Gaussian 09 GINC-KIMIK2023 CBGUSER 000136021 EM64L-G09RevD.01 10-Jul-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 336.29959999999977 0 1 AuxInfo=1/0/N:27,28,25,26,19,20,23,24,21,22,17,18,15,16,11,12,13,14,9,10,7,8,5,6,3,4,1,2/E:(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)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3,25.3,26.3,27.3,28.3/rA:44C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;s1;s2s3;s1;s2s5;s1;s2;s7;s8;s3;s4;s9s11;s10s12;s5;s6;s7;s8;s15s17;s16s18;s9;s10;s13;s14;s21;s22;s23s25;s24s26;s11;s12;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;s26;s27;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-28626.inp" -scrdir="/scratch/" chk=000136021.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000136021 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 12 12 12 12 12 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 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 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 0 0 0 0 0 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 1 1 1 2 2 2 3 3 4 5 5 6 7 7 8 8 9 9 10 10 11 11 12 12 13 14 15 15 16 16 17 17 18 18 19 20 21 21 22 22 23 23 24 24 25 25 26 26 27 28 3 5 7 4 6 8 4 11 12 6 15 16 9 17 10 18 13 21 14 22 13 29 14 30 23 24 19 31 20 32 19 33 20 34 35 36 25 37 26 38 27 39 28 40 27 41 28 42 43 44 1.4153 1.424 1.4404 1.4152 1.4239 1.4405 1.4397 1.4154 1.4156 1.4348 1.4143 1.4143 1.4342 1.4076 1.4342 1.4076 1.4047 1.4231 1.4047 1.423 1.3995 1.0881 1.3995 1.088 1.4085 1.4084 1.3855 1.086 1.3856 1.086 1.3828 1.086 1.3827 1.0861 1.0859 1.086 1.3976 1.0868 1.3975 1.0868 1.3905 1.0888 1.3906 1.0889 1.3838 1.086 1.3838 1.0859 1.0855 1.0854 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 3 5 4 4 6 1 1 4 2 2 3 1 1 6 2 2 5 1 1 9 2 2 10 7 7 13 8 8 14 3 3 13 4 4 14 9 9 11 10 10 12 5 5 19 6 6 20 7 7 19 8 8 20 15 15 17 16 16 18 9 9 25 10 10 26 13 13 27 14 14 28 21 21 27 22 22 28 23 23 25 24 24 26 1 1 1 2 2 2 3 3 3 4 4 4 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 25 25 25 26 26 26 27 27 27 28 28 28 5 7 7 6 8 8 4 11 11 3 12 12 6 15 15 5 16 16 9 17 17 10 18 18 13 21 21 14 22 22 13 29 29 14 30 30 11 23 23 12 24 24 19 31 31 20 32 32 19 33 33 20 34 34 17 35 35 18 36 36 25 37 37 26 38 38 27 39 39 28 40 40 27 41 41 28 42 42 25 43 43 26 44 44 119.0918 120.1645 120.7438 119.0911 120.1665 120.7423 120.4946 116.8678 122.6375 120.5046 116.8646 122.6308 120.4057 117.3106 122.2838 120.4122 117.312 122.2758 120.8649 118.006 121.1291 120.8649 118.0061 121.1291 118.3978 125.2426 116.3597 118.3978 125.2429 116.3593 124.0871 120.0408 115.8721 124.0884 120.0371 115.8745 119.6179 120.7823 119.5998 119.6179 120.7804 119.6017 122.5238 121.9881 115.4881 122.5238 121.9881 115.4882 121.7947 121.983 116.2223 121.7962 121.9827 116.2211 119.6211 120.1734 120.2054 119.6196 120.1662 120.2142 122.5072 121.2818 116.211 122.5131 121.2858 116.2012 121.2794 120.4659 118.2547 121.2852 120.4712 118.2436 119.7687 120.0012 120.2301 119.7688 120.007 120.2242 119.3027 120.2813 120.4159 119.2931 120.2876 120.4193 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 5 7 7 3 3 7 7 3 3 5 5 6 6 8 8 4 4 8 8 4 4 6 6 1 1 11 11 1 1 4 4 2 2 3 3 1 1 15 15 1 1 6 6 2 2 5 5 1 1 17 17 1 1 9 9 2 2 18 18 2 2 10 10 7 7 21 21 7 7 13 13 8 8 22 22 8 8 14 14 3 3 29 29 4 4 30 30 9 9 11 11 10 10 12 12 5 5 31 31 6 6 32 32 7 7 33 33 8 8 34 34 9 9 37 37 10 10 38 38 13 13 39 39 14 14 40 40 21 21 41 41 22 22 42 42 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 3 3 3 3 5 5 5 5 7 7 7 7 4 4 4 4 6 6 6 6 8 8 8 8 4 4 4 4 11 11 11 11 12 12 12 12 6 6 6 6 15 15 15 15 16 16 16 16 9 9 9 9 17 17 17 17 10 10 10 10 18 18 18 18 13 13 13 13 21 21 21 21 14 14 14 14 22 22 22 22 13 13 13 13 14 14 14 14 23 23 23 23 24 24 24 24 19 19 19 19 20 20 20 20 19 19 19 19 20 20 20 20 25 25 25 25 26 26 26 26 27 27 27 27 28 28 28 28 27 27 27 27 28 28 28 28 4 11 4 11 6 15 6 15 9 17 9 17 3 12 3 12 5 16 5 16 10 18 10 18 2 12 2 12 13 29 13 29 14 30 14 30 2 16 2 16 19 31 19 31 20 32 20 32 13 21 13 21 19 33 19 33 14 22 14 22 20 34 20 34 11 23 11 23 25 37 25 37 12 24 12 24 26 38 26 38 9 23 9 23 10 24 10 24 27 39 27 39 28 40 28 40 17 35 17 35 18 36 18 36 15 35 15 35 16 36 16 36 27 41 27 41 28 42 28 42 25 43 25 43 26 44 26 44 23 43 23 43 24 44 24 44 0.0047 -179.9772 -179.9954 0.0228 0.0231 -179.9908 -179.9769 0.0092 -0.0093 179.9955 179.9907 -0.0045 0.0232 -179.9765 -179.9769 0.0235 0.0046 -179.9866 -179.9954 0.0134 -0.0093 179.9857 179.9906 -0.0143 -0.0282 179.9715 179.9526 -0.0478 -0.0242 179.9759 179.9944 -0.0055 -0.0157 179.977 179.9846 -0.0226 -0.0281 179.9627 179.9865 -0.0227 0.0003 179.9934 179.9861 -0.0208 -0.0082 179.9968 -179.9993 0.0058 -0.0049 -179.9865 179.9902 0.0086 -0.0101 179.9992 179.9946 0.004 -0.0141 179.9881 179.9911 -0.0068 0.0099 -179.9958 -179.9951 -0.0008 0.0045 -179.9908 179.9877 -0.0076 179.9895 -0.0012 0.0076 -179.9831 0.0222 -179.9874 -179.9798 0.0106 179.992 -0.0078 -0.0058 179.9943 0.0106 -179.9941 -179.9895 0.0059 -0.0076 -179.9981 179.9994 0.009 -0.0007 -179.9995 -179.996 0.0052 -0.0107 179.9998 179.9797 -0.0098 -0.0146 -179.9983 179.9919 0.0082 0.0039 179.9959 179.9992 -0.0089 0.0196 -179.9967 -179.9892 -0.0056 -0.0048 -179.9967 -179.9994 0.0087 0.0009 179.9991 179.9921 -0.0097 0.0008 179.9992 -179.9994 -0.001 0.0095 179.9993 -179.9917 -0.0019 0.0052 179.9999 179.9949 -0.0104 -0.0095 -179.9993 179.9923 0.0026 -0.0003 -179.995 -179.9987 0.0066 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 3.00e-01 1.00e-07 1.00e-06 264 264 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 20100 NPrTT= 104832 LenC2= 16975 LenP2D= 53677. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 312 RedAO= T EigKep= 1.76D-05 NBF= 312 NBsUse= 312 1.00D-06 EigRej= -1.00D+00 NBFU= 312 Using GEDIIS/GDIIS optimizer. local minimum Step number 3 out of a maximum of 264 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.01660 0.01685 0.01698 0.01743 0.01744 0.01764 0.01772 0.01787 0.01788 0.01827 0.01833 0.01838 0.01850 0.01913 0.01922 0.01924 0.01944 0.01969 0.01969 0.01989 0.01990 0.02000 0.02000 0.02069 0.02069 0.02074 0.02074 0.02096 0.02096 0.02143 0.02144 0.02203 0.02203 0.02213 0.02214 0.02216 0.02216 0.02262 0.02262 0.02298 0.02299 0.14395 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16046 0.16217 0.22000 0.22000 0.22050 0.22143 0.22550 0.22680 0.23200 0.23431 0.23535 0.23588 0.24512 0.24566 0.24643 0.24926 0.24975 0.25000 0.25000 0.25000 0.25087 0.32985 0.33014 0.34945 0.34967 0.35035 0.35119 0.35183 0.35203 0.35271 0.35280 0.35280 0.35284 0.35286 0.35291 0.35322 0.35345 0.35378 0.35457 0.35847 0.36903 0.37283 0.38818 0.39027 0.39997 0.40023 0.40148 0.40428 0.40467 0.41426 0.41912 0.42127 0.42138 0.42429 0.42503 0.43619 0.43794 0.43958 0.44100 0.44580 0.44963 0.45363 0.45458 0.46301 0.46459 0.46566 0.47326 0.47707 0.47754 0.47970 0.53047 RFO step: Lambda=-3.96153518D-05 EMin= 1.66048339D-02 1 2 3 0.00175431 0.00000184 0.00000000 0.00000165 0.00000051 0.00000051 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 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 2.75705 2.72733 2.73570 2.75702 2.72732 2.73571 2.80214 2.64030 2.64030 2.79893 2.67258 2.67258 2.76447 2.69298 2.76445 2.69298 2.72362 2.69868 2.72364 2.69867 2.70585 2.06743 2.70584 2.06743 2.70609 2.70608 2.66845 2.06491 2.66847 2.06490 2.64639 2.06610 2.64638 2.06610 2.06966 2.06966 2.65110 2.06755 2.65111 2.06755 2.64345 2.07193 2.64346 2.07193 2.69337 2.07068 2.69337 2.07069 2.07022 2.07022 2.09276 2.09454 2.09589 2.09276 2.09454 2.09588 2.09173 2.06641 2.12504 2.09175 2.06642 2.12502 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-0.00001 -0.00001 -3.14159 3.14157 -0.00002 0.00001 -3.14158 3.14159 0.00000 0.00002 -3.14158 -3.14156 0.00002 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.001287 0.000275 0.009694 0.001755 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.728390e-05 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 1 1 1 2 2 2 3 3 4 5 5 6 7 7 8 8 9 9 10 10 11 11 12 12 13 14 15 15 16 16 17 17 18 18 19 20 21 21 22 22 23 23 24 24 25 25 26 26 27 28 3 5 7 4 6 8 4 11 12 6 15 16 9 17 10 18 13 21 14 22 13 29 14 30 23 24 19 31 20 32 19 33 20 34 35 36 25 37 26 38 27 39 28 40 27 41 28 42 43 44 1.459 1.4432 1.4477 1.459 1.4432 1.4477 1.4828 1.3972 1.3972 1.4811 1.4143 1.4143 1.4629 1.4251 1.4629 1.4251 1.4413 1.4281 1.4413 1.4281 1.4319 1.094 1.4319 1.094 1.432 1.432 1.4121 1.0927 1.4121 1.0927 1.4004 1.0933 1.4004 1.0933 1.0952 1.0952 1.4029 1.0941 1.4029 1.0941 1.3989 1.0964 1.3989 1.0964 1.4253 1.0958 1.4253 1.0958 1.0955 1.0955 -DE/DX = -0.0001|-DE/DX = -0.0009|-DE/DX = -0.0008|-DE/DX = -0.0001|-DE/DX = -0.0009|-DE/DX = -0.0008|-DE/DX = 0.0007|-DE/DX = -0.0012|-DE/DX = -0.0012|-DE/DX = 0.0013|-DE/DX = -0.0007|-DE/DX = -0.0007|-DE/DX = 0.0007|-DE/DX = 0.0003|-DE/DX = 0.0007|-DE/DX = 0.0003|-DE/DX = -0.001|-DE/DX = 0.0001|-DE/DX = -0.001|-DE/DX = 0.0001|-DE/DX = 0.0004|-DE/DX = 0.0002|-DE/DX = 0.0004|-DE/DX = 0.0002|-DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0008|-DE/DX = -0.0002|-DE/DX = -0.0008|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0006|-DE/DX = -0.0001|-DE/DX = -0.0006|-DE/DX = -0.0001|-DE/DX = -0.0008|-DE/DX = 0.0|-DE/DX = -0.0008|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = -0.0002 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 3 3 5 4 4 6 1 1 4 2 2 3 1 1 6 2 2 5 1 1 9 2 2 10 7 7 13 8 8 14 3 3 13 4 4 14 9 9 11 10 10 12 5 5 19 6 6 20 7 7 19 8 8 20 15 15 17 16 16 18 9 9 25 10 10 26 13 13 27 14 14 28 21 21 27 22 22 28 23 23 25 24 24 26 1 1 1 2 2 2 3 3 3 4 4 4 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 25 25 25 26 26 26 27 27 27 28 28 28 5 7 7 6 8 8 4 11 11 3 12 12 6 15 15 5 16 16 9 17 17 10 18 18 13 21 21 14 22 22 13 29 29 14 30 30 11 23 23 12 24 24 19 31 31 20 32 32 19 33 33 20 34 34 17 35 35 18 36 36 25 37 37 26 38 38 27 39 39 28 40 40 27 41 41 28 42 42 25 43 43 26 44 44 119.9063 120.0083 120.0854 119.9066 120.0084 120.0851 119.8475 118.3968 121.7557 119.8482 118.3972 121.7545 120.2457 118.5304 121.2239 120.2457 118.531 121.2233 120.2093 118.7565 121.0342 120.2093 118.7566 121.0341 118.4273 123.5399 118.0328 118.4272 123.5399 118.0328 123.2525 120.2639 116.4835 123.2523 120.2634 116.4843 119.7057 119.7846 120.5097 119.7055 119.7842 120.5102 121.4381 120.5042 118.0578 121.4377 120.5047 118.0576 120.868 120.3113 118.8206 120.8683 120.3103 118.8213 120.3216 119.7234 119.955 120.3214 119.7224 119.9562 121.3818 120.2796 118.3387 121.382 120.28 118.338 120.9101 118.8963 120.1936 120.9105 118.8972 120.1923 120.3608 119.6579 119.9813 120.3606 119.6582 119.9811 119.53 120.3175 120.1525 119.5298 120.3172 120.153 -DE/DX = 0.0004|-DE/DX = -0.0004|-DE/DX = 0.0|-DE/DX = 0.0004|-DE/DX = -0.0004|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0006|-DE/DX = -0.0004|-DE/DX = -0.0002|-DE/DX = 0.0006|-DE/DX = -0.0004|-DE/DX = -0.0002|-DE/DX = 0.0004|-DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = 0.0004|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0003|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = 0.0003|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = 0.0003|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = 0.0003|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = -0.0003|-DE/DX = 0.0003|-DE/DX = 0.0|-DE/DX = -0.0003|-DE/DX = 0.0003|-DE/DX = 0.0|-DE/DX = 0.0003|-DE/DX = -0.0003|-DE/DX = 0.0|-DE/DX = 0.0003|-DE/DX = -0.0003|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = -0.0003|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = -0.0003 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 5 5 7 7 3 3 7 7 3 3 5 5 6 6 8 8 4 4 8 8 4 4 6 6 1 1 11 11 1 1 4 4 2 2 3 3 1 1 15 15 1 1 6 6 2 2 5 5 1 1 17 17 1 1 9 9 2 2 18 18 2 2 10 10 7 7 21 21 7 7 13 13 8 8 22 22 8 8 14 14 3 3 29 29 4 4 30 30 9 9 11 11 10 10 12 12 5 5 31 31 6 6 32 32 7 7 33 33 8 8 34 34 9 9 37 37 10 10 38 38 13 13 39 39 14 14 40 40 21 21 41 41 22 22 42 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 3 3 3 3 5 5 5 5 7 7 7 7 4 4 4 4 6 6 6 6 8 8 8 8 4 4 4 4 11 11 11 11 12 12 12 12 6 6 6 6 15 15 15 15 16 16 16 16 9 9 9 9 17 17 17 17 10 10 10 10 18 18 18 18 13 13 13 13 21 21 21 21 14 14 14 14 22 22 22 22 13 13 13 13 14 14 14 14 23 23 23 23 24 24 24 24 19 19 19 19 20 20 20 20 19 19 19 19 20 20 20 20 25 25 25 25 26 26 26 26 27 27 27 27 28 28 28 28 27 27 27 27 28 28 28 4 11 4 11 6 15 6 15 9 17 9 17 3 12 3 12 5 16 5 16 10 18 10 18 2 12 2 12 13 29 13 29 14 30 14 30 2 16 2 16 19 31 19 31 20 32 20 32 13 21 13 21 19 33 19 33 14 22 14 22 20 34 20 34 11 23 11 23 25 37 25 37 12 24 12 24 26 38 26 38 9 23 9 23 10 24 10 24 27 39 27 39 28 40 28 40 17 35 17 35 18 36 18 36 15 35 15 35 16 36 16 36 27 41 27 41 28 42 28 42 25 43 25 43 26 44 26 44 23 43 23 43 24 44 24 0.0182 -179.9866 -179.9839 0.0113 0.0108 -179.9885 -179.987 0.0136 -0.0073 179.991 179.9905 -0.0111 0.0214 -179.9773 -179.9828 0.0184 0.0076 -179.9961 -179.9882 0.0082 -0.0072 179.9973 179.9885 -0.0069 -0.0346 179.9641 179.9704 -0.0309 -0.0074 179.9886 179.9877 -0.0163 -0.0156 179.9837 179.9856 -0.015 -0.0241 179.9796 179.9752 -0.021 -0.008 179.9911 179.9927 -0.0082 -0.0029 179.996 179.9934 -0.0077 -0.0007 -180.0003 180.001 0.0014 0.0028 -179.9973 -179.9989 0.001 -0.0072 179.9962 179.9881 -0.0084 0.0003 -180.0007 -179.9951 0.0039 0.0047 -179.9982 -179.9957 0.0014 179.9988 -0.0014 -0.0008 -180.0009 0.0104 -179.9922 -179.9928 0.0046 179.9937 -0.0065 -0.0029 179.9969 -0.0006 -179.9977 -179.9967 0.0062 0.0012 -179.9963 -179.9982 0.0043 -0.0006 180.0002 179.9964 -0.0028 -0.0025 179.9975 179.995 -0.0051 -0.0003 179.9994 180.0006 0.0004 -0.0038 179.9987 -180.0026 -0.0002 0.003 -179.9968 -179.9969 0.0033 0.0051 -179.9973 -179.994 0.0036 -0.0006 -179.9998 179.9995 0.0003 -0.001 179.9993 -180.0008 -0.0005 -0.0008 -179.999 179.9984 0.0002 -0.0015 -180.0007 179.9986 -0.0007 0.0014 -180.0004 180.0006 -0.0012 0.0032 -179.9975 -179.997 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 336.29959999999977 AuxInfo=1/0/N:27,28,25,26,19,20,23,24,21,22,17,18,15,16,11,12,13,14,9,10,7,8,5,6,3,4,1,2/E:(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)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3,25.3,26.3,27.3,28.3/rA:44C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;s1;s2s3;s1;s2s5;s1;s2;s7;s8;s3;s4;s9s11;s10s12;s5;s6;s7;s8;s15s17;s16s18;s9;s10;s13;s14;s21;s22;s23s25;s24s26;s11;s12;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;s26;s27;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.876300 0.000000 1.415322 2.478738 0.000000 2.478689 1.415235 1.439700 0.000000 1.424002 2.480808 2.447601 2.838274 0.000000 2.480846 1.423865 2.838325 2.447401 1.434800 0.000000 1.440424 4.316708 2.475227 3.796710 2.489923 3.802618 0.000000 4.316808 1.440525 3.796836 2.475265 3.802650 2.489874 5.757200 0.000000 2.500320 5.196354 2.887402 4.327069 3.802793 4.981161 1.434249 6.602410 0.000000 5.196451 2.500407 4.327168 2.887503 4.981210 3.802728 6.602410 1.434249 7.214400 0.000000 2.411920 3.788050 1.415447 2.504858 3.719293 4.253070 2.778854 4.979979 2.423819 5.222614 0.000000 3.788128 2.411922 2.504898 1.415585 4.253155 3.719195 4.979979 2.778855 5.222614 2.423819 2.966400 0.000000 2.841293 4.965159 2.486423 3.805444 4.265292 5.144195 2.438603 6.255684 1.404747 6.600000 1.399450 4.365545 0.000000 4.965246 2.841344 3.805507 2.486559 5.144267 4.265206 6.255684 2.438603 6.600000 1.404748 4.365544 1.399450 5.764400 0.000000 2.424046 3.787818 3.720261 4.252054 1.414276 2.495291 2.809297 4.984918 4.243510 6.265515 4.835312 5.667228 5.070639 6.533747 0.000000 3.787831 2.423947 4.252106 3.720086 2.495195 1.414276 4.984869 2.809211 6.265456 4.243424 5.667142 4.835212 6.533672 5.070543 2.945400 0.000000 2.441378 5.134526 3.740837 4.919948 2.829401 4.264201 1.407609 6.543748 2.475037 7.569800 4.186002 6.210078 3.737071 7.406487 2.392876 5.159371 0.000000 5.134623 2.441464 4.920084 3.740848 4.264201 2.829401 6.543748 1.407610 7.569800 2.475037 6.210078 4.186002 7.406487 3.737071 5.159394 2.392826 7.093600 0.000000 2.814221 4.935751 4.229538 5.110579 2.454968 3.772135 2.438185 6.233395 3.749080 7.436128 5.032678 6.502690 4.876759 7.532224 1.385513 4.330904 1.382842 6.516296 0.000000 4.935876 2.814236 5.110719 4.229466 3.772166 2.455055 6.233448 2.438085 7.436166 3.748962 6.502682 5.032609 7.532235 4.876659 4.331004 1.385613 6.516376 1.382705 5.716500 0.000000 3.836695 6.605273 4.307915 5.747037 5.026093 6.299386 2.537301 8.018947 1.423109 8.633491 3.694871 6.592978 2.402870 7.981965 5.190841 7.519859 2.983433 8.955370 4.366271 8.747610 0.000000 6.605273 3.836695 5.747035 4.307918 6.299336 5.025956 8.018849 2.537216 8.633392 1.423010 6.592879 3.694775 7.981866 2.402781 7.519824 5.190699 8.955274 2.983383 8.747473 4.366085 10.050900 0.000000 4.248922 6.201227 3.753421 4.929564 5.672853 6.508272 3.740629 7.404679 2.445851 7.560117 2.426803 5.189474 1.408454 6.547655 6.454933 7.909314 4.919400 8.632313 6.157204 8.857696 2.758199 8.882550 0.000000 6.201248 4.248884 4.929550 3.753496 6.508272 5.672680 7.404630 3.740531 7.560085 2.445751 5.189449 2.426750 6.547636 1.408366 7.909314 6.454744 8.632256 4.919301 8.857624 6.156994 8.882621 2.758061 7.093200 0.000000 4.971271 7.574424 5.145127 6.543653 6.263466 7.451277 3.812219 8.938823 2.473065 9.382496 4.198100 7.162803 2.799022 8.560714 6.548760 8.736618 4.380452 9.986588 5.763200 9.905628 1.397552 10.773768 2.394097 9.288192 0.000000 7.574484 4.971304 6.543708 5.145223 7.451277 6.263344 8.938794 3.812151 9.382482 2.473010 7.162800 4.198096 8.560712 2.799017 8.736618 6.548606 9.986549 4.380365 9.905542 5.762977 10.773856 1.397510 9.288216 2.394098 11.354400 0.000000 5.138296 7.402086 4.924036 6.201317 6.535916 7.541795 4.282531 8.669697 2.849386 8.906465 3.707643 6.559343 2.439436 7.927514 7.091370 8.908276 5.184701 9.843523 6.533465 9.955268 2.405903 10.246450 1.390479 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5.240566 1.432002 6.630106 6.554745 8.012581 4.998473 8.764910 6.245933 8.977602 2.823832 9.010541 0.000000 6.302232 4.309298 5.001004 3.784954 6.615366 5.752485 7.518250 3.809765 7.671130 2.485631 5.240564 2.486530 6.630110 1.431996 8.012572 6.554737 8.764905 4.998460 8.977590 6.245921 9.010541 2.823829 7.205289 0.000000 4.990920 7.656812 5.170633 6.615884 6.294963 7.526052 3.826802 9.034542 2.468624 9.490285 4.268838 7.221632 2.836971 8.652409 6.597778 8.797138 4.389328 10.095341 5.789481 9.991016 1.402904 10.894963 2.439986 9.419468 0.000000 7.656812 4.990914 6.615875 5.170628 7.526044 6.294951 9.034538 3.826793 9.490285 2.468625 7.221635 4.268842 8.652416 2.836978 8.797132 6.597771 10.095339 4.389317 9.991006 5.789467 10.894967 1.402906 9.419473 2.439989 11.487796 0.000000 5.181106 7.496590 4.951037 6.272423 6.596455 7.637189 4.329037 8.777994 2.866972 9.018117 3.768755 6.613823 2.462812 8.014758 7.172777 8.995939 5.236372 9.968740 6.599076 10.063384 2.453735 10.375438 1.398855 8.603501 1.425269 10.813242 0.000000 7.496590 5.181100 6.272412 4.951034 7.637183 6.596444 8.777991 4.329029 9.018117 2.866974 6.613825 3.768758 8.014765 2.462814 8.995934 7.172772 9.968739 5.236362 10.063376 6.599066 10.375441 2.453737 8.603504 1.398857 10.813241 1.425271 10.001466 0.000000 3.456573 4.195646 2.165596 2.747201 4.671712 4.967782 3.940923 5.173534 3.451895 5.099065 1.094036 2.624493 2.155069 3.981403 5.897917 6.361190 5.365797 6.531074 6.187284 7.028774 4.613976 6.392864 2.658959 4.577541 4.854782 6.760526 4.054194 5.975640 0.000000 4.195630 3.456561 2.747170 2.165592 4.967766 4.671697 5.173513 3.940922 5.099042 3.451906 2.624473 1.094037 3.981389 2.155074 6.361171 5.897909 6.531055 5.365794 7.028752 6.187281 6.392845 4.613986 4.577525 2.658976 6.760504 4.854801 5.975621 4.054214 1.926877 0.000000 3.456579 4.190531 4.688891 4.982083 2.182435 2.755963 3.936584 5.161967 5.399432 6.567465 5.895040 6.356040 6.223467 7.060709 1.092702 2.613452 3.414001 5.041153 2.153951 3.959315 6.295081 7.684987 7.635076 8.489555 7.669761 8.988473 8.265277 9.350936 6.838159 7.102457 0.000000 4.190533 3.456583 4.982094 4.688883 2.755962 2.182440 5.161970 3.936585 6.567476 5.399424 6.356048 5.895038 7.060717 6.223466 2.613458 1.092700 5.041157 3.414000 3.959314 2.153954 7.685003 6.295068 8.489568 7.635067 8.988484 7.669751 9.350945 8.265270 7.102476 6.838150 1.912255 0.000000 3.470453 6.290929 4.702384 6.001808 3.949780 5.430852 2.190637 7.712951 2.748555 8.724711 4.931986 7.213103 4.177982 8.486067 3.422002 6.273542 1.093333 8.287476 2.152376 7.666244 2.653983 10.117315 5.147382 9.699633 4.002543 11.125589 5.087009 10.940470 6.004155 7.356923 4.299062 6.034848 0.000000 6.290926 3.470448 6.001798 4.702363 5.430846 3.949775 7.712946 2.190625 8.724709 2.748529 7.213096 4.931969 8.486064 4.177966 6.273546 3.422009 8.287476 1.093333 7.666241 2.152382 10.117318 2.653952 9.699628 5.147353 11.125584 4.002512 10.940463 5.086980 7.356931 6.004141 6.034850 4.299070 9.380255 0.000000 3.936002 5.966467 5.394969 6.266073 3.450644 4.696103 3.448480 7.199514 4.678349 8.482989 6.183118 7.646149 5.928088 8.659453 2.174183 4.991795 2.166172 7.347000 1.095215 6.382575 5.031812 9.743165 7.159996 10.031198 6.421186 10.951172 7.374385 11.085850 7.264092 8.121996 2.469108 4.381361 2.474349 8.389371 0.000000 5.966463 3.936007 6.266075 5.394959 4.696092 3.450639 7.199507 3.448487 8.482991 4.678348 7.646153 6.183118 8.659455 5.928095 4.991787 2.174177 7.346992 2.166182 6.382559 1.095214 9.743170 5.031811 10.031204 7.159993 10.951173 6.421186 11.085852 7.374386 8.122016 7.264091 4.381347 2.469094 8.389358 2.474378 6.850450 0.000000 4.237527 7.163885 5.013450 6.480033 5.218001 6.638099 2.801501 8.609641 2.193654 9.375745 4.670880 7.442511 3.460557 8.836962 5.101119 7.715310 2.678450 9.431795 4.019441 9.042361 1.094102 10.803116 3.917505 9.861709 2.149976 11.628007 3.433935 11.201970 5.590537 7.290945 6.092397 7.671700 1.979640 10.514252 4.453926 9.884853 0.000000 7.163887 4.237528 6.480030 5.013444 6.638094 5.217993 8.609640 2.801499 9.375750 2.193656 7.442517 4.670884 8.836971 3.460567 7.715308 5.101117 9.431796 2.678446 9.042354 4.019432 10.803124 1.094102 9.861716 3.917503 11.628010 2.149971 11.201973 3.433933 7.290969 5.590550 7.671693 6.092391 10.514255 1.979617 9.884858 4.453932 11.367559 0.000000 4.923304 6.478242 4.098521 5.074907 6.342660 7.012545 4.677309 7.556100 3.472465 7.497357 2.702654 5.014407 2.184071 6.316803 7.294085 8.426553 5.955390 8.883918 7.134811 9.261070 3.920216 8.760482 1.096418 6.687621 3.438537 9.011846 2.168323 8.069297 2.408047 4.175836 8.349746 9.014926 6.189622 9.745294 8.096826 10.341055 5.013924 9.685194 0.000000 6.478260 4.923310 5.074912 4.098538 7.012557 6.342665 7.556116 4.677311 7.497373 3.472472 5.014425 2.702671 6.316828 2.184074 8.426564 7.294093 8.883936 5.955388 9.261081 7.134813 8.760502 3.920214 6.687639 1.096419 9.011861 3.438532 8.069313 2.168312 4.175868 2.408085 9.014933 8.349754 9.745323 6.189600 10.341069 8.096834 9.685209 5.013922 6.040322 0.000000 5.968336 8.704524 6.242436 7.697473 7.211099 8.500572 4.710076 10.096371 3.456060 10.579687 5.364592 8.317353 3.932722 9.748046 7.373249 9.730414 5.038006 11.126238 6.423310 10.963833 2.165674 11.986825 3.432287 10.504233 1.095757 12.583234 2.189278 11.899542 5.932610 7.845560 8.417036 9.849036 4.443337 12.167659 6.916886 11.897393 2.464482 12.710866 4.344577 10.074656 0.000000 8.704526 5.968333 7.697467 6.242433 8.500566 7.211089 10.096370 4.710071 10.579690 3.456063 8.317359 5.364598 9.748055 3.932732 9.730410 7.373245 11.126239 5.037998 10.963825 6.423299 11.986832 2.165680 10.504239 3.432292 12.583236 1.095759 11.899545 2.189281 7.845583 5.932632 9.849027 8.417028 12.167666 4.443310 11.897395 6.916889 12.710866 2.464479 10.074642 4.344570 13.678614 0.000000 6.247448 8.452587 5.917622 7.169034 7.672062 8.672857 5.424531 9.685966 3.962464 9.819894 4.653268 7.366944 3.456896 8.728463 8.268136 10.045582 6.309072 10.920754 7.681070 11.078861 3.444320 11.139492 2.168892 9.180470 2.190921 11.474935 1.095513 10.566871 4.749672 6.621198 9.360677 10.427928 6.098027 11.865220 8.432480 12.114651 4.331820 12.012941 2.503275 8.542672 2.523118 12.547353 0.000000 8.452583 6.247440 7.169018 5.917616 8.672849 7.672050 9.685959 5.424523 9.819888 3.962466 7.366939 4.653266 8.728464 3.456894 10.045574 8.268130 10.920750 6.309064 11.078850 7.681061 11.139490 3.444325 9.180465 2.168891 11.474927 2.190928 10.566863 1.095513 6.621208 4.749687 10.427918 9.360670 11.865224 6.098001 12.114647 8.432484 12.012932 4.331822 8.542649 2.503252 12.547343 2.523127 11.044233 0.000000 0.3251322 0.1246488 0.0901046 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= 299 299 299 300 300 MxSgAt= 44 MxSgA2= 44. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F 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= 20100 NPrTT= 104832 LenC2= 16909 LenP2D= 53279. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 312 RedAO= T EigKep= 2.25D-05 NBF= 312 NBsUse= 312 1.00D-06 EigRej= -1.00D+00 NBFU= 312 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= 297 297 298 299 299 MxSgAt= 44 MxSgA2= 44. 1 Closed 1 0 1 -1074.85934202324 -1074.97526843374 -0.115926410497 -1075.14086194863 -0.165593514891 -1075.13504114869 0.005820799933 -1075.17838449649 -0.043343347794 -1075.17895703593 -0.000572539440 -1075.17920790711 -0.000250871178 -1075.17931461589 -0.000106708785 -1075.17923604259 0.000078573303 -1075.17892464116 0.000311401424 -1075.17846677026 0.000457870901 -1075.17854707274 -0.000080302473 -1075.17851082721 0.000036245525 -1075.17859669384 -0.000085866630 -1075.17863734850 -0.000040654656 -1075.17863736424 -0.000000015742 -1075.17863736570 -0.000000001458 -1075.17863736631 -0.000000000610 -1075.17863736638 -0.000000000071 -1075.17863736640 -0.000000000023 -1075.17863737 20 1.071224442842e+03 -7.030807717245e+03 2.617102943396e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 314414 IEndB= 314414 NGot= 939524096 MDV= 939323979 LenX= 939323979 LenY= 939226194 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. 6.16263283e-05 1.52589586e-03 -4.13544482e-04 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 6 6 6 6 6 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 -0.011794775 0.011618855 0.000034801 0.011915131 0.011584912 -0.000006321 -0.022839279 -0.038465045 -0.000054096 0.022891421 -0.038631215 0.000030280 -0.026217527 0.014051826 -0.000013609 0.026171808 0.014177342 -0.000017728 0.004693050 0.010275250 -0.000008323 -0.004747044 0.010258602 -0.000016322 -0.022814650 0.002367427 -0.000012159 0.022746543 0.002392442 -0.000008912 0.034991156 0.008286505 0.000033036 -0.035017057 0.008412919 0.000010967 0.005511156 -0.009823527 -0.000010326 -0.005547568 -0.009773567 0.000003111 0.019783618 0.007247649 0.000018473 -0.019698641 0.007250803 0.000023468 -0.016147686 0.001780600 0.000020028 0.016275622 0.001688046 0.000006119 -0.006976069 0.002904665 -0.000020934 0.006825458 0.003037956 -0.000018684 -0.006982865 0.009046916 -0.000000724 0.007080635 0.009114257 -0.000003625 -0.008045636 -0.017457036 0.000000664 0.008151750 -0.017579312 -0.000004450 -0.011517332 0.023771739 0.000015768 0.011450243 0.023688240 -0.000023441 0.013456488 -0.024257077 -0.000016124 -0.013562174 -0.024136440 0.000033754 0.003945180 -0.003210207 -0.000000376 -0.003969872 -0.003265345 -0.000000192 0.007861604 0.002568139 -0.000002212 -0.007858080 0.002568334 -0.000001105 -0.006095273 -0.005243289 -0.000001805 0.006028094 -0.005253251 -0.000000172 -0.002685181 0.005119713 0.000005469 0.002679469 0.005092963 0.000000572 -0.000307264 0.006924669 0.000008230 0.000274848 0.006901087 -0.000002976 0.005820561 -0.002332278 -0.000000350 -0.005820775 -0.002309479 0.000006042 -0.006283374 0.001106567 -0.000002094 0.006353683 0.001115778 -0.000003249 -0.002497274 -0.006281485 -0.000000069 0.002517880 -0.006335650 -0.000000404 0.038631215 0.011242256 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1075.20003534823 -1075.20032706900 -0.000291720771 -1075.20017702255 0.000150046454 -1075.20033871893 -0.000161696382 -1075.20035205026 -0.000013331326 -1075.20035585503 -0.000003804769 -1075.20033521864 0.000020636388 -1075.20032298393 0.000012234713 -1075.20031808513 0.000004898800 -1075.20031451006 0.000003575068 -1075.20001587955 0.000298630506 -1075.20006242122 -0.000046541667 -1075.20006226000 0.000000161216 -1075.20006244624 -0.000000186237 -1075.20006245623 -0.000000009992 -1075.20006245694 -0.000000000703 -1075.20006245710 -0.000000000164 -1075.20006245716 -0.000000000065 -1075.20006245712 0.000000000043 -1075.20006246 19 1.069569013638e+03 -6.972944590925e+03 2.589124212541e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 314414 IEndB= 314414 NGot= 939524096 MDV= 939323979 LenX= 939323979 LenY= 939226194 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. (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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AuxInfo=1/0/N:27,28,25,26,19,20,23,24,21,22,17,18,15,16,11,12,13,14,9,10,7,8,5,6,3,4,1,2/E:(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)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3,25.3,26.3,27.3,28.3/rA:44C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;s1;s2s3;s1;s2s5;s1;s2;s7;s8;s3;s4;s9s11;s10s12;s5;s6;s7;s8;s15s17;s16s18;s9;s10;s13;s14;s21;s22;s23s25;s24s26;s11;s12;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;s26;s27;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2072 CBGUSER 000136021 EM64L-G09RevD.01 10-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 126 C1[X(C28H16)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 336.29959999999977 0 1 AuxInfo=1/0/N:27,28,25,26,19,20,23,24,21,22,17,18,15,16,11,12,13,14,9,10,7,8,5,6,3,4,1,2/E:(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)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3,25.3,26.3,27.3,28.3/rA:44C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;s1;s2s3;s1;s2s5;s1;s2;s7;s8;s3;s4;s9s11;s10s12;s5;s6;s7;s8;s15s17;s16s18;s9;s10;s13;s14;s21;s22;s23s25;s24s26;s11;s12;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;s26;s27;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-28053.inp" -scrdir="/scratch/" chk=000136021-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 000136021 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 12 12 12 12 12 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 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 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 0 0 0 0 0 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.002709 0.000680 0.008085 0.002249 0.000450 0.000300 0.001800 0.001200 NO NO NO NO -4.108332e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2239.0512873874 312 736 312 92 92 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 336.29959999999977 AuxInfo=1/0/N:27,28,25,26,19,20,23,24,21,22,17,18,15,16,11,12,13,14,9,10,7,8,5,6,3,4,1,2/E:(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)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3,25.3,26.3,27.3,28.3/rA:44C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;s1;s2s3;s1;s2s5;s1;s2;s7;s8;s3;s4;s9s11;s10s12;s5;s6;s7;s8;s15s17;s16s18;s9;s10;s13;s14;s21;s22;s23s25;s24s26;s11;s12;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;s26;s27;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.935074 0.000000 1.458966 2.545736 0.000000 2.545739 1.458953 1.482830 0.000000 1.443239 2.535775 2.512209 2.916747 0.000000 2.535778 1.443236 2.916752 2.512197 1.481130 0.000000 1.447672 4.382742 2.517333 3.870718 2.504680 3.861219 0.000000 4.382744 1.447674 3.870716 2.517324 3.861216 2.504675 5.830408 0.000000 2.523288 5.274585 2.913407 4.396234 3.842818 5.059026 1.462892 6.690151 0.000000 5.274583 2.523282 4.396226 2.913399 5.059017 3.842805 6.690147 1.462884 7.309618 0.000000 2.453486 3.832528 1.397188 2.516283 3.772766 4.313727 2.847558 5.032753 2.484529 5.268939 0.000000 3.832526 2.453479 2.516270 1.397189 4.313722 3.772758 5.032749 2.847556 5.268937 2.484530 2.953481 0.000000 2.877462 5.034967 2.489250 3.849793 4.320695 5.223314 2.494945 6.335287 1.441279 6.677713 1.431872 4.385024 0.000000 5.034964 2.877456 3.849779 2.489244 5.223308 4.320686 6.335280 2.494944 6.677707 1.441287 4.385020 1.431868 5.816243 0.000000 2.456194 3.831931 3.792980 4.330948 1.414269 2.523021 2.844453 5.027462 4.307344 6.332251 4.909656 5.727977 5.150833 6.608612 0.000000 3.831930 2.456198 4.330953 3.792971 2.523014 1.414269 5.027462 2.844455 6.332258 4.307338 5.727982 4.909653 6.608617 5.150832 2.947385 0.000000 2.472155 5.218060 3.809201 5.017798 2.856735 4.337860 1.425064 6.631597 2.514042 7.675279 4.272181 6.284943 3.809026 7.506930 2.439634 5.211236 0.000000 5.218059 2.472156 5.017796 3.809189 4.337854 2.856729 6.631596 1.425062 7.675282 2.514032 6.284946 4.272176 7.506934 3.809025 5.211236 2.439636 7.194568 0.000000 2.840810 5.001009 4.299775 5.200597 2.465236 3.824369 2.457591 6.300014 3.798241 7.524246 5.112921 6.571760 4.952401 7.622000 1.412085 4.359463 1.400408 6.594305 0.000000 5.001015 2.840816 5.200604 4.299767 3.824369 2.465238 6.300018 2.457591 7.524257 3.798231 6.571769 5.112919 7.622010 4.952400 4.359471 1.412092 6.594311 1.400406 5.771542 0.000000 3.852629 6.683355 4.339884 5.822563 5.051053 6.368948 2.547161 8.107601 1.428080 8.735869 3.772913 6.651796 2.459952 8.071713 5.234443 7.572911 2.986782 9.056920 4.387107 8.825743 0.000000 6.683349 3.852621 5.822552 4.339872 6.368934 5.051036 8.107593 2.547150 8.735866 1.428076 6.651795 3.772912 8.071715 2.459957 7.572901 5.234433 9.056913 2.986769 8.825728 4.387092 10.161403 0.000000 4.309309 6.302236 3.784960 5.001019 5.752500 6.615376 3.809776 7.518256 2.485634 7.671135 2.486532 5.240566 1.432002 6.630107 6.554745 8.012581 4.998473 8.764910 6.245933 8.977602 2.823832 9.010542 0.000000 6.302232 4.309298 5.001004 3.784954 6.615366 5.752485 7.518250 3.809765 7.671130 2.485631 5.240564 2.486530 6.630110 1.431996 8.012572 6.554736 8.764905 4.998460 8.977590 6.245921 9.010541 2.823829 7.205289 0.000000 4.990920 7.656813 5.170634 6.615885 6.294963 7.526053 3.826802 9.034542 2.468625 9.490285 4.268839 7.221632 2.836971 8.652409 6.597778 8.797138 4.389329 10.095341 5.789481 9.991017 1.402905 10.894963 2.439986 9.419469 0.000000 7.656812 4.990914 6.615876 5.170628 7.526043 6.294950 9.034538 3.826793 9.490285 2.468625 7.221634 4.268842 8.652416 2.836978 8.797132 6.597770 10.095338 4.389317 9.991006 5.789467 10.894967 1.402905 9.419473 2.439989 11.487796 0.000000 5.181106 7.496591 4.951037 6.272423 6.596455 7.637190 4.329036 8.777994 2.866973 9.018117 3.768756 6.613823 2.462812 8.014759 7.172778 8.995939 5.236372 9.968740 6.599077 10.063385 2.453736 10.375438 1.398854 8.603501 1.425269 10.813242 0.000000 7.496590 5.181099 6.272412 4.951034 7.637183 6.596443 8.777991 4.329028 9.018116 2.866974 6.613824 3.768757 8.014765 2.462814 8.995933 7.172772 9.968739 5.236362 10.063376 6.599066 10.375441 2.453736 8.603504 1.398857 10.813241 1.425271 10.001466 0.000000 3.456573 4.195647 2.165596 2.747201 4.671713 4.967782 3.940923 5.173534 3.451895 5.099065 1.094036 2.624494 2.155068 3.981404 5.897917 6.361190 5.365797 6.531074 6.187284 7.028775 4.613976 6.392864 2.658959 4.577541 4.854782 6.760526 4.054194 5.975640 0.000000 4.195630 3.456561 2.747170 2.165592 4.967766 4.671697 5.173514 3.940922 5.099043 3.451905 2.624473 1.094037 3.981390 2.155074 6.361172 5.897909 6.531056 5.365794 7.028752 6.187281 6.392846 4.613986 4.577526 2.658976 6.760505 4.854800 5.975622 4.054214 1.926878 0.000000 3.456579 4.190531 4.688890 4.982083 2.182434 2.755963 3.936584 5.161966 5.399432 6.567464 5.895040 6.356039 6.223467 7.060709 1.092701 2.613452 3.414000 5.041153 2.153951 3.959315 6.295080 7.684987 7.635076 8.489554 7.669761 8.988472 8.265277 9.350935 6.838159 7.102457 0.000000 4.190534 3.456583 4.982094 4.688883 2.755962 2.182439 5.161970 3.936584 6.567476 5.399424 6.356047 5.895038 7.060716 6.223465 2.613458 1.092700 5.041157 3.414000 3.959313 2.153954 7.685002 6.295068 8.489568 7.635066 8.988484 7.669751 9.350946 8.265270 7.102476 6.838150 1.912255 0.000000 3.470453 6.290929 4.702384 6.001808 3.949780 5.430852 2.190637 7.712951 2.748555 8.724711 4.931986 7.213103 4.177982 8.486067 3.422001 6.273541 1.093333 8.287476 2.152376 7.666244 2.653983 10.117315 5.147382 9.699632 4.002543 11.125588 5.087009 10.940470 6.004155 7.356924 4.299062 6.034847 0.000000 6.290925 3.470447 6.001797 4.702362 5.430846 3.949774 7.712946 2.190624 8.724709 2.748529 7.213096 4.931969 8.486063 4.177965 6.273545 3.422009 8.287476 1.093332 7.666241 2.152382 10.117317 2.653952 9.699628 5.147352 11.125584 4.002511 10.940463 5.086979 7.356931 6.004141 6.034850 4.299069 9.380254 0.000000 3.936002 5.966468 5.394969 6.266073 3.450645 4.696104 3.448481 7.199514 4.678348 8.482989 6.183118 7.646149 5.928088 8.659453 2.174183 4.991795 2.166172 7.347000 1.095216 6.382574 5.031812 9.743165 7.159996 10.031198 6.421186 10.951172 7.374385 11.085850 7.264092 8.121997 2.469108 4.381361 2.474349 8.389371 0.000000 5.966463 3.936007 6.266075 5.394959 4.696092 3.450639 7.199508 3.448487 8.482991 4.678348 7.646153 6.183119 8.659455 5.928094 4.991787 2.174178 7.346992 2.166182 6.382559 1.095215 9.743170 5.031811 10.031204 7.159993 10.951174 6.421185 11.085852 7.374386 8.122017 7.264091 4.381347 2.469094 8.389358 2.474378 6.850450 0.000000 4.237527 7.163886 5.013450 6.480033 5.218001 6.638099 2.801501 8.609641 2.193655 9.375746 4.670881 7.442511 3.460558 8.836963 5.101119 7.715309 2.678451 9.431795 4.019442 9.042361 1.094102 10.803117 3.917506 9.861710 2.149977 11.628007 3.433936 11.201970 5.590537 7.290946 6.092397 7.671700 1.979640 10.514252 4.453925 9.884854 0.000000 7.163887 4.237527 6.480030 5.013444 6.638093 5.217992 8.609640 2.801499 9.375749 2.193657 7.442516 4.670884 8.836970 3.460567 7.715307 5.101117 9.431795 2.678446 9.042353 4.019432 10.803124 1.094102 9.861717 3.917503 11.628010 2.149971 11.201973 3.433933 7.290969 5.590550 7.671692 6.092391 10.514255 1.979617 9.884858 4.453931 11.367559 0.000000 4.923304 6.478243 4.098521 5.074908 6.342661 7.012545 4.677309 7.556100 3.472466 7.497357 2.702655 5.014407 2.184071 6.316804 7.294086 8.426553 5.955390 8.883919 7.134812 9.261071 3.920216 8.760483 1.096418 6.687622 3.438537 9.011846 2.168323 8.069297 2.408047 4.175836 8.349746 9.014926 6.189622 9.745294 8.096826 10.341056 5.013924 9.685195 0.000000 6.478260 4.923310 5.074913 4.098537 7.012556 6.342664 7.556115 4.677311 7.497373 3.472472 5.014424 2.702671 6.316827 2.184075 8.426564 7.294093 8.883936 5.955388 9.261080 7.134814 8.760502 3.920214 6.687640 1.096419 9.011861 3.438532 8.069313 2.168312 4.175868 2.408084 9.014932 8.349754 9.745323 6.189600 10.341069 8.096834 9.685209 5.013922 6.040323 0.000000 5.968335 8.704525 6.242436 7.697473 7.211099 8.500573 4.710076 10.096371 3.456060 10.579687 5.364593 8.317354 3.932723 9.748046 7.373249 9.730414 5.038007 11.126239 6.423310 10.963833 2.165674 11.986826 3.432287 10.504233 1.095757 12.583234 2.189279 11.899542 5.932611 7.845560 8.417036 9.849036 4.443337 12.167659 6.916886 11.897394 2.464482 12.710866 4.344577 10.074656 0.000000 8.704526 5.968333 7.697467 6.242432 8.500566 7.211089 10.096370 4.710071 10.579689 3.456063 8.317358 5.364597 9.748055 3.932731 9.730410 7.373245 11.126239 5.037998 10.963824 6.423299 11.986832 2.165680 10.504239 3.432291 12.583236 1.095759 11.899545 2.189280 7.845583 5.932631 9.849026 8.417028 12.167665 4.443311 11.897395 6.916889 12.710866 2.464479 10.074642 4.344570 13.678614 0.000000 6.247448 8.452588 5.917622 7.169034 7.672063 8.672858 5.424531 9.685966 3.962465 9.819894 4.653269 7.366944 3.456896 8.728463 8.268136 10.045582 6.309073 10.920755 7.681071 11.078861 3.444321 11.139493 2.168892 9.180470 2.190921 11.474936 1.095513 10.566871 4.749672 6.621199 9.360677 10.427929 6.098027 11.865220 8.432481 12.114652 4.331821 12.012941 2.503275 8.542673 2.523118 12.547353 0.000000 8.452583 6.247440 7.169018 5.917616 8.672849 7.672050 9.685959 5.424523 9.819888 3.962466 7.366939 4.653266 8.728464 3.456894 10.045574 8.268130 10.920750 6.309064 11.078849 7.681061 11.139490 3.444325 9.180466 2.168892 11.474928 2.190928 10.566864 1.095513 6.621209 4.749687 10.427917 9.360669 11.865224 6.098000 12.114647 8.432484 12.012933 4.331822 8.542650 2.503253 12.547344 2.523126 11.044234 0.000000 C28H16 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 0 336.29959999999977 AuxInfo=1/0/N:27,28,25,26,19,20,23,24,21,22,17,18,15,16,11,12,13,14,9,10,7,8,5,6,3,4,1,2/E:(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)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3,25.3,26.3,27.3,28.3/rA:44C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;s1;s2s3;s1;s2s5;s1;s2;s7;s8;s3;s4;s9s11;s10s12;s5;s6;s7;s8;s15s17;s16s18;s9;s10;s13;s14;s21;s22;s23s25;s24s26;s11;s12;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;s26;s27;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3251322 0.1246488 0.0901046 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= 20100 NPrTT= 104832 LenC2= 16909 LenP2D= 53279. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 312 RedAO= T EigKep= 2.25D-05 NBF= 312 NBsUse= 312 1.00D-06 EigRej= -1.00D+00 NBFU= 312 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= 297 297 298 299 299 MxSgAt= 44 MxSgA2= 44. 1 Closed 1 0 1 -1074.91150147236 -1075.01614784887 -0.104646376510 -1075.14966717845 -0.133519329579 -1075.14246189570 0.007205282752 -1075.19960602789 -0.057144132198 -1075.20024862422 -0.000642596323 -1075.20046911759 -0.000220493376 -1075.20055174005 -0.000082622461 -1075.20049751253 0.000054227521 -1075.20044201567 0.000055496863 -1075.20044842408 -0.000006408408 -1075.20043165439 0.000016769685 -1075.20043969152 -0.000008037127 -1075.20045747511 -0.000017783594 -1075.20044776194 0.000009713176 -1075.20047943181 -0.000031669867 -1075.20046707575 0.000012356054 -1075.20045832791 0.000008747843 -1075.20043695846 0.000021369445 -1075.19994911817 0.000487840288 -1075.20006238159 -0.000113263416 -1075.20006209627 0.000000285325 -1075.20006245783 -0.000000361569 -1075.20006245962 -0.000000001784 -1075.20006246208 -0.000000002459 -1075.20006246236 -0.000000000279 -1075.20006246238 -0.000000000018 -1075.20006246246 -0.000000000085 -1075.20006246 28 1.069569012960e+03 -6.972944559825e+03 2.589124197016e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 314926 IEndB= 314926 NGot= 402653184 MDV= 402452555 LenX= 402452555 LenY= 402354770 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= 44. Will process 45 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 402652428 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= 730000000 NMat= 135 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= 135 NMatS0= 135 NMatT0= 0 NMatD0= 135 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 135 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 132 vectors produced by pass 0 Test12= 2.02D-14 1.00D-09 XBig12= 2.99D+03 4.60D+01. AX will form 132 AO Fock derivatives at one time. 132 vectors produced by pass 1 Test12= 2.02D-14 1.00D-09 XBig12= 4.06D+02 4.58D+00. 132 vectors produced by pass 2 Test12= 2.02D-14 1.00D-09 XBig12= 2.83D+00 1.76D-01. 132 vectors produced by pass 3 Test12= 2.02D-14 1.00D-09 XBig12= 1.50D-03 3.42D-03. 113 vectors produced by pass 4 Test12= 2.02D-14 1.00D-09 XBig12= 2.20D-07 3.87D-05. 23 vectors produced by pass 5 Test12= 2.02D-14 1.00D-09 XBig12= 2.29D-11 3.08D-07. 3 vectors produced by pass 6 Test12= 2.02D-14 1.00D-09 XBig12= 2.98D-14 2.02D-08. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 667 with 135 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 371.44 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 602.817 -0.001 402.612 -0.011 -0.007 108.886 1316.240 -0.002 953.313 -0.037 -0.022 171.795 (Enter /mnt/data/applications/G09/g09/l716.exe) PT10341.300S 2017-07-10T23:33:33.000+02:00 -9.92295 -9.92282 -9.92278 -9.92266 -9.92260 -9.92257 -9.92233 -9.92231 -9.92079 -9.92079 -9.91895 -9.91894 -9.91019 -9.91019 -9.90969 -9.90969 -9.90933 -9.90932 -9.90885 -9.90885 -9.90848 -9.90848 -9.90737 -9.90737 -9.90700 -9.90698 -9.90654 -9.90652 -0.81804 -0.80171 -0.78321 -0.76874 -0.75701 -0.72767 -0.72567 -0.70048 -0.69784 -0.67992 -0.67409 -0.66269 -0.65257 -0.63236 -0.59000 -0.58567 -0.57375 -0.56783 -0.54969 -0.53990 -0.53863 -0.50612 -0.49775 -0.49030 -0.46413 -0.46004 -0.45908 -0.44343 -0.43863 -0.43029 -0.41372 -0.40762 -0.40081 -0.39383 -0.38628 -0.38397 -0.37940 -0.37662 -0.37566 -0.37368 -0.36934 -0.35625 -0.35584 -0.34759 -0.33475 -0.33015 -0.32897 -0.32413 -0.32158 -0.31607 -0.30771 -0.30237 -0.29931 -0.28183 -0.28022 -0.27449 -0.27160 -0.25181 -0.24698 -0.22725 -0.22590 -0.20718 -0.20143 -0.17094 -0.09972 -0.07544 -0.06278 -0.04859 -0.04071 -0.02168 -0.01997 0.01205 0.01511 0.06633 0.07178 0.08229 0.08813 0.09180 0.09783 0.10001 0.10757 0.11096 0.11528 0.12890 0.12951 0.13247 0.13335 0.13994 0.14305 0.15875 0.16558 0.17690 0.18140 0.18508 0.18982 0.19243 0.19866 0.20188 0.20849 0.20889 0.21090 0.21209 0.22041 0.22584 0.23045 0.23225 0.24378 0.24922 0.25013 0.26197 0.26402 0.26437 0.27261 0.27431 0.28099 0.28163 0.28560 0.28925 0.29130 0.29604 0.29824 0.30671 0.30748 0.30936 0.31512 0.32439 0.32445 0.32507 0.32703 0.33563 0.33659 0.34522 0.34879 0.35119 0.35508 0.35577 0.35871 0.36377 0.36484 0.36711 0.36971 0.37046 0.37196 0.37970 0.38353 0.38554 0.38748 0.39228 0.39385 0.40562 0.40635 0.40706 0.40936 0.41236 0.42185 0.42199 0.42274 0.42404 0.43136 0.44370 0.44836 0.45297 0.45710 0.47472 0.47791 0.47804 0.48857 0.49199 0.50235 0.50320 0.52592 0.52933 0.53201 0.53639 0.53887 0.54635 0.55416 0.55774 0.56256 0.57490 0.58769 0.59049 0.61019 0.61460 0.61507 0.62342 0.63195 0.63233 0.63485 0.63499 0.65549 0.65606 0.68269 0.68467 0.68804 0.68845 0.70362 0.70636 0.72193 0.73143 0.74112 0.78392 0.79614 0.81527 0.82003 0.82221 0.86488 0.89856 0.91307 0.91395 0.94205 0.94959 0.95900 0.96072 0.97471 0.97616 0.98299 0.98836 0.99503 0.99714 0.99735 1.00832 1.01880 1.03118 1.03230 1.04282 1.04479 1.10788 1.11579 1.12419 1.14069 1.14295 1.16342 1.16801 1.17188 1.21138 1.21873 1.22984 1.25604 1.25745 1.26301 1.27146 1.27484 1.28567 1.29944 1.30870 1.33858 1.34762 1.36469 1.38894 1.42025 1.44278 1.50589 1.50677 1.51539 1.55580 22.22715 22.41547 22.45379 22.48883 22.50317 22.54220 22.56576 22.57735 22.59338 22.61499 22.62295 22.63773 22.65263 22.66313 22.67054 22.69842 22.70325 22.73460 22.75261 22.75438 22.76715 22.78076 22.78566 22.78719 22.80097 22.81007 22.82150 22.84872 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 C C C C C 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 -0.114217 -0.114133 0.256190 0.256215 0.310378 0.310423 0.327601 0.327587 0.173779 0.173762 -0.869670 -0.869678 0.622211 0.622213 -0.432032 -0.432043 -0.451674 -0.451670 -0.298897 -0.298899 -0.363251 -0.363249 -0.505597 -0.505597 -0.256928 -0.256930 -0.253609 -0.253610 0.229826 0.229828 0.230149 0.230150 0.228676 0.228675 0.232132 0.232132 0.224283 0.224282 0.250992 0.250992 0.228525 0.228524 0.231080 0.231079 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 28 C C C C C C C C C C C C C C C C C C C C C C C C C C C C -0.114217 -0.114133 0.256190 0.256215 0.310378 0.310423 0.327601 0.327587 0.173779 0.173762 -0.639843 -0.639850 0.622211 0.622213 -0.201883 -0.201893 -0.222999 -0.222994 -0.066765 -0.066767 -0.138968 -0.138967 -0.254605 -0.254605 -0.028403 -0.028406 -0.022529 -0.022531 0.00000 7.28271056e-06 3.10760574e-03 9.70852933e-05 6.02817336e+02 -5.31502733e-04 4.02611684e+02 -1.09238904e-02 -7.03762740e-03 1.08886393e+02 -1.6579 -1.5734 -0.0007 0.0006 0.0008 11.9293 22.0437 48.1210 71.6157 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 22.0379 48.1019 71.6139 105.0977 121.4751 130.1765 135.1487 206.8490 243.2040 244.1804 262.4610 274.7064 279.6447 304.9127 321.9760 332.8202 412.3822 422.0871 436.0216 452.0433 454.0472 489.0630 509.5390 510.4220 515.9692 528.6339 543.0376 545.1099 581.7882 608.7303 614.9407 614.9949 619.5143 643.1211 661.1889 673.1575 707.2186 744.4223 757.3623 759.4594 762.6589 768.4760 780.5212 784.9211 803.8223 822.9015 841.4953 850.1309 871.0950 877.6627 881.9329 894.7520 905.9235 916.7737 927.8711 945.3612 959.9644 963.8927 979.0622 984.8296 989.4850 990.4044 992.7132 1033.3661 1040.7666 1045.3866 1063.5696 1088.0033 1095.8997 1108.9317 1121.5324 1142.3486 1160.3503 1177.6432 1179.0543 1189.8555 1217.2976 1217.3441 1240.9263 1244.3254 1273.9326 1278.8997 1296.0534 1314.0697 1320.8618 1331.0631 1356.4275 1372.9312 1380.4159 1384.5683 1405.4659 1410.5433 1416.0056 1421.7412 1439.2317 1448.7110 1450.2320 1469.9112 1499.1512 1502.5894 1530.9073 1535.2725 1577.1480 1580.3207 1590.2497 1601.7882 1602.6757 1611.7929 1617.1215 1625.8435 3121.2056 3121.3148 3131.3290 3131.7795 3133.9358 3135.5245 3139.7509 3147.9141 3148.4358 3151.1888 3156.2876 3160.2887 3163.4429 3166.6438 3170.2910 3175.4727 4.9897 4.7183 3.9262 4.4361 4.5416 5.5950 4.2048 3.4259 5.2411 4.1350 4.8036 3.5489 6.6961 6.5419 4.9211 4.7474 7.0464 3.4676 6.0681 3.2772 3.7095 2.8329 5.8888 5.8899 3.2477 6.6701 7.9553 3.3955 3.6750 6.7986 3.3657 5.8646 6.8681 6.8854 3.3151 2.1875 6.1199 5.8817 1.3454 1.8790 1.9980 5.6010 1.3655 1.6132 1.9553 6.3048 6.2011 1.6502 1.7843 1.6796 5.9738 1.6294 4.4263 1.4093 2.1680 2.1882 1.4481 1.5411 1.3806 1.4058 1.3560 1.3713 8.0851 2.6396 2.1599 6.4516 3.2224 2.2045 8.4650 2.2279 2.3391 1.5580 1.4404 1.0719 1.0966 1.8866 1.2521 1.3885 1.4998 1.9784 1.6837 2.0782 2.1503 2.6648 3.2331 2.0140 2.6793 5.0954 4.5679 2.8987 4.0569 5.7755 5.0561 2.7624 3.5806 2.4315 3.0485 2.5327 3.3591 3.5986 4.6050 4.3749 7.4080 7.1010 4.5471 6.0051 5.1995 7.4258 5.9187 6.8686 1.0859 1.0858 1.0878 1.0884 1.0874 1.0873 1.0907 1.0942 1.0938 1.0879 1.0925 1.0962 1.0994 1.0938 1.0967 1.0943 0.0014 0.0064 0.0119 0.0289 0.0395 0.0559 0.0453 0.0864 0.1826 0.1453 0.1950 0.1578 0.3085 0.3584 0.3006 0.3098 0.7060 0.3640 0.6797 0.3946 0.4506 0.3992 0.9008 0.9041 0.5094 1.0982 1.3822 0.5945 0.7329 1.4843 0.7499 1.3069 1.5531 1.6779 0.8539 0.5840 1.8034 1.9204 0.4547 0.6385 0.6847 1.9488 0.4901 0.5856 0.7444 2.5154 2.5871 0.7027 0.7977 0.7623 2.7376 0.7686 2.1403 0.6979 1.0997 1.1522 0.7863 0.8436 0.7797 0.8033 0.7822 0.7925 4.6944 1.6607 1.3784 4.1541 2.1476 1.5375 5.9899 1.6142 1.7335 1.1979 1.1427 0.8758 0.8982 1.5737 1.0931 1.2124 1.3607 1.8048 1.6100 2.0027 2.1281 2.7112 3.3234 2.1024 2.9045 5.6588 5.1285 3.2740 4.7216 6.7704 5.9731 3.2899 4.3699 3.0067 3.7776 3.2242 4.4480 4.7871 6.3588 6.0756 10.8567 10.4486 6.7750 9.0778 7.8687 11.3661 9.1193 10.6973 6.2326 6.2328 6.2843 6.2894 6.2922 6.2980 6.3352 6.3881 6.3881 6.3646 6.4127 6.4505 6.4825 6.4625 6.4943 6.5016 0.0000 0.5009 0.0000 2.1635 0.0000 0.0608 0.4520 0.0000 0.0880 3.6633 1.4013 0.0000 0.3423 0.4393 0.0375 0.0000 0.1621 2.5453 0.0995 0.0000 5.7690 0.0000 2.8418 1.2125 8.4119 0.8302 7.9190 0.0000 0.9021 0.0732 1.8761 12.9007 1.7379 1.7861 0.0000 0.0000 0.2481 3.8150 0.0000 96.8418 61.7089 0.3122 125.3189 0.0000 0.0000 0.6459 2.9479 12.3664 0.0000 7.4031 0.0015 0.0000 1.7135 8.5859 0.0000 18.0822 0.0000 24.2430 0.0000 5.5615 0.0000 1.2003 0.1331 3.6921 12.6640 2.5804 3.6048 2.0035 0.0000 0.0070 10.3274 1.0647 0.2307 0.2381 0.3938 1.1400 0.0030 3.6544 16.2148 13.0963 6.3157 0.0314 0.0097 1.5093 6.8430 0.0038 9.9227 2.4031 1.6082 27.6153 0.8013 1.3160 0.0296 9.3947 2.7272 13.5168 1.5024 12.2606 3.6829 12.8320 0.0112 1.5569 0.0578 0.9746 2.5793 17.2174 6.2969 1.0285 3.2075 13.1134 1.5619 1.9229 0.0175 0.0127 16.7977 20.8389 15.3349 1.8708 24.1121 17.7832 0.2347 21.0775 52.8749 3.7710 65.4682 44.5269 6 6 6 6 6 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 0.00 0.00 0.04 0.00 0.00 -0.04 0.00 0.00 -0.01 0.00 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