0.005102266 -0.004894135 0.002028207 -0.003600887 -0.010362339 0.016609955 0.001973280 0.019608053 0.000852530 0.000464563 -0.006672722 -0.000164707 0.002870799 0.002537719 0.006451589 0.002912690 -0.001891367 0.003048574 -0.005511982 0.003643669 0.001554621 -0.006263609 0.000753697 0.000802008 0.001258370 0.018022382 0.007177393 0.015418047 -0.000128095 -0.007904730 -0.002035235 0.006799269 0.011126742 0.008607230 0.006902896 0.011129498 0.008528414 0.007219792 -0.011007982 0.007877290 0.007157272 -0.011511421 0.007704198 -0.000482599 0.002648719 -0.009153847 0.000956507 -0.002856590 0.003503775 -0.002316221 0.000170036 0.003552084 0.002078225 0.000568761 -0.001068596 -0.000785119 -0.002474411 -0.000785634 0.000592718 -0.000290771 0.001033455 -0.001782017 -0.000869221 0.002340577 -0.000009254 0.001656023 0.002419142 0.000735296 0.001069062 -0.002788873 0.000450812 -0.000855215 -0.002794734 0.002350040 -0.000965654 0.001263813 -0.000793856 -0.002450097 -0.001336048 -0.000717529 -0.006371917 -0.003313946 0.000401854 0.001153568 -0.001305874 -0.002388757 0.000567613 -0.001460041 -0.001041300 -0.000085314 0.001415132 -0.000840496 -0.006479553 -0.003160968 -0.002593477 0.000275589 -0.000762356 -0.005334223 0.003613577 -0.002846917 0.000522412 -0.000881061 -0.001367333 0.001649994 0.001862828 -0.001841245 -0.005489407 0.003736444 -0.002727313 0.001197509 0.002089455 -0.000779449 0.000216867 0.000906467 0.001545504 -0.000510554 -0.000959363 -0.001671883 0.035345463 0.007159547 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1534.68870176236 -1534.68872678178 -0.000025019421 -1534.68872632381 0.000000457969 -1534.68872693660 -0.000000612795 -1534.68872698135 -0.000000044751 -1534.68872699035 -0.000000009000 -1534.68872699049 -0.000000000136 -1534.68872699053 -0.000000000041 -1534.68872699056 -0.000000000027 -1534.68872699 9 1.527844165318e+03 -8.534246783354e+03 3.000664892337e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 345342 IEndB= 345342 NGot= 402653184 MDV= 402432395 LenX= 402432395 LenY= 402324370 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 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2.298043 2.526630 2.618550 2.388145 2.958542 2.658107 2.483387 2.378251 2.587334 2.539243 2.338812 2.200078 2.988859 2.262205 2.434139 2.242534 2.304539 2.348973 2.408616 2.388930 2.554522 2.601060 2.516726 2.614469 2.836021 3.052894 2.744089 2.697223 2.847367 2.924350 2.887746 2.853314 2.610303 2.793710 2.851044 2.934529 2.757288 2.843576 2.905124 2.846856 2.939265 2.618424 2.695272 2.975314 2.655003 2.934173 2.625484 2.904371 2.883534 2.946982 2.805654 2.603840 2.590757 3.039088 2.751019 2.800850 2.813785 2.762118 2.849090 2.789131 2.774616 2.675057 2.959351 3.075653 3.060849 3.155974 2.661126 2.639617 2.865392 2.812920 2.789610 2.918285 2.946270 2.969020 2.964269 3.273795 3.093851 3.938626 3.972670 5.174229 16.519976 16.518772 16.578249 34.864529 57.409722 57.406179 57.407352 57.391407 57.391483 57.407514 57.394351 57.394140 57.408074 57.410379 57.411366 57.406602 57.406754 57.398047 57.398015 57.400723 57.399609 57.398596 57.394659 57.398365 57.382926 57.385268 57.385709 80.069409 80.069544 105.843408 561.931642 1.527844165318D+03 PT10734.500S 2018-01-10T18:18:34.000+01:00 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|27 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 0.74380 1.22406 0.97419 1.01005 1.08402 0.92486 1.79246 1.80205 1.79475 0.22797 0.22715 0.22798 0.79462 0.91733 0.82158 0.74221 0.92912 0.79776 1.13224 0.85948 0.94416 0.89246 1.16203 1.10728 1.20754 0.37710 0.30337 0.43239 1.15932 0.83092 0.82449 0.77265 0.93041 1.11560 0.98060 0.10211 0.30712 0.14998 1.15931 0.83094 0.82403 0.76868 1.04187 1.02038 0.96759 0.21421 0.21196 0.13102 1.17421 0.81383 0.71073 0.74839 0.88483 0.87286 0.91109 0.09647 0.06135 0.24181 1.17431 0.81383 0.74841 0.40361 0.88110 0.84750 0.88678 -0.09020 0.03302 -0.17026 1.17431 0.81387 0.74399 0.42908 0.86680 0.85558 0.89504 -0.01711 0.02760 -0.20003 1.17430 0.81382 0.74617 0.38731 0.87669 0.89002 0.85127 -0.04643 -0.07577 0.07780 1.17435 0.81393 0.74971 0.55278 0.90294 0.83653 0.89208 0.12139 0.21845 0.22535 1.17435 0.81394 0.74829 0.56227 0.88412 0.84157 0.90601 0.16534 0.15200 0.23006 1.17434 0.81389 0.74927 0.55822 0.91967 0.82830 0.88697 0.13299 0.14160 0.18094 1.17434 0.81390 0.74829 0.56039 0.88121 0.85583 0.89770 0.10601 0.19055 0.15883 1.17438 0.81382 0.76994 0.33861 0.80733 0.95575 0.79609 0.10698 0.01314 0.13045 1.17432 0.81388 0.74823 0.54608 0.88893 0.91492 0.83564 0.19764 -0.00565 0.15417 1.17441 0.81401 0.76634 0.33680 0.85554 0.81165 0.90436 -0.05033 0.01487 -0.09585 1.17441 0.81401 0.76657 0.34026 0.80883 0.85022 0.91203 -0.07102 0.05953 -0.11687 1.17429 0.81403 0.74534 0.53750 0.92253 0.84974 0.87780 0.15082 0.18494 0.11607 1.17429 0.81403 0.74544 0.53864 0.89253 0.87282 0.88404 0.15543 0.20096 0.08897 1.17428 0.81401 0.74486 0.53950 0.89503 0.85791 0.89776 0.07302 0.23687 0.16308 1.17428 0.81402 0.74499 0.54297 0.89380 0.84822 0.90867 0.15499 0.14966 0.15635 1.17431 0.81405 0.74918 0.54542 0.89104 0.91255 0.84000 0.15069 0.12587 0.16639 1.17433 0.81394 0.74462 0.64940 0.83144 0.94808 0.83008 0.05980 0.04420 0.13154 1.17435 0.81405 0.75120 0.51933 0.86373 0.93088 0.83783 0.05066 0.12735 0.14773 1.17427 0.81433 0.73407 0.70271 0.81915 0.94038 0.92356 0.12706 0.22433 0.18652 1.17427 0.81434 0.73403 0.70305 0.95159 0.92887 0.80273 0.21405 0.21485 0.10967 1.17427 0.81434 0.73403 0.70289 0.94431 0.81590 0.92316 0.22891 0.12196 0.18428 1.17427 0.81434 0.73389 0.70394 0.93385 0.95535 0.79468 0.22253 0.21285 0.10214 0.50497 0.26621 0.52023 0.24111 0.51920 0.23563 0.51836 0.22519 0.51658 0.21618 0.51037 0.20882 0.52037 0.25824 0.52001 0.25806 0.52043 0.25702 0.51993 0.25263 0.51311 0.22992 0.51477 0.23390 0.51332 0.26188 0.51352 0.26135 0.51483 0.25391 0.51351 0.26104 0.51335 0.26255 0.51476 0.25319 0.51331 0.26174 0.51321 0.26004 0.51476 0.25341 0.51337 0.26323 0.51419 0.25064 0.51316 0.25972 0.47390 0.14425 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 Cl O N N C C 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 -0.035971 -0.418052 -0.173200 -0.169987 -0.515579 0.471895 0.410862 0.304809 -0.487528 -0.477945 -0.386171 -0.387049 0.093510 -0.268169 0.468196 0.462033 -0.373062 -0.367162 -0.396332 -0.387965 -0.369509 -0.227425 -0.217122 -0.646383 -0.647439 -0.644043 -0.647852 0.228815 0.238661 0.245173 0.256443 0.267243 0.280810 0.221391 0.221924 0.222557 0.227440 0.256977 0.251328 0.224808 0.225131 0.231259 0.225449 0.224094 0.232056 0.224942 0.226758 0.231834 0.223403 0.235171 0.227121 0.381853 0.00000 -9.94717 -9.94629 -9.93733 -9.93426 -9.93391 -9.92763 -9.92760 -9.91722 -9.91203 -9.90602 -9.90423 -9.90316 -9.90134 -9.90102 -9.89955 -9.89882 -9.89871 -9.89456 -9.89297 -9.89052 -9.89012 -9.88952 -9.16264 -6.98829 -6.97466 -6.97448 -0.95187 -0.87058 -0.86199 -0.79241 -0.77642 -0.75918 -0.74301 -0.71640 -0.68124 -0.67735 -0.67227 -0.67016 -0.65924 -0.65106 -0.64935 -0.62958 -0.59680 -0.57807 -0.54972 -0.54022 -0.53603 -0.52903 -0.51691 -0.50151 -0.48179 -0.47421 -0.46951 -0.44278 -0.43647 -0.43405 -0.41821 -0.41429 -0.41087 -0.40749 -0.40089 -0.39841 -0.39186 -0.39058 -0.38017 -0.37470 -0.37155 -0.36877 -0.36583 -0.36204 -0.36127 -0.35685 -0.35021 -0.34646 -0.34398 -0.33763 -0.33583 -0.32383 -0.32143 -0.31569 -0.31009 -0.30715 -0.29929 -0.29154 -0.28416 -0.28060 -0.25163 -0.25017 -0.24779 -0.23904 -0.22387 -0.22076 -0.21195 -0.18173 -0.16622 -0.15511 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315 316 317 318 319 320 321 322 323 324 325 326 327 328 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|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|V|V|V|V|V|V|V|V|V|V|V|V -100.68361 -18.77188 -14.02580 -14.01692 -9.95489 -9.94717 -9.94629 -9.93733 -9.93426 -9.93391 -9.92763 -9.92760 -9.91722 -9.91203 -9.90602 -9.90423 -9.90316 -9.90134 -9.90102 -9.89955 -9.89882 -9.89871 -9.89456 -9.89297 -9.89052 -9.89012 -9.88952 -9.16264 -6.98829 -6.97466 -6.97448 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-0.94787 -0.48292 -0.38809 -0.18805 0.08259 -0.36869 0.60746 0.34815 0.35940 -1.01211 -0.12134 0.05609 -0.25506 -0.42148 0.79916 0.66216 -0.99883 -2.10927 -1.72871 0.36260 -0.07959 -0.11006 0.31735 0.52044 0.01641 0.59393 0.36539 0.05174 -0.24834 -0.17025 -0.28991 -0.06649 0.13480 -0.00866 0.00422 0.00188 -0.01703 -0.07422 -0.06538 -0.06625 0.01547 -0.00101 0.00788 -0.00421 -0.00134 -0.01138 0.03630 0.00948 -0.03115 0.00021 -0.06103 0.02832 0.00443 -0.02318 -0.01310 -0.00100 0.01040 0.04083 0.00008 -0.00929 0.03874 -0.00501 -0.04831 -0.00311 1 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 O 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 27 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|27 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 0.74382 1.22403 0.97449 1.01045 1.08516 0.92937 1.79070 1.80095 1.79603 0.22851 0.22759 0.22835 0.76694 0.89888 0.83222 0.75273 0.93527 0.86163 1.13229 0.85945 0.94541 0.90335 1.14824 1.09324 1.21723 0.38189 0.27936 0.46332 1.15905 0.83125 0.80533 0.69978 0.97546 1.12493 1.00059 0.12131 0.30302 0.13431 1.15906 0.83124 0.80604 0.70094 1.03859 1.08428 0.97667 0.20225 0.25215 0.10222 1.17426 0.81385 0.71036 0.75047 0.86989 0.85933 0.91964 0.08443 0.06237 0.22273 1.17434 0.81389 0.74576 0.42496 0.87301 0.84165 0.88338 -0.09329 0.06194 -0.18138 1.17434 0.81391 0.73918 0.47037 0.85740 0.85178 0.89074 -0.00529 0.06767 -0.20736 1.17436 0.81386 0.74609 0.41831 0.87531 0.88258 0.83216 -0.07698 -0.06779 0.12582 1.17439 0.81396 0.74898 0.56843 0.89703 0.82437 0.89088 0.11536 0.21400 0.22049 1.17439 0.81396 0.74837 0.57163 0.87126 0.82958 0.91012 0.15923 0.15165 0.21639 1.17438 0.81391 0.74915 0.57231 0.91388 0.81615 0.88502 0.12821 0.14693 0.17455 1.17438 0.81393 0.74823 0.56688 0.86879 0.84947 0.89556 0.10284 0.18613 0.14554 1.17443 0.81386 0.76743 0.36285 0.80308 0.94165 0.79179 0.10385 -0.00442 0.14398 1.17435 0.81392 0.74943 0.55974 0.90106 0.90934 0.81637 0.20428 -0.01234 0.17185 1.17442 0.81407 0.76456 0.33872 0.84478 0.81796 0.90350 -0.06013 0.08249 -0.08156 1.17442 0.81407 0.76487 0.34513 0.81690 0.83448 0.91383 0.00136 0.04405 -0.10614 1.17431 0.81408 0.74347 0.54790 0.91632 0.84050 0.87840 0.14169 0.18715 0.12382 1.17431 0.81408 0.74381 0.55095 0.88178 0.86738 0.88587 0.13428 0.21611 0.09193 1.17431 0.81406 0.74338 0.54939 0.88959 0.85346 0.89198 0.05923 0.22969 0.17274 1.17431 0.81407 0.74348 0.55707 0.88281 0.84861 0.90403 0.13043 0.15805 0.16140 1.17434 0.81408 0.74869 0.55289 0.89716 0.90925 0.82368 0.14083 0.11351 0.19166 1.17447 0.81396 0.74216 0.68054 0.79827 0.92694 0.81437 0.03583 0.00095 0.16336 1.17438 0.81409 0.75190 0.53230 0.86470 0.93364 0.81851 0.02625 0.13758 0.17118 1.17426 0.81439 0.73335 0.70383 0.83823 0.95340 0.89309 0.14516 0.22304 0.16820 1.17426 0.81439 0.73334 0.70372 0.95442 0.89746 0.83290 0.22759 0.18263 0.12622 1.17426 0.81439 0.73342 0.70514 0.92381 0.86936 0.89221 0.20683 0.16008 0.16703 1.17426 0.81439 0.73341 0.70519 0.91549 0.95400 0.81593 0.20048 0.22031 0.11250 0.51022 0.25715 0.51711 0.25291 0.51627 0.24753 0.51682 0.23658 0.51463 0.22819 0.50928 0.20702 0.51823 0.24707 0.51785 0.24498 0.51828 0.24819 0.51774 0.24371 0.51110 0.23743 0.51222 0.23589 0.51086 0.25571 0.51356 0.27149 0.51117 0.25749 0.51356 0.27121 0.51090 0.25584 0.51120 0.25752 0.51089 0.25499 0.51338 0.26932 0.51092 0.25510 0.51092 0.25530 0.51080 0.25373 0.51339 0.26942 0.47032 0.15023 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 Cl O N N C C 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 -0.087129 -0.423761 -0.155030 -0.153437 -0.467324 0.455744 0.347271 0.276273 -0.467893 -0.446565 -0.374493 -0.351738 0.101502 -0.287994 0.401195 0.397014 -0.367639 -0.360507 -0.377814 -0.374264 -0.366095 -0.150844 -0.224515 -0.646954 -0.646937 -0.646528 -0.645955 0.232632 0.229983 0.236198 0.246602 0.257184 0.283702 0.234700 0.237171 0.233531 0.238545 0.251472 0.251894 0.233429 0.214955 0.231340 0.215238 0.233267 0.231284 0.234126 0.217308 0.233976 0.233780 0.235467 0.217186 0.379447 0.00000 5.86874040e-01 2.62651191e+00 -2.30111173e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.4917 6.6759 -0.5849 6.8655 -127.1336 -165.4241 -162.6615 -1.8876 -8.4801 -4.1673 24.6061 -13.6844 -10.9217 -1.8876 -8.4801 -4.1673 57.1454 110.2621 36.3322 60.1128 217.6175 -16.0968 25.7155 58.8510 5.0174 29.8826 -8683.8029 -6660.5651 -1377.0700 -305.9734 -303.4820 -464.5743 -187.7837 -132.1404 -152.4131 -2495.1123 -1847.2651 -1443.6936 -137.7846 -30.9307 -97.1456 0 -1534.688727 3.218E-9 2.16E-5 18.2940583,-10.1740064,-8.1200519,-1.4033969,-6.3047439,-3.0982525 C01 [X(C23H25Cl1N2O1)] 0.586874 2.6265119 -0.2301112 @ -0.000011778 -0.000003765 -0.000007506 -0.000009132 0.000055301 -0.000007650 -0.000089218 0.000003506 -0.000046844 0.000134458 -0.000015614 0.000006615 0.000022600 -0.000032501 0.000012687 -0.000031319 -0.000003048 0.000003728 0.000027388 0.000006833 -0.000044848 0.000007688 0.000021204 0.000015446 -0.000003011 0.000001477 -0.000009472 0.000010456 0.000004546 0.000010196 -0.000000606 -0.000000551 -0.000000674 -0.000027881 -0.000008854 0.000030208 -0.000028300 0.000005117 0.000006806 0.000001544 0.000008100 -0.000011349 0.000043622 -0.000008853 0.000021050 -0.000048041 -0.000034114 -0.000005918 -0.000001861 0.000003545 0.000017543 -0.000017282 -0.000006384 0.000048543 0.000014846 0.000010952 -0.000013045 0.000039064 0.000008525 0.000004061 0.000014507 -0.000022166 0.000005558 0.000020801 0.000004441 0.000011280 -0.000010342 -0.000004062 -0.000008682 0.000019238 -0.000012200 0.000010927 0.000022461 -0.000005057 -0.000009711 -0.000047285 0.000026589 -0.000007134 -0.000064483 0.000023175 -0.000026794 -0.000003547 0.000013839 -0.000006522 -0.000000014 -0.000001695 -0.000001193 -0.000010357 0.000000767 -0.000002276 0.000001092 -0.000001104 -0.000001460 0.000001732 0.000002757 -0.000000192 -0.000007079 -0.000009354 -0.000003638 -0.000018617 -0.000002083 -0.000019255 -0.000006778 0.000013909 -0.000016739 -0.000013064 -0.000008315 -0.000007381 0.000002161 0.000028792 -0.000012967 0.000001891 0.000009689 0.000002275 0.000000564 -0.000000953 -0.000002716 0.000006920 0.000008045 -0.000004297 -0.000000252 -0.000008243 -0.000013915 0.000006305 0.000006973 0.000020153 0.000001063 -0.000008003 -0.000002100 0.000005351 0.000005125 0.000007292 0.000015027 0.000016405 -0.000004013 0.000005792 -0.000001469 0.000007837 -0.000004328 0.000002541 0.000001595 0.000006454 -0.000006396 0.000017599 0.000001749 -0.000002161 0.000000175 -0.000004914 -0.000017930 0.000008718 0.000014400 -0.000020325 0.000021396 0.000010318 -0.000046952 0.000006603 355.71189999999973 AuxInfo=1/0/N:24,25,26,27,9,11,10,12,23,17,19,18,20,21,14,6,7,22,15,16,8,13,5,1,3,4,2/E:(1,2,3,4)(5,6,7,8)(10,11,12,13)(16,17)(19,20)(25,26)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3/rA:52ClONNCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCCCHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s5;s6;s7;s6;s7;s2s8;s8;s3;s4;s9s15;s10s16;s11s15;s12s16;s13;s1s14;s21s22;s3;s3;s4;s4;s5;s9;s10;s11;s12;s14;s17;s18;s19;s20;s21;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s27;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2070 CBGUSER 000239123 EM64L-G09RevD.01 10-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 150 C1[X(C23H25ClN2O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 355.71189999999973 0 1 AuxInfo=1/0/N:24,25,26,27,9,11,10,12,23,17,19,18,20,21,14,6,7,22,15,16,8,13,5,1,3,4,2/E:(1,2,3,4)(5,6,7,8)(10,11,12,13)(16,17)(19,20)(25,26)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3/rA:52ClONNCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCCCHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s5;s6;s7;s6;s7;s2s8;s8;s3;s4;s9s15;s10s16;s11s15;s12s16;s13;s1s14;s21s22;s3;s3;s4;s4;s5;s9;s10;s11;s12;s14;s17;s18;s19;s20;s21;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s27;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-25413.inp" -scrdir="/scratch/" chk=000239123-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 000239123 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 35 16 14 14 12 12 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 34.9688527 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 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 3 0 2 2 0 0 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000328 0.000069 0.068362 0.023888 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.989652e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2471.0490153207 328 760 328 101 101 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 52 52 52 1.00e+00 60 F C23H25ClN2O 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 0 355.71189999999973 AuxInfo=1/0/N:24,25,26,27,9,11,10,12,23,17,19,18,20,21,14,6,7,22,15,16,8,13,5,1,3,4,2/E:(1,2,3,4)(5,6,7,8)(10,11,12,13)(16,17)(19,20)(25,26)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3/rA:52ClONNCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCCCHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s5;s6;s7;s6;s7;s2s8;s8;s3;s4;s9s15;s10s16;s11s15;s12s16;s13;s1s14;s21s22;s3;s3;s4;s4;s5;s9;s10;s11;s12;s14;s17;s18;s19;s20;s21;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s27;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.1683430 0.1158482 0.0780680 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= 23436 NPrTT= 118011 LenC2= 19098 LenP2D= 57819. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 328 RedAO= T EigKep= 4.23D-04 NBF= 328 NBsUse= 328 1.00D-06 EigRej= -1.00D+00 NBFU= 328 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= 308 311 312 312 312 MxSgAt= 52 MxSgA2= 52. 1 Closed 1 0 1 -1534.27588080460 -1534.40297904235 -0.127098237750 -1534.63224413368 -0.229265091333 -1534.61065996601 0.021584167668 -1534.68264671003 -0.071986744016 -1534.68806468905 -0.005417979022 -1534.68837025473 -0.000305565678 -1534.68843040916 -0.000060154434 -1534.68843472257 -0.000004313405 -1534.68865633472 -0.000221612149 -1534.68867171803 -0.000015383310 -1534.68867015991 0.000001558120 -1534.68867200553 -0.000001845626 -1534.68867202463 -0.000000019098 -1534.68867202585 -0.000000001223 -1534.68867202604 -0.000000000187 -1534.68867202618 -0.000000000137 -1534.68867202615 0.000000000030 -1534.68867203 18 1.527844319875e+03 -8.534247394962e+03 3.000665387740e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 345886 IEndB= 345886 NGot= 402653184 MDV= 402431851 LenX= 402431851 LenY= 402323826 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= 52. Will process 53 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=11 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= 402652332 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= 690000000 NMat= 159 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= 159 NMatS0= 159 NMatT0= 0 NMatD0= 159 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 159 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 156 vectors produced by pass 0 Test12= 2.29D-14 1.00D-09 XBig12= 6.97D+02 9.92D+00. AX will form 156 AO Fock derivatives at one time. 156 vectors produced by pass 1 Test12= 2.29D-14 1.00D-09 XBig12= 1.69D+02 1.91D+00. 156 vectors produced by pass 2 Test12= 2.29D-14 1.00D-09 XBig12= 9.85D-01 1.61D-01. 156 vectors produced by pass 3 Test12= 2.29D-14 1.00D-09 XBig12= 5.77D-04 2.78D-03. 105 vectors produced by pass 4 Test12= 2.29D-14 1.00D-09 XBig12= 1.30D-07 2.41D-05. 15 vectors produced by pass 5 Test12= 2.29D-14 1.00D-09 XBig12= 1.25D-11 2.63D-07. 3 vectors produced by pass 6 Test12= 2.29D-14 1.00D-09 XBig12= 5.45D-15 4.71D-09. InvSVY: IOpt=1 It= 1 EMax= 4.26D-14 Solved reduced A of dimension 747 with 159 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 293.71 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 371.567 -1.088 290.728 -5.158 -1.308 218.850 621.394 3.298 484.071 -19.878 -2.609 454.493 (Enter /mnt/data/applications/G09/g09/l716.exe) PT11739.200S 2018-01-10T19:07:50.000+01:00 -100.68360 -18.77188 -14.02580 -14.01692 -9.95489 -9.94717 -9.94630 -9.93733 -9.93426 -9.93390 -9.92763 -9.92761 -9.91721 -9.91203 -9.90602 -9.90422 -9.90314 -9.90135 -9.90101 -9.89954 -9.89882 -9.89870 -9.89456 -9.89297 -9.89052 -9.89012 -9.88952 -9.16263 -6.98829 -6.97466 -6.97448 -0.95187 -0.87058 -0.86199 -0.79241 -0.77641 -0.75917 -0.74301 -0.71639 -0.68123 -0.67734 -0.67227 -0.67016 -0.65923 -0.65106 -0.64934 -0.62957 -0.59680 -0.57807 -0.54972 -0.54022 -0.53603 -0.52902 -0.51690 -0.50151 -0.48177 -0.47420 -0.46951 -0.44278 -0.43647 -0.43405 -0.41821 -0.41429 -0.41087 -0.40749 -0.40089 -0.39840 -0.39186 -0.39058 -0.38016 -0.37470 -0.37155 -0.36877 -0.36584 -0.36204 -0.36127 -0.35685 -0.35021 -0.34645 -0.34398 -0.33763 -0.33582 -0.32383 -0.32143 -0.31569 -0.31009 -0.30714 -0.29929 -0.29153 -0.28416 -0.28060 -0.25163 -0.25017 -0.24779 -0.23904 -0.22386 -0.22075 -0.21195 -0.18173 -0.16621 -0.15511 -0.03855 -0.03340 -0.02865 -0.02402 -0.01589 -0.00808 0.00260 0.06616 0.06909 0.07317 0.07719 0.08415 0.09112 0.09147 0.09604 0.09814 0.10119 0.10431 0.10991 0.12763 0.12808 0.13280 0.13331 0.13710 0.13747 0.14176 0.14304 0.14539 0.14971 0.15489 0.16033 0.16113 0.16666 0.17090 0.17326 0.17618 0.18005 0.18582 0.19652 0.19854 0.20203 0.20489 0.21190 0.21557 0.21820 0.22095 0.22738 0.23227 0.23520 0.23733 0.24361 0.25483 0.26116 0.26944 0.27258 0.28313 0.29140 0.29984 0.30372 0.30630 0.31292 0.31618 0.31793 0.32197 0.32495 0.32716 0.33104 0.33804 0.33968 0.34427 0.34498 0.35100 0.35387 0.35581 0.35991 0.36379 0.36744 0.36998 0.37526 0.37999 0.38151 0.38453 0.38763 0.39354 0.40235 0.41003 0.41181 0.41513 0.41835 0.42092 0.42712 0.43047 0.43310 0.43684 0.44218 0.44508 0.45188 0.46125 0.46639 0.47185 0.47504 0.48903 0.49215 0.50749 0.51510 0.52317 0.53163 0.53874 0.54380 0.54811 0.55440 0.55750 0.57440 0.58452 0.58821 0.60242 0.60652 0.62337 0.63078 0.63804 0.64133 0.64834 0.65133 0.65857 0.66671 0.68206 0.68529 0.69359 0.70844 0.71354 0.72750 0.73528 0.75689 0.76228 0.77094 0.78348 0.78657 0.79217 0.79920 0.82258 0.83735 0.84013 0.85294 0.89543 0.89948 0.91065 0.91230 0.92329 0.93456 0.95113 0.96058 0.97200 0.97683 0.97918 0.99237 1.01148 1.01479 1.02377 1.03301 1.04160 1.04992 1.05260 1.05786 1.07396 1.07758 1.08730 1.09576 1.09722 1.10181 1.11580 1.11936 1.12601 1.12926 1.13614 1.14463 1.16925 1.17863 1.18514 1.20050 1.21930 1.22757 1.23632 1.31111 1.31616 1.33234 1.34461 1.35240 1.41799 1.42783 1.46174 1.48479 1.51886 1.52403 1.58006 1.58708 1.76677 5.89499 5.92680 5.93100 8.83609 22.28544 22.38490 22.39788 22.52196 22.52807 22.54989 22.56581 22.57205 22.58403 22.59162 22.59194 22.60317 22.60929 22.65268 22.67912 22.68467 22.70417 22.75312 22.75616 22.76579 22.79663 22.79812 22.81557 31.55505 31.56256 41.56009 217.73905 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 Cl O N N C C 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 -0.087126 -0.423750 -0.155211 -0.153183 -0.467202 0.455804 0.347259 0.276111 -0.467898 -0.446561 -0.374540 -0.351711 0.101574 -0.287925 0.401432 0.396621 -0.367742 -0.360254 -0.377657 -0.374254 -0.366070 -0.150906 -0.224501 -0.646969 -0.646867 -0.646673 -0.646000 0.232558 0.229979 0.236126 0.246589 0.257258 0.283678 0.234684 0.237163 0.233472 0.238527 0.251464 0.251896 0.233439 0.214949 0.231352 0.215227 0.233248 0.231267 0.234139 0.217343 0.233979 0.233769 0.235449 0.217199 0.379443 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 Cl O N N C C C C C C C C C C C C C C C C C C C C C C C -0.087126 -0.044308 -0.155211 -0.153183 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