Gaussian 09 GINC-KIMIK2034 CBGUSER 000187708 EM64L-G09RevD.01 11-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 276.2047999999998 0 1 AuxInfo=1/0/N:14,20,12,17,10,16,8,6,5,7,9,11,13,18,22,15,19,21,4,3,2,1/CRV:15.2,16.3,17.3,18.3,19.1,21.1/rA:54OO1NN1CCCCCCCCCCC3CCCC3CC3C2HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s6;s7;s8;s9;s10;s3s11;s12;s3;;s16;s1s16;s15;s17;s1s2s19;s4s19;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s14;s3;s15;s16;s16;s17;s17;s18;s18;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-26477.inp" -scrdir="/scratch/" chk=000187708.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000187708 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 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 3 3 3 4 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 14 14 14 15 15 16 16 16 16 17 17 17 18 18 19 19 20 20 20 18 21 21 13 15 44 22 6 7 23 24 8 25 26 9 27 28 10 29 30 11 31 32 12 33 34 13 35 36 14 37 38 39 40 41 42 43 19 45 17 18 46 47 20 48 49 50 51 21 22 52 53 54 1.4633 1.3721 1.2172 1.4832 1.3612 1.0193 1.1587 1.5347 1.5346 1.1073 1.1072 1.5347 1.1073 1.1072 1.5349 1.1075 1.1076 1.5345 1.1071 1.1071 1.5334 1.1078 1.1079 1.5353 1.107 1.107 1.5369 1.1087 1.1084 1.527 1.1076 1.1076 1.114 1.1154 1.0958 1.0959 1.096 1.3836 1.1101 1.5331 1.5249 1.1085 1.1101 1.5267 1.1081 1.1084 1.1036 1.1051 1.4656 1.4143 1.0964 1.0958 1.0962 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 18 13 13 15 6 6 6 7 7 23 5 5 5 8 8 25 5 5 5 9 9 27 6 6 6 10 10 29 7 7 7 11 11 31 8 8 8 12 12 33 9 9 9 13 13 35 10 10 10 14 14 37 3 3 3 11 11 39 12 12 12 41 41 42 3 3 19 17 17 17 18 18 46 16 16 16 20 20 48 1 1 1 16 16 50 15 15 21 17 17 17 52 52 53 1 1 2 1 3 3 3 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 20 20 20 21 21 21 21 15 44 44 7 23 24 23 24 24 8 25 26 25 26 26 9 27 28 27 28 28 10 29 30 29 30 30 11 31 32 31 32 32 12 33 34 33 34 34 13 35 36 35 36 36 14 37 38 37 38 38 11 39 40 39 40 40 41 42 43 42 43 43 19 45 45 18 46 47 46 47 47 20 48 49 48 49 49 16 50 51 50 51 51 21 22 22 52 53 54 53 54 54 2 19 19 117.5764 121.7828 116.7317 120.7569 111.3454 109.7852 109.794 109.971 109.9832 105.8135 111.4133 109.934 109.9435 109.8135 109.8195 105.7624 111.3369 109.8066 109.7966 110.0133 109.9919 105.7445 111.4025 109.9102 109.9032 109.8383 109.8349 105.7996 111.1693 109.6861 109.6616 110.1438 110.1257 105.9192 111.4842 109.9887 109.9926 109.7569 109.7607 105.6954 110.8187 110.0321 109.9745 110.1423 110.3168 105.4241 111.6965 109.8729 109.8768 109.6936 109.6958 105.8369 111.1337 110.1883 108.0536 110.4828 110.5833 106.2577 111.1867 111.6379 111.6346 107.3957 107.3921 107.3609 123.7633 117.8897 118.3258 111.1364 110.4954 110.3378 109.6604 109.511 105.5472 111.4748 109.9975 109.8706 109.6438 109.632 106.0773 109.0737 109.0566 100.6798 112.857 113.4262 110.9796 117.2956 122.9525 119.7518 111.5877 111.1905 111.6372 107.4256 107.326 107.4443 122.0864 111.5012 126.4092 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A98 A99 4 4 22 22 19 19 26 26 -1 -2 178.5862 estimate D2E/DX2|estimate D2E/DX2 180.8817 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 21 21 21 18 18 15 15 15 44 44 44 13 13 44 44 7 7 7 23 23 23 24 24 24 6 6 6 23 23 23 24 24 24 5 5 5 25 25 25 26 26 26 5 5 5 27 27 27 28 28 28 6 6 6 29 29 29 30 30 30 7 7 7 31 31 31 32 32 32 8 8 8 33 33 33 34 34 34 9 9 9 35 35 35 36 36 36 10 10 10 37 37 37 38 38 38 3 3 45 45 18 18 18 46 46 46 47 47 47 17 17 17 46 46 46 47 47 47 16 16 16 48 48 48 49 49 49 15 15 22 22 1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 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 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 15 15 15 15 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 19 19 19 19 18 18 18 21 21 13 13 13 13 13 13 15 15 15 15 6 6 6 6 6 6 6 6 6 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 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 19 19 19 19 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 20 20 20 20 20 20 20 20 20 21 21 21 21 16 50 51 2 19 11 39 40 11 39 40 19 45 19 45 8 25 26 8 25 26 8 25 26 9 27 28 9 27 28 9 27 28 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 13 35 36 13 35 36 13 35 36 14 37 38 14 37 38 14 37 38 3 39 40 3 39 40 3 39 40 41 42 43 41 42 43 41 42 43 21 22 21 22 20 48 49 20 48 49 20 48 49 1 50 51 1 50 51 1 50 51 52 53 54 52 53 54 52 53 54 1 2 1 2 -80.9405 42.7197 159.5029 -1.481 179.1277 -91.4339 31.3755 147.0705 78.852 -158.3386 -42.6435 174.9237 -6.7796 5.0236 -176.6798 -179.995 58.0318 -58.0078 57.9803 -63.9929 179.9675 -57.9487 -179.9219 64.0385 179.9977 57.9105 -57.9489 -58.0851 179.8277 63.9682 58.0611 -64.0262 -179.8856 179.9946 58.0137 -58.0337 -57.9626 -179.9434 64.0092 57.9356 -64.0452 179.9074 -179.9926 -57.9347 57.9891 -58.025 64.0329 179.9566 58.0672 -179.8749 -63.9511 179.9835 57.9966 -58.0221 -57.994 -179.9809 64.0004 57.9722 -64.0146 179.9666 -179.9377 -57.8805 57.824 58.2706 -179.6722 -63.9677 -58.1894 63.8678 179.5723 179.9848 -58.0458 58.0099 -57.8945 64.0749 -179.8694 57.8566 179.826 -64.1184 -178.4553 58.9052 -58.4504 59.5519 -63.0876 179.5568 -56.4168 -179.0564 63.588 179.9887 -60.0966 60.0807 57.9161 177.8309 -61.9919 -57.9323 61.9825 -177.8403 177.1615 -2.7133 -1.1282 178.997 -179.6742 58.4826 -57.9333 58.3478 -63.4954 -179.9113 -57.9937 -179.8369 63.7472 -169.4202 69.2033 -58.1041 -46.9579 -168.3344 64.3582 68.4182 -52.9583 179.7344 60.0419 179.9633 -60.058 -177.9106 -57.9892 61.9895 -61.8371 58.0843 178.063 179.2526 -0.1065 -0.8684 179.7725 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 293 324 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 54 54 54 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= 19306 NPrTT= 95824 LenC2= 12384 LenP2D= 37497. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 284 RedAO= T EigKep= 1.21D-03 NBF= 284 NBsUse= 284 1.00D-06 EigRej= -1.00D+00 NBFU= 284 Using GEDIIS/GDIIS optimizer. local minimum Step number 13 out of a maximum of 293 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00050 0.00217 0.00284 0.00300 0.00306 0.00307 0.00309 0.00312 0.00323 0.00335 0.00359 0.00399 0.00410 0.00754 0.01138 0.01259 0.01767 0.02134 0.02201 0.02264 0.02474 0.03399 0.03404 0.03408 0.03417 0.03434 0.03480 0.03482 0.03508 0.03564 0.03683 0.04058 0.04762 0.04767 0.04769 0.04772 0.04778 0.04792 0.04808 0.04824 0.04826 0.04865 0.05185 0.05331 0.05482 0.05512 0.05555 0.05566 0.05669 0.06054 0.06867 0.08149 0.08254 0.08312 0.08322 0.08389 0.08400 0.08423 0.08435 0.08442 0.08449 0.09416 0.09681 0.11740 0.12068 0.12145 0.12158 0.12196 0.12251 0.12253 0.12272 0.12280 0.12285 0.12293 0.12784 0.13820 0.15661 0.15988 0.16000 0.16001 0.16004 0.16012 0.16042 0.16078 0.20261 0.21345 0.21839 0.21898 0.21902 0.21906 0.21906 0.21910 0.21916 0.21954 0.22003 0.22052 0.22438 0.23004 0.23502 0.24998 0.25145 0.25798 0.26699 0.28724 0.28948 0.28983 0.28998 0.29000 0.29013 0.29076 0.29121 0.29591 0.29714 0.30011 0.31264 0.32035 0.32203 0.32630 0.32718 0.32734 0.32758 0.32772 0.32797 0.32807 0.32829 0.32837 0.32852 0.32853 0.32858 0.32868 0.32889 0.32890 0.32896 0.32901 0.32906 0.32917 0.32922 0.33144 0.33201 0.33369 0.33922 0.34086 0.34112 0.34134 0.34151 0.34154 0.34377 0.35938 0.38342 0.43644 0.44391 0.48021 0.51424 0.52709 0.89338 1.23383 RFO step: Lambda=-1.01859516D-08. 1 2 0.00080695 0.00000022 0.00000013 0.00000004 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 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 2.81986 2.63897 2.38539 2.78837 2.56520 1.93951 2.26795 2.92025 2.91986 2.09796 2.09806 2.92011 2.09788 2.09822 2.92041 2.09777 2.09711 2.92038 2.09824 2.09824 2.92021 2.09806 2.09769 2.92106 2.09817 2.09830 2.92198 2.09320 2.09607 2.91784 2.09642 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1.01311 -1.00920 -1.00744 -3.13713 1.12375 1.01280 -1.11688 -3.13918 -3.10577 -0.97886 1.04558 -0.97764 1.14927 -3.10947 1.04410 -3.11218 -1.08774 -3.13059 1.02171 -1.00041 -1.00086 -3.13175 1.12932 1.02043 -1.11046 -3.13257 -3.13463 -1.00987 1.02832 1.02397 -3.13446 -1.09627 -1.00634 1.11841 -3.12658 -3.14021 -1.00858 1.01108 -1.00767 1.12397 -3.13956 1.01159 -3.13996 -1.12030 -3.08337 1.08870 -0.96468 1.06522 -1.04590 -3.09927 -0.96310 -3.07423 1.15559 3.14012 -1.04496 1.04202 1.01216 3.11027 -1.08594 -1.01506 1.08304 -3.11316 3.13355 -0.00924 -0.00109 3.13931 3.13750 1.01104 -1.01995 1.02335 -1.10311 -3.13410 -1.03233 3.12440 1.09341 -3.06516 1.10213 -1.05517 -0.94483 -3.06072 1.06516 1.09977 -1.01612 3.10976 1.04788 -3.13843 -1.04102 -3.10863 -1.01175 1.08565 -1.07774 1.01913 3.11654 3.12452 -0.00673 -0.01584 3.13610 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000049 0.000005 0.003312 0.000807 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.919817e-08 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 1 1 2 3 3 3 4 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 14 14 14 15 15 16 16 16 16 17 17 17 18 18 19 19 20 20 20 18 21 21 13 15 44 22 6 7 23 24 8 25 26 9 27 28 10 29 30 11 31 32 12 33 34 13 35 36 14 37 38 39 40 41 42 43 19 45 17 18 46 47 20 48 49 50 51 21 22 52 53 54 1.4922 1.3965 1.2623 1.4755 1.3574 1.0263 1.2001 1.5453 1.5451 1.1102 1.1102 1.5453 1.1101 1.1103 1.5454 1.1101 1.1097 1.5454 1.1103 1.1103 1.5453 1.1102 1.11 1.5458 1.1103 1.1104 1.5462 1.1077 1.1092 1.5441 1.1094 1.1093 1.1054 1.1077 1.1056 1.1065 1.1065 1.3978 1.0965 1.5473 1.5345 1.1072 1.1065 1.5439 1.1093 1.1089 1.1053 1.1029 1.4738 1.4277 1.106 1.1053 1.1061 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 18 13 13 15 6 6 6 7 7 23 5 5 5 8 8 25 5 5 5 9 9 27 6 6 6 10 10 29 7 7 7 11 11 31 8 8 8 12 12 33 9 9 9 13 13 35 10 10 10 14 14 37 3 3 3 11 11 39 12 12 12 41 41 42 3 3 19 17 17 17 18 18 46 16 16 16 20 20 48 1 1 1 16 16 50 15 15 21 17 17 17 52 52 53 1 1 2 1 3 3 3 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 20 20 20 21 21 21 21 15 44 44 7 23 24 23 24 24 8 25 26 25 26 26 9 27 28 27 28 28 10 29 30 29 30 30 11 31 32 31 32 32 12 33 34 33 34 34 13 35 36 35 36 36 14 37 38 37 38 38 11 39 40 39 40 40 41 42 43 42 43 43 19 45 45 18 46 47 46 47 47 20 48 49 48 49 49 16 50 51 50 51 51 21 22 22 52 53 54 53 54 54 2 19 19 116.4297 124.5943 117.333 117.8788 113.0735 109.3039 109.2534 109.4402 109.2734 106.2691 113.4296 109.2937 109.215 109.2719 109.1807 106.1955 113.3606 109.1515 109.3351 109.2118 109.293 106.242 113.2636 109.2525 109.3552 109.2483 109.2569 106.2223 112.6658 109.2224 109.2844 109.4565 109.6417 106.3726 113.3747 109.3554 109.3051 109.1839 109.1813 106.189 112.2913 110.0734 109.3067 109.086 109.3057 106.613 112.9839 109.1603 109.1524 109.5352 109.5501 106.2337 112.9782 108.0379 108.722 110.1957 109.5876 107.1343 111.5528 110.9918 110.9857 107.7806 107.7836 107.5734 125.5585 117.2002 117.2402 111.624 109.7467 109.6407 109.1363 109.1591 107.437 112.3439 109.4833 109.441 109.4601 109.4522 106.4882 111.0446 108.8037 103.6701 111.0891 111.6566 110.3101 117.833 119.7073 122.4597 110.941 111.3387 110.9924 107.8651 107.6841 107.8628 123.7527 111.1606 125.0839 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A98 4 22 19 26 -1 176.1469 -DE/DX|=|0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 21 21 21 18 18 15 15 15 44 44 44 13 13 44 44 7 7 7 23 23 23 24 24 24 6 6 6 23 23 23 24 24 24 5 5 5 25 25 25 26 26 26 5 5 5 27 27 27 28 28 28 6 6 6 29 29 29 30 30 30 7 7 7 31 31 31 32 32 32 8 8 8 33 33 33 34 34 34 9 9 9 35 35 35 36 36 36 10 10 10 37 37 37 38 38 38 3 3 45 45 18 18 18 46 46 46 47 47 47 17 17 17 46 46 46 47 47 47 16 16 16 48 48 48 49 49 49 15 15 22 1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 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 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 15 15 15 15 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 19 19 19 18 18 18 21 21 13 13 13 13 13 13 15 15 15 15 6 6 6 6 6 6 6 6 6 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 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 19 19 19 19 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 20 20 20 20 20 20 20 20 20 21 21 21 16 50 51 2 19 11 39 40 11 39 40 19 45 19 45 8 25 26 8 25 26 8 25 26 9 27 28 9 27 28 9 27 28 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 13 35 36 13 35 36 13 35 36 14 37 38 14 37 38 14 37 38 3 39 40 3 39 40 3 39 40 41 42 43 41 42 43 41 42 43 21 22 21 22 20 48 49 20 48 49 20 48 49 1 50 51 1 50 51 1 50 51 52 53 54 52 53 54 52 53 54 1 2 1 -87.4614 35.1053 152.5038 -1.6466 178.939 -104.4018 17.7692 133.7147 70.4174 -167.4116 -51.4661 176.2263 -4.1688 1.433 -178.962 -178.5474 59.2565 -56.5261 59.2763 -62.9198 -178.7024 -56.6215 -178.8175 65.3998 -179.7778 58.2542 -57.5716 -57.6778 -179.6459 64.5283 58.3075 -63.6605 -179.4864 -179.9317 58.0461 -57.8237 -57.7235 -179.7457 64.3844 58.0279 -63.9943 -179.8641 -177.9508 -56.0877 59.9058 -56.0165 65.8466 -178.1599 59.8196 -178.3173 -62.3238 -179.3706 58.5392 -57.3204 -57.346 -179.4362 64.7042 58.4666 -63.6236 -179.4831 -179.6009 -57.8613 58.9179 58.6685 -179.5919 -62.8127 -57.6593 64.0803 -179.1405 -179.919 -57.7854 57.9341 -57.7333 64.4003 -179.8802 57.9619 -179.9046 -64.1851 -176.6855 62.3611 -55.29 61.0133 -59.9401 -177.5912 -55.2037 -176.157 66.1918 179.9296 -59.8571 59.7165 58.0065 178.2198 -62.2066 -58.1467 62.0666 -178.3597 179.5458 -0.5322 -0.059 179.863 179.7547 57.9188 -58.4491 58.6257 -63.2102 -179.5781 -59.1595 179.0046 62.6366 -175.6256 63.1402 -60.4605 -54.1424 -175.3765 61.0228 63.0088 -58.2253 178.174 60.0105 -179.8473 -59.6734 -178.1403 -57.9981 62.1758 -61.7792 58.363 178.5369 179.0209 -0.384 -0.8987 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 276.2047999999998 AuxInfo=1/0/N:14,20,12,17,10,16,8,6,5,7,9,11,13,18,22,15,19,21,4,3,2,1/CRV:15.2,16.3,17.3,18.3,19.1,21.1/rA:54OO1NN1CCCCCCCCCCC3CCCC3CC3C2HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s6;s7;s8;s9;s10;s3s11;s12;s3;;s16;s1s16;s15;s17;s1s2s19;s4s19;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s14;s3;s15;s16;s16;s17;s17;s18;s18;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6720490 0.0441274 0.0428486 -9.97618 -9.96014 -9.94187 -9.93242 -9.92997 -9.91192 -9.90412 -9.89595 -9.89089 -9.88938 -9.88748 -9.88613 -9.88577 -9.88536 -9.88396 -9.87482 -9.87476 -1.01471 -0.93210 -0.89385 -0.83818 -0.75672 -0.74155 -0.72844 -0.71974 -0.70325 -0.67565 -0.66086 -0.63541 -0.60949 -0.58989 -0.58314 -0.55477 -0.53323 -0.52633 -0.52229 -0.51896 -0.51361 -0.50586 -0.47329 -0.44650 -0.44091 -0.42639 -0.41384 -0.41135 -0.40846 -0.40370 -0.40209 -0.38675 -0.38214 -0.37914 -0.37571 -0.37101 -0.36604 -0.35798 -0.35046 -0.34456 -0.33810 -0.33047 -0.32345 -0.32321 -0.31342 -0.31074 -0.30400 -0.30351 -0.29904 -0.29709 -0.29473 -0.29205 -0.28967 -0.28799 -0.28647 -0.28130 -0.27974 -0.27603 -0.27441 -0.25422 -0.24023 -0.22139 -0.19831 -0.07131 -0.00544 0.00193 0.04627 0.06331 0.06734 0.07257 0.07570 0.08544 0.08992 0.09312 0.09443 0.10292 0.10648 0.11414 0.11794 0.12345 0.12444 0.13086 0.13669 0.14104 0.14447 0.14790 0.14879 0.15152 0.16080 0.16310 0.16410 0.16548 0.16891 0.17121 0.17543 0.17896 0.18186 0.18469 0.18707 0.18803 0.18850 0.19376 0.19625 0.20063 0.20477 0.20649 0.21602 0.22075 0.22555 0.22667 0.23020 0.23657 0.23858 0.24405 0.25158 0.25294 0.26387 0.26515 0.26778 0.26947 0.27815 0.27993 0.28590 0.29135 0.29547 0.29791 0.30077 0.30392 0.30786 0.31239 0.31573 0.32311 0.32742 0.32964 0.33276 0.33867 0.34307 0.35131 0.35498 0.36313 0.37040 0.37255 0.37799 0.38261 0.38895 0.39572 0.40281 0.42104 0.42298 0.42510 0.42800 0.43169 0.44355 0.44841 0.45498 0.46829 0.47007 0.48787 0.49113 0.49505 0.50373 0.50751 0.50856 0.51606 0.52416 0.53869 0.53964 0.54554 0.54861 0.56758 0.57704 0.59444 0.61550 0.63409 0.65516 0.67124 0.70527 0.74352 0.75525 0.78004 0.78815 0.80166 0.82171 0.83488 0.84636 0.85576 0.87689 0.88948 0.89591 0.90746 0.91981 0.92135 0.93970 0.94636 0.95521 0.96297 0.97298 0.97748 0.98276 0.98516 0.99708 1.00779 1.01252 1.01558 1.02164 1.02942 1.03902 1.06511 1.07040 1.09171 1.09221 1.09490 1.11005 1.11853 1.12349 1.12683 1.13543 1.14962 1.16356 1.16977 1.17184 1.17430 1.17981 1.18720 1.20020 1.20496 1.22712 1.23165 1.23628 1.28943 1.30545 1.31848 1.37879 1.39828 1.41359 1.44396 1.46686 1.51441 1.69106 1.79173 22.32768 22.47437 22.49546 22.52396 22.55743 22.56964 22.58108 22.58903 22.61705 22.64340 22.64580 22.66060 22.66438 22.67496 22.67651 22.68719 22.69128 22.71036 31.46269 31.52144 41.54105 41.57948 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 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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 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 46 H 1S 2S 47 H 1S 2S 48 H 1S 2S 49 H 1S 2S 50 H 1S 2S 51 H 1S 2S 52 H 1S 2S 53 H 1S 2S 54 H 1S 2S 1 4.5249 2.8514 -0.2451 5.3540 -137.3631 -147.9195 -139.0633 -8.7862 15.2298 10.8712 4.0855 -6.4709 2.3854 -8.7862 15.2298 10.8712 -190.2392 98.0949 -78.9734 11.7249 48.3868 -84.3197 2.3322 43.0841 -55.9260 -53.6497 -30675.5067 -1018.6278 -1526.8059 -378.5916 754.9723 -556.4343 275.2373 330.9532 253.9881 -5535.6580 -5563.3318 -499.1888 225.8639 208.8925 -233.9635 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 276.2047999999998 AuxInfo=1/0/N:14,20,12,17,10,16,8,6,5,7,9,11,13,18,22,15,19,21,4,3,2,1/CRV:15.2,16.3,17.3,18.3,19.1,21.1/rA:54OO1NN1CCCCCCCCCCC3CCCC3CC3C2HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s6;s7;s8;s9;s10;s3s11;s12;s3;;s16;s1s16;s15;s17;s1s2s19;s4s19;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s14;s3;s15;s16;s16;s17;s17;s18;s18;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.8053762 0.0409788 0.0401600 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= 253 253 253 253 253 MxSgAt= 54 MxSgA2= 54. 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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= 19306 NPrTT= 95824 LenC2= 12139 LenP2D= 36852. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 284 RedAO= T EigKep= 1.23D-03 NBF= 284 NBsUse= 284 1.00D-06 EigRej= -1.00D+00 NBFU= 284 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= 250 250 250 250 250 MxSgAt= 54 MxSgA2= 54. 1 Closed 1 0 1 -963.190371451097 -963.385161115108 -0.194789664011 -963.542247980295 -0.157086865187 -962.447413616592 1.094834363704 -963.652262161193 -1.204848544601 -963.745561753405 -0.093299592213 -963.756319324700 -0.010757571295 -963.756844569174 -0.000525244473 -963.756923349790 -0.000078780616 -963.756939034055 -0.000015684265 -963.756766203807 0.000172830248 -963.756765606077 0.000000597730 -963.756766586807 -0.000000980730 -963.756766631012 -0.000000044205 -963.756766657363 -0.000000026351 -963.756766657935 -0.000000000572 -963.756766658067 -0.000000000132 -963.756766658094 -0.000000000027 -963.756766658 18 9.594870998936e+02 -5.423932178449e+03 1.909911360987e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=830769139. IVT= 264034 IEndB= 264034 NGot= 939524096 MDV= 120329378 LenX= 120329378 LenY= 120248281 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. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 40470 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.78022933e+00 1.12183570e+00 -9.64259408e-02 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 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.001162931 -0.017954034 0.014266722 0.013080232 0.051155551 -0.044204845 0.007833871 0.016802285 -0.007945127 -0.015226755 -0.066915879 0.058664010 -0.000687403 -0.005649133 -0.002812665 0.000860359 0.005667964 0.002653864 0.000678744 0.005024533 0.002246766 -0.000600919 -0.005696154 -0.002829313 -0.000435247 -0.004038634 -0.001702242 0.001991980 0.005342720 0.002166997 0.000576481 0.002560821 0.000855759 0.000978132 -0.000478292 -0.000537335 -0.004348909 -0.002870159 0.005683887 0.006010322 0.001914356 -0.000818350 0.005237512 0.001482399 0.006558543 0.000096588 0.003379466 -0.000785688 -0.000850444 -0.001125589 -0.002469200 -0.001547335 -0.005788876 0.003052732 -0.006035580 0.002302822 -0.008278127 -0.004772349 0.002478134 -0.001666759 -0.002525016 -0.032795289 0.030247338 0.017012917 0.059531467 -0.048980635 -0.000605732 0.000825196 -0.001658276 0.000406692 -0.000935733 0.001692035 -0.000560507 0.000958484 -0.001572550 0.000451492 -0.000844596 0.001747507 0.000347814 -0.000538695 0.001711605 -0.000540354 0.001071894 -0.001202672 0.000516224 -0.000890410 0.001757334 -0.000537274 0.000948772 -0.001717763 0.000424472 -0.000800420 0.001358486 -0.000492408 0.000622544 -0.001406642 -0.000599132 0.000944498 -0.001878062 0.000547770 -0.001079147 0.001874277 -0.001292548 0.002118264 0.000390310 -0.000158449 0.000679493 0.002053712 -0.001158743 0.000543962 -0.000786415 -0.000550306 -0.000556644 0.001299872 -0.002151762 -0.005919496 0.000966020 -0.000136251 -0.001563419 -0.004947630 0.006433558 0.002841284 -0.000422196 0.000429357 -0.005925580 0.003416839 -0.002516261 -0.000755920 -0.006301766 -0.004036880 -0.003301719 0.001534748 -0.001172914 -0.006322786 0.006852083 -0.001118386 -0.003244300 -0.001329997 -0.000874255 -0.002127236 -0.002411767 0.000167634 -0.000846097 0.000661272 0.000605412 0.000302085 -0.000347745 -0.002087149 0.001358925 -0.001976313 -0.004990409 0.003846265 -0.004812397 0.003779848 0.005078442 -0.000564647 -0.005657252 0.000876780 -0.003495873 -0.001363411 -0.001695170 0.006150282 0.066915879 0.011985152 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -963.770787028342 -963.770847429976 -0.000060401635 -963.770774393735 0.000073036241 -963.770769476527 0.000004917208 -963.770774991371 -0.000005514844 -963.770775068410 -0.000000077039 -963.770775139575 -0.000000071165 -963.770775146377 -0.000000006802 -963.770775147022 -0.000000000645 -963.770775147049 -0.000000000027 -963.770775147084 -0.000000000035 -963.770775147 11 9.586513701939e+02 -5.370127511266e+03 1.883456938988e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=830769139. IVT= 264034 IEndB= 264034 NGot= 939524096 MDV= 120329378 LenX= 120329378 LenY= 120248281 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. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 40470 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.794032 -18.745959 -14.060886 -14.003105 -10.022964 -9.978942 -9.962389 -9.944123 -9.941283 -9.937318 -9.915810 -9.908391 -9.899789 -9.894867 -9.893498 -9.891367 -9.889905 -9.889136 -9.889118 -9.887377 -9.880517 -9.880206 -0.994103 -0.917082 -0.898180 -0.824574 -0.755375 -0.738082 -0.725170 -0.717608 -0.701245 -0.674471 -0.658243 -0.636557 -0.608558 -0.592664 -0.581542 -0.557421 -0.532725 -0.528316 -0.520742 -0.517895 -0.511962 -0.506747 -0.472607 -0.447429 -0.441985 -0.426666 -0.414347 -0.410680 -0.404969 -0.402386 -0.399974 -0.385234 -0.381346 -0.380281 -0.372644 -0.369119 -0.364809 -0.357603 -0.353147 -0.343970 -0.336387 -0.328585 -0.326086 -0.322695 -0.313689 -0.308807 -0.306133 -0.302495 -0.295815 -0.293147 -0.292926 -0.291713 -0.291522 -0.291136 -0.283923 -0.280939 -0.280473 -0.277948 -0.274354 -0.262916 -0.241352 -0.221940 -0.200219 -0.076150 -0.019783 -0.011726 0.043835 0.056236 0.063983 0.070767 0.074146 0.083757 0.088229 0.090347 0.094136 0.100183 0.102472 0.105251 0.121162 0.122805 0.124493 0.130016 0.134777 0.140323 0.142454 0.144279 0.146368 0.147359 0.153824 0.159072 0.161435 0.161754 0.163344 0.168065 0.170914 0.173515 0.177490 0.179034 0.182867 0.184890 0.186307 0.187172 0.191973 0.196116 0.199800 0.202030 0.207124 0.210964 0.217804 0.222184 0.225678 0.231587 0.233350 0.239096 0.242219 0.247183 0.255187 0.255940 0.261107 0.267886 0.276337 0.277668 0.279623 0.287682 0.291661 0.292826 0.296506 0.303369 0.304689 0.308332 0.310359 0.317731 0.326939 0.329175 0.331481 0.335293 0.339604 0.347399 0.349478 0.358629 0.368101 0.369048 0.374182 0.376719 0.382131 0.387457 0.393672 0.412786 0.413620 0.415920 0.420305 0.427255 0.434804 0.437665 0.449994 0.454531 0.457259 0.473809 0.481324 0.483753 0.493314 0.499457 0.502801 0.505121 0.514751 0.524150 0.535953 0.539193 0.540322 0.545203 0.574561 0.588131 0.615407 0.619654 0.647451 0.656094 0.694484 0.738016 0.749452 0.760894 0.791368 0.800545 0.819009 0.828180 0.846042 0.850408 0.867804 0.868855 0.887666 0.891837 0.907773 0.919105 0.927452 0.941899 0.950447 0.960749 0.966639 0.972095 0.983059 0.984711 0.986430 1.008045 1.011517 1.013185 1.017395 1.028715 1.030091 1.057494 1.072239 1.083048 1.084595 1.088064 1.098169 1.110946 1.114050 1.121360 1.128446 1.136177 1.145069 1.157941 1.164025 1.165289 1.168412 1.171290 1.185751 1.200343 1.209195 1.220487 1.221523 1.280910 1.293892 1.307746 1.371815 1.382329 1.402894 1.446910 1.482303 1.547533 1.693408 1.775228 22.313102 22.468922 22.489864 22.518631 22.550030 22.562508 22.577733 22.586673 22.613718 22.637010 22.638582 22.640728 22.654648 22.664240 22.668875 22.680568 22.686874 22.694603 31.460875 31.502409 41.529491 41.568383 29.115590 29.117427 22.045965 22.048252 15.956845 15.955554 15.958649 15.958826 15.947958 15.953933 15.957541 15.958157 15.958075 15.958098 15.959111 15.958124 15.957472 15.958054 15.959049 15.958264 15.957741 15.957719 2.471878 2.784441 1.904790 2.202944 1.514514 1.455573 1.393214 1.410702 1.427494 1.459705 1.513550 1.494560 1.537970 1.408155 1.594399 1.431892 1.287149 1.580490 1.327930 1.254814 1.213976 1.460116 1.535797 1.151822 1.099445 0.877145 1.248795 1.079133 1.364192 1.229134 1.267836 1.611323 1.089296 1.097355 1.144403 1.497658 1.252224 1.149275 1.046123 1.188542 1.307410 1.241179 1.155222 1.379390 1.376733 1.205495 1.077374 1.424635 1.598565 1.384018 1.429835 1.261022 1.676567 1.091592 1.597772 1.170993 1.046289 1.311371 1.014005 1.530755 2.292708 2.412840 1.723754 1.840028 2.104781 1.878443 1.414980 1.877256 1.101308 1.108943 1.102655 1.090640 1.025983 1.076676 1.245630 1.136241 1.740079 1.238380 1.158026 1.165265 1.175383 1.205117 1.402370 1.197415 0.942835 1.397073 1.192122 1.395198 1.457163 1.399463 1.175102 1.087703 1.347160 1.231643 1.466231 1.168666 0.905572 0.869578 1.085847 1.276169 1.080697 1.378277 1.165848 1.292941 1.237518 1.325883 1.687692 1.475425 1.369461 1.479598 1.262057 1.428019 1.318912 1.651094 1.536061 1.410624 1.659794 1.596706 1.486583 1.459979 1.296211 1.246325 1.554174 1.209031 1.624581 1.548419 1.399695 1.120857 1.318974 1.248991 1.298846 1.919748 1.683894 1.545920 1.498602 1.863944 1.517420 1.679359 1.551488 1.801808 1.503003 1.826736 1.517391 1.711799 1.646004 1.518353 2.204091 2.457668 1.542781 2.141467 2.211978 1.816995 1.846505 2.073449 2.210829 1.860114 2.594559 2.361858 2.267961 2.148433 2.660028 1.822939 2.605448 1.575161 2.325746 1.914715 2.477318 2.036619 2.076674 1.293351 1.949041 2.088798 1.968890 1.982667 1.967919 1.967138 2.025838 2.536797 2.474311 2.415808 2.583410 2.204649 2.781162 2.860786 2.888826 3.113544 2.920251 4.008905 3.197934 2.713423 2.784712 2.910199 2.968128 3.101142 2.893044 2.500619 3.066812 3.111940 3.069223 2.959265 3.017951 2.990304 3.029781 2.622093 2.946510 2.856975 2.473386 2.762608 2.551088 2.578062 2.575403 2.683214 3.007802 2.605818 2.784326 2.562892 2.600489 2.577509 2.713253 2.604702 2.567948 2.552340 2.664455 2.579774 2.577819 2.670336 2.912925 2.737530 2.981666 2.771329 2.687801 2.873885 2.967501 3.702317 2.923059 3.056822 3.328265 2.847888 5.025624 5.293397 57.410328 57.415962 57.412573 57.413906 57.406128 57.407725 57.404735 57.409681 57.404103 57.397000 57.393348 57.405000 57.383388 57.373101 57.377250 57.376015 57.371207 57.390284 80.071795 80.058758 105.848568 105.840356 9.586513701939D+02 PT5472.900S 2017-10-11T21:05:25.000+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 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 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 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S|49 H 1S|2S|50 H 1S|2S|51 H 1S|2S|52 H 1S|2S|53 H 1S|2S|54 H 1S|2S 1.13232 0.85933 0.94609 0.88798 1.04772 1.21340 1.18559 0.21347 0.38850 0.38070 1.13242 0.85927 0.96771 0.83761 1.24350 1.07921 1.09800 0.43199 0.30020 0.30600 1.15911 0.83124 0.82477 0.69530 1.00496 1.06202 1.04911 0.17007 0.27665 0.22001 1.16032 0.82971 0.94228 0.74056 0.82572 0.98169 0.94462 0.20811 0.18665 0.19936 1.17429 0.81420 0.72392 0.61268 0.86923 0.88705 0.90562 0.06171 0.15644 0.18883 1.17429 0.81420 0.72389 0.61254 0.87061 0.88694 0.90408 0.06214 0.15583 0.18775 1.17429 0.81420 0.72370 0.61601 0.86947 0.88757 0.90466 0.06253 0.15364 0.18831 1.17429 0.81420 0.72428 0.61096 0.87014 0.88680 0.90473 0.06014 0.15481 0.18168 1.17428 0.81422 0.72294 0.61684 0.86644 0.88943 0.90884 0.05315 0.14997 0.18234 1.17430 0.81422 0.72529 0.60549 0.86933 0.88637 0.90412 0.05128 0.15053 0.17918 1.17429 0.81419 0.72595 0.60813 0.86654 0.89034 0.90664 0.05230 0.14142 0.18412 1.17429 0.81427 0.72484 0.59934 0.86518 0.88943 0.90563 0.06418 0.15203 0.17060 1.17435 0.81422 0.73169 0.65809 0.79236 0.88434 0.94522 0.04925 0.14576 0.23217 1.17423 0.81433 0.72642 0.67295 0.89982 0.90860 0.91052 0.18574 0.20564 0.21120 1.17445 0.81404 0.76873 0.49561 0.86100 0.87556 0.83040 0.06080 0.17430 0.12799 1.17427 0.81425 0.72724 0.60096 0.87804 0.89429 0.90211 0.08319 0.12912 0.14679 1.17427 0.81430 0.72370 0.60659 0.87147 0.89454 0.89776 0.09192 0.12799 0.15619 1.17443 0.81410 0.75092 0.61896 0.79676 0.95036 0.83876 0.07102 0.16190 0.13326 1.17408 0.81411 0.73449 0.40525 0.91228 0.89479 0.89584 0.00665 0.04706 0.05942 1.17423 0.81435 0.72652 0.67468 0.90709 0.89365 0.91842 0.19678 0.17621 0.22046 1.17449 0.81387 0.80352 0.17738 0.83195 0.80802 0.86344 0.08371 0.12205 0.11817 1.17452 0.81352 0.78038 0.29856 0.80860 0.89527 0.86893 0.23546 0.17350 0.19155 0.51519 0.28477 0.51527 0.28527 0.51513 0.28567 0.51518 0.28609 0.51477 0.28295 0.51471 0.28109 0.51518 0.28976 0.51514 0.28953 0.51455 0.28493 0.51444 0.28270 0.51496 0.29242 0.51498 0.29260 0.51259 0.26343 0.51288 0.27808 0.51504 0.28817 0.51506 0.28831 0.51019 0.26362 0.51075 0.25795 0.51565 0.26559 0.51511 0.27153 0.51510 0.27144 0.49268 0.16925 0.50111 0.21519 0.51055 0.27936 0.51013 0.25789 0.51446 0.28862 0.51396 0.28556 0.51164 0.26395 0.51490 0.26434 0.51446 0.26851 0.51538 0.26528 0.51453 0.26980 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 O O N N C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.255109 -0.255896 -0.293239 -0.019026 -0.393981 -0.392263 -0.394380 -0.382026 -0.378450 -0.360105 -0.363928 -0.359796 -0.427447 -0.709443 -0.182901 -0.350271 -0.358717 -0.310466 0.056020 -0.702366 0.203403 -0.240277 0.200043 0.199458 0.199195 0.198733 0.202274 0.204199 0.195065 0.195336 0.200519 0.202857 0.192616 0.192418 0.223980 0.209046 0.196792 0.196635 0.226190 0.231299 0.218765 0.213361 0.213458 0.338070 0.283697 0.210092 0.231977 0.196919 0.200476 0.224406 0.220758 0.217032 0.219335 0.215666 0.00000 -9.97894 -9.96239 -9.94412 -9.94128 -9.93732 -9.91581 -9.90839 -9.89979 -9.89487 -9.89350 -9.89137 -9.88990 -9.88914 -9.88912 -9.88738 -9.88052 -9.88021 -0.99410 -0.91708 -0.89818 -0.82457 -0.75538 -0.73808 -0.72517 -0.71761 -0.70125 -0.67447 -0.65824 -0.63656 -0.60856 -0.59266 -0.58154 -0.55742 -0.53272 -0.52832 -0.52074 -0.51789 -0.51196 -0.50675 -0.47261 -0.44743 -0.44198 -0.42667 -0.41435 -0.41068 -0.40497 -0.40239 -0.39997 -0.38523 -0.38135 -0.38028 -0.37264 -0.36912 -0.36481 -0.35760 -0.35315 -0.34397 -0.33639 -0.32858 -0.32609 -0.32269 -0.31369 -0.30881 -0.30613 -0.30250 -0.29582 -0.29315 -0.29293 -0.29171 -0.29152 -0.29114 -0.28392 -0.28094 -0.28047 -0.27795 -0.27435 -0.26292 -0.24135 -0.22194 -0.20022 -0.07615 -0.01978 -0.01173 0.04383 0.05624 0.06398 0.07077 0.07415 0.08376 0.08823 0.09035 0.09414 0.10018 0.10247 0.10525 0.12116 0.12281 0.12449 0.13002 0.13478 0.14032 0.14245 0.14428 0.14637 0.14736 0.15382 0.15907 0.16143 0.16175 0.16334 0.16806 0.17091 0.17352 0.17749 0.17903 0.18287 0.18489 0.18631 0.18717 0.19197 0.19612 0.19980 0.20203 0.20712 0.21096 0.21780 0.22218 0.22568 0.23159 0.23335 0.23910 0.24222 0.24718 0.25519 0.25594 0.26111 0.26789 0.27634 0.27767 0.27962 0.28768 0.29166 0.29283 0.29651 0.30337 0.30469 0.30833 0.31036 0.31773 0.32694 0.32917 0.33148 0.33529 0.33960 0.34740 0.34948 0.35863 0.36810 0.36905 0.37418 0.37672 0.38213 0.38746 0.39367 0.41279 0.41362 0.41592 0.42031 0.42725 0.43480 0.43767 0.44999 0.45453 0.45726 0.47381 0.48132 0.48375 0.49331 0.49946 0.50280 0.50512 0.51475 0.52415 0.53595 0.53919 0.54032 0.54520 0.57456 0.58813 0.61541 0.61965 0.64745 0.65609 0.69448 0.73802 0.74945 0.76089 0.79137 0.80054 0.81901 0.82818 0.84604 0.85041 0.86780 0.86886 0.88767 0.89184 0.90777 0.91910 0.92745 0.94190 0.95045 0.96075 0.96664 0.97209 0.98306 0.98471 0.98643 1.00804 1.01152 1.01318 1.01739 1.02871 1.03009 1.05749 1.07224 1.08305 1.08459 1.08806 1.09817 1.11095 1.11405 1.12136 1.12845 1.13618 1.14507 1.15794 1.16403 1.16529 1.16841 1.17129 1.18575 1.20034 1.20919 1.22049 1.22152 1.28091 1.29389 1.30775 1.37181 1.38233 1.40289 1.44691 1.48230 1.54753 1.69341 1.77523 22.31310 22.46892 22.48986 22.51863 22.55003 22.56251 22.57773 22.58667 22.61372 22.63701 22.63858 22.64073 22.65465 22.66424 22.66888 22.68057 22.68687 22.69460 31.46088 31.50241 41.52949 41.56838 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 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5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 46 H 1S 2S 47 H 1S 2S 48 H 1S 2S 49 H 1S 2S 50 H 1S 2S 51 H 1S 2S 52 H 1S 2S 53 H 1S 2S 54 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 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 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 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S|49 H 1S|2S|50 H 1S|2S|51 H 1S|2S|52 H 1S|2S|53 H 1S|2S|54 H 1S|2S 1.13240 0.85927 0.95027 0.90404 1.02243 1.19635 1.19594 0.21575 0.38388 0.40396 1.13251 0.85919 0.97184 0.85833 1.24888 1.05622 1.07596 0.44893 0.30668 0.32647 1.15912 0.83122 0.82570 0.69289 0.99414 1.05690 1.06465 0.14304 0.27053 0.25251 1.16042 0.82966 0.94887 0.76588 0.80699 0.96240 0.93990 0.22985 0.19728 0.21212 1.17431 0.81421 0.72348 0.61999 0.86027 0.88476 0.90687 0.05558 0.15504 0.19117 1.17431 0.81421 0.72354 0.61933 0.86108 0.88472 0.90572 0.05504 0.15381 0.18925 1.17431 0.81421 0.72338 0.62248 0.85997 0.88465 0.90772 0.05540 0.14926 0.19323 1.17431 0.81422 0.72383 0.61833 0.86087 0.88486 0.90559 0.05369 0.15441 0.18363 1.17430 0.81423 0.72283 0.62259 0.85787 0.88602 0.91064 0.04879 0.14848 0.18414 1.17432 0.81424 0.72486 0.61207 0.86045 0.88424 0.90471 0.04474 0.15077 0.18238 1.17431 0.81421 0.72553 0.61471 0.85660 0.88640 0.91359 0.04695 0.13841 0.19263 1.17431 0.81428 0.72446 0.60726 0.85525 0.88686 0.90669 0.05810 0.15226 0.17732 1.17433 0.81423 0.73283 0.64972 0.79860 0.87767 0.95354 0.04160 0.13011 0.23361 1.17426 0.81436 0.72495 0.68437 0.89015 0.90151 0.90712 0.18010 0.20316 0.21574 1.17446 0.81406 0.77101 0.47702 0.85714 0.88628 0.82321 0.05089 0.17589 0.15141 1.17429 0.81426 0.72796 0.60214 0.86981 0.90172 0.89427 0.07891 0.14710 0.14132 1.17430 0.81431 0.72355 0.61259 0.86337 0.89779 0.89008 0.08381 0.13838 0.14971 1.17444 0.81412 0.74861 0.62690 0.77234 0.95244 0.84992 0.05156 0.17231 0.13436 1.17412 0.81415 0.73428 0.41824 0.90505 0.88394 0.89390 -0.00809 0.02819 0.07159 1.17426 0.81437 0.72513 0.68546 0.89591 0.89514 0.90879 0.18800 0.19100 0.21118 1.17459 0.81390 0.80209 0.22324 0.82620 0.79624 0.83438 0.08623 0.11372 0.12344 1.17459 0.81359 0.78339 0.34472 0.78595 0.88139 0.85897 0.24427 0.16575 0.18017 0.51371 0.29032 0.51373 0.29223 0.51371 0.29167 0.51363 0.29366 0.51347 0.29011 0.51361 0.28547 0.51361 0.29674 0.51361 0.29577 0.51326 0.29122 0.51331 0.28701 0.51350 0.29787 0.51347 0.29851 0.51240 0.26707 0.51240 0.28480 0.51413 0.29092 0.51417 0.29091 0.51358 0.26365 0.51312 0.25512 0.51136 0.27276 0.51090 0.27917 0.51091 0.27912 0.48970 0.17235 0.50716 0.20424 0.51144 0.28043 0.51177 0.26368 0.51388 0.29278 0.51341 0.28605 0.50987 0.26449 0.51540 0.26405 0.51066 0.27526 0.51129 0.27207 0.51061 0.27712 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 O O N N C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.264276 -0.285021 -0.290692 -0.053378 -0.385695 -0.381016 -0.384602 -0.373734 -0.369895 -0.352777 -0.363340 -0.356777 -0.406244 -0.695739 -0.181354 -0.351769 -0.347892 -0.297004 0.084624 -0.689228 0.205977 -0.232799 0.195969 0.194040 0.194622 0.192706 0.196424 0.200923 0.189651 0.190623 0.195516 0.199684 0.188638 0.188019 0.220528 0.202806 0.194950 0.194920 0.222773 0.231761 0.215882 0.209928 0.209975 0.337955 0.288596 0.208126 0.224547 0.193338 0.200540 0.225641 0.220552 0.214083 0.216644 0.212272 0.00000 1.70700409e+00 1.15041637e+00 -1.98635307e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 4.3388 2.9241 -0.5049 5.2564 -132.4812 -148.8914 -141.1490 -7.2564 13.2397 10.7606 8.3594 -8.0509 -0.3085 -7.2564 13.2397 10.7606 -218.6949 95.3651 -73.7851 9.7464 37.0397 -77.2788 3.5586 41.9753 -51.5364 -51.3274 -32616.6945 -1006.5237 -1208.2444 -254.3516 672.5256 -513.8858 249.6615 267.3970 231.8305 -5952.3877 -5897.0848 -435.0089 185.6592 181.8106 -207.5989 0 -963.7707751 3.818E-9 8.949E-6 6.2149933,-5.9856186,-0.2293747,-5.3949735,9.8434153,8.0002208 C01 [X(C18H32N2O2)] 1.7070041 1.1504164 -0.1986353 @ 0.000019663 0.000016201 -0.000000618 -0.000004417 -0.000013538 0.000015631 -0.000014584 -0.000009894 -0.000003215 0.000001945 0.000028814 -0.000040906 -0.000000900 -0.000003345 0.000001689 0.000000839 0.000002953 -0.000001267 -0.000000944 -0.000001065 0.000000204 -0.000002092 -0.000004680 0.000001593 -0.000004341 -0.000010401 0.000003089 0.000002700 0.000009162 -0.000001760 0.000012462 0.000005116 0.000000198 -0.000000658 -0.000007999 -0.000001874 -0.000001243 -0.000002869 0.000000101 -0.000011571 0.000008511 0.000002475 0.000004774 -0.000007093 0.000004591 0.000015482 -0.000022179 -0.000009617 -0.000020845 0.000013132 0.000005480 -0.000019803 0.000003967 -0.000009460 -0.000011426 0.000004877 -0.000016008 0.000013692 -0.000002603 0.000000225 -0.000006967 0.000007210 -0.000011718 0.000002858 -0.000049170 0.000034526 0.000000705 0.000002177 0.000004340 0.000000373 -0.000006159 0.000003248 -0.000001079 0.000003376 -0.000002934 0.000000260 -0.000001533 -0.000004612 0.000000355 -0.000002427 -0.000004336 0.000000143 0.000001603 -0.000002945 0.000000590 -0.000003972 0.000003062 0.000001085 0.000004302 0.000004247 0.000001440 -0.000007855 0.000003698 0.000002352 0.000000042 0.000004140 -0.000001050 0.000004899 -0.000003039 -0.000000930 -0.000001373 -0.000005433 -0.000004218 -0.000000493 -0.000002099 -0.000002497 -0.000007104 -0.000004162 0.000001532 0.000006750 0.000005279 0.000000541 -0.000000571 0.000003327 0.000004130 -0.000003754 0.000007608 0.000000842 -0.000010556 0.000003472 0.000002717 0.000004332 -0.000001722 0.000003856 0.000001874 -0.000004762 0.000000897 0.000007044 -0.000003623 0.000005824 -0.000005765 -0.000003891 0.000005283 -0.000001282 0.000004923 0.000003065 0.000002236 0.000003719 0.000002310 0.000004419 0.000009628 -0.000000256 0.000007539 -0.000004825 0.000002891 0.000010223 0.000001148 -0.000000367 0.000013351 -0.000000469 -0.000000921 0.000006616 -0.000004211 -0.000002384 0.000003913 0.000005559 -0.000002395 0.000003285 0.000006371 0.000000284 -0.000000246 0.000005936 276.2047999999998 AuxInfo=1/0/N:14,20,12,17,10,16,8,6,5,7,9,11,13,18,22,15,19,21,4,3,2,1/CRV:15.2,16.3,17.3,18.3,19.1,21.1/rA:54OO1NN1CCCCCCCCCCC3CCCC3CC3C2HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s6;s7;s8;s9;s10;s3s11;s12;s3;;s16;s1s16;s15;s17;s1s2s19;s4s19;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s14;s3;s15;s16;s16;s17;s17;s18;s18;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2034 CBGUSER 000187708 EM64L-G09RevD.01 11-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 156 C1[X(C18H32N2O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 276.2047999999998 0 1 AuxInfo=1/0/N:14,20,12,17,10,16,8,6,5,7,9,11,13,18,22,15,19,21,4,3,2,1/CRV:15.2,16.3,17.3,18.3,19.1,21.1/rA:54OO1NN1CCCCCCCCCCC3CCCC3CC3C2HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s6;s7;s8;s9;s10;s3s11;s12;s3;;s16;s1s16;s15;s17;s1s2s19;s4s19;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s14;s3;s15;s16;s16;s17;s17;s18;s18;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-27382.inp" -scrdir="/scratch/" chk=000187708-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 000187708 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 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000204 0.000051 0.067312 0.023483 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.479603e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1564.2484376815 284 656 284 85 85 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 54 54 54 1.00e+00 60 F C18H32N2O2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 276.2047999999998 AuxInfo=1/0/N:14,20,12,17,10,16,8,6,5,7,9,11,13,18,22,15,19,21,4,3,2,1/CRV:15.2,16.3,17.3,18.3,19.1,21.1/rA:54OO1NN1CCCCCCCCCCC3CCCC3CC3C2HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s6;s7;s8;s9;s10;s3s11;s12;s3;;s16;s1s16;s15;s17;s1s2s19;s4s19;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s14;s3;s15;s16;s16;s17;s17;s18;s18;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.8053762 0.0409788 0.0401600 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= 19306 NPrTT= 95824 LenC2= 12139 LenP2D= 36852. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 284 RedAO= T EigKep= 1.23D-03 NBF= 284 NBsUse= 284 1.00D-06 EigRej= -1.00D+00 NBFU= 284 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= 250 250 250 250 250 MxSgAt= 54 MxSgA2= 54. 1 Closed 1 0 1 -963.225872334505 -963.404030094957 -0.178157760452 -963.481068257970 -0.077038163014 -962.674334667907 0.806733590063 -963.709160517082 -1.034825849175 -963.768747375478 -0.059586858396 -963.770644771741 -0.001897396262 -963.770767728273 -0.000122956532 -963.770794887189 -0.000027158917 -963.770805434474 -0.000010547285 -963.770670631882 0.000134802592 -963.770668232241 0.000002399641 -963.770671128610 -0.000002896369 -963.770671126639 0.000000001971 -963.770671150336 -0.000000023697 -963.770671151882 -0.000000001546 -963.770671151846 0.000000000036 -963.770671151898 -0.000000000052 -963.770671152 18 9.586519641771e+02 -5.370128515923e+03 1.883457442913e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=830769619. IVT= 264514 IEndB= 264514 NGot= 939524096 MDV= 120328898 LenX= 120328898 LenY= 120247801 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. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 40470 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 54. Will process 55 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=1111 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= 939523268 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=830521039. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 40470 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 165 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 162 vectors produced by pass 0 Test12= 1.69D-14 1.00D-09 XBig12= 3.93D+02 1.45D+01. AX will form 162 AO Fock derivatives at one time. 162 vectors produced by pass 1 Test12= 1.69D-14 1.00D-09 XBig12= 2.16D+02 2.97D+00. 162 vectors produced by pass 2 Test12= 1.69D-14 1.00D-09 XBig12= 1.14D+00 1.18D-01. 161 vectors produced by pass 3 Test12= 1.69D-14 1.00D-09 XBig12= 3.19D-04 1.46D-03. 70 vectors produced by pass 4 Test12= 1.69D-14 1.00D-09 XBig12= 3.18D-08 4.60D-05. 6 vectors produced by pass 5 Test12= 1.69D-14 1.00D-09 XBig12= 3.25D-12 1.91D-07. 1 vectors produced by pass 6 Test12= 1.69D-14 1.00D-09 XBig12= 6.98D-16 2.50D-09. InvSVY: IOpt=1 It= 1 EMax= 3.20D-14 Solved reduced A of dimension 724 with 165 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 232.04 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 324.397 -9.413 199.381 -20.231 -9.387 172.354 409.262 -6.944 394.372 -61.518 -38.503 293.667 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3797.400S 2017-10-11T21:21:28.000+02:00 -18.79402 -18.74594 -14.06089 -14.00310 -10.02295 -9.97894 -9.96239 -9.94411 -9.94128 -9.93731 -9.91581 -9.90839 -9.89979 -9.89486 -9.89348 -9.89136 -9.88989 -9.88913 -9.88911 -9.88737 -9.88051 -9.88020 -0.99410 -0.91708 -0.89818 -0.82457 -0.75538 -0.73808 -0.72516 -0.71760 -0.70124 -0.67447 -0.65824 -0.63656 -0.60856 -0.59266 -0.58154 -0.55742 -0.53272 -0.52831 -0.52074 -0.51789 -0.51196 -0.50674 -0.47260 -0.44743 -0.44198 -0.42666 -0.41434 -0.41068 -0.40496 -0.40238 -0.39997 -0.38523 -0.38134 -0.38028 -0.37264 -0.36912 -0.36481 -0.35760 -0.35315 -0.34396 -0.33638 -0.32858 -0.32608 -0.32269 -0.31369 -0.30881 -0.30613 -0.30249 -0.29581 -0.29315 -0.29293 -0.29171 -0.29152 -0.29114 -0.28392 -0.28094 -0.28047 -0.27795 -0.27435 -0.26292 -0.24135 -0.22193 -0.20021 -0.07615 -0.01978 -0.01173 0.04383 0.05625 0.06398 0.07076 0.07414 0.08375 0.08823 0.09036 0.09413 0.10018 0.10247 0.10525 0.12116 0.12280 0.12449 0.13002 0.13478 0.14033 0.14245 0.14428 0.14636 0.14736 0.15382 0.15907 0.16143 0.16175 0.16334 0.16806 0.17092 0.17351 0.17749 0.17904 0.18286 0.18489 0.18630 0.18718 0.19197 0.19612 0.19980 0.20203 0.20712 0.21097 0.21780 0.22219 0.22567 0.23158 0.23335 0.23910 0.24222 0.24718 0.25518 0.25594 0.26111 0.26788 0.27634 0.27767 0.27962 0.28768 0.29167 0.29282 0.29651 0.30337 0.30470 0.30835 0.31036 0.31776 0.32694 0.32917 0.33145 0.33530 0.33960 0.34741 0.34948 0.35863 0.36808 0.36905 0.37418 0.37672 0.38211 0.38747 0.39368 0.41279 0.41361 0.41592 0.42031 0.42726 0.43480 0.43765 0.44998 0.45452 0.45727 0.47381 0.48133 0.48376 0.49331 0.49946 0.50279 0.50512 0.51475 0.52416 0.53596 0.53921 0.54033 0.54520 0.57458 0.58813 0.61540 0.61965 0.64743 0.65607 0.69449 0.73803 0.74946 0.76091 0.79138 0.80056 0.81902 0.82819 0.84605 0.85041 0.86781 0.86886 0.88766 0.89187 0.90778 0.91912 0.92745 0.94191 0.95045 0.96075 0.96665 0.97210 0.98306 0.98472 0.98643 1.00805 1.01152 1.01319 1.01741 1.02871 1.03010 1.05748 1.07223 1.08305 1.08460 1.08806 1.09818 1.11095 1.11405 1.12136 1.12844 1.13618 1.14507 1.15794 1.16402 1.16529 1.16841 1.17129 1.18576 1.20033 1.20921 1.22050 1.22151 1.28091 1.29389 1.30774 1.37182 1.38235 1.40290 1.44691 1.48226 1.54754 1.69341 1.77521 22.31311 22.46893 22.48989 22.51864 22.55004 22.56252 22.57775 22.58668 22.61372 22.63702 22.63860 22.64073 22.65465 22.66426 22.66888 22.68058 22.68688 22.69461 31.46087 31.50241 41.52950 41.56840 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 O O N N C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.264293 -0.285094 -0.290638 -0.053352 -0.385687 -0.381020 -0.384624 -0.373721 -0.369853 -0.352792 -0.363357 -0.356691 -0.406350 -0.695797 -0.181356 -0.351572 -0.347774 -0.296957 0.084662 -0.689322 0.206051 -0.232857 0.195957 0.194049 0.194632 0.192698 0.196418 0.200940 0.189655 0.190611 0.195519 0.199663 0.188644 0.188015 0.220551 0.202798 0.194927 0.194903 0.222806 0.231796 0.215892 0.209936 0.209979 0.337953 0.288579 0.208054 0.224468 0.193283 0.200495 0.225583 0.220562 0.214092 0.216659 0.212277 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 O O N N C C C C C C C C C C C C C C C C C C -0.264293 -0.285094 0.047315 -0.053352 0.004318 0.006311 0.012734 0.006545 0.025329 0.023866 0.059993 0.033139 0.048253 -0.059989 0.107224 0.080950 0.046003 0.149188 0.084662 -0.046294 0.206051 -0.232857 0.00000 -1.73614364e+00 -7.16997494e-01 8.65349987e-01 3.24397016e+02 -9.41255590e+00 1.99380843e+02 -2.02310011e+01 -9.38657740e+00 1.72353792e+02 -27.1195 -21.2573 -5.4772 -0.0017 -0.0005 -0.0003 2.2635 6.8012 14.8143 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -26.1462 -5.2371 14.1456 20.6351 23.4081 30.4470 48.1387 49.6825 61.2901 63.6505 74.8011 95.4711 99.7211 106.7862 108.4568 117.8798 128.4189 142.7300 146.3590 154.3298 176.9158 202.3344 222.6753 227.4080 229.7954 262.9635 280.2830 302.3183 322.3110 334.6597 361.2429 401.5742 417.8959 438.8327 484.1626 488.9306 493.5555 520.9564 560.3187 686.9180 718.4793 720.1661 723.6788 727.2997 733.6255 743.2913 751.5246 772.8201 791.5772 808.5714 842.5558 887.2657 893.4051 901.0034 914.3916 936.0457 963.8452 978.8791 979.0669 997.5810 1006.1675 1021.9661 1025.6412 1035.9885 1053.5719 1063.1714 1070.2183 1075.4103 1079.1439 1082.0951 1088.0934 1115.7205 1122.4377 1150.5643 1165.1495 1183.6036 1208.6662 1210.2246 1225.8526 1238.1889 1243.9885 1260.1494 1267.6732 1275.6641 1278.9459 1280.7563 1285.4267 1287.9285 1289.2447 1291.0884 1297.3052 1300.6397 1308.4471 1331.8600 1334.8578 1342.5119 1350.4598 1353.7533 1357.2907 1358.6865 1364.3203 1371.8923 1386.7708 1391.4717 1449.9875 1453.8415 1459.5134 1459.8353 1462.9809 1464.1130 1466.4162 1470.2783 1471.5026 1476.4260 1476.5878 1477.0334 1477.7696 1482.2430 1486.7094 1488.5660 1488.6407 1596.0841 1649.6059 2151.7626 2949.2647 2949.7620 2952.3278 2953.1942 2957.8202 2963.7273 2966.8895 2967.9128 2971.4360 2974.9313 2975.3995 2982.9152 2987.5730 2989.1706 2992.3764 2994.3916 3003.5168 3011.7320 3015.9016 3019.9126 3027.2956 3036.1568 3043.3542 3051.6944 3065.9218 3067.7840 3070.8594 3073.2181 3075.2131 3099.9510 3144.4908 3486.4845 1.9102 4.0500 3.5619 3.4611 3.9004 4.9334 2.3398 2.6890 1.6888 3.0505 5.1869 2.7909 3.4332 2.4576 2.3067 4.1337 2.4509 2.1328 2.2632 4.2810 4.5295 3.6201 3.6539 1.1164 1.1309 4.8700 3.1202 2.7085 3.6198 4.7804 3.9115 2.9576 3.1444 3.8865 4.4538 4.0847 5.3609 4.2519 5.8483 2.3845 3.9074 1.0619 1.0838 2.8708 1.1246 1.0918 1.1682 2.5766 1.3412 1.3564 1.2750 1.9021 2.1974 1.5470 2.2450 1.1935 1.5309 1.3619 2.6541 3.9973 2.8049 2.3697 1.6511 3.1321 3.2898 3.0037 2.4078 2.5175 2.1241 2.3886 3.2096 2.4643 2.8927 1.8814 1.7666 1.8070 1.2777 1.5438 1.3274 1.4890 1.2974 1.5641 1.2828 1.3086 1.2435 1.1585 1.0757 1.0716 1.1365 1.2870 1.0930 1.1611 1.3232 1.5847 1.4489 1.5156 1.5069 1.6639 1.6335 1.6124 1.8005 1.4857 1.2167 1.2173 1.4653 1.2757 1.0773 1.0720 1.0762 1.0660 1.0818 1.0690 1.0820 1.0453 1.0461 1.0810 1.0605 1.0884 1.0904 1.0969 1.0851 8.9887 4.7304 12.5975 1.0586 1.0585 1.0591 1.0589 1.0593 1.0589 1.0586 1.0588 1.0363 1.0600 1.0364 1.0963 1.0941 1.0673 1.0594 1.0984 1.1018 1.1002 1.1034 1.0578 1.1035 1.1035 1.1041 1.1030 1.1044 1.1007 1.0992 1.1011 1.0995 1.1083 1.0926 1.0763 0.0008 0.0001 0.0004 0.0009 0.0013 0.0027 0.0032 0.0039 0.0037 0.0073 0.0171 0.0150 0.0201 0.0165 0.0160 0.0338 0.0238 0.0256 0.0286 0.0601 0.0835 0.0873 0.1067 0.0340 0.0352 0.1984 0.1444 0.1459 0.2216 0.3154 0.3007 0.2810 0.3235 0.4410 0.6151 0.5753 0.7694 0.6799 1.0818 0.6629 1.1884 0.3245 0.3344 0.8947 0.3566 0.3554 0.3887 0.9067 0.4951 0.5225 0.5333 0.8822 1.0334 0.7399 1.1059 0.6161 0.8379 0.7689 1.4990 2.3438 1.6730 1.4582 1.0233 1.9806 2.1516 2.0004 1.6249 1.7154 1.4574 1.6479 2.2389 1.8074 2.1472 1.4674 1.4130 1.4915 1.0997 1.3322 1.1753 1.3450 1.1829 1.4634 1.2146 1.2547 1.1984 1.1197 1.0472 1.0473 1.1129 1.2640 1.0838 1.1573 1.3347 1.6562 1.5211 1.6095 1.6191 1.7967 1.7731 1.7537 1.9746 1.6475 1.3786 1.3887 1.8152 1.5886 1.3521 1.3461 1.3571 1.3463 1.3707 1.3615 1.3804 1.3425 1.3438 1.3894 1.3645 1.4089 1.4199 1.4320 1.4168 13.4915 7.5841 34.3656 5.4251 5.4266 5.4387 5.4411 5.4601 5.4802 5.4901 5.4949 5.3908 5.5271 5.4061 5.7474 5.7535 5.6186 5.5891 5.8027 5.8560 5.8799 5.9131 5.6840 5.9584 5.9936 6.0253 6.0521 6.1166 6.1035 6.1074 6.1275 6.1260 6.2749 6.3651 7.7082 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