Gaussian 09 GINC-KIMIK2069 CBGUSER 000147656 EM64L-G09RevD.01 23-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 328.23959999999977 0 1 AuxInfo=1/0/N:7,8,9,10,21,22,23,24,17,18,11,12,15,16,19,20,13,14,25,26,5,3,6,4,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)(21,23)(22,24)(25,26)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.2,23.2/rA:52OONNN2N2CCCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s7;s8;s1s9;s2s10;s1;s2;s13;s14;s13;s14;s15;s16;s17;s18;s19s21;s20s22;s3s5s19;s4s6s20;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s15;s16;s17;s18;s21;s22;s23;s24;s3;s3;s4;s4;s5;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-27382.inp" -scrdir="/scratch/" chk=000147656.chk nprocshared=4 mem=3GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000147656 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 16 16 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 1 1 2 2 3 3 3 4 4 4 5 5 6 6 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 12 12 13 13 14 14 15 15 16 16 17 17 18 18 19 19 20 20 21 21 22 22 23 24 11 13 12 14 25 47 48 26 49 50 25 51 26 52 8 9 27 28 10 29 30 11 31 32 12 33 34 35 36 37 38 15 17 16 18 19 39 20 40 21 41 22 42 23 25 24 26 23 43 24 44 45 46 1.4208 1.3708 1.4208 1.3708 1.3937 1.0122 1.0148 1.3936 1.0123 1.0148 1.3213 1.026 1.3212 1.026 1.5296 1.5271 1.0933 1.0968 1.5271 1.0967 1.0934 1.5223 1.0959 1.0968 1.5221 1.0958 1.0968 1.0951 1.0968 1.0937 1.0986 1.3949 1.3948 1.3948 1.3949 1.3947 1.0872 1.3949 1.087 1.3949 1.0858 1.3948 1.0857 1.3949 1.4543 1.3948 1.4544 1.3949 1.0862 1.3949 1.0862 1.0843 1.0843 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 12 25 25 47 26 26 49 25 26 8 8 8 9 9 27 7 7 7 10 10 29 7 7 7 11 11 31 8 8 8 12 12 33 1 1 1 9 9 35 2 2 2 10 10 37 1 1 15 2 2 16 13 13 19 14 14 20 13 13 21 14 14 22 15 15 23 16 16 24 17 17 23 18 18 24 19 19 21 20 20 22 3 3 5 4 4 6 1 2 3 3 3 4 4 4 5 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 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 13 14 47 48 48 49 50 50 51 52 9 27 28 27 28 28 10 29 30 29 30 30 11 31 32 31 32 32 12 33 34 33 34 34 9 35 36 35 36 36 10 37 38 37 38 38 15 17 17 16 18 18 19 39 39 20 40 40 21 41 41 22 42 42 23 25 25 24 26 26 23 43 43 24 44 44 21 45 45 22 46 46 5 19 19 6 20 20 116.8205 116.8302 123.9155 120.1617 115.9201 123.9104 120.1822 115.9073 108.3004 108.2902 111.3427 111.8727 109.4029 108.5098 108.8471 106.7173 111.341 109.4218 111.9078 108.875 108.3985 106.7495 111.6576 110.3451 108.1234 109.8363 109.3263 107.4384 111.6655 110.2113 108.1546 109.8105 109.386 107.5042 108.8536 113.3707 108.2611 110.0233 108.5255 107.6846 108.8673 110.3118 111.0958 112.5543 106.1031 107.8495 120.0169 119.9863 119.9968 120.0191 119.9848 119.996 120.001 118.4102 121.5887 119.9959 118.4169 121.5871 120.0066 122.3576 117.6089 120.0074 122.3507 117.6183 120.003 120.0165 119.9805 120.0051 120.0086 119.9863 119.9895 119.9911 120.0179 119.9958 119.9831 120.0195 120.003 123.0226 116.9744 119.9998 123.0302 116.9697 118.7768 121.3497 119.8732 118.7822 121.3452 119.8723 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 13 13 13 11 11 14 14 14 12 12 47 47 48 48 49 49 50 50 51 51 52 52 9 9 9 27 27 27 28 28 28 8 8 8 27 27 27 28 28 28 7 7 7 29 29 29 30 30 30 7 7 7 31 31 31 32 32 32 8 8 8 33 33 33 34 34 34 1 1 17 17 1 1 15 15 2 2 18 18 2 2 16 16 13 13 39 39 14 14 40 40 13 13 41 41 14 14 42 42 15 15 25 25 15 15 23 23 16 16 26 26 16 16 24 24 17 17 43 43 18 18 44 44 1 1 1 1 1 2 2 2 2 2 3 3 3 3 4 4 4 4 5 5 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 21 21 21 21 22 22 22 22 11 11 11 13 13 12 12 12 14 14 25 25 25 25 26 26 26 26 25 25 26 26 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 15 15 15 15 17 17 17 17 16 16 16 16 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 25 25 25 25 24 24 24 24 26 26 26 26 23 23 23 23 24 24 24 24 9 35 36 15 17 10 37 38 16 18 5 19 5 19 6 20 6 20 3 19 4 20 10 29 30 10 29 30 10 29 30 11 31 32 11 31 32 11 31 32 12 33 34 12 33 34 12 33 34 1 35 36 1 35 36 1 35 36 2 37 38 2 37 38 2 37 38 19 39 19 39 21 41 21 41 20 40 20 40 22 42 22 42 23 25 23 25 24 26 24 26 23 43 23 43 24 44 24 44 21 45 21 45 3 5 3 5 22 46 22 46 4 6 4 6 19 45 19 45 20 46 20 46 -150.8194 -28.0191 91.3915 150.0028 -29.9993 149.1904 -86.8432 32.7024 -149.9899 30.0103 -179.7479 0.4541 -0.3694 179.8326 -179.9986 0.2111 -0.1088 -179.8991 0.2189 -179.98 0.1152 179.9087 -178.6324 60.9677 -57.1417 -57.0218 -177.4218 64.4689 61.0139 -59.3861 -177.4954 61.7017 -60.7537 -177.9906 -61.8446 175.6999 58.463 -177.6175 59.927 -57.3099 61.7499 -60.5839 -177.8434 -177.5285 60.1377 -57.1218 -61.7627 175.9035 58.644 59.3447 -65.4458 176.9664 -177.9088 57.3007 -60.2872 -60.2554 174.9541 57.3663 59.3248 -63.3012 178.9654 -178.1119 59.2622 -58.4713 -60.3583 177.0157 59.2823 -179.9942 -0.088 0.0079 179.9141 179.9976 -1.9345 -0.0045 178.0634 -179.9926 -0.1154 0.0071 179.8843 179.998 1.8103 -0.0017 -178.1894 -0.0116 179.9688 -179.9147 0.0657 -0.0084 179.9655 -179.8816 0.0923 0.0047 179.5782 -178.1535 1.42 -0.0024 -179.5392 178.2697 -1.267 0.0118 -179.9344 -179.9686 0.0851 -179.9746 0.2296 0.0059 -179.7899 0.0043 179.834 -179.9696 -0.1399 -179.9755 0.2364 -0.0016 -179.7897 -0.0083 179.9411 -179.5818 0.3676 0.0011 -179.8387 179.5377 -0.3021 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 274 312 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= 21736 NPrTT= 110370 LenC2= 18957 LenP2D= 58181. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 312 RedAO= T EigKep= 5.53D-04 NBF= 312 NBsUse= 312 1.00D-06 EigRej= -1.00D+00 NBFU= 312 Using GEDIIS/GDIIS optimizer. local minimum Step number 19 out of a maximum of 274 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00076 0.00350 0.00396 0.00440 0.00485 0.00515 0.00623 0.01290 0.01429 0.01702 0.01762 0.01828 0.01850 0.01894 0.01914 0.01933 0.02040 0.02069 0.02133 0.02140 0.02150 0.02152 0.02155 0.02156 0.02156 0.02158 0.02159 0.02167 0.02170 0.02195 0.02222 0.02277 0.02329 0.02453 0.02677 0.02756 0.03313 0.03488 0.03633 0.03820 0.03932 0.04809 0.04842 0.04893 0.04924 0.05590 0.05726 0.05744 0.06163 0.08436 0.08468 0.08495 0.08653 0.11136 0.11192 0.12017 0.12238 0.12296 0.12543 0.13321 0.13900 0.15046 0.15371 0.15792 0.15939 0.15981 0.15996 0.16000 0.16001 0.16003 0.16011 0.16024 0.16059 0.16078 0.16693 0.20584 0.21741 0.21809 0.21995 0.22062 0.22112 0.22925 0.23016 0.23465 0.23516 0.23578 0.23690 0.24094 0.24920 0.24989 0.25011 0.25079 0.25215 0.25747 0.28215 0.28454 0.29643 0.29931 0.30123 0.30198 0.31169 0.32098 0.33646 0.33923 0.33997 0.34048 0.34064 0.34075 0.34119 0.34189 0.34295 0.34369 0.34488 0.34724 0.35037 0.35158 0.35176 0.35259 0.35291 0.35348 0.35487 0.35564 0.36023 0.37909 0.39681 0.42311 0.42374 0.42543 0.42755 0.43255 0.43397 0.43613 0.45159 0.45189 0.45616 0.45634 0.45942 0.46443 0.46483 0.46497 0.46552 0.46638 0.46681 0.46757 0.46885 0.48512 0.51363 0.52640 0.61609 0.64040 RFO step: Lambda=-1.29001992D-08. 1 2 3 0.00495678 0.00001013 0.00000000 0.00000244 0.00000001 0.00000001 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 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 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 2.79181 2.65062 2.79267 2.64898 2.64727 1.92259 1.92304 2.64749 1.92284 1.92327 2.49365 1.96838 2.49315 1.96846 2.92662 2.92598 2.09226 2.09412 2.92589 2.09395 2.09191 2.89600 2.09585 2.09069 2.89642 2.09591 2.09086 2.09677 2.09632 2.09651 2.09660 2.67126 2.68121 2.67172 2.68141 2.66667 2.06603 2.66602 2.06605 2.66952 2.06631 2.66999 2.06638 2.68923 2.83911 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2.68920 2.83913 2.68938 2.83894 2.66416 2.07030 2.66421 2.07066 2.07044 2.07039 2.06242 2.06406 2.11647 2.09677 2.06107 2.11431 2.09700 2.06035 1.97714 1.97746 1.97835 1.93156 1.90076 1.88422 1.90900 1.85592 1.97978 1.90056 1.93117 1.90805 1.88353 1.85668 1.97456 1.91902 1.92321 1.89143 1.88287 1.86933 1.97461 1.91933 1.92292 1.89044 1.88389 1.86921 1.85848 1.91136 1.90780 1.94823 1.93877 1.89860 1.85875 1.90939 1.90865 1.94784 1.93853 1.90002 2.01292 2.16906 2.10121 2.01293 2.16968 2.10056 2.10069 2.10360 2.07884 2.10053 2.10249 2.08013 2.07566 2.11886 2.08866 2.07623 2.11748 2.08940 2.08605 2.06489 2.13225 2.08716 2.06561 2.13042 2.11324 2.07892 2.09102 2.11322 2.07900 2.09090 2.08943 2.11130 2.08125 2.08860 2.10867 2.08443 2.19426 2.01452 2.07441 2.19662 2.01235 2.07421 3.13209 -1.04208 1.03634 -3.10705 0.03696 3.14023 -1.03535 1.04414 -3.13650 -0.00050 -2.94583 0.19508 0.05029 -3.09198 2.93575 -0.20615 -0.04013 3.10116 0.03499 -3.10590 -0.03963 3.10229 -2.87938 1.27497 -0.75979 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-5.195379e-08 Optimization completed on the basis of negligible forces. -- 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 1 1 2 2 3 3 3 4 4 4 5 5 6 6 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 12 12 13 13 14 14 15 15 16 16 17 17 18 18 19 19 20 20 21 21 22 22 23 24 11 13 12 14 25 47 48 26 49 50 25 51 26 52 8 9 27 28 10 29 30 11 31 32 12 33 34 35 36 37 38 15 17 16 18 19 39 20 40 21 41 22 42 23 25 24 26 23 43 24 44 45 46 1.4774 1.4026 1.4778 1.4018 1.4009 1.0174 1.0176 1.401 1.0175 1.0178 1.3196 1.0416 1.3193 1.0417 1.5487 1.5484 1.1072 1.1082 1.5483 1.1081 1.107 1.5325 1.1091 1.1063 1.5327 1.1091 1.1064 1.1096 1.1093 1.1094 1.1095 1.4136 1.4188 1.4138 1.4189 1.4111 1.0933 1.4108 1.0933 1.4126 1.0934 1.4129 1.0935 1.4231 1.5024 1.4232 1.5023 1.4098 1.0956 1.4098 1.0957 1.0956 1.0956 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 11 12 25 25 47 26 26 49 25 26 8 8 8 9 9 27 7 7 7 10 10 29 7 7 7 11 11 31 8 8 8 12 12 33 1 1 1 9 9 35 2 2 2 10 10 37 1 1 15 2 2 16 13 13 19 14 14 20 13 13 21 14 14 22 15 15 23 16 16 24 17 17 23 18 18 24 19 19 21 20 20 22 3 3 5 4 4 6 1 2 3 3 3 4 4 4 5 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 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 13 14 47 48 48 49 50 50 51 52 9 27 28 27 28 28 10 29 30 29 30 30 11 31 32 31 32 32 12 33 34 33 34 34 9 35 36 35 36 36 10 37 38 37 38 38 15 17 17 16 18 18 19 39 39 20 40 40 21 41 41 22 42 42 23 25 25 24 26 26 23 43 43 24 44 44 21 45 45 22 46 46 5 19 19 6 20 20 118.1713 118.2654 121.2662 120.1361 118.0901 121.1422 120.1492 118.0485 113.2811 113.3003 113.3564 110.6659 108.91 107.9543 109.3788 106.3329 113.4282 108.8996 110.6478 109.3284 107.9145 106.3779 113.1283 109.9537 110.1912 108.3693 107.8849 107.1063 113.1254 109.9715 110.1793 108.3197 107.9387 107.0988 106.4828 109.5117 109.3103 111.6249 111.084 108.7818 106.4922 109.4001 109.358 111.5991 111.0783 108.8645 115.331 124.2788 120.3901 115.3298 124.3159 120.3535 120.3611 120.5272 119.1082 120.352 120.4639 119.1822 118.9267 121.4015 119.6715 118.9587 121.3215 119.7155 119.5214 118.3079 122.1707 119.585 118.3501 122.0649 121.0798 119.1124 119.807 121.0785 119.1169 119.8006 119.7155 120.9682 119.2473 119.6679 120.8185 119.4285 125.7193 115.4264 118.8542 125.8559 115.3018 118.8423 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 13 13 13 11 11 14 14 14 12 12 47 47 48 48 49 49 50 50 51 51 52 52 9 9 9 27 27 27 28 28 28 8 8 8 27 27 27 28 28 28 7 7 7 29 29 29 30 30 30 7 7 7 31 31 31 32 32 32 8 8 8 33 33 33 34 34 34 1 1 17 17 1 1 15 15 2 2 18 18 2 2 16 16 13 13 39 39 14 14 40 40 13 13 41 41 14 14 42 42 15 15 25 25 15 15 23 23 16 16 26 26 16 16 24 24 17 17 43 43 18 18 44 1 1 1 1 1 2 2 2 2 2 3 3 3 3 4 4 4 4 5 5 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 21 21 21 21 22 22 22 11 11 11 13 13 12 12 12 14 14 25 25 25 25 26 26 26 26 25 25 26 26 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 15 15 15 15 17 17 17 17 16 16 16 16 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 25 25 25 25 24 24 24 24 26 26 26 26 23 23 23 23 24 24 24 9 35 36 15 17 10 37 38 16 18 5 19 5 19 6 20 6 20 3 19 4 20 10 29 30 10 29 30 10 29 30 11 31 32 11 31 32 11 31 32 12 33 34 12 33 34 12 33 34 1 35 36 1 35 36 1 35 36 2 37 38 2 37 38 2 37 38 19 39 19 39 21 41 21 41 20 40 20 40 22 42 22 42 23 25 23 25 24 26 24 26 23 43 23 43 24 44 24 44 21 45 21 45 3 5 3 5 22 46 22 46 4 6 4 6 19 45 19 45 20 46 20 179.4928 -59.6711 59.4137 -178.0557 2.0875 179.9256 -59.3256 59.8218 -179.6962 -0.0159 -168.7795 11.1691 2.8906 -177.1607 168.2077 -11.8161 -2.2983 177.6779 1.9994 -177.9476 -2.2725 177.7522 -164.8339 73.1854 -43.3987 -43.3843 -165.365 78.0508 73.1618 -48.8189 -165.403 76.7253 -44.5826 -162.4182 -46.233 -167.541 74.6234 -161.5321 77.1599 -40.6757 76.2497 -45.0053 -162.8354 -162.0087 76.7363 -41.0938 -46.7043 -167.9593 74.2106 66.8939 -52.577 -174.1803 -170.9085 69.6205 -51.9827 -55.261 -174.732 63.6648 66.2147 -53.1121 -174.7993 -171.6024 69.0707 -52.6165 -55.9612 -175.2881 63.0247 -179.7999 0.892 0.063 -179.2451 -179.6462 0.5673 0.5037 -179.2827 179.5204 -0.9925 -0.1736 179.3135 179.9 0.6613 -0.4349 -179.6736 -0.6721 179.3434 178.6457 -1.3388 0.5947 -179.4298 -178.8989 1.0767 -0.4636 179.2301 179.3266 -0.9797 0.6278 -178.6473 179.8789 0.6039 0.7106 -176.244 -179.3055 3.7399 -158.1143 21.8381 21.9017 -158.1459 -0.4045 176.2223 179.6209 -3.7523 156.1804 -23.8417 -23.8447 156.1332 -0.1419 176.8654 -179.8336 -2.8263 -0.2106 -176.8846 179.0595 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 328.23959999999977 AuxInfo=1/0/N:7,8,9,10,21,22,23,24,17,18,11,12,15,16,19,20,13,14,25,26,5,3,6,4,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)(21,23)(22,24)(25,26)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.2,23.2/rA:52OONNN2N2CCCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s7;s8;s1s9;s2s10;s1;s2;s13;s14;s13;s14;s15;s16;s17;s18;s19s21;s20s22;s3s5s19;s4s6s20;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s15;s16;s17;s18;s21;s22;s23;s24;s3;s3;s4;s4;s5;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2881510 0.1523548 0.1199252 -13.94315 -9.96724 -9.95870 -9.94742 -9.94675 -9.93574 -9.93563 -9.90701 -9.90335 -9.89598 -9.89438 -9.89416 -9.89022 -9.89011 -9.88998 -9.88527 -9.88406 -9.88367 -9.88330 -9.87425 -9.87396 -0.97678 -0.97647 -0.86992 -0.86041 -0.77882 -0.77626 -0.76525 -0.75645 -0.73576 -0.70910 -0.68522 -0.68240 -0.67653 -0.66061 -0.62947 -0.59836 -0.58523 -0.57903 -0.54864 -0.54002 -0.53431 -0.52234 -0.50609 -0.49680 -0.49048 -0.48203 -0.47179 -0.46522 -0.44426 -0.44026 -0.43365 -0.43224 -0.42832 -0.42638 -0.40838 -0.40494 -0.39156 -0.38323 -0.38034 -0.36959 -0.36335 -0.36154 -0.35990 -0.35704 -0.35050 -0.33872 -0.33280 -0.32151 -0.31733 -0.31339 -0.31156 -0.30882 -0.30554 -0.30027 -0.29010 -0.27776 -0.27579 -0.26566 -0.26055 -0.24920 -0.24582 -0.22195 -0.21792 -0.19787 -0.19276 -0.18748 -0.18532 -0.18498 -0.17853 -0.05384 -0.04885 -0.01837 -0.01477 0.04128 0.04476 0.04686 0.05494 0.07144 0.08349 0.08645 0.09218 0.09441 0.09863 0.10858 0.11575 0.12346 0.12469 0.13494 0.13673 0.13712 0.14090 0.14379 0.14781 0.15265 0.16282 0.16417 0.16868 0.17495 0.17832 0.17898 0.18685 0.18871 0.19407 0.19866 0.20168 0.20651 0.21328 0.21793 0.21820 0.22964 0.23114 0.23350 0.23813 0.24571 0.24822 0.25443 0.25549 0.25839 0.26738 0.27084 0.27645 0.27880 0.28467 0.29322 0.30012 0.30143 0.30788 0.31361 0.32362 0.32887 0.33214 0.33480 0.34045 0.34729 0.35269 0.35652 0.36079 0.36429 0.36722 0.37215 0.37555 0.38123 0.38527 0.38818 0.39170 0.39874 0.40460 0.40604 0.41496 0.41681 0.42140 0.42466 0.42794 0.43271 0.43425 0.43917 0.44445 0.44711 0.44814 0.45363 0.45911 0.46474 0.46993 0.48231 0.48529 0.49430 0.50008 0.51030 0.51344 0.52610 0.52746 0.53970 0.54180 0.54882 0.55612 0.56619 0.56816 0.57450 0.60241 0.60713 0.60998 0.62171 0.63239 0.64028 0.64957 0.66128 0.66632 0.67236 0.67459 0.68382 0.70153 0.70473 0.71258 0.72406 0.74802 0.75603 0.76791 0.77591 0.78314 0.80020 0.81351 0.82361 0.85585 0.87096 0.87490 0.88126 0.89787 0.90499 0.91406 0.92608 0.93685 0.94472 0.94675 0.95395 0.97070 0.97104 0.97599 0.98548 0.99167 1.00398 1.00913 1.01936 1.03512 1.03839 1.04949 1.05579 1.06821 1.09020 1.10764 1.11431 1.11925 1.13248 1.14036 1.15082 1.15566 1.17396 1.17755 1.18541 1.21432 1.21725 1.23086 1.24956 1.25324 1.30563 1.32945 1.33285 1.34559 1.35671 1.36318 1.37960 1.38606 1.41530 1.42322 1.48915 1.50629 1.54379 1.55560 1.60705 1.83020 1.91289 22.28796 22.31222 22.50159 22.53469 22.53770 22.54706 22.57229 22.57484 22.61351 22.63614 22.64085 22.65431 22.69313 22.69929 22.70192 22.71274 22.74104 22.74989 22.82181 22.82632 31.45596 31.48218 31.57270 31.60248 41.59534 41.62678 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 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13.5381 10.3873 -12.2196 -212.8600 -15.7521 -7.0491 -11.5338 -41.1227 17.3275 -12.7448 0.5869 10.7604 2.4263 -6064.6019 -3677.4472 -1378.1501 78.3569 -47.1842 63.7380 -80.8406 12.9890 -35.7952 -1827.2734 -1383.5864 -799.6349 -79.6200 32.2173 -10.1644 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 328.23959999999977 AuxInfo=1/0/N:7,8,9,10,21,22,23,24,17,18,11,12,15,16,19,20,13,14,25,26,5,3,6,4,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)(21,23)(22,24)(25,26)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.2,23.2/rA:52OONNN2N2CCCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s7;s8;s1s9;s2s10;s1;s2;s13;s14;s13;s14;s15;s16;s17;s18;s19s21;s20s22;s3s5s19;s4s6s20;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s15;s16;s17;s18;s21;s22;s23;s24;s3;s3;s4;s4;s5;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.1768944 0.1282948 0.0914091 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= 303 303 303 303 303 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 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= 21736 NPrTT= 110370 LenC2= 17939 LenP2D= 53412. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 312 RedAO= T EigKep= 7.36D-04 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= 281 282 282 285 286 MxSgAt= 52 MxSgA2= 52. 1 Closed 1 0 1 -1145.09013099202 -1145.13672941134 -0.046598419318 -1145.44358014376 -0.306850732428 -1144.43924929979 1.004330843971 -1145.51142226491 -1.072172965119 -1145.61740914831 -0.105986883396 -1145.61827244131 -0.000863293000 -1145.61852298378 -0.000250542477 -1145.61861654351 -0.000093559724 -1145.61862621649 -0.000009672980 -1145.61845267407 0.000173542423 -1145.61846536177 -0.000012687707 -1145.61846255376 0.000002808009 -1145.61846579741 -0.000003243649 -1145.61846586586 -0.000000068444 -1145.61846587214 -0.000000006284 -1145.61846587332 -0.000000001180 -1145.61846587332 0.000000000005 -1145.61846587343 -0.000000000114 -1145.61846587 19 1.141529447933e+03 -7.472661139343e+03 2.784777362027e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 314430 IEndB= 314430 NGot= 402653184 MDV= 402453051 LenX= 402453051 LenY= 402355266 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. -1.29459163e+00 6.77808448e-02 2.15728008e-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 8 8 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.008416261 0.014292614 -0.026677887 0.003155406 -0.019295662 0.025686622 0.000622143 -0.011425634 0.012474575 -0.007065952 0.004830096 -0.015632062 0.015564832 0.002821755 -0.000639997 0.014464932 0.002986120 -0.001087846 0.005298811 -0.001585408 0.006540224 0.001297687 0.007261484 -0.003931590 -0.001342106 0.000738306 -0.010296200 0.001345385 -0.008755050 0.005048355 0.032006914 0.000559735 0.009860391 0.010613971 0.028182806 -0.001835824 -0.006250150 -0.007288528 0.005786685 -0.007600262 0.001096747 -0.007991264 0.010047172 0.009237324 -0.012210811 0.014392223 -0.004187814 0.010720838 0.003529382 -0.012869161 0.016239057 -0.004830673 0.009109196 -0.017915671 -0.004040258 -0.004159250 0.002542594 -0.005515885 -0.000769133 -0.003290688 -0.000966186 -0.003153890 0.003529321 -0.001306835 0.002167264 -0.003644418 -0.000334097 -0.010902873 0.013967772 -0.006064869 0.006342542 -0.014973541 -0.024779473 0.011091911 -0.024698949 -0.011428789 -0.016497445 0.028176211 -0.005096028 -0.002665111 -0.003136387 0.003414056 0.007067684 -0.002263895 0.006312950 0.001022308 0.005390202 -0.004213996 -0.005456265 0.000472534 0.004736005 -0.000367278 0.006355771 0.005095242 -0.003969647 -0.004570857 0.002707091 0.006343309 -0.004458076 -0.005884331 0.003893557 0.003857679 -0.007362634 -0.000063949 0.004747704 0.006434381 -0.007147206 0.004257083 0.005041172 -0.000874853 -0.007569545 -0.008275896 0.003571980 -0.003827714 -0.004889349 0.001678815 -0.003580830 -0.003080793 -0.003046340 0.004761167 0.006423643 0.001413392 0.001083865 0.005863910 0.001561647 -0.001479866 0.000591233 -0.003575204 0.005034745 -0.001285342 0.002237937 -0.005658141 -0.007309631 -0.001806754 0.000505008 -0.008116156 -0.001261348 0.000422133 0.001493581 -0.001236643 0.004572262 0.000087418 0.002494741 -0.002016402 0.000012314 0.002926052 -0.004031086 0.000879785 -0.000771561 0.003018199 -0.010126256 0.006144512 -0.011203503 -0.005849435 -0.007941826 0.013572053 0.032006914 0.008916617 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1145.65449145078 -1145.65457952033 -0.000088069554 -1145.65457856562 0.000000954710 -1145.65458328036 -0.000004714741 -1145.65458286698 0.000000413384 -1145.65458363000 -0.000000763020 -1145.65459047201 -0.000006842009 -1145.65459068296 -0.000000210952 -1145.65459068389 -0.000000000926 -1145.65459068426 -0.000000000372 -1145.65459068426 -0.000000000001 -1145.65459068 11 1.139902841449e+03 -7.071655218776e+03 2.584974509290e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 314430 IEndB= 314430 NGot= 402653184 MDV= 402453051 LenX= 402453051 LenY= 402355266 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 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 -18.783152 -18.779676 -14.013224 -14.010065 -13.959084 -13.955826 -9.973939 -9.970800 -9.959232 -9.955221 -9.948241 -9.945224 -9.915126 -9.911385 -9.907405 -9.903723 -9.902798 -9.902119 -9.899371 -9.898189 -9.895611 -9.893687 -9.893519 -9.889525 -9.885308 -9.884947 -0.959526 -0.955929 -0.862588 -0.859421 -0.774657 -0.771001 -0.767428 -0.763908 -0.731063 -0.706533 -0.682122 -0.678136 -0.674021 -0.658020 -0.631042 -0.595228 -0.581912 -0.574272 -0.543979 -0.539302 -0.535264 -0.522204 -0.506472 -0.496025 -0.489173 -0.484585 -0.471622 -0.468263 -0.447196 -0.443604 -0.434025 -0.430143 -0.429109 -0.424316 -0.408447 -0.404240 -0.387305 -0.383353 -0.378681 -0.369880 -0.365988 -0.362476 -0.359750 -0.352476 -0.342675 -0.336489 -0.330362 -0.323060 -0.320784 -0.316850 -0.313982 -0.312053 -0.308818 -0.305875 -0.290401 -0.280079 -0.276851 -0.270323 -0.265650 -0.263660 -0.262104 -0.224225 -0.220222 -0.202256 -0.198993 -0.193604 -0.190248 -0.189042 -0.185186 -0.054249 -0.050810 -0.027911 -0.023612 0.028496 0.032747 0.051515 0.054572 0.058168 0.062823 0.087503 0.092987 0.094793 0.096169 0.098664 0.105595 0.110536 0.113753 0.115498 0.117854 0.127349 0.130337 0.130804 0.133930 0.139598 0.146873 0.150121 0.155349 0.160792 0.168980 0.175011 0.176825 0.178847 0.180962 0.183493 0.189284 0.194274 0.200848 0.204845 0.207008 0.211688 0.213880 0.225151 0.228091 0.230612 0.235357 0.236991 0.244083 0.250566 0.253151 0.263413 0.269478 0.273735 0.278156 0.285072 0.286995 0.299946 0.305253 0.307739 0.309818 0.313418 0.316512 0.320551 0.322922 0.331518 0.335466 0.337682 0.346101 0.349531 0.353385 0.356615 0.358452 0.363418 0.376252 0.378811 0.383177 0.386282 0.388892 0.391618 0.395573 0.400842 0.403732 0.408411 0.409948 0.414730 0.417098 0.421991 0.423248 0.430710 0.436639 0.437145 0.440555 0.443009 0.445899 0.449342 0.453524 0.461585 0.469000 0.473604 0.481419 0.487107 0.493351 0.499854 0.502457 0.506940 0.512959 0.514231 0.529125 0.534919 0.536378 0.549795 0.571669 0.572903 0.587377 0.595429 0.603054 0.608918 0.622168 0.632135 0.649633 0.650707 0.655487 0.660231 0.671087 0.680936 0.686476 0.692507 0.723146 0.738809 0.755860 0.780499 0.795106 0.803589 0.833167 0.838399 0.849228 0.855278 0.868429 0.879846 0.889109 0.898934 0.915050 0.925055 0.926797 0.938880 0.943187 0.954165 0.958941 0.960021 0.977390 0.981964 0.987682 0.989881 0.994112 1.002219 1.030758 1.044304 1.045962 1.067685 1.075713 1.082600 1.086813 1.095766 1.101168 1.108360 1.114901 1.131096 1.141975 1.153045 1.165104 1.189411 1.190947 1.199588 1.206307 1.272900 1.278868 1.285379 1.303006 1.311849 1.321033 1.355630 1.382795 1.391486 1.413938 1.414688 1.470277 1.477099 1.480095 1.503703 1.807989 1.829601 22.280535 22.284250 22.486164 22.520507 22.523675 22.528758 22.553158 22.558130 22.585944 22.608700 22.613654 22.645337 22.661483 22.666317 22.682677 22.685044 22.718093 22.722812 22.784871 22.790012 31.444062 31.447837 31.552187 31.556014 41.573782 41.583463 29.115960 29.115976 22.046788 22.046777 22.047896 22.047883 15.957977 15.958007 15.956515 15.956515 15.958926 15.958911 15.954668 15.954685 15.955677 15.954772 15.955635 15.954949 15.954745 15.954946 15.957187 15.957173 15.952900 15.952890 15.958373 15.958027 2.523540 2.523097 1.856980 1.857174 1.718253 1.741153 1.857872 1.833981 1.400261 1.532616 1.640566 1.643916 1.654903 1.691431 1.618089 1.526943 1.553665 1.582596 1.581283 1.516807 1.495862 1.484023 1.559318 1.471641 1.329353 1.321039 1.436112 1.437181 1.454647 1.456697 1.307938 1.213674 1.138071 1.092166 1.441623 1.410515 1.304024 1.346022 1.331661 1.180242 1.325520 1.333995 1.332061 1.226624 1.136546 1.213380 1.327758 1.524625 1.401373 1.347847 1.470176 1.419511 1.265056 1.464963 1.369863 1.413742 1.417367 1.816854 1.523471 1.718559 1.446251 1.269232 1.274992 1.767183 1.767740 1.658730 1.654662 1.726455 1.725192 1.548978 1.553226 1.506066 1.507195 1.871328 1.870214 1.541890 1.448739 1.542969 1.834023 1.264216 1.235794 1.309286 1.382149 1.257168 1.276507 1.605499 1.459328 1.336216 1.461574 0.982444 1.203196 1.481066 1.488055 1.223840 1.170277 1.249871 1.243379 1.456367 1.495218 1.402101 1.354074 1.737415 1.516048 1.517544 1.676617 1.270165 1.740614 1.555288 1.502450 1.417202 1.451436 1.734354 1.766636 1.261285 1.355342 1.225309 1.275931 1.323554 1.116571 1.324802 1.391250 1.459084 1.333741 1.257809 1.247262 1.265444 1.287026 1.431807 1.386405 1.534126 1.635927 1.608757 1.377073 1.747877 1.593416 1.792459 1.587823 1.665706 1.493643 1.734531 1.809421 1.457296 1.639185 1.797940 1.712375 1.742492 1.586938 1.928189 1.984998 1.859118 1.804317 1.804268 2.051475 1.822332 1.790029 2.006845 1.903319 2.118841 1.934315 2.049610 1.963317 2.124139 2.241831 2.274327 2.145477 1.928533 2.241156 1.834058 2.079683 2.124705 1.914395 2.211122 1.878377 2.536285 2.182910 2.314722 1.872785 2.076131 1.902130 2.080847 1.804978 2.076195 2.078798 2.077534 2.096774 2.198755 2.983569 3.253378 2.244814 2.086378 2.520340 1.804351 2.174839 2.764887 2.630468 2.421310 2.163257 2.264929 2.472586 2.567146 2.636246 2.403762 2.661459 2.681482 2.648784 2.710526 2.796759 2.898216 2.911730 2.790235 2.859024 3.084882 2.984507 3.020634 2.985315 2.975335 2.944935 2.918652 3.012127 3.007350 2.870898 2.872854 2.966431 2.920615 2.853444 2.886001 2.908532 2.778058 2.719800 2.724263 2.929964 2.808995 2.744523 2.902317 2.707624 2.665849 2.775588 2.781133 2.785360 2.602856 2.648991 2.657793 2.835138 2.755293 2.748692 2.723986 3.113196 3.197688 2.949097 2.802701 2.872809 2.930648 3.008334 2.881078 3.752140 3.721603 2.983564 2.947663 5.373794 5.426084 57.411975 57.412025 57.414303 57.408496 57.409790 57.408972 57.404868 57.405392 57.402599 57.402033 57.402014 57.393955 57.389259 57.389097 57.374486 57.384435 57.398567 57.398602 57.382253 57.382474 80.073672 80.073612 80.068227 80.068211 105.842209 105.841210 1.139902841449D+03 PT15180.100S 2017-07-23T20:28:38.000+02:00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S|49 H 1S|2S|50 H 1S|2S|51 H 1S|2S|52 H 1S|2S 1.13219 0.85949 0.93511 0.89336 1.05562 1.26211 1.16260 0.19336 0.41766 0.34613 1.13218 0.85946 0.93198 0.91278 1.03539 1.15130 1.29331 0.20348 0.31728 0.43383 1.15907 0.83132 0.81609 0.73667 0.96599 1.12213 1.06521 0.20869 0.43656 0.34456 1.15907 0.83134 0.81693 0.72932 0.95958 1.16249 1.03131 0.19952 0.49300 0.30842 1.15981 0.83032 0.88531 0.81215 1.02314 0.96086 0.93319 0.19662 0.33191 0.23775 1.15982 0.83034 0.88762 0.79752 1.07831 0.91177 0.92558 0.29918 0.29051 0.18856 1.17424 0.81424 0.72396 0.61392 0.90047 0.88897 0.89448 0.10417 0.12417 0.13983 1.17423 0.81424 0.72371 0.61477 0.89932 0.90110 0.88443 0.12527 0.12248 0.13063 1.17425 0.81414 0.72453 0.62897 0.89473 0.86351 0.92436 0.15153 0.07923 0.19599 1.17425 0.81414 0.72463 0.62920 0.88594 0.89762 0.89889 0.09564 0.15637 0.16013 1.17432 0.81415 0.74509 0.60600 0.84847 0.93207 0.84331 0.08796 0.14813 0.12936 1.17432 0.81414 0.74439 0.61730 0.89458 0.80032 0.92920 0.12505 0.09522 0.15921 1.17437 0.81392 0.77689 0.25575 0.83492 0.83654 0.89942 -0.09229 0.08561 0.00162 1.17438 0.81392 0.77783 0.25562 0.78532 0.85836 0.92581 -0.07566 0.11575 -0.08806 1.17428 0.81390 0.74918 0.58327 0.89942 0.84864 0.90331 0.12739 0.21093 0.22682 1.17428 0.81391 0.74774 0.59371 0.91268 0.81513 0.92392 0.15562 0.19482 0.21869 1.17428 0.81407 0.74962 0.52396 0.93768 0.83915 0.88216 0.12626 0.16918 0.17592 1.17429 0.81406 0.75212 0.52284 0.93501 0.82840 0.89133 0.06880 0.24461 0.12946 1.17429 0.81387 0.76258 0.36596 0.91115 0.85176 0.88256 -0.13487 0.00629 -0.09278 1.17428 0.81389 0.76168 0.36290 0.92409 0.82488 0.89767 -0.21356 0.12967 -0.13736 1.17437 0.81405 0.75266 0.52686 0.91420 0.83236 0.88004 -0.01583 0.19639 0.17544 1.17437 0.81405 0.75321 0.53148 0.91989 0.79926 0.90609 0.00743 0.19324 0.14602 1.17430 0.81403 0.74767 0.54013 0.92751 0.84485 0.87684 0.16581 0.18475 0.11042 1.17430 0.81403 0.74656 0.53923 0.92777 0.82336 0.89919 0.18029 0.22505 0.07660 1.17448 0.81390 0.78701 0.25272 0.86685 0.80449 0.86524 0.08732 0.14425 0.09898 1.17449 0.81392 0.78648 0.25959 0.83608 0.80594 0.89251 0.11098 0.17603 0.08097 0.51936 0.24113 0.52005 0.28385 0.52030 0.27958 0.51953 0.24069 0.51675 0.28925 0.51762 0.26009 0.51681 0.29055 0.51700 0.26157 0.52013 0.25697 0.52292 0.26640 0.52332 0.25815 0.52003 0.25766 0.50844 0.19301 0.50806 0.18484 0.52091 0.22270 0.52069 0.22652 0.52128 0.25302 0.52153 0.25533 0.52481 0.27654 0.52597 0.27699 0.49819 0.19672 0.49685 0.19476 0.49865 0.19692 0.49639 0.19050 0.51978 0.28841 0.52017 0.28658 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 O O N N N N C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H -0.257633 -0.270985 -0.686287 -0.690995 -0.371056 -0.369204 -0.378454 -0.390195 -0.451242 -0.436823 -0.328862 -0.353728 0.413252 0.456737 -0.537153 -0.550502 -0.392293 -0.360913 0.459197 0.461848 -0.250541 -0.245034 -0.386290 -0.406364 0.104769 0.063020 0.239514 0.196096 0.200119 0.239785 0.194005 0.222291 0.192639 0.221424 0.222901 0.210683 0.218529 0.222308 0.298549 0.307093 0.256390 0.252791 0.225699 0.223142 0.198650 0.197038 0.305091 0.308395 0.304430 0.313107 0.191809 0.193254 0.00000 -13.95583 -9.97394 -9.97080 -9.95923 -9.95522 -9.94824 -9.94522 -9.91513 -9.91139 -9.90740 -9.90372 -9.90280 -9.90212 -9.89937 -9.89819 -9.89561 -9.89369 -9.89352 -9.88953 -9.88531 -9.88495 -0.95953 -0.95593 -0.86259 -0.85942 -0.77466 -0.77100 -0.76743 -0.76391 -0.73106 -0.70653 -0.68212 -0.67814 -0.67402 -0.65802 -0.63104 -0.59523 -0.58191 -0.57427 -0.54398 -0.53930 -0.53526 -0.52220 -0.50647 -0.49602 -0.48917 -0.48458 -0.47162 -0.46826 -0.44720 -0.44360 -0.43402 -0.43014 -0.42911 -0.42432 -0.40845 -0.40424 -0.38731 -0.38335 -0.37868 -0.36988 -0.36599 -0.36248 -0.35975 -0.35248 -0.34268 -0.33649 -0.33036 -0.32306 -0.32078 -0.31685 -0.31398 -0.31205 -0.30882 -0.30587 -0.29040 -0.28008 -0.27685 -0.27032 -0.26565 -0.26366 -0.26210 -0.22422 -0.22022 -0.20226 -0.19899 -0.19360 -0.19025 -0.18904 -0.18519 -0.05425 -0.05081 -0.02791 -0.02361 0.02850 0.03275 0.05151 0.05457 0.05817 0.06282 0.08750 0.09299 0.09479 0.09617 0.09866 0.10559 0.11054 0.11375 0.11550 0.11785 0.12735 0.13034 0.13080 0.13393 0.13960 0.14687 0.15012 0.15535 0.16079 0.16898 0.17501 0.17682 0.17885 0.18096 0.18349 0.18928 0.19427 0.20085 0.20485 0.20701 0.21169 0.21388 0.22515 0.22809 0.23061 0.23536 0.23699 0.24408 0.25057 0.25315 0.26341 0.26948 0.27373 0.27816 0.28507 0.28699 0.29995 0.30525 0.30774 0.30982 0.31342 0.31651 0.32055 0.32292 0.33152 0.33547 0.33768 0.34610 0.34953 0.35339 0.35662 0.35845 0.36342 0.37625 0.37881 0.38318 0.38628 0.38889 0.39162 0.39557 0.40084 0.40373 0.40841 0.40995 0.41473 0.41710 0.42199 0.42325 0.43071 0.43664 0.43715 0.44056 0.44301 0.44590 0.44934 0.45352 0.46158 0.46900 0.47360 0.48142 0.48711 0.49335 0.49985 0.50246 0.50694 0.51296 0.51423 0.52913 0.53492 0.53638 0.54980 0.57167 0.57290 0.58738 0.59543 0.60305 0.60892 0.62217 0.63214 0.64963 0.65071 0.65549 0.66023 0.67109 0.68094 0.68648 0.69251 0.72315 0.73881 0.75586 0.78050 0.79511 0.80359 0.83317 0.83840 0.84923 0.85528 0.86843 0.87985 0.88911 0.89893 0.91505 0.92505 0.92680 0.93888 0.94319 0.95416 0.95894 0.96002 0.97739 0.98196 0.98768 0.98988 0.99411 1.00222 1.03076 1.04430 1.04596 1.06769 1.07571 1.08260 1.08681 1.09577 1.10117 1.10836 1.11490 1.13110 1.14198 1.15304 1.16510 1.18941 1.19095 1.19959 1.20631 1.27290 1.27887 1.28538 1.30301 1.31185 1.32103 1.35563 1.38280 1.39149 1.41394 1.41469 1.47028 1.47710 1.48010 1.50370 1.80799 1.82960 22.28053 22.28425 22.48616 22.52051 22.52368 22.52876 22.55316 22.55813 22.58594 22.60870 22.61365 22.64534 22.66148 22.66632 22.68268 22.68504 22.71809 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6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 25 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 26 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 46 H 1S 2S 47 H 1S 2S 48 H 1S 2S 49 H 1S 2S 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S|49 H 1S|2S|50 H 1S|2S|51 H 1S|2S|52 H 1S|2S 1.13233 0.85935 0.94321 0.91258 1.14067 1.18221 1.10720 0.33209 0.36761 0.30000 1.13233 0.85935 0.94329 0.91253 1.02773 1.26543 1.13698 0.23136 0.43162 0.33581 1.15910 0.83135 0.81846 0.73008 0.97375 1.17196 0.99738 0.21940 0.50865 0.24714 1.15910 0.83135 0.81872 0.73023 0.95076 1.17502 1.01673 0.18834 0.50918 0.27629 1.15983 0.83037 0.88677 0.79647 1.07639 0.93443 0.90150 0.37205 0.36362 0.04786 1.15983 0.83037 0.88694 0.79614 1.09678 0.91781 0.89750 0.36382 0.34816 0.07086 1.17429 0.81426 0.72348 0.62623 0.90921 0.86201 0.88562 0.16231 0.08011 0.14943 1.17429 0.81426 0.72348 0.62626 0.90173 0.87311 0.88229 0.14834 0.09628 0.14734 1.17428 0.81417 0.72383 0.64661 0.87795 0.87173 0.91420 0.14984 0.07699 0.17015 1.17428 0.81417 0.72389 0.64636 0.86194 0.89384 0.90774 0.07659 0.15721 0.16403 1.17442 0.81415 0.74619 0.62728 0.90994 0.92592 0.74443 0.12480 0.15503 0.07758 1.17442 0.81414 0.74632 0.62706 0.85107 0.94248 0.78613 0.08809 0.17458 0.09594 1.17446 0.81399 0.77691 0.29279 0.78167 0.78661 0.96531 0.06494 0.10068 -0.14775 1.17446 0.81399 0.77711 0.29210 0.77095 0.80179 0.96083 -0.01589 0.16660 -0.13300 1.17432 0.81397 0.74807 0.60170 0.85664 0.83839 0.93652 0.19270 0.19242 0.17085 1.17432 0.81397 0.74827 0.60116 0.89898 0.78613 0.94609 0.16089 0.20273 0.19175 1.17432 0.81415 0.74873 0.52922 0.86284 0.84818 0.92428 0.13684 0.16245 0.15562 1.17432 0.81416 0.74849 0.52869 0.90707 0.81255 0.91578 0.06933 0.24992 0.13867 1.17438 0.81397 0.75875 0.42510 0.86332 0.84178 0.89481 -0.01731 0.00587 -0.13673 1.17438 0.81397 0.75892 0.42455 0.90535 0.79496 0.89937 -0.14786 0.16589 -0.16519 1.17441 0.81410 0.75363 0.53582 0.84530 0.82608 0.93330 0.12396 0.15280 0.06707 1.17441 0.81410 0.75344 0.53483 0.89504 0.77360 0.93600 0.03539 0.21258 0.09736 1.17435 0.81410 0.74602 0.55613 0.86184 0.85313 0.90968 0.22462 0.21461 0.04357 1.17435 0.81410 0.74594 0.55647 0.91070 0.80667 0.90728 0.20258 0.25433 0.03191 1.17453 0.81403 0.78442 0.26849 0.81649 0.77062 0.92589 0.11436 0.20845 0.05746 1.17453 0.81403 0.78435 0.26908 0.82511 0.77207 0.91626 0.12121 0.20300 0.05653 0.51277 0.26998 0.51523 0.28045 0.51523 0.28034 0.51265 0.26839 0.51112 0.30090 0.51134 0.26595 0.51104 0.30039 0.51149 0.26731 0.51412 0.27170 0.51495 0.27131 0.51406 0.27063 0.51508 0.27350 0.50533 0.19675 0.50542 0.19749 0.51625 0.23037 0.51645 0.23104 0.51623 0.26110 0.51646 0.26237 0.51728 0.26340 0.51701 0.25883 0.49332 0.19045 0.49500 0.19476 0.49327 0.19035 0.49484 0.19421 0.50653 0.28635 0.50638 0.28573 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 O O N N N N C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H -0.277253 -0.276410 -0.657257 -0.655730 -0.369280 -0.368215 -0.386960 -0.387362 -0.419758 -0.420053 -0.299737 -0.300239 0.390392 0.391057 -0.525588 -0.524300 -0.356638 -0.358995 0.376081 0.375654 -0.226471 -0.226751 -0.398050 -0.404324 0.065260 0.063829 0.217242 0.204323 0.204432 0.218964 0.187980 0.222709 0.188563 0.221199 0.214172 0.213743 0.215312 0.211425 0.297921 0.297095 0.253383 0.252508 0.222669 0.221170 0.219319 0.224155 0.316233 0.310236 0.316386 0.310947 0.207127 0.207886 0.00000 -1.99143271e+00 2.83520016e-01 -4.99166410e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -5.0617 0.7206 -0.1269 5.1143 -117.9522 -150.1226 -149.2117 17.0987 8.6967 -4.9874 21.1433 -11.0271 -10.1162 17.0987 8.6967 -4.9874 -201.2271 -28.1608 -40.0424 -61.6103 34.9757 96.4054 -115.5853 -43.1345 -44.7537 -71.3206 -5227.2751 -6363.1457 -3324.2018 90.7274 203.1174 662.0329 -1308.0044 669.7601 -1128.9618 -2081.4509 -1308.2465 -1505.1827 -342.8516 463.9937 269.2284 0 -1145.6545907 8.732E-9 5.24E-6 15.7195072,-8.1983699,-7.5211374,12.7124613,6.4658034,-3.7079779 C01 [X(C20H26N4O2)] -1.9914327 0.28352 -0.0499166 @ 0.000001917 0.000014025 -0.000001075 0.000003949 0.000000894 -0.000007262 -0.000004563 -0.000000522 0.000000512 -0.000012202 -0.000006070 -0.000003332 -0.000006114 -0.000009677 0.000007163 -0.000011891 0.000005126 -0.000005852 -0.000004552 -0.000000930 0.000000749 0.000001562 0.000000961 -0.000006132 -0.000004503 0.000001375 0.000005248 -0.000004954 -0.000002062 0.000007678 0.000001031 -0.000004000 0.000003096 0.000004243 -0.000009246 -0.000001256 -0.000007890 -0.000019367 0.000005189 -0.000008422 0.000002810 0.000005259 -0.000003330 -0.000000096 0.000001478 -0.000002187 -0.000002775 -0.000003456 0.000000969 0.000006037 -0.000003114 0.000002383 0.000004451 0.000001367 -0.000000880 -0.000001494 0.000019621 0.000000492 0.000004840 -0.000016142 0.000000294 0.000000063 0.000001640 -0.000001106 0.000001505 0.000000669 0.000006912 -0.000003573 -0.000013161 0.000001936 0.000000820 -0.000000741 0.000006730 0.000008601 -0.000015177 0.000015246 -0.000005421 0.000013389 0.000003829 -0.000001796 0.000001671 0.000001817 -0.000001921 0.000003616 -0.000000357 0.000002013 0.000001985 0.000001295 0.000006743 -0.000004098 0.000002065 0.000000483 0.000002394 -0.000003691 0.000000210 0.000001842 -0.000000992 -0.000002287 -0.000002519 0.000002522 0.000000803 -0.000000546 0.000004920 -0.000000711 -0.000000588 -0.000001785 0.000000592 -0.000001534 -0.000002098 0.000000147 0.000000597 0.000007964 0.000002555 0.000003863 0.000001460 -0.000001761 0.000002809 0.000002011 0.000000589 -0.000003371 -0.000003488 -0.000003097 0.000000216 -0.000001824 -0.000005896 -0.000000394 -0.000001786 0.000001129 -0.000000358 0.000001212 -0.000001701 -0.000000699 -0.000001187 0.000002658 0.000003994 -0.000000244 0.000006067 -0.000001579 0.000004358 -0.000000760 0.000003392 0.000001662 -0.000002025 0.000001976 0.000002073 0.000003467 -0.000005412 0.000000675 0.000006268 -0.000003146 0.000003604 -0.000001916 0.000005841 0.000000913 0.000003869 -0.000006311 328.23959999999977 AuxInfo=1/0/N:7,8,9,10,21,22,23,24,17,18,11,12,15,16,19,20,13,14,25,26,5,3,6,4,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)(21,23)(22,24)(25,26)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.2,23.2/rA:52OONNN2N2CCCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s7;s8;s1s9;s2s10;s1;s2;s13;s14;s13;s14;s15;s16;s17;s18;s19s21;s20s22;s3s5s19;s4s6s20;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s15;s16;s17;s18;s21;s22;s23;s24;s3;s3;s4;s4;s5;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2069 CBGUSER 000147656 EM64L-G09RevD.01 23-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 150 C1[X(C20H26N4O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 328.23959999999977 0 1 AuxInfo=1/0/N:7,8,9,10,21,22,23,24,17,18,11,12,15,16,19,20,13,14,25,26,5,3,6,4,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)(21,23)(22,24)(25,26)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.2,23.2/rA:52OONNN2N2CCCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s7;s8;s1s9;s2s10;s1;s2;s13;s14;s13;s14;s15;s16;s17;s18;s19s21;s20s22;s3s5s19;s4s6s20;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s15;s16;s17;s18;s21;s22;s23;s24;s3;s3;s4;s4;s5;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-28519.inp" -scrdir="/scratch/" chk=000147656-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 000147656 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 16 16 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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| 0.000198 0.000048 0.094631 0.024090 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.321594e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2201.1232739661 312 728 312 95 95 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 C20H26N4O2 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 0 328.23959999999977 AuxInfo=1/0/N:7,8,9,10,21,22,23,24,17,18,11,12,15,16,19,20,13,14,25,26,5,3,6,4,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)(21,23)(22,24)(25,26)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.2,23.2/rA:52OONNN2N2CCCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s7;s8;s1s9;s2s10;s1;s2;s13;s14;s13;s14;s15;s16;s17;s18;s19s21;s20s22;s3s5s19;s4s6s20;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s15;s16;s17;s18;s21;s22;s23;s24;s3;s3;s4;s4;s5;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.1768944 0.1282948 0.0914091 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= 21736 NPrTT= 110370 LenC2= 17939 LenP2D= 53412. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 312 RedAO= T EigKep= 7.36D-04 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= 281 282 283 284 285 MxSgAt= 52 MxSgA2= 52. 1 Closed 1 0 1 -1145.16179956280 -1145.20956941431 -0.047769851510 -1145.49582305424 -0.286253639922 -1144.49285464860 1.002968405640 -1145.54576518558 -1.052910536980 -1145.65312554352 -0.107360357944 -1145.65422593837 -0.001100394854 -1145.65447275811 -0.000246819735 -1145.65452918827 -0.000056430163 -1145.65457668129 -0.000047493018 -1145.65458295634 -0.000006275054 -1145.65457896044 0.000003995906 -1145.65458442985 -0.000005469412 -1145.65458461975 -0.000000189898 -1145.65458462217 -0.000000002421 -1145.65458462224 -0.000000000066 -1145.65458462231 -0.000000000075 -1145.65458462 17 1.139903035357e+03 -7.071655569422e+03 2.584974675477e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 314950 IEndB= 314950 NGot= 402653184 MDV= 402452531 LenX= 402452531 LenY= 402354746 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= 402652348 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= 2.06D-14 1.00D-09 XBig12= 5.64D+02 8.74D+00. AX will form 156 AO Fock derivatives at one time. 156 vectors produced by pass 1 Test12= 2.06D-14 1.00D-09 XBig12= 2.07D+02 1.98D+00. 156 vectors produced by pass 2 Test12= 2.06D-14 1.00D-09 XBig12= 5.94D-01 4.75D-02. 156 vectors produced by pass 3 Test12= 2.06D-14 1.00D-09 XBig12= 2.12D-04 8.52D-04. 90 vectors produced by pass 4 Test12= 2.06D-14 1.00D-09 XBig12= 2.14D-08 9.74D-06. 3 vectors produced by pass 5 Test12= 2.06D-14 1.00D-09 XBig12= 2.53D-12 1.50D-07. 3 vectors produced by pass 6 Test12= 2.06D-14 1.00D-09 XBig12= 1.04D-15 1.92D-09. InvSVY: IOpt=1 It= 1 EMax= 2.84D-14 Solved reduced A of dimension 720 with 159 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 252.18 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 204.371 11.624 312.739 -55.937 4.021 239.419 324.863 34.036 570.267 -142.272 11.623 482.365 (Enter /mnt/data/applications/G09/g09/l716.exe) PT9543.300S 2017-07-23T21:08:38.000+02:00 -18.78315 -18.77969 -14.01323 -14.01007 -13.95909 -13.95582 -9.97394 -9.97080 -9.95921 -9.95521 -9.94824 -9.94523 -9.91511 -9.91139 -9.90740 -9.90371 -9.90279 -9.90210 -9.89937 -9.89818 -9.89561 -9.89369 -9.89351 -9.88952 -9.88531 -9.88495 -0.95952 -0.95594 -0.86259 -0.85942 -0.77465 -0.77100 -0.76743 -0.76391 -0.73107 -0.70654 -0.68212 -0.67814 -0.67402 -0.65802 -0.63104 -0.59523 -0.58191 -0.57427 -0.54398 -0.53930 -0.53526 -0.52220 -0.50647 -0.49603 -0.48917 -0.48458 -0.47162 -0.46826 -0.44719 -0.44360 -0.43402 -0.43014 -0.42911 -0.42432 -0.40844 -0.40424 -0.38730 -0.38335 -0.37868 -0.36988 -0.36599 -0.36248 -0.35975 -0.35248 -0.34267 -0.33649 -0.33036 -0.32306 -0.32078 -0.31685 -0.31398 -0.31205 -0.30882 -0.30588 -0.29040 -0.28008 -0.27685 -0.27032 -0.26565 -0.26366 -0.26211 -0.22422 -0.22023 -0.20226 -0.19899 -0.19360 -0.19025 -0.18904 -0.18519 -0.05424 -0.05080 -0.02790 -0.02362 0.02850 0.03275 0.05151 0.05457 0.05817 0.06282 0.08751 0.09299 0.09479 0.09616 0.09866 0.10560 0.11054 0.11376 0.11550 0.11785 0.12734 0.13034 0.13081 0.13393 0.13959 0.14687 0.15012 0.15535 0.16079 0.16898 0.17501 0.17683 0.17885 0.18096 0.18349 0.18929 0.19427 0.20085 0.20485 0.20700 0.21168 0.21387 0.22515 0.22808 0.23061 0.23535 0.23698 0.24408 0.25056 0.25318 0.26340 0.26950 0.27372 0.27815 0.28506 0.28697 0.29994 0.30525 0.30773 0.30980 0.31341 0.31653 0.32054 0.32291 0.33150 0.33547 0.33769 0.34610 0.34955 0.35337 0.35661 0.35848 0.36342 0.37626 0.37881 0.38315 0.38630 0.38888 0.39163 0.39559 0.40085 0.40372 0.40839 0.40997 0.41473 0.41710 0.42198 0.42327 0.43072 0.43664 0.43716 0.44055 0.44302 0.44589 0.44934 0.45354 0.46158 0.46899 0.47360 0.48145 0.48712 0.49336 0.49984 0.50242 0.50693 0.51295 0.51423 0.52911 0.53493 0.53640 0.54982 0.57166 0.57290 0.58735 0.59544 0.60305 0.60893 0.62218 0.63212 0.64969 0.65072 0.65551 0.66028 0.67110 0.68092 0.68647 0.69251 0.72314 0.73882 0.75586 0.78049 0.79511 0.80356 0.83316 0.83839 0.84924 0.85528 0.86843 0.87985 0.88912 0.89894 0.91504 0.92505 0.92679 0.93890 0.94318 0.95417 0.95893 0.96002 0.97738 0.98196 0.98769 0.98989 0.99413 1.00222 1.03078 1.04431 1.04600 1.06770 1.07571 1.08266 1.08684 1.09576 1.10118 1.10834 1.11490 1.13111 1.14197 1.15304 1.16512 1.18942 1.19095 1.19958 1.20630 1.27289 1.27886 1.28538 1.30296 1.31182 1.32102 1.35561 1.38279 1.39146 1.41393 1.41468 1.47026 1.47707 1.48009 1.50368 1.80799 1.82960 22.28055 22.28425 22.48616 22.52051 22.52368 22.52876 22.55317 22.55814 22.58594 22.60871 22.61366 22.64533 22.66150 22.66632 22.68268 22.68504 22.71811 22.72282 22.78489 22.79002 31.44406 31.44784 31.55218 31.55601 41.57378 41.58345 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 O O N N N N C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H -0.277225 -0.276441 -0.657182 -0.655726 -0.369249 -0.368128 -0.386837 -0.387455 -0.419802 -0.420287 -0.299843 -0.300017 0.390567 0.391178 -0.525623 -0.524094 -0.356704 -0.359142 0.376000 0.375806 -0.226533 -0.226745 -0.398073 -0.404520 0.065175 0.063674 0.217241 0.204288 0.204463 0.219023 0.188001 0.222719 0.188622 0.221244 0.214209 0.213729 0.215254 0.211389 0.297933 0.297029 0.253385 0.252473 0.222702 0.221149 0.219374 0.224161 0.316229 0.310229 0.316403 0.310955 0.207132 0.207890 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 O O N N N N C C C C C C C C C C C C C C C C C C C C -0.277225 -0.276441 -0.030724 -0.028367 -0.162117 -0.160238 0.034692 0.036031 -0.009082 -0.010421 0.128094 0.126625 0.390567 0.391178 -0.227690 -0.227065 -0.103318 -0.106669 0.376000 0.375806 -0.003831 -0.005596 -0.178699 -0.180360 0.065175 0.063674 0.00000 -1.13998814e+00 -1.55169408e+00 -5.82985111e-01 2.04371270e+02 1.16241126e+01 3.12739087e+02 -5.59365281e+01 4.02092030e+00 2.39418542e+02 -8.5254 -6.1187 0.0007 0.0007 0.0007 2.9225 5.1453 7.9836 9.9431 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -1.6872 6.9300 9.3870 25.7693 32.2389 43.4810 57.7895 65.7450 83.7566 96.4028 109.7435 149.3608 158.1566 171.4531 186.5885 205.8714 218.3981 226.7231 234.7292 238.8720 241.2362 302.8932 332.9341 337.3867 383.3731 396.8753 398.0311 414.1245 419.6917 426.0471 431.3423 434.9025 446.5708 449.6973 491.0841 494.6848 502.1212 551.8862 552.8662 563.2245 565.1676 598.8169 599.1396 675.5077 676.3549 703.4132 705.7632 712.5429 714.0160 733.9895 786.5747 787.4048 792.2433 794.8097 816.1616 817.8441 847.2098 871.5291 878.6354 880.5016 895.0231 928.5003 931.2945 937.0310 961.5603 963.2109 964.8366 970.7673 983.0154 984.4361 1004.3166 1006.9166 1041.6598 1042.6600 1073.2905 1073.8670 1081.7292 1091.8303 1099.0942 1100.4522 1102.1519 1115.9194 1116.5315 1121.4247 1164.8863 1184.0496 1185.0402 1186.6153 1209.3011 1222.0242 1227.4980 1239.3166 1283.5822 1285.9775 1288.9997 1295.7715 1313.4474 1350.7638 1354.5973 1357.7735 1365.1436 1366.6491 1370.4939 1371.8941 1396.1446 1396.6762 1445.0495 1446.5534 1451.4907 1453.0452 1468.3350 1473.9877 1474.7578 1476.0810 1483.9532 1486.3319 1575.8073 1576.1948 1600.9697 1601.5006 1620.4340 1621.1594 1633.3767 1633.9024 2954.4866 2954.9645 2976.5598 2980.4341 2984.8713 2987.0880 3014.5177 3015.1270 3025.0350 3048.5706 3049.9828 3050.3044 3125.9950 3126.9431 3147.1819 3148.0591 3170.5001 3170.8266 3176.3425 3176.5789 3317.6418 3317.8486 3532.3797 3534.4312 3678.7683 3680.7720 5.1122 5.6988 5.4464 5.4485 4.8568 5.5115 4.7224 5.3813 4.1571 4.2512 3.3206 3.7183 3.7565 3.4118 2.6030 2.6500 4.0964 3.8189 3.6680 4.3605 3.6535 2.1149 3.8227 3.1010 2.3914 3.8635 3.7866 2.5482 2.2341 2.0852 1.2359 1.3169 1.3803 1.3638 2.9305 3.2516 2.8435 3.1963 3.1036 3.8933 4.0919 4.8667 4.7488 3.1431 3.1106 3.5772 3.9107 2.3801 2.6356 1.3844 1.7359 1.6909 2.0888 2.2715 1.3192 1.3129 3.7462 1.8179 1.4650 1.6435 2.5626 1.5476 1.5178 2.5942 2.1282 1.6079 1.4437 1.6973 4.7626 4.6664 2.6131 1.7265 1.5674 1.5802 1.7603 1.7628 1.9432 1.6848 1.9085 1.7959 1.9761 1.6109 1.5888 2.2563 1.3278 1.1383 1.1394 1.1171 1.1477 3.3488 3.6548 1.2911 1.2586 1.3395 1.2847 1.2127 1.1873 1.4627 1.3831 1.5794 2.6909 2.9687 1.6103 1.5810 5.3111 5.1219 2.7850 2.5686 1.1341 1.0977 1.1157 2.1025 2.6839 1.3154 1.1020 1.1114 5.5617 5.5041 2.7082 2.7343 6.0134 5.9152 1.5919 1.5916 1.0552 1.0553 1.0605 1.0625 1.0643 1.0644 1.1058 1.1061 1.0966 1.0997 1.1031 1.1000 1.0862 1.0863 1.0935 1.0932 1.0957 1.0961 1.0923 1.0922 1.0760 1.0760 1.0450 1.0449 1.1035 1.1036 0.0000 0.0002 0.0003 0.0021 0.0030 0.0061 0.0093 0.0137 0.0172 0.0233 0.0236 0.0489 0.0554 0.0591 0.0534 0.0662 0.1151 0.1157 0.1191 0.1466 0.1253 0.1143 0.2497 0.2080 0.2071 0.3585 0.3535 0.2575 0.2319 0.2230 0.1355 0.1468 0.1622 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