Gaussian 09 GINC-KIMIK2028 CBGUSER 000149289 EM64L-G09RevD.01 30-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 324.2442999999998 0 1 AuxInfo=1/0/N:12,13,7,8,26,24,25,19,17,22,23,20,9,16,14,11,15,21,18,5,6,10,4,2,1,3/E:(1,2)(3,4)(6,7)(10,11)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,16.3,17.3,18.3,19.3,22.3,24.1/rA:52OO1OCCCCCC3C3C3CCCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4s5;s4;s4;s5;s1s2s6;s9;s11;s11;s1;s14;s15;s15;s3s16;s17;s18s19;s3;s21;s21;s22;s23;s24s25;s5;s6;s7;s7;s7;s8;s8;s8;s9;s12;s12;s12;s13;s13;s13;s14;s14;s16;s17;s19;s20;s22;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-22709.inp" -scrdir="/scratch/" chk=000149289.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 000149289 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 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 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 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 R54 1 1 2 3 3 4 4 4 4 5 5 5 6 6 7 7 7 8 8 8 9 9 11 11 12 12 12 13 13 13 14 14 14 15 15 16 16 17 17 18 19 19 20 21 21 22 22 23 23 24 24 25 25 26 10 14 10 18 21 5 6 7 8 6 9 27 10 28 29 30 31 32 33 34 11 35 12 13 36 37 38 39 40 41 15 42 43 16 17 18 44 19 45 20 20 46 47 22 23 24 48 25 49 26 50 26 51 52 1.361 1.4313 1.2227 1.3611 1.3848 1.4906 1.5006 1.4927 1.4917 1.4911 1.4753 1.0854 1.4742 1.0864 1.0953 1.0954 1.0958 1.0963 1.0955 1.0956 1.3468 1.0891 1.5035 1.5025 1.0951 1.0948 1.0949 1.0938 1.095 1.095 1.5004 1.0966 1.0966 1.3903 1.3903 1.3948 1.0872 1.3949 1.0864 1.3949 1.3948 1.0861 1.0865 1.3832 1.3831 1.3949 1.0861 1.3947 1.0858 1.3949 1.0861 1.3949 1.086 1.0861 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 10 18 5 5 6 6 7 4 4 6 6 9 4 4 5 5 10 4 4 4 29 29 30 4 4 4 32 32 33 5 5 11 1 1 2 9 9 12 11 11 11 36 36 37 11 11 11 39 39 40 1 1 1 15 15 42 14 14 16 15 15 18 15 15 19 3 3 16 17 17 20 18 18 19 3 3 22 21 21 24 21 21 25 22 22 26 23 23 26 24 24 25 1 3 4 4 4 4 4 5 5 5 5 5 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 14 21 7 8 7 8 8 9 27 9 27 27 10 28 10 28 28 29 30 31 30 31 31 32 33 34 33 34 34 11 35 35 2 6 6 12 13 13 36 37 38 37 38 38 39 40 41 40 41 41 15 42 43 42 43 43 16 17 17 18 44 44 19 45 45 16 20 20 20 46 46 19 47 47 22 23 23 24 48 48 25 49 49 26 50 50 26 51 51 25 52 52 115.4032 117.7007 120.3667 116.7782 117.2969 119.097 113.5048 119.7958 116.8542 117.945 119.3699 112.9961 120.4924 116.6592 118.2765 118.253 113.4175 110.6762 112.9301 110.3723 108.0579 107.8849 106.7098 110.1372 110.867 113.5459 107.4485 106.2568 108.3085 127.7206 115.0144 117.2594 126.9555 111.4661 121.5784 121.1599 123.792 115.0481 112.3605 110.2456 110.2299 107.6931 107.6437 108.5407 112.9523 110.135 110.1326 107.5245 107.4939 108.4529 109.0491 108.7178 109.8758 110.7528 109.181 109.2528 119.6828 119.6567 120.6605 119.6734 119.6189 120.6776 119.6614 121.0663 119.2722 120.0139 119.9881 119.998 120.0061 120.0036 119.9903 120.0006 120.3278 119.6716 119.149 119.1585 121.6926 119.1497 122.2751 118.56 119.1615 120.9187 119.9198 120.0045 120.0202 119.9749 120.0025 120.0077 119.9898 119.9892 119.9887 120.022 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 14 14 10 10 10 21 21 18 18 7 7 8 8 7 7 8 8 5 5 5 6 6 6 8 8 8 5 5 5 6 6 6 7 7 7 9 9 27 27 4 4 6 6 27 27 4 4 5 5 28 28 5 5 35 35 9 9 9 13 13 13 9 9 9 12 12 12 1 1 42 42 43 43 14 14 17 17 14 14 16 16 15 15 44 44 15 15 45 45 3 3 16 16 17 17 46 46 3 3 23 23 3 3 22 22 21 21 48 48 21 21 49 49 22 22 50 50 23 23 51 51 1 1 1 1 1 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 9 9 9 9 11 11 11 11 11 11 11 11 11 11 11 11 14 14 14 14 14 14 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 21 21 21 21 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 10 10 14 14 14 18 18 21 21 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 6 6 6 6 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 15 15 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 20 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 26 26 26 26 2 6 15 42 43 16 20 22 23 9 27 9 27 10 28 10 28 29 30 31 29 30 31 29 30 31 32 33 34 32 33 34 32 33 34 10 28 10 28 11 35 11 35 11 35 1 2 1 2 1 2 12 13 12 13 36 37 38 36 37 38 39 40 41 39 40 41 16 17 16 17 16 17 18 44 18 44 19 45 19 45 3 20 3 20 20 46 20 46 19 47 19 47 18 47 18 47 24 48 24 48 25 49 25 49 26 50 26 50 26 51 26 51 25 52 25 52 24 52 24 52 0.0031 179.9765 -179.9997 59.1504 -60.3674 -44.9818 134.9972 -44.9942 135.004 146.8799 4.2696 2.445 -140.1653 3.9235 -140.3411 147.1328 2.8682 144.7415 23.4497 -95.8986 75.457 -45.8348 -165.1831 -69.7466 168.9616 49.6133 -164.9404 76.2716 -45.9254 -96.287 144.925 22.728 48.2374 -70.5506 167.2524 -139.0756 4.1867 4.6312 147.8935 -86.3975 94.4916 -156.5308 24.3583 57.5507 -121.5602 94.3787 -85.6462 24.6692 -155.3557 -120.2882 59.6869 179.991 0.0053 -0.9154 179.0989 0.3141 -119.8177 120.3725 -179.6989 60.1692 -59.6405 0.0515 -120.1842 120.2464 -179.9351 59.8292 -59.7401 45.0184 -134.9991 164.615 -15.4025 -75.0434 104.9392 179.9744 1.9581 -0.0079 -178.0243 -179.9816 -0.0784 0.0007 179.904 179.9932 0.0142 -2.0119 178.0091 0.0002 179.991 -179.9048 0.086 -179.9923 -0.0102 -0.0133 179.9688 0.0061 -179.9762 -179.9847 0.033 179.995 -1.4484 -0.0032 178.5534 -179.9928 -0.03 0.0054 179.9682 -0.0037 179.7477 -178.6142 1.1372 -0.0007 179.981 -179.9639 0.0177 0.0082 -179.9958 -179.7432 0.2527 -0.0061 179.998 -179.9877 0.0164 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 277 312 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= 18771 LenP2D= 57244. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 312 RedAO= T EigKep= 6.45D-04 NBF= 312 NBsUse= 312 1.00D-06 EigRej= -1.00D+00 NBFU= 312 Using GEDIIS/GDIIS optimizer. local minimum Step number 26 out of a maximum of 277 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00188 0.00275 0.00500 0.00576 0.00741 0.00849 0.00967 0.01261 0.01354 0.01669 0.01836 0.01879 0.02091 0.02153 0.02157 0.02157 0.02158 0.02162 0.02176 0.02179 0.02187 0.02200 0.02203 0.02214 0.02233 0.02236 0.02255 0.02265 0.02297 0.02363 0.02368 0.02517 0.02740 0.02916 0.03207 0.04184 0.04512 0.04973 0.05733 0.05792 0.06010 0.06014 0.06693 0.06845 0.07024 0.07093 0.07235 0.07364 0.09850 0.10136 0.10734 0.11519 0.12171 0.15190 0.15458 0.15686 0.15808 0.15959 0.15996 0.15998 0.15998 0.15999 0.16000 0.16001 0.16001 0.16004 0.16006 0.16022 0.16029 0.16038 0.16063 0.16071 0.16085 0.16131 0.16228 0.16293 0.16371 0.18262 0.18612 0.20585 0.21976 0.22006 0.22016 0.22807 0.23142 0.23443 0.23527 0.24049 0.24667 0.24897 0.25007 0.25499 0.25699 0.26006 0.27139 0.28662 0.31937 0.32213 0.32308 0.32893 0.32982 0.33292 0.33965 0.34046 0.34111 0.34140 0.34158 0.34191 0.34207 0.34220 0.34232 0.34246 0.34257 0.34282 0.34305 0.34505 0.34672 0.34829 0.34990 0.35212 0.35217 0.35232 0.35249 0.35264 0.35275 0.35283 0.35303 0.35354 0.35659 0.35841 0.38199 0.39745 0.42452 0.42612 0.43056 0.43363 0.45026 0.46309 0.46520 0.46535 0.46975 0.47205 0.47716 0.48467 0.49204 0.50761 0.53642 0.56301 0.56723 0.92889 RFO step: Lambda=-1.80323785D-07. 1 2 3 0.00251561 0.00000319 0.00000000 0.00000073 0.00000009 0.00000009 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 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 2.66725 2.84091 2.37657 2.67557 2.68563 2.90529 2.94883 2.88630 2.89082 2.97573 2.80607 2.06870 2.80099 2.06907 2.09162 2.08099 2.09101 2.08952 2.09086 2.08568 2.58529 2.07885 2.87243 2.86981 2.08635 2.09464 2.09546 2.08220 2.09447 2.09425 2.86108 2.08132 2.08716 2.67890 2.67593 2.66643 2.06902 2.67320 2.07131 2.67232 2.66447 2.06979 2.06726 2.67320 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0.00110 -3.13904 3.13922 -0.00093 -0.00776 3.13238 3.14021 -0.00283 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000111 0.000017 0.009787 0.002514 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.240058e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 1 1 2 3 3 4 4 4 4 5 5 5 6 6 7 7 7 8 8 8 9 9 11 11 12 12 12 13 13 13 14 14 14 15 15 16 16 17 17 18 19 19 20 21 21 22 22 23 23 24 24 25 25 26 10 14 10 18 21 5 6 7 8 6 9 27 10 28 29 30 31 32 33 34 11 35 12 13 36 37 38 39 40 41 15 42 43 16 17 18 44 19 45 20 20 46 47 22 23 24 48 25 49 26 50 26 51 52 1.4114 1.5033 1.2576 1.4159 1.4212 1.5374 1.5605 1.5274 1.5298 1.5747 1.4849 1.0947 1.4822 1.0949 1.1068 1.1012 1.1065 1.1057 1.1064 1.1037 1.3681 1.1001 1.52 1.5186 1.104 1.1084 1.1089 1.1019 1.1083 1.1082 1.514 1.1014 1.1045 1.4176 1.416 1.411 1.0949 1.4146 1.0961 1.4141 1.41 1.0953 1.0939 1.4146 1.4119 1.4129 1.0939 1.4118 1.0941 1.4142 1.096 1.4152 1.0956 1.0951 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 10 18 5 5 6 6 7 4 4 6 6 9 4 4 5 5 10 4 4 4 29 29 30 4 4 4 32 32 33 5 5 11 1 1 2 9 9 12 11 11 11 36 36 37 11 11 11 39 39 40 1 1 1 15 15 42 14 14 16 15 15 18 15 15 19 3 3 16 17 17 20 18 18 19 3 3 22 21 21 24 21 21 25 22 22 26 23 23 26 24 24 25 1 3 4 4 4 4 4 5 5 5 5 5 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 14 21 7 8 7 8 8 9 27 9 27 27 10 28 10 28 28 29 30 31 30 31 31 32 33 34 33 34 34 11 35 35 2 6 6 12 13 13 36 37 38 37 38 38 39 40 41 40 41 41 15 42 43 42 43 43 16 17 17 18 44 44 19 45 45 16 20 20 20 46 46 19 47 47 22 23 23 24 48 48 25 49 49 26 50 50 26 51 51 25 52 52 116.2423 121.377 118.0536 119.6636 120.3928 115.1456 113.162 124.3024 112.9721 119.7718 111.702 115.9089 127.2926 114.4105 121.0523 115.954 110.5506 110.6873 111.891 109.6281 108.1343 107.7873 108.5967 110.0915 110.3253 112.8945 107.9749 107.5392 107.8464 126.7086 116.0376 117.2536 122.3544 113.3382 124.259 120.6214 124.7977 114.581 111.9869 111.0456 111.0234 107.9889 108.1711 106.3969 113.5499 110.4446 110.5461 107.8045 107.8476 106.3415 109.7298 104.583 107.6024 111.7595 112.1755 110.6293 119.376 120.797 119.8218 119.4236 119.8271 120.7493 120.0386 119.8453 120.1159 123.0888 115.6873 121.0914 120.4541 120.0378 119.5027 119.1209 119.0464 121.8327 123.2153 115.5675 121.0573 118.9963 120.8129 120.1908 119.283 119.0163 121.7007 120.664 118.8439 120.4918 120.4657 119.4251 120.1082 119.528 120.2392 120.2328 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 14 14 10 10 10 21 21 18 18 7 7 8 8 7 7 8 8 5 5 5 6 6 6 8 8 8 5 5 5 6 6 6 7 7 7 9 9 27 27 4 4 6 6 27 27 4 4 5 5 28 28 5 5 35 35 9 9 9 13 13 13 9 9 9 12 12 12 1 1 42 42 43 43 14 14 17 17 14 14 16 16 15 15 44 44 15 15 45 45 3 3 16 16 17 17 46 46 3 3 23 23 3 3 22 22 21 21 48 48 21 21 49 49 22 22 50 50 23 23 51 1 1 1 1 1 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 9 9 9 9 11 11 11 11 11 11 11 11 11 11 11 11 14 14 14 14 14 14 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 21 21 21 21 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 10 10 14 14 14 18 18 21 21 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 6 6 6 6 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 15 15 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 20 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 26 26 26 2 6 15 42 43 16 20 22 23 9 27 9 27 10 28 10 28 29 30 31 29 30 31 29 30 31 32 33 34 32 33 34 32 33 34 10 28 10 28 11 35 11 35 11 35 1 2 1 2 1 2 12 13 12 13 36 37 38 36 37 38 39 40 41 39 40 41 16 17 16 17 16 17 18 44 18 44 19 45 19 45 3 20 3 20 20 46 20 46 19 47 19 47 18 47 18 47 24 48 24 48 25 49 25 49 26 50 26 50 26 51 26 51 25 52 25 52 24 52 24 -3.8854 173.6838 -101.3084 138.6753 20.9993 -35.2257 148.9243 -32.8937 151.6667 141.2985 -8.4347 -3.4311 -153.1644 0.1754 -145.9442 141.3495 -4.7701 154.4242 33.7417 -86.8018 83.2293 -37.4533 -157.9967 -58.6517 -179.3342 60.1223 -158.9669 81.9613 -38.7818 -89.2766 151.6517 30.9085 54.6933 -64.3785 174.8784 -127.637 10.8478 12.6679 151.1528 -154.5971 25.5469 133.0646 -46.7914 -5.6553 174.4887 42.7033 -139.7813 -29.6547 147.8607 -170.1254 7.3901 179.6909 -0.2356 -0.4547 179.6188 -0.2487 -121.0604 120.7807 179.6849 58.8732 -59.2857 -2.6196 -123.8479 118.7395 177.45 56.2217 -61.1909 67.9252 -111.2505 -176.5338 4.2905 -51.62 129.2042 -177.3961 2.657 1.7878 -178.1591 179.3426 -0.535 0.1705 -179.7071 -178.102 -2.4697 1.8444 177.4766 -1.5023 179.3455 178.375 -0.7773 177.0933 -2.9613 1.1535 -178.9012 0.8455 -179.0982 -179.9977 0.0585 -176.0841 4.0243 -0.8868 179.2216 176.0604 -3.9573 0.5139 -179.5038 0.5942 -179.209 -179.5135 0.6833 0.1594 179.7969 -179.8224 -0.1849 0.0612 -179.8566 179.8611 -0.0567 -0.4434 179.4743 179.9215 -DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 324.2442999999998 AuxInfo=1/0/N:12,13,7,8,26,24,25,19,17,22,23,20,9,16,14,11,15,21,18,5,6,10,4,2,1,3/E:(1,2)(3,4)(6,7)(10,11)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,16.3,17.3,18.3,19.3,22.3,24.1/rA:52OO1OCCCCCC3C3C3CCCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4s5;s4;s4;s5;s1s2s6;s9;s11;s11;s1;s14;s15;s15;s3s16;s17;s18s19;s3;s21;s21;s22;s23;s24s25;s5;s6;s7;s7;s7;s8;s8;s8;s9;s12;s12;s12;s13;s13;s13;s14;s14;s16;s17;s19;s20;s22;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2312013 0.1608205 0.1073712 -9.96456 -9.95544 -9.91801 -9.91361 -9.90959 -9.90738 -9.90681 -9.90500 -9.90416 -9.90394 -9.90380 -9.90320 -9.90284 -9.90151 -9.89877 -9.89343 -9.88431 -9.88256 -9.88067 -9.88022 -9.87759 -1.03239 -1.01162 -0.94987 -0.82648 -0.80041 -0.78717 -0.73338 -0.72480 -0.70036 -0.68769 -0.67722 -0.66965 -0.65383 -0.63010 -0.62644 -0.61944 -0.58925 -0.57702 -0.56104 -0.54910 -0.52924 -0.51687 -0.50443 -0.49753 -0.47398 -0.46176 -0.45238 -0.44204 -0.43926 -0.43132 -0.42821 -0.41753 -0.40778 -0.40106 -0.39986 -0.39547 -0.39147 -0.38822 -0.38521 -0.38297 -0.36935 -0.36542 -0.35725 -0.35400 -0.34829 -0.34453 -0.34306 -0.33578 -0.33351 -0.32318 -0.32190 -0.32127 -0.31852 -0.31640 -0.31047 -0.30460 -0.29856 -0.28757 -0.28489 -0.26419 -0.25821 -0.24945 -0.23788 -0.23050 -0.22665 -0.21606 -0.19744 -0.19233 -0.04860 -0.04001 -0.03830 -0.03408 -0.02370 -0.00626 0.05956 0.07017 0.08112 0.08775 0.09202 0.09387 0.09731 0.09962 0.10478 0.10793 0.11139 0.11516 0.12351 0.12684 0.13297 0.13585 0.13942 0.14145 0.14230 0.14771 0.15161 0.15603 0.16026 0.16619 0.16859 0.17255 0.17664 0.17960 0.18300 0.18530 0.18560 0.19501 0.20018 0.20301 0.20725 0.21320 0.21578 0.21694 0.22179 0.22431 0.22647 0.23498 0.24259 0.24762 0.25096 0.25387 0.26084 0.26463 0.26676 0.26824 0.27641 0.27954 0.28701 0.29703 0.30197 0.30318 0.30701 0.30924 0.31346 0.32103 0.32179 0.33024 0.33235 0.33823 0.34280 0.34799 0.35166 0.35780 0.36471 0.36781 0.37138 0.37377 0.37787 0.38369 0.38830 0.39439 0.39759 0.40234 0.40319 0.40729 0.41132 0.41719 0.42044 0.42717 0.42960 0.43129 0.43886 0.44636 0.45219 0.46055 0.46781 0.46822 0.47277 0.47990 0.48688 0.49081 0.50669 0.51101 0.51670 0.52157 0.53094 0.53774 0.54089 0.54713 0.55376 0.56457 0.56957 0.59018 0.59885 0.60407 0.60782 0.61755 0.62836 0.64218 0.64687 0.65078 0.65714 0.66287 0.67396 0.68417 0.68795 0.70033 0.70383 0.71605 0.73275 0.73978 0.75579 0.78339 0.79497 0.81674 0.84789 0.86948 0.87305 0.88699 0.89736 0.89821 0.91124 0.91520 0.91976 0.93227 0.93578 0.94503 0.95857 0.96402 0.97576 0.97847 0.99684 0.99985 1.01371 1.03950 1.05813 1.06055 1.06306 1.07719 1.08337 1.08675 1.08960 1.10494 1.11551 1.13165 1.14844 1.15045 1.16262 1.16646 1.17309 1.19557 1.20430 1.21836 1.23198 1.24932 1.26658 1.26867 1.29181 1.31016 1.32339 1.33764 1.34552 1.36569 1.38526 1.43466 1.47749 1.49091 1.53086 1.71874 1.79612 1.81264 22.28488 22.33776 22.37159 22.45860 22.52684 22.53675 22.55189 22.55717 22.56438 22.61010 22.62047 22.64159 22.64571 22.65842 22.66878 22.67297 22.68340 22.69892 22.70581 22.71713 22.78337 22.79568 22.80509 41.53351 41.56360 41.58732 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 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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 0.8135 -1.7102 -1.7207 2.5588 -154.6176 -153.3166 -148.3839 -13.4875 -2.2499 -10.6069 -2.5116 -1.2105 3.7221 -13.4875 -2.2499 -10.6069 -23.5406 -22.8094 23.0041 -43.7288 7.8133 -24.0014 -32.6662 -13.9881 -17.7678 7.3791 -7738.3749 -5183.5661 -1018.9570 -43.8439 118.4383 -167.9989 -195.8744 27.7930 -16.9784 -2208.1180 -1389.8290 -1017.8899 -103.7628 -63.8794 -8.4104 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 324.2442999999998 AuxInfo=1/0/N:12,13,7,8,26,24,25,19,17,22,23,20,9,16,14,11,15,21,18,5,6,10,4,2,1,3/E:(1,2)(3,4)(6,7)(10,11)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,16.3,17.3,18.3,19.3,22.3,24.1/rA:52OO1OCCCCCC3C3C3CCCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4s5;s4;s4;s5;s1s2s6;s9;s11;s11;s1;s14;s15;s15;s3s16;s17;s18s19;s3;s21;s21;s22;s23;s24s25;s5;s6;s7;s7;s7;s8;s8;s8;s9;s12;s12;s12;s13;s13;s13;s14;s14;s16;s17;s19;s20;s22;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2207780 0.1600602 0.1202969 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 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= 18871 LenP2D= 57384. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 312 RedAO= T EigKep= 7.26D-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= 305 305 305 306 306 MxSgAt= 52 MxSgA2= 52. 1 Closed 1 0 1 -1115.61765530782 -1115.70602810208 -0.088372794267 -1116.00147810174 -0.295449999659 -1114.52810671835 1.473371383390 -1115.99747854371 -1.469371825354 -1116.15893459807 -0.161456054367 -1116.16088565907 -0.001951060996 -1116.16130334860 -0.000417689532 -1116.16145507715 -0.000151728548 -1116.16146564416 -0.000010567010 -1116.16122905369 0.000236590472 -1116.16123996542 -0.000010911728 -1116.16123717474 0.000002790678 -1116.16124052768 -0.000003352941 -1116.16124061560 -0.000000087915 -1116.16124061721 -0.000000001616 -1116.16124061763 -0.000000000416 -1116.16124061774 -0.000000000111 -1116.16124061768 0.000000000060 -1116.16124062 19 1.112507365501e+03 -7.201863400550e+03 2.672016715981e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 314430 IEndB= 314430 NGot= 939524096 MDV= 939323963 LenX= 939323963 LenY= 939226178 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. 3.20065979e-01 -6.72855787e-01 -6.76964007e-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 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.005771508 -0.015336539 -0.004980351 -0.004455407 0.050009852 0.018344783 -0.034770604 -0.017344039 0.010215732 0.021335676 0.011800246 -0.012546118 -0.014243959 -0.034277620 -0.012308754 -0.015604628 -0.001065857 0.017998782 -0.000804600 0.007059830 -0.013074650 0.017675633 0.003776611 0.007891797 -0.002285582 -0.003809210 0.009889878 0.028278121 -0.031933521 -0.001317413 0.000717623 -0.003894110 -0.003304299 -0.001286067 0.001696024 0.003045957 -0.001100925 0.005252494 0.000451637 -0.021635961 0.016938048 -0.002359788 0.015781646 0.004262747 0.003042745 0.003433860 -0.002210126 0.010056574 -0.003054322 0.012083438 -0.008542956 0.009482425 0.021405242 -0.006756370 -0.005905116 0.004766861 -0.002514351 -0.015952364 -0.003549591 -0.007387613 -0.000806677 0.004114138 0.000978801 0.013775425 -0.002937227 -0.020840052 -0.008408573 -0.007212486 0.017480716 0.005002146 -0.000914221 -0.006949068 0.000475463 -0.007688486 0.005965470 0.010715871 -0.010868549 0.001058354 -0.007696239 0.006451418 -0.001029031 0.001750025 -0.001291600 0.005846892 0.002721505 0.006213864 0.001599129 -0.006603855 0.001972346 -0.000561891 0.003742135 -0.001070531 -0.006463059 0.005708148 0.005560064 -0.000028351 0.001647176 -0.004575665 -0.004850198 -0.001173832 -0.005072027 0.002497245 0.000144681 -0.002655415 0.008179594 -0.000852107 0.000749300 0.005790548 0.006773855 -0.005503679 -0.003010585 -0.003161588 -0.008166460 -0.003886401 -0.001071114 0.006190591 -0.000780790 -0.003256405 -0.006626187 -0.005671756 0.006383465 -0.004090139 -0.004717208 0.000089976 0.007081152 0.000254884 0.003570057 0.004727814 0.007165881 0.003631122 -0.004439139 0.001046987 0.003853003 0.005519747 -0.001298340 -0.003785359 0.002579574 -0.004058224 -0.004068888 -0.004898132 -0.000938950 -0.002663614 0.006218919 -0.002024159 -0.004899140 0.003270022 0.003010438 0.003984197 0.000000424 -0.005088483 -0.000182068 -0.003717824 0.005137817 0.004827267 -0.004552385 0.000338567 0.050009852 0.009975983 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1116.20104628330 -1116.20109482242 -0.000048539120 -1116.20129718144 -0.000202359021 -1116.20129737984 -0.000000198393 -1116.20129789159 -0.000000511757 -1116.20130400197 -0.000006110373 -1116.20130489357 -0.000000891605 -1116.20130490790 -0.000000014331 -1116.20130490848 -0.000000000574 -1116.20130490860 -0.000000000125 -1116.20130490858 0.000000000024 -1116.20130491 11 1.110493997232e+03 -7.179453423252e+03 2.662153604941e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 314430 IEndB= 314430 NGot= 939524096 MDV= 939323963 LenX= 939323963 LenY= 939226178 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 V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.801589 -18.800520 -18.752616 -10.024110 -9.971407 -9.967498 -9.956511 -9.933484 -9.924378 -9.920121 -9.917140 -9.915186 -9.912824 -9.911131 -9.910452 -9.909274 -9.909123 -9.908519 -9.907071 -9.905588 -9.903741 -9.897862 -9.893200 -9.890838 -9.890603 -9.884878 -0.997394 -0.981810 -0.921079 -0.805644 -0.789289 -0.773687 -0.732941 -0.713761 -0.691599 -0.678240 -0.672013 -0.663564 -0.647526 -0.627102 -0.625196 -0.622539 -0.580765 -0.576019 -0.554632 -0.541594 -0.527555 -0.508040 -0.497804 -0.486370 -0.472608 -0.458492 -0.442961 -0.437520 -0.431844 -0.422638 -0.415094 -0.411578 -0.405489 -0.398275 -0.393983 -0.391759 -0.386837 -0.381905 -0.378128 -0.375234 -0.368580 -0.356700 -0.354046 -0.353275 -0.348642 -0.343097 -0.340630 -0.336946 -0.330959 -0.328340 -0.324049 -0.321965 -0.321058 -0.313744 -0.312338 -0.300016 -0.293731 -0.289733 -0.284263 -0.283011 -0.254760 -0.247098 -0.232159 -0.229659 -0.226543 -0.222049 -0.193617 -0.192563 -0.057506 -0.046962 -0.044714 -0.037431 -0.024800 -0.008191 0.053285 0.056384 0.073906 0.083232 0.087260 0.089361 0.092695 0.094577 0.096227 0.101953 0.108582 0.112726 0.116965 0.120639 0.122480 0.128514 0.132779 0.135574 0.137383 0.141180 0.144660 0.148993 0.150615 0.154045 0.154685 0.159747 0.166264 0.170822 0.175887 0.181767 0.185560 0.190604 0.193580 0.199013 0.203747 0.204181 0.207558 0.211068 0.213634 0.225058 0.228628 0.230674 0.234609 0.236074 0.242175 0.249878 0.255713 0.258946 0.261235 0.266396 0.271712 0.277997 0.281796 0.289751 0.292955 0.298483 0.303006 0.305334 0.308109 0.311181 0.317819 0.322448 0.333335 0.338403 0.346019 0.346469 0.350604 0.355983 0.357658 0.363161 0.366957 0.369401 0.372841 0.374810 0.378802 0.384225 0.388356 0.392144 0.395416 0.398343 0.402711 0.412514 0.414817 0.415265 0.421261 0.426532 0.428609 0.434209 0.437603 0.441244 0.450643 0.450811 0.459074 0.462528 0.468463 0.476808 0.489637 0.496606 0.496724 0.505545 0.510605 0.511441 0.522586 0.528930 0.537751 0.543690 0.546218 0.556537 0.573583 0.588283 0.605998 0.612225 0.615789 0.620147 0.628021 0.636159 0.649992 0.651296 0.658326 0.666527 0.678536 0.681355 0.699734 0.713032 0.722663 0.747493 0.771045 0.773030 0.787620 0.810706 0.834434 0.854240 0.867638 0.871864 0.877348 0.898758 0.910231 0.914770 0.929664 0.938166 0.938923 0.954087 0.958435 0.970431 0.977516 0.989580 0.997693 1.003559 1.013817 1.033184 1.045272 1.050830 1.052758 1.069983 1.073960 1.085427 1.101157 1.105627 1.116972 1.123933 1.132009 1.140072 1.142566 1.157877 1.168072 1.181727 1.182719 1.204554 1.216313 1.224951 1.228983 1.259260 1.275800 1.293977 1.322059 1.327029 1.344254 1.365943 1.393661 1.448030 1.451289 1.490237 1.521484 1.727790 1.777029 1.813125 22.280586 22.311807 22.348787 22.442582 22.521593 22.527342 22.534881 22.544271 22.567791 22.604049 22.610309 22.634547 22.644059 22.646057 22.654492 22.656972 22.662842 22.675278 22.679540 22.700886 22.769240 22.776642 22.781378 41.526746 41.574067 41.578899 29.115452 29.115753 29.116881 15.956945 15.956485 15.957010 15.957532 15.959215 15.955204 15.955070 15.956004 15.955857 15.957579 15.954446 15.954908 15.952860 15.956232 15.955777 15.954239 15.954622 15.956117 15.955174 15.956457 15.956190 15.956048 15.956172 2.470438 2.550187 2.802857 1.439456 1.542365 1.548553 1.459140 1.650085 1.680173 1.621483 1.485848 1.674255 1.623191 1.423666 1.421845 1.420799 1.619845 1.669985 1.465096 1.548852 1.544535 1.497631 1.457991 1.404134 1.296489 1.110320 1.272694 1.361177 1.393318 1.257841 1.426275 1.284235 1.325441 1.396659 1.413102 1.672724 0.958355 1.224501 1.224932 1.171497 1.314981 1.202777 1.315578 1.419312 1.418603 1.201145 1.010268 1.118948 1.233561 1.163986 1.356510 1.429434 1.457974 1.434557 1.356928 1.675138 1.733826 1.398021 1.588319 1.287670 2.006512 1.805806 1.294445 1.626861 1.220579 1.917380 1.457020 1.654657 1.702854 1.747158 1.615642 1.414425 1.641518 1.649215 2.041430 1.552854 1.710062 1.196125 1.185429 1.293263 1.459404 1.362417 1.322109 1.287633 1.541973 1.260325 1.283198 1.228722 1.107616 1.129098 1.335621 1.237920 1.102324 1.219385 1.241024 1.399549 1.246305 1.197142 1.138478 1.450710 1.102144 1.312485 1.234739 1.252023 1.314112 1.521202 1.819124 1.605891 1.450801 1.500457 1.281222 1.308345 1.399453 1.220109 1.378154 1.240451 1.444548 1.328198 1.275439 1.466137 1.297930 1.410757 1.324268 1.541857 1.466123 1.440904 1.512625 1.474839 1.294730 1.327194 1.712006 1.559749 1.548387 1.675004 1.535521 1.671113 1.371300 1.492701 1.708535 1.604804 1.565561 1.773094 1.763539 1.873576 1.862945 1.928661 1.852031 2.034414 2.023356 1.801911 1.840304 1.726055 1.800574 1.886807 2.040930 1.802809 1.970042 2.108154 2.024179 1.853181 2.119255 2.245567 1.743864 2.229279 1.990404 1.951700 1.865268 1.710103 1.946275 1.937013 1.780185 2.568409 2.107255 2.127603 2.037926 2.131156 2.172892 2.162432 1.968876 2.112008 1.940438 2.196773 1.867200 1.964408 2.188903 2.266099 3.208120 2.869934 2.293785 2.205375 2.124363 2.203198 1.919108 1.966323 2.129581 2.242110 2.048980 2.628877 2.803268 2.479455 2.256333 2.472724 2.318796 2.399958 2.771709 2.743728 2.833184 2.895744 2.945916 2.822528 2.937931 2.829236 2.815287 2.879634 2.859215 3.058171 2.983679 2.920489 2.955883 2.926441 2.925907 2.935725 2.870444 2.737361 2.898502 2.866825 2.951244 2.746126 2.881933 2.750350 2.878751 2.895850 2.690182 2.613776 2.707238 2.643566 2.667026 2.755897 2.833881 2.698602 2.739910 2.731533 2.704046 2.730041 2.808530 2.833025 2.822390 2.695608 2.875580 2.652783 2.839397 2.930966 2.865077 2.975488 2.958712 2.968353 2.946217 5.076785 5.359807 5.490142 57.407478 57.407928 57.419084 57.406331 57.409324 57.410208 57.410547 57.405457 57.405525 57.391134 57.396303 57.398032 57.391888 57.391765 57.390281 57.396351 57.387736 57.393220 57.384255 57.399326 57.394890 57.383783 57.383260 105.848128 105.839851 105.839533 1.110493997232D+03 PT22735.500S 2017-07-30T22:07:47.000+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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|27 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 0.85927 0.95060 0.88116 1.01659 1.19217 1.24547 0.15389 0.36931 0.42670 1.13247 0.85919 0.97388 0.84442 1.27505 1.09738 1.02790 0.42797 0.23582 0.34657 1.13212 0.85955 0.93192 0.88708 1.18669 1.00190 1.31477 0.35955 0.16172 0.44962 1.17419 0.81403 0.74262 0.37803 0.87229 0.89970 0.87053 -0.10025 0.01465 -0.04481 1.17410 0.81409 0.73446 0.52084 0.92845 0.86968 0.91293 0.12451 0.03707 0.17672 1.17407 0.81408 0.73220 0.53461 0.92474 0.90693 0.89429 0.16654 0.12192 0.13445 1.17418 0.81424 0.72665 0.70532 0.93166 0.90674 0.90561 0.23297 0.18321 0.19229 1.17419 0.81423 0.72614 0.71076 0.88483 0.92666 0.92939 0.15686 0.21070 0.24499 1.17438 0.81394 0.75147 0.49843 0.79641 0.89945 0.92431 0.24526 0.06821 0.16429 1.17451 0.81379 0.80614 0.22570 0.84112 0.89844 0.75199 0.07210 0.07671 0.16234 1.17442 0.81405 0.75446 0.36070 0.77271 0.90553 0.89052 0.18474 -0.07707 -0.19062 1.17419 0.81428 0.72714 0.71640 0.92255 0.89446 0.92561 0.21935 0.16795 0.23778 1.17417 0.81426 0.72497 0.72527 0.92290 0.93733 0.88791 0.21963 0.25596 0.16202 1.17427 0.81409 0.74330 0.66063 0.80818 0.84970 0.98841 0.05071 0.11290 0.21967 1.17433 0.81391 0.75704 0.36711 0.87686 0.90643 0.83637 -0.06174 -0.21446 0.02035 1.17426 0.81390 0.74652 0.55387 0.89293 0.91483 0.85622 0.15515 0.12928 0.26749 1.17432 0.81403 0.74850 0.55593 0.88939 0.91896 0.83807 0.15987 0.21955 0.18537 1.17436 0.81391 0.77481 0.27347 0.91783 0.78797 0.86855 0.01968 0.03501 0.02355 1.17438 0.81410 0.75658 0.50511 0.88531 0.90148 0.83763 0.08673 0.02747 0.19994 1.17432 0.81407 0.75040 0.53441 0.90493 0.90987 0.83259 0.20984 0.08074 0.18465 1.17438 0.81394 0.77721 0.27605 0.80580 0.82236 0.94413 0.05741 0.05203 -0.06764 1.17429 0.81404 0.75212 0.50527 0.87113 0.88690 0.89987 0.12156 0.16418 0.18664 1.17431 0.81408 0.75128 0.52073 0.88299 0.87401 0.89630 0.18843 0.10564 0.17832 1.17439 0.81408 0.75795 0.50648 0.86450 0.85578 0.90173 0.14213 0.05957 0.11134 1.17439 0.81413 0.75714 0.50728 0.85558 0.86542 0.90270 0.06052 0.14239 0.12876 1.17436 0.81414 0.75489 0.51546 0.87219 0.87523 0.88401 0.14758 0.16959 0.02671 0.51616 0.19450 0.51507 0.20417 0.51243 0.25316 0.51630 0.26321 0.51459 0.26838 0.51499 0.26445 0.51423 0.26179 0.51498 0.25334 0.52232 0.25771 0.51492 0.25232 0.51307 0.26717 0.51346 0.27600 0.51627 0.23069 0.51316 0.27090 0.51260 0.26590 0.51705 0.24884 0.51463 0.24493 0.51402 0.20430 0.52026 0.23512 0.51991 0.24479 0.51569 0.22306 0.51644 0.21427 0.51568 0.22182 0.52006 0.25624 0.52006 0.24538 0.51990 0.25608 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 O C C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H -0.227481 -0.220643 -0.284916 0.379000 -0.292853 -0.403844 -0.772876 -0.778733 -0.336156 0.177171 0.410572 -0.799715 -0.824424 -0.421862 0.523802 -0.504440 -0.503979 0.310888 -0.188732 -0.395813 0.344318 -0.375988 -0.386090 -0.187947 -0.208317 -0.234165 0.289345 0.280759 0.234410 0.220487 0.217032 0.220563 0.223982 0.231679 0.219976 0.232757 0.219760 0.210541 0.253034 0.215936 0.221505 0.234109 0.240435 0.281674 0.244621 0.235298 0.261246 0.269287 0.262494 0.223708 0.234562 0.224026 0.00000 -9.96750 -9.95651 -9.93348 -9.92438 -9.92012 -9.91714 -9.91519 -9.91282 -9.91113 -9.91045 -9.90927 -9.90912 -9.90852 -9.90707 -9.90559 -9.90374 -9.89786 -9.89320 -9.89084 -9.89060 -9.88488 -0.99739 -0.98181 -0.92108 -0.80564 -0.78929 -0.77369 -0.73294 -0.71376 -0.69160 -0.67824 -0.67201 -0.66356 -0.64753 -0.62710 -0.62520 -0.62254 -0.58076 -0.57602 -0.55463 -0.54159 -0.52755 -0.50804 -0.49780 -0.48637 -0.47261 -0.45849 -0.44296 -0.43752 -0.43184 -0.42264 -0.41509 -0.41158 -0.40549 -0.39828 -0.39398 -0.39176 -0.38684 -0.38190 -0.37813 -0.37523 -0.36858 -0.35670 -0.35405 -0.35327 -0.34864 -0.34310 -0.34063 -0.33695 -0.33096 -0.32834 -0.32405 -0.32196 -0.32106 -0.31374 -0.31234 -0.30002 -0.29373 -0.28973 -0.28426 -0.28301 -0.25476 -0.24710 -0.23216 -0.22966 -0.22654 -0.22205 -0.19362 -0.19256 -0.05751 -0.04696 -0.04471 -0.03743 -0.02480 -0.00819 0.05329 0.05638 0.07391 0.08323 0.08726 0.08936 0.09269 0.09458 0.09623 0.10195 0.10858 0.11273 0.11696 0.12064 0.12248 0.12851 0.13278 0.13557 0.13738 0.14118 0.14466 0.14899 0.15062 0.15404 0.15468 0.15975 0.16626 0.17082 0.17589 0.18177 0.18556 0.19060 0.19358 0.19901 0.20375 0.20418 0.20756 0.21107 0.21363 0.22506 0.22863 0.23067 0.23461 0.23607 0.24217 0.24988 0.25571 0.25895 0.26123 0.26640 0.27171 0.27800 0.28180 0.28975 0.29295 0.29848 0.30301 0.30533 0.30811 0.31118 0.31782 0.32245 0.33333 0.33840 0.34602 0.34647 0.35060 0.35598 0.35766 0.36316 0.36696 0.36940 0.37284 0.37481 0.37880 0.38423 0.38836 0.39214 0.39542 0.39834 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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 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|27 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 1.13243 0.85925 0.94837 0.91791 1.07946 1.17112 1.15585 0.31147 0.37779 0.34239 1.13253 0.85915 0.97360 0.86414 1.16801 1.12401 1.08493 0.36575 0.41039 0.27892 1.13227 0.85941 0.93910 0.90898 1.18195 1.04144 1.22610 0.38318 0.25476 0.38480 1.17435 0.81409 0.73722 0.43316 0.82367 0.88021 0.86968 -0.05514 -0.02157 0.02684 1.17426 0.81406 0.73367 0.58658 0.90756 0.89337 0.84393 0.15492 0.04313 0.11639 1.17422 0.81411 0.72869 0.58927 0.87185 0.91052 0.88101 0.09876 0.18304 0.12390 1.17423 0.81428 0.72431 0.71653 0.94232 0.86589 0.91081 0.23443 0.15175 0.21236 1.17424 0.81429 0.72629 0.70970 0.87702 0.92147 0.91475 0.15805 0.21863 0.22179 1.17440 0.81400 0.75209 0.49847 0.84482 0.88474 0.87479 0.19318 0.07966 0.15761 1.17466 0.81385 0.80640 0.25542 0.86635 0.76817 0.79872 0.07359 0.11722 0.05706 1.17447 0.81405 0.75445 0.39123 0.80936 0.88539 0.84638 0.03904 -0.07652 0.00381 1.17423 0.81430 0.72452 0.73155 0.91721 0.87882 0.92493 0.22732 0.15709 0.24687 1.17420 0.81429 0.72246 0.73920 0.90052 0.93015 0.89771 0.19070 0.23933 0.19547 1.17438 0.81406 0.74011 0.72214 0.72126 0.88076 0.99673 0.06258 0.16668 0.21592 1.17440 0.81399 0.75906 0.37231 0.83618 0.87653 0.87374 0.00585 -0.15681 -0.11736 1.17430 0.81395 0.74587 0.58083 0.85199 0.88431 0.90404 0.19474 0.11928 0.24380 1.17438 0.81407 0.74990 0.56342 0.84594 0.90070 0.86985 0.18488 0.22444 0.14197 1.17446 0.81396 0.77406 0.31731 0.87219 0.76963 0.88832 0.08509 0.04445 -0.07766 1.17441 0.81414 0.75625 0.51891 0.83723 0.88026 0.88716 0.13406 0.01723 0.17143 1.17436 0.81409 0.75055 0.56410 0.85855 0.90111 0.86488 0.21635 0.11230 0.14143 1.17447 0.81400 0.77535 0.32087 0.88620 0.80780 0.83179 -0.03364 0.07712 0.00712 1.17433 0.81407 0.75112 0.52660 0.89773 0.86922 0.86503 0.05250 0.17190 0.22530 1.17436 0.81411 0.75085 0.54994 0.93956 0.85044 0.83576 0.19224 0.12917 0.14772 1.17442 0.81410 0.75687 0.53014 0.93614 0.83388 0.83041 0.14558 0.08018 0.09746 1.17443 0.81417 0.75744 0.51686 0.91192 0.84564 0.84305 -0.01403 0.15337 0.19191 1.17440 0.81418 0.75295 0.53401 0.90839 0.85575 0.84473 0.03233 0.18706 0.15902 0.51429 0.22314 0.51090 0.23068 0.50920 0.27988 0.50820 0.23397 0.50922 0.27905 0.50943 0.26690 0.50836 0.27048 0.51348 0.27284 0.51664 0.28237 0.51170 0.26110 0.50725 0.27269 0.50728 0.27066 0.51324 0.25224 0.50700 0.26625 0.50682 0.26925 0.51557 0.26088 0.50488 0.23960 0.50946 0.18783 0.51567 0.24770 0.51562 0.25452 0.51137 0.22846 0.51324 0.21847 0.51171 0.23187 0.51456 0.24910 0.51576 0.25575 0.51565 0.25624 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 O C C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H -0.296045 -0.261416 -0.311977 0.317475 -0.267875 -0.375378 -0.746903 -0.736231 -0.273764 0.268557 0.358356 -0.796830 -0.804021 -0.494616 0.562119 -0.513123 -0.469550 0.338195 -0.191087 -0.397703 0.338908 -0.347804 -0.384132 -0.199182 -0.194754 -0.262805 0.262569 0.258417 0.210917 0.257837 0.211735 0.223668 0.221168 0.213682 0.200997 0.227199 0.220056 0.222057 0.234524 0.226757 0.223928 0.223553 0.255519 0.302710 0.236633 0.229865 0.260170 0.268283 0.256423 0.236335 0.228484 0.228104 0.00000 8.39572706e-01 -7.04185602e-02 -9.16079986e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.1340 -0.1790 -2.3284 3.1635 -146.3684 -142.8344 -154.9097 -3.0375 2.6921 -9.6250 1.6691 5.2032 -6.8722 -3.0375 2.6921 -9.6250 -40.2705 70.2271 -19.0567 -19.5140 13.6098 13.4196 -47.0109 -5.6434 13.8382 22.2142 -6706.2951 -4590.9407 -1973.5829 -180.1389 109.6021 -324.1842 132.0513 44.2833 196.2200 -1886.8794 -1340.6409 -1008.9946 23.6892 -28.5452 -107.9663 0 -1116.2013049 5.365E-9 2.856E-5 1.2409141,3.8684174,-5.1093315,-2.2582733,2.0014943,-7.1559586 C01 [X(C23H26O3)] 0.8395727 -0.0704186 -0.91608 @ 0.000035529 -0.000009330 0.000111672 -0.000037552 -0.000015891 0.000109953 0.000018475 0.000015135 0.000052964 -0.000072037 -0.000018037 -0.000075299 0.000038089 0.000049149 0.000094083 0.000045646 -0.000018423 -0.000006045 0.000010093 0.000001084 0.000018020 0.000027373 -0.000012560 0.000017283 -0.000013410 -0.000034822 -0.000011984 0.000038004 0.000050955 -0.000182454 -0.000017538 -0.000006174 0.000001271 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-0.000001959 0.000001389 -0.000003262 -0.000008903 -0.000007921 0.000012117 0.000002014 -0.000005889 0.000004781 -0.000008547 -0.000009715 0.000006988 -0.000008380 -0.000012293 0.000012022 0.000019071 0.000003858 -0.000004027 -0.000004811 -0.000005606 0.000008428 -0.000000165 -0.000005693 0.000006183 0.000004895 -0.000005657 0.000002287 0.000008372 -0.000008311 0.000006658 0.000005445 -0.000010291 -0.000004791 0.000005206 -0.000013118 -0.000011122 -0.000003712 -0.000002301 -0.000005001 0.000000340 -0.000008909 -0.000007335 -0.000001677 -0.000003749 324.2442999999998 AuxInfo=1/0/N:12,13,7,8,26,24,25,19,17,22,23,20,9,16,14,11,15,21,18,5,6,10,4,2,1,3/E:(1,2)(3,4)(6,7)(10,11)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,16.3,17.3,18.3,19.3,22.3,24.1/rA:52OO1OCCCCCC3C3C3CCCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4s5;s4;s4;s5;s1s2s6;s9;s11;s11;s1;s14;s15;s15;s3s16;s17;s18s19;s3;s21;s21;s22;s23;s24s25;s5;s6;s7;s7;s7;s8;s8;s8;s9;s12;s12;s12;s13;s13;s13;s14;s14;s16;s17;s19;s20;s22;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2028 CBGUSER 000149289 EM64L-G09RevD.01 30-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 150 C1[X(C23H26O3)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 324.2442999999998 0 1 AuxInfo=1/0/N:12,13,7,8,26,24,25,19,17,22,23,20,9,16,14,11,15,21,18,5,6,10,4,2,1,3/E:(1,2)(3,4)(6,7)(10,11)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,16.3,17.3,18.3,19.3,22.3,24.1/rA:52OO1OCCCCCC3C3C3CCCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4s5;s4;s4;s5;s1s2s6;s9;s11;s11;s1;s14;s15;s15;s3s16;s17;s18s19;s3;s21;s21;s22;s23;s24s25;s5;s6;s7;s7;s7;s8;s8;s8;s9;s12;s12;s12;s13;s13;s13;s14;s14;s16;s17;s19;s20;s22;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-24124.inp" -scrdir="/scratch/" chk=000149289-Freq.chk nprocshared=4 mem=7GB #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 000149289 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 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 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 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| 0.000205 0.000065 0.108821 0.023961 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.819146e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2290.6045082985 312 728 312 94 94 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 C23H26O3 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 0 324.2442999999998 AuxInfo=1/0/N:12,13,7,8,26,24,25,19,17,22,23,20,9,16,14,11,15,21,18,5,6,10,4,2,1,3/E:(1,2)(3,4)(6,7)(10,11)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,16.3,17.3,18.3,19.3,22.3,24.1/rA:52OO1OCCCCCC3C3C3CCCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4s5;s4;s4;s5;s1s2s6;s9;s11;s11;s1;s14;s15;s15;s3s16;s17;s18s19;s3;s21;s21;s22;s23;s24s25;s5;s6;s7;s7;s7;s8;s8;s8;s9;s12;s12;s12;s13;s13;s13;s14;s14;s16;s17;s19;s20;s22;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2207780 0.1600602 0.1202969 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= 18871 LenP2D= 57384. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 312 RedAO= T EigKep= 7.26D-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= 305 305 305 306 306 MxSgAt= 52 MxSgA2= 52. 1 Closed 1 0 1 -1115.70746921602 -1115.74885013228 -0.041380916253 -1115.99984858336 -0.250998451085 -1115.01418590321 0.985662680157 -1116.11260735753 -1.098421454320 -1116.19136469212 -0.078757334599 -1116.19987391589 -0.008509223762 -1116.20105559013 -0.001181674240 -1116.20117407787 -0.000118487749 -1116.20118059406 -0.000006516188 -1116.20137330599 -0.000192711924 -1116.20138148312 -0.000008177131 -1116.20137782316 0.000003659959 -1116.20138213482 -0.000004311662 -1116.20138229620 -0.000000161382 -1116.20138229924 -0.000000003041 -1116.20138229934 -0.000000000097 -1116.20138229935 -0.000000000004 -1116.20138230 18 1.110493684673e+03 -7.179453315205e+03 2.662153739934e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 314950 IEndB= 314950 NGot= 939524096 MDV= 939323443 LenX= 939323443 LenY= 939225658 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= 939523260 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= 750000000 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= 2.05D-14 1.00D-09 XBig12= 4.76D+02 8.95D+00. AX will form 156 AO Fock derivatives at one time. 156 vectors produced by pass 1 Test12= 2.05D-14 1.00D-09 XBig12= 1.54D+02 2.52D+00. 156 vectors produced by pass 2 Test12= 2.05D-14 1.00D-09 XBig12= 5.12D-01 5.79D-02. 156 vectors produced by pass 3 Test12= 2.05D-14 1.00D-09 XBig12= 1.84D-04 1.07D-03. 93 vectors produced by pass 4 Test12= 2.05D-14 1.00D-09 XBig12= 2.71D-08 1.86D-05. 4 vectors produced by pass 5 Test12= 2.05D-14 1.00D-09 XBig12= 3.95D-12 1.58D-07. 3 vectors produced by pass 6 Test12= 2.05D-14 1.00D-09 XBig12= 2.83D-15 2.81D-09. InvSVY: IOpt=1 It= 1 EMax= 3.20D-14 Solved reduced A of dimension 724 with 159 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 260.61 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 268.664 -7.161 291.788 -12.099 -22.674 221.386 463.761 -21.943 499.611 -22.412 -59.910 442.633 (Enter /mnt/data/applications/G09/g09/l716.exe) PT10608.400S 2017-07-30T22:52:32.000+02:00 -18.80157 -18.80051 -18.75261 -10.02410 -9.97141 -9.96750 -9.95651 -9.93349 -9.92438 -9.92012 -9.91714 -9.91520 -9.91283 -9.91114 -9.91046 -9.90929 -9.90912 -9.90852 -9.90706 -9.90558 -9.90374 -9.89787 -9.89320 -9.89084 -9.89060 -9.88488 -0.99739 -0.98180 -0.92108 -0.80564 -0.78931 -0.77369 -0.73294 -0.71376 -0.69159 -0.67824 -0.67201 -0.66356 -0.64752 -0.62710 -0.62520 -0.62254 -0.58077 -0.57602 -0.55463 -0.54159 -0.52756 -0.50804 -0.49781 -0.48637 -0.47261 -0.45852 -0.44296 -0.43752 -0.43184 -0.42264 -0.41509 -0.41157 -0.40549 -0.39827 -0.39398 -0.39175 -0.38684 -0.38190 -0.37813 -0.37523 -0.36858 -0.35670 -0.35404 -0.35327 -0.34864 -0.34310 -0.34063 -0.33694 -0.33096 -0.32834 -0.32405 -0.32196 -0.32106 -0.31374 -0.31234 -0.30001 -0.29373 -0.28973 -0.28426 -0.28301 -0.25476 -0.24710 -0.23215 -0.22965 -0.22654 -0.22205 -0.19362 -0.19256 -0.05750 -0.04696 -0.04471 -0.03743 -0.02479 -0.00818 0.05329 0.05638 0.07390 0.08324 0.08727 0.08937 0.09270 0.09458 0.09623 0.10195 0.10859 0.11273 0.11697 0.12065 0.12248 0.12852 0.13278 0.13558 0.13739 0.14119 0.14466 0.14900 0.15062 0.15404 0.15468 0.15975 0.16626 0.17082 0.17590 0.18177 0.18556 0.19061 0.19358 0.19902 0.20374 0.20419 0.20757 0.21107 0.21364 0.22508 0.22864 0.23070 0.23462 0.23606 0.24216 0.24989 0.25572 0.25894 0.26124 0.26639 0.27171 0.27800 0.28181 0.28975 0.29300 0.29850 0.30305 0.30535 0.30812 0.31118 0.31782 0.32246 0.33333 0.33842 0.34600 0.34647 0.35061 0.35598 0.35766 0.36315 0.36697 0.36941 0.37283 0.37481 0.37878 0.38423 0.38834 0.39205 0.39538 0.39834 0.40273 0.41252 0.41481 0.41524 0.42129 0.42648 0.42863 0.43422 0.43761 0.44125 0.45063 0.45081 0.45907 0.46254 0.46847 0.47682 0.48964 0.49660 0.49674 0.50556 0.51060 0.51142 0.52258 0.52893 0.53774 0.54368 0.54621 0.55653 0.57358 0.58829 0.60599 0.61221 0.61579 0.62013 0.62802 0.63614 0.64998 0.65128 0.65830 0.66646 0.67855 0.68136 0.69976 0.71303 0.72266 0.74751 0.77106 0.77304 0.78766 0.81073 0.83444 0.85425 0.86763 0.87188 0.87735 0.89876 0.91023 0.91478 0.92967 0.93818 0.93892 0.95409 0.95843 0.97043 0.97752 0.98958 0.99768 1.00356 1.01382 1.03318 1.04529 1.05083 1.05276 1.06999 1.07396 1.08543 1.10116 1.10563 1.11698 1.12394 1.13201 1.14008 1.14257 1.15790 1.16809 1.18171 1.18272 1.20456 1.21632 1.22495 1.22899 1.25927 1.27583 1.29398 1.32208 1.32703 1.34426 1.36596 1.39366 1.44802 1.45128 1.49026 1.52150 1.72781 1.77704 1.81311 22.28059 22.31180 22.34879 22.44258 22.52159 22.52734 22.53488 22.54426 22.56779 22.60405 22.61031 22.63455 22.64406 22.64606 22.65449 22.65697 22.66284 22.67528 22.67954 22.70088 22.76924 22.77663 22.78138 41.52676 41.57408 41.57891 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 O C C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H -0.296046 -0.261424 -0.311947 0.317452 -0.267997 -0.375543 -0.746889 -0.736202 -0.273791 0.268664 0.358450 -0.796859 -0.804037 -0.494699 0.562327 -0.513367 -0.469552 0.338239 -0.191089 -0.397789 0.338761 -0.347618 -0.384086 -0.199327 -0.194739 -0.262793 0.262577 0.258502 0.210907 0.257859 0.211748 0.223672 0.221187 0.213686 0.201028 0.227200 0.220071 0.222050 0.234529 0.226745 0.223934 0.223585 0.255524 0.302711 0.236665 0.229867 0.260234 0.268229 0.256425 0.236365 0.228502 0.228098 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 O C C C C C C C C C C C C C C C C C C C C C C C -0.296046 -0.261424 -0.311947 0.317452 -0.005420 -0.117041 -0.066374 -0.077657 -0.072763 0.268664 0.358450 -0.127538 -0.118830 -0.015590 0.562327 -0.210656 -0.232887 0.338239 0.038778 -0.137554 0.338761 -0.079390 -0.127660 0.037038 0.033763 -0.034694 0.00000 8.22826373e-01 1.34804905e-01 9.23748612e-01 2.68663958e+02 -7.16092035e+00 2.91787548e+02 -1.20985058e+01 -2.26741453e+01 2.21386147e+02 -1.6565 -0.0008 -0.0007 -0.0003 5.4128 10.9330 17.1999 23.9742 24.4658 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 16.8610 23.7500 24.3149 33.5147 45.9708 47.6587 55.2160 67.0510 79.2743 109.3265 122.2107 137.7535 150.7029 167.9697 174.5922 183.1217 198.4786 220.4476 222.4646 233.0456 250.7847 268.7046 294.8614 304.9616 318.4380 325.4309 349.3672 366.0629 399.8913 411.2627 421.0173 437.1543 449.9784 475.8801 484.0897 507.6776 510.4241 521.0050 563.8680 587.5940 606.5362 612.7757 634.5222 678.9648 692.1170 699.4983 717.3824 720.2010 758.6762 762.3171 801.2200 814.9236 817.1627 835.6997 844.7574 860.4214 889.5144 897.9782 901.2041 919.1977 933.3647 948.4767 950.2476 957.4565 969.4033 975.9846 980.0468 985.4347 987.5240 988.9364 991.8696 1004.3904 1006.3648 1019.4314 1040.5460 1047.9737 1077.4463 1079.0222 1083.0838 1086.8942 1123.5542 1140.5387 1155.7045 1166.8127 1170.7136 1172.8458 1181.8781 1197.6741 1220.3809 1229.9348 1243.6238 1251.7081 1287.9944 1299.9520 1310.6321 1324.2948 1347.7699 1360.9565 1382.0603 1387.4632 1389.2463 1391.1349 1400.1409 1401.9087 1413.3702 1435.5236 1442.9011 1454.6943 1462.7548 1464.2939 1468.1365 1470.1336 1470.6401 1473.1483 1477.5432 1480.8555 1483.3650 1489.1894 1593.3678 1595.2433 1609.2773 1612.7954 1615.6208 1681.5432 2955.3516 2964.7582 2975.6876 2979.2544 3026.0251 3026.5831 3031.6256 3057.2647 3067.5401 3075.9908 3080.8810 3090.1598 3093.9402 3103.5658 3108.3150 3128.9570 3130.7579 3137.3991 3140.5955 3145.6220 3149.6498 3153.3310 3157.6642 3167.6790 3173.0722 3174.7681 4.6261 5.1523 4.3767 5.0121 4.3913 3.7608 3.7073 5.4542 4.2281 3.3376 3.7875 2.5743 1.0424 2.0641 1.5057 1.1711 3.3282 1.6367 3.9953 2.3518 5.3221 2.9548 3.5777 4.4082 3.6181 3.1621 3.6785 3.0805 2.5391 2.9264 2.5843 2.9710 2.9217 3.2662 3.3382 3.2734 3.2043 4.4688 7.6731 5.8261 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