Gaussian 09 GINC-KIMIK2028 CBGUSER 000242469 EM64L-G09RevD.01 17-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 268.22409999999985 0 1 AuxInfo=1/0/N:22,21,19,20,18,14,13,10,8,6,4,2,3,5,16,7,12,17,11,9,15,1/CRV:4.3,5.3,7.3,8.3,15.3,17.3,18.3,19.3,20.3,21.3/rA:54OCCCCCCCC3C3C3C3C3CC3C3C3C3CC3CCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s3;s4;s5;s6;s7;s8;s9;s9;s10;s13;s1s11;s12;s15s16;s14;;s18s19;s19;s21;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s10;s11;s12;s13;s14;s14;s16;s17;s18;s19;s19;s20;s21;s21;s22;s22;s22;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-7954.inp" -scrdir="/scratch/" chk=000242469.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 000242469 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 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 1 1 1 1 1 1 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 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 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 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 R54 1 1 2 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 11 11 12 12 13 13 14 14 14 15 16 16 17 18 18 19 19 19 19 20 21 21 21 22 22 22 15 54 3 4 23 24 5 25 26 6 27 28 7 29 30 8 31 32 9 33 34 10 35 36 11 12 13 37 15 38 16 39 14 40 18 41 42 17 17 43 44 20 45 20 21 46 47 48 22 49 50 51 52 53 1.3755 0.9875 1.5348 1.5341 1.1071 1.1072 1.5336 1.1073 1.1072 1.5344 1.1068 1.1084 1.5371 1.1079 1.1077 1.5366 1.1072 1.1073 1.5047 1.1089 1.1092 1.5002 1.1088 1.1111 1.4032 1.4036 1.3362 1.0901 1.4004 1.0835 1.3999 1.0866 1.5017 1.0898 1.5018 1.1103 1.1147 1.4045 1.3935 1.0906 1.0859 1.3362 1.09 1.4998 1.5372 1.1103 1.1085 1.0901 1.5265 1.1075 1.108 1.0959 1.096 1.0959 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 15 3 3 3 4 4 23 2 2 2 5 5 25 2 2 2 6 6 27 3 3 3 7 7 29 4 4 4 8 8 31 5 5 5 9 9 33 6 6 6 10 10 35 7 7 11 8 8 13 9 9 15 9 9 16 10 10 14 13 13 13 18 18 41 1 1 11 12 12 17 15 15 16 14 14 20 20 20 20 21 21 46 18 18 19 19 19 19 22 22 49 21 21 21 51 51 52 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 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 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 54 4 23 24 23 24 24 5 25 26 25 26 26 6 27 28 27 28 28 7 29 30 29 30 30 8 31 32 31 32 32 9 33 34 33 34 34 10 35 36 35 36 36 11 12 12 13 37 37 15 38 38 16 39 39 14 40 40 18 41 42 41 42 42 11 17 17 17 43 43 16 44 44 20 45 45 21 46 47 46 47 47 19 48 48 22 49 50 49 50 50 51 52 53 52 53 53 112.1582 111.3506 109.8905 109.8686 109.9255 109.8755 105.7803 111.3347 109.8031 109.8302 110.0047 109.9838 105.7331 111.5286 110.0691 110.1353 109.8481 109.5726 105.5128 111.4223 110.1298 110.139 109.6296 109.6496 105.7113 111.922 109.9347 109.864 109.9073 109.2198 105.8074 110.5839 109.9871 109.9535 110.5802 110.4715 105.1344 112.3192 109.6169 109.3512 111.2353 108.6816 105.3842 119.8808 120.1929 119.9255 123.3218 114.7285 121.9485 118.2936 120.5896 121.1166 120.3839 119.9316 119.6844 123.1821 121.9722 114.8443 111.6181 111.0614 108.9172 111.0401 108.8775 105.0753 122.1387 115.139 122.7222 120.8902 119.6117 119.4982 117.7844 119.9909 122.2247 123.183 114.8859 121.9291 111.2676 109.0863 111.3907 109.9343 109.6159 105.3767 123.3442 121.9018 114.7524 111.7076 109.9095 109.4729 109.8142 109.9173 105.8508 111.152 111.6496 111.6641 107.3645 107.4017 107.3753 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 54 54 4 4 4 23 23 23 24 24 24 3 3 3 23 23 23 24 24 24 2 2 2 25 25 25 26 26 26 2 2 2 27 27 27 28 28 28 3 3 3 29 29 29 30 30 30 4 4 4 31 31 31 32 32 32 5 5 33 33 34 34 6 6 35 35 36 36 7 7 12 12 7 7 11 11 8 8 37 37 9 9 38 38 9 9 39 39 10 10 10 40 40 40 13 13 41 41 42 42 1 1 11 11 12 12 43 43 14 14 45 45 21 21 46 46 47 47 20 20 20 46 46 46 47 47 47 19 19 19 49 49 49 50 50 50 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 16 16 16 16 18 18 18 18 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 21 21 21 21 21 21 21 21 21 15 15 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 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 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 15 15 15 15 16 16 16 16 14 14 14 14 14 14 18 18 18 18 18 18 17 17 17 17 17 17 17 17 20 20 20 20 20 20 20 20 20 20 21 21 21 21 21 21 21 21 21 22 22 22 22 22 22 22 22 22 11 17 5 25 26 5 25 26 5 25 26 6 27 28 6 27 28 6 27 28 7 29 30 7 29 30 7 29 30 8 31 32 8 31 32 8 31 32 9 33 34 9 33 34 9 33 34 10 35 36 10 35 36 10 35 36 11 12 11 12 11 12 13 37 13 37 13 37 15 38 15 38 16 39 16 39 14 40 14 40 1 17 1 17 17 43 17 43 18 41 42 18 41 42 20 45 20 45 20 45 16 44 16 44 15 44 15 44 19 48 19 48 18 48 18 48 18 48 22 49 50 22 49 50 22 49 50 51 52 53 51 52 53 51 52 53 0.0307 -179.9636 -179.8696 -57.7971 58.0658 58.0875 -179.84 -63.9771 -57.905 64.1675 -179.9696 179.8961 -57.9154 58.0118 -58.0813 64.1073 -179.9655 57.9355 -179.8759 -63.9487 179.957 -58.1621 58.0443 58.0012 179.8822 -63.9115 -58.0673 63.8136 -179.98 -179.4744 -57.0361 59.0122 58.2098 -179.3519 -63.3035 -57.2656 65.1727 -178.7789 -179.8866 -57.4646 57.8511 57.9433 -179.6347 -64.319 -57.691 64.7309 -179.9533 67.2329 -56.9595 -172.0262 -55.221 -179.4134 65.5199 -170.8835 64.9241 -50.1427 89.9464 -89.7233 -32.1282 148.2022 -148.0952 32.2351 -133.6644 46.7212 -10.3743 170.0113 105.2096 -74.4048 -179.8289 -0.019 -0.1583 179.6515 179.835 -0.0275 0.1654 -179.697 -178.2774 1.2644 1.3098 -179.1483 -179.9614 0.0325 0.2298 -179.7763 -0.0424 179.9495 179.8204 -0.1877 -132.1167 -7.6143 107.6374 48.3116 172.814 -71.9343 134.5534 -45.949 10.0391 -170.4634 -105.1774 74.3201 -179.9185 0.0669 0.0872 -179.9275 -0.0816 179.9334 179.9265 -0.0585 178.2906 -1.2244 -1.1723 179.3127 127.7477 -52.7057 -110.7979 68.7487 5.1073 -175.3461 179.9998 57.8441 -58.0166 59.0414 -63.1143 -178.9749 -56.3435 -178.4993 65.6401 -179.9745 60.1661 -60.058 -57.7641 -177.6235 62.1524 58.2979 -61.5615 178.2143 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 297 324 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= 14201 LenP2D= 42004. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 284 RedAO= T EigKep= 7.99D-04 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 297 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00207 0.00276 0.00284 0.00288 0.00307 0.00315 0.00320 0.00387 0.00415 0.00606 0.00716 0.00748 0.00775 0.01513 0.01648 0.01653 0.01670 0.01957 0.02015 0.02052 0.02058 0.02067 0.02068 0.02076 0.02102 0.02122 0.02138 0.02861 0.03207 0.03419 0.03429 0.03433 0.03463 0.03542 0.03825 0.04068 0.04165 0.04206 0.04763 0.04770 0.04778 0.04796 0.04818 0.04825 0.05072 0.05440 0.05449 0.05498 0.05568 0.05594 0.06495 0.08316 0.08349 0.08402 0.08413 0.08428 0.08479 0.09287 0.09426 0.09516 0.10087 0.12192 0.12225 0.12255 0.12272 0.12285 0.12297 0.12865 0.12893 0.12927 0.13343 0.15439 0.15967 0.15996 0.15999 0.16000 0.16001 0.16006 0.16010 0.16027 0.16035 0.16114 0.16272 0.19801 0.21799 0.21841 0.21911 0.21922 0.21958 0.21976 0.21988 0.22004 0.22027 0.22083 0.22120 0.22163 0.23084 0.23411 0.23679 0.24954 0.25042 0.26346 0.28713 0.28867 0.28989 0.29025 0.29075 0.29102 0.29857 0.30070 0.31957 0.32097 0.32273 0.32332 0.32428 0.32510 0.32554 0.32592 0.32683 0.32727 0.32740 0.32767 0.32782 0.32824 0.32834 0.32862 0.32879 0.32887 0.32902 0.32905 0.32918 0.32938 0.32956 0.33052 0.34091 0.34139 0.34242 0.34355 0.34767 0.34822 0.34830 0.34835 0.35232 0.35260 0.35502 0.37319 0.41529 0.41708 0.45038 0.45305 0.45814 0.47263 0.49145 0.50067 0.58082 0.59325 RFO step: Lambda=-4.93660098D-09. 1 2 0.00124434 0.00000075 0.00000040 0.00000003 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 A93 A94 A95 A96 A97 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 2.66221 1.86966 2.92069 2.91960 2.09839 2.09822 2.91871 2.09836 2.09842 2.91890 2.09880 2.09461 2.93790 2.09500 2.09547 2.93896 2.09800 2.09634 2.87558 2.09417 2.09350 2.86434 2.09441 2.09830 2.67915 2.68063 2.56631 2.08421 2.67369 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1.11175 3.13679 1.00950 3.13440 -1.12375 3.13476 -1.02473 1.00634 1.00352 3.12722 -1.12490 -1.01935 1.10434 3.13541 -3.13280 -1.00184 1.02420 1.02354 -3.12868 -1.10264 -0.99515 1.13581 -3.12133 3.11554 -1.03051 0.98897 0.98514 3.12228 -1.14143 -1.03274 1.10440 3.12388 1.15784 -0.98347 -3.00851 -0.97483 -3.11614 1.14200 -2.99476 1.14712 -0.87792 1.56865 -1.53607 -0.55216 2.62630 -2.60139 0.57708 -2.11240 1.02155 0.02614 -3.12310 2.06253 -1.08671 -3.10184 0.04353 0.00366 -3.13415 3.10228 -0.04493 -0.00310 3.13287 3.13847 0.00523 0.00473 -3.12851 -3.13944 -0.00185 -0.00165 3.13594 0.00072 3.13753 -3.13522 0.00158 -2.12501 0.02034 2.05601 1.00844 -3.12940 -1.09372 2.14044 -0.99479 -0.00521 -3.14043 -2.04021 1.10775 3.13723 0.00047 -0.00057 -3.13734 0.00114 3.13776 -3.13570 0.00092 -3.13365 -0.00331 0.00141 3.13175 2.10765 -1.02297 -2.07003 1.08254 -0.02958 3.12298 3.09775 0.96950 -1.05095 0.97581 -1.15244 3.11030 -1.04343 3.11151 1.09105 3.13931 1.04214 -1.04609 -1.02132 -3.11848 1.07647 1.01581 -1.08135 3.11360 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000018 0.000002 0.005105 0.001244 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.601590e-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 R54 1 1 2 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 11 11 12 12 13 13 14 14 14 15 16 16 17 18 18 19 19 19 19 20 21 21 21 22 22 22 15 54 3 4 23 24 5 25 26 6 27 28 7 29 30 8 31 32 9 33 34 10 35 36 11 12 13 37 15 38 16 39 14 40 18 41 42 17 17 43 44 20 45 20 21 46 47 48 22 49 50 51 52 53 1.4088 0.9894 1.5456 1.545 1.1104 1.1103 1.5445 1.1104 1.1104 1.5446 1.1106 1.1084 1.5547 1.1086 1.1089 1.5552 1.1102 1.1093 1.5217 1.1082 1.1078 1.5157 1.1083 1.1104 1.4177 1.4185 1.358 1.1029 1.4149 1.0997 1.4144 1.0964 1.5213 1.1021 1.5214 1.1065 1.1124 1.413 1.4102 1.0958 1.0938 1.3583 1.1022 1.5146 1.5535 1.1113 1.1081 1.1028 1.5438 1.109 1.1076 1.1055 1.1064 1.1066 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 15 3 3 3 4 4 23 2 2 2 5 5 25 2 2 2 6 6 27 3 3 3 7 7 29 4 4 4 8 8 31 5 5 5 9 9 33 6 6 6 10 10 35 7 7 11 8 8 13 9 9 15 9 9 16 10 10 14 13 13 13 18 18 41 1 1 11 12 12 17 15 15 16 14 14 20 20 20 20 21 21 46 18 18 19 19 19 19 22 22 49 21 21 21 51 51 52 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 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 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 54 4 23 24 23 24 24 5 25 26 25 26 26 6 27 28 27 28 28 7 29 30 29 30 30 8 31 32 31 32 32 9 33 34 33 34 34 10 35 36 35 36 36 11 12 12 13 37 37 15 38 38 16 39 39 14 40 40 18 41 42 41 42 42 11 17 17 17 43 43 16 44 44 20 45 45 21 46 47 46 47 47 19 48 48 22 49 50 49 50 50 51 52 53 52 53 53 110.702 113.2148 109.2336 109.2476 109.4166 109.2994 106.1873 113.1513 109.2563 109.2682 109.4675 109.2716 106.1885 113.0989 109.2953 109.6972 109.0964 109.2437 106.1727 112.8512 109.6534 109.7784 108.9736 109.1165 106.249 113.4783 109.3262 109.3662 109.1477 108.9149 106.3611 112.6785 108.6021 108.4883 110.2559 109.8405 106.7833 113.1644 109.4317 108.3557 109.7168 109.2238 106.7373 120.4957 120.8034 118.668 125.5057 115.7769 118.716 120.4273 119.4914 120.081 120.4812 119.4897 120.0284 125.1004 118.8747 116.0233 112.4315 109.9978 108.751 109.9677 108.7131 106.8033 122.4644 116.6946 120.8407 120.857 119.8985 119.2439 118.7256 119.2693 122.0044 125.1281 115.9837 118.8872 112.9174 109.7359 109.8951 108.076 109.4057 106.5994 125.3059 118.741 115.9502 112.5342 109.0861 108.9219 109.6623 110.0338 106.41 111.4554 111.0197 111.0052 107.7739 107.8097 107.6075 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 54 54 4 4 4 23 23 23 24 24 24 3 3 3 23 23 23 24 24 24 2 2 2 25 25 25 26 26 26 2 2 2 27 27 27 28 28 28 3 3 3 29 29 29 30 30 30 4 4 4 31 31 31 32 32 32 5 5 33 33 34 34 6 6 35 35 36 36 7 7 12 12 7 7 11 11 8 8 37 37 9 9 38 38 9 9 39 39 10 10 10 40 40 40 13 13 41 41 42 42 1 1 11 11 12 12 43 43 14 14 45 45 21 21 46 46 47 47 20 20 20 46 46 46 47 47 47 19 19 19 49 49 49 50 50 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 16 16 16 16 18 18 18 18 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 21 21 21 21 21 21 21 21 15 15 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 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 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 15 15 15 15 16 16 16 16 14 14 14 14 14 14 18 18 18 18 18 18 17 17 17 17 17 17 17 17 20 20 20 20 20 20 20 20 20 20 21 21 21 21 21 21 21 21 21 22 22 22 22 22 22 22 22 11 17 5 25 26 5 25 26 5 25 26 6 27 28 6 27 28 6 27 28 7 29 30 7 29 30 7 29 30 8 31 32 8 31 32 8 31 32 9 33 34 9 33 34 9 33 34 10 35 36 10 35 36 10 35 36 11 12 11 12 11 12 13 37 13 37 13 37 15 38 15 38 16 39 16 39 14 40 14 40 1 17 1 17 17 43 17 43 18 41 42 18 41 42 20 45 20 45 20 45 16 44 16 44 15 44 15 44 19 48 19 48 18 48 18 48 18 48 22 49 50 22 49 50 22 49 50 51 52 53 51 52 53 51 52 -0.0903 -179.8686 178.8612 -58.9089 56.8741 56.6698 178.8996 -65.3173 -59.0877 63.1422 178.9252 179.8616 -58.3918 57.6347 -58.0491 63.6975 179.724 57.8395 179.5861 -64.3874 179.6081 -58.7136 57.6567 57.4962 179.1745 -64.4552 -58.4067 63.2716 179.6419 -179.5011 -57.4077 58.6761 58.6407 -179.266 -63.1821 -57.021 65.0723 -178.8439 178.4989 -59.0518 56.6566 56.4374 178.8867 -65.4049 -59.1777 63.2716 178.98 66.3396 -56.3482 -172.3755 -55.8529 -178.5407 65.432 -171.5864 65.7258 -50.3015 89.8895 -87.9972 -31.6256 150.4876 -149.0364 33.0769 -121.0731 58.4905 1.4562 -178.9802 118.1328 -62.3036 -177.7218 2.4944 0.2095 -179.5743 177.7481 -2.5737 -0.1766 179.5016 179.8177 0.3043 0.2657 -179.2476 -179.8766 -0.1072 -0.0941 179.6753 0.0402 179.7672 -179.6362 0.0908 -121.7318 1.1824 117.8249 57.794 -179.2919 -62.6494 122.5774 -57.0492 -0.3536 -179.9802 -116.9574 63.416 179.7503 0.0263 -0.0319 -179.7559 0.0653 179.7813 -179.6636 0.0524 -179.5289 -0.1756 0.0878 179.4411 120.7373 -58.6321 -118.6278 62.0027 -1.7169 178.9136 177.4904 55.5496 -60.2124 55.9133 -66.0276 178.2105 -59.782 178.2771 62.5152 179.8773 59.7191 -59.9289 -58.509 -178.6672 61.6848 58.2098 -61.9484 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 268.22409999999985 AuxInfo=1/0/N:22,21,19,20,18,14,13,10,8,6,4,2,3,5,16,7,12,17,11,9,15,1/CRV:4.3,5.3,7.3,8.3,15.3,17.3,18.3,19.3,20.3,21.3/rA:54OCCCCCCCC3C3C3C3C3CC3C3C3C3CC3CCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s3;s4;s5;s6;s7;s8;s9;s9;s10;s13;s1s11;s12;s15s16;s14;;s18s19;s19;s21;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s10;s11;s12;s13;s14;s14;s16;s17;s18;s19;s19;s20;s21;s21;s22;s22;s22;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2836494 0.0702542 0.0591138 -9.89077 -9.89070 -9.89047 -9.88798 -9.88753 -9.88694 -9.88644 -9.88631 -9.88630 -9.88621 -9.88608 -9.88589 -9.88322 -9.88267 -9.88094 -9.87822 -9.87480 -0.97585 -0.77850 -0.74243 -0.73341 -0.72415 -0.70967 -0.69348 -0.67420 -0.66816 -0.65175 -0.62732 -0.60160 -0.57546 -0.56274 -0.54704 -0.52250 -0.51733 -0.51467 -0.50680 -0.49765 -0.48516 -0.48263 -0.44445 -0.42657 -0.41905 -0.41160 -0.40581 -0.39767 -0.38902 -0.38449 -0.38326 -0.37979 -0.37487 -0.36674 -0.36112 -0.35781 -0.35091 -0.34651 -0.33885 -0.33486 -0.32388 -0.31903 -0.31654 -0.31445 -0.30690 -0.29987 -0.29329 -0.29258 -0.28943 -0.28762 -0.28494 -0.28176 -0.27961 -0.27589 -0.27332 -0.26842 -0.25736 -0.21636 -0.20481 -0.20311 -0.18805 -0.02891 -0.01507 -0.01495 0.00724 0.03587 0.08591 0.08945 0.09067 0.09472 0.09939 0.10413 0.10421 0.10755 0.11471 0.12042 0.12632 0.12994 0.13294 0.13536 0.14072 0.14391 0.14787 0.15408 0.15614 0.15900 0.15972 0.16678 0.16852 0.16981 0.17206 0.17501 0.18033 0.18158 0.18348 0.18997 0.19320 0.19782 0.20069 0.20286 0.21108 0.21518 0.21557 0.21753 0.22188 0.22917 0.23346 0.23963 0.24444 0.24752 0.24938 0.25670 0.26337 0.26443 0.27142 0.27971 0.28162 0.28500 0.28969 0.29240 0.30010 0.30573 0.30666 0.30966 0.31299 0.31808 0.32700 0.33195 0.33415 0.33702 0.34185 0.35594 0.35803 0.36324 0.36619 0.37054 0.37177 0.37420 0.37892 0.38209 0.38697 0.38822 0.39634 0.40925 0.41132 0.41254 0.42096 0.42404 0.42714 0.43472 0.43605 0.43916 0.44471 0.45214 0.46144 0.47158 0.47861 0.48916 0.49191 0.49590 0.50818 0.51255 0.51620 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-0.27634 0.28521 -0.28925 0.31672 0.87426 0.34315 0.19426 -0.27927 0.13088 -0.09561 0.05978 -0.11292 -0.23601 -0.36792 0.11195 0.02364 0.06560 0.50088 -0.11769 -0.28794 0.22080 0.16559 -0.22279 0.16596 -0.06204 0.00091 0.02828 0.30486 0.01890 -0.03958 -0.08360 -0.06448 -0.01159 0.00989 0.01473 -0.12771 -0.29707 0.02078 0.06868 -0.03007 -0.11585 -0.09073 -0.08660 0.07766 0.08559 -0.21461 -0.05536 -0.09588 0.00695 0.35136 0.01308 -0.00433 -0.00472 -0.02892 0.04547 -0.00867 -0.01451 0.00708 0.00827 -0.01254 -0.01614 -0.03851 -0.00853 -0.01704 -0.00558 -0.00346 -0.02723 0.03338 -0.00028 -0.00022 0.00485 -0.00363 1 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 C 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 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 2.1006 -0.3952 -0.2619 2.1535 -159.7237 -134.2276 -128.3314 -1.1194 -0.7183 6.4709 -18.9628 6.5333 12.4295 -1.1194 -0.7183 6.4709 111.9722 -17.1641 -14.0323 -5.6190 7.2456 47.2217 -12.5041 -9.4049 -5.5383 -26.5020 -20004.7035 -4866.9536 -657.1064 681.5995 -373.2409 980.1024 38.5502 20.6236 35.0077 -3915.2010 -3123.3315 -905.3639 177.3732 -6.6511 352.7160 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 268.22409999999985 AuxInfo=1/0/N:22,21,19,20,18,14,13,10,8,6,4,2,3,5,16,7,12,17,11,9,15,1/CRV:4.3,5.3,7.3,8.3,15.3,17.3,18.3,19.3,20.3,21.3/rA:54OCCCCCCCC3C3C3C3C3CC3C3C3C3CC3CCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s3;s4;s5;s6;s7;s8;s9;s9;s10;s13;s1s11;s12;s15s16;s14;;s18s19;s19;s21;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s10;s11;s12;s13;s14;s14;s16;s17;s18;s19;s19;s20;s21;s21;s22;s22;s22;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2902719 0.0756131 0.0628067 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= 271 271 271 271 271 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= 14565 LenP2D= 42955. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 284 RedAO= T EigKep= 8.34D-04 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= 271 271 271 271 271 MxSgAt= 54 MxSgA2= 54. 1 Closed 1 0 1 -892.825756790380 -893.013331190275 -0.187574399894 -893.358931285347 -0.345600095073 -893.358207767713 0.000723517634 -893.370536298804 -0.012328531091 -893.371146240444 -0.000609941641 -893.371181844396 -0.000035603952 -893.371188221264 -0.000006376868 -893.371010063806 0.000178157458 -893.371009931957 0.000000131849 -893.371010350516 -0.000000418559 -893.371010406587 -0.000000056071 -893.371010418318 -0.000000011731 -893.371010419178 -0.000000000860 -893.371010419221 -0.000000000043 -893.371010419220 0.000000000001 -893.371010419 16 8.893271699949e+02 -5.201571407547e+03 1.855539200781e+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. 8.26449304e-01 -1.55502624e-01 -1.03044640e-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 53 54 8 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 1 1 1 1 1 1 -0.010235965 -0.010809083 -0.022696914 0.002646853 -0.004057899 0.003241669 -0.002030769 0.004231490 -0.003025299 -0.000117634 0.002315187 -0.004505577 0.003437400 -0.001591785 0.001821871 0.000438495 0.003728412 0.003163441 0.000560738 -0.004241448 0.003221188 0.002114451 0.011850343 0.000837528 0.007951166 -0.006778661 0.006193701 -0.009430200 0.014946327 0.006852575 -0.005247523 0.005057272 0.005491200 0.001029719 0.002735482 0.003607687 0.010779227 -0.013321405 -0.006109360 0.008304519 0.002147107 -0.007722522 -0.003090541 0.001917023 0.000357491 -0.006870481 0.006922413 0.007594885 -0.000064475 -0.000003404 0.000079496 0.003938006 0.016339404 -0.005945619 0.001837600 -0.003699794 0.001048519 0.000157149 -0.017763699 0.006673120 -0.002476853 -0.000559564 -0.000475997 -0.004481225 -0.004151689 -0.000058784 -0.000443106 0.001177735 0.001613811 0.000324886 -0.000969800 -0.001750566 0.000204875 -0.001124436 -0.001626236 -0.000464075 0.000931160 0.001751658 -0.000328806 0.001318359 0.002082338 -0.000490201 0.000007813 -0.000931776 -0.000005351 -0.000100336 0.001081471 0.000324710 -0.000923379 -0.000662778 0.000112604 -0.000951949 -0.001910235 -0.001517380 0.000584311 0.001097692 0.000626194 0.001404654 -0.002238024 -0.000100108 0.002746579 -0.000694856 0.000420548 -0.001956333 -0.000659502 -0.000962464 0.001332531 -0.000969579 0.001127423 -0.003477617 -0.007304208 0.005834477 -0.005501501 -0.005893762 0.003049425 0.001597751 0.005530739 -0.000985285 0.004084781 0.007174895 -0.000514785 -0.000041847 0.002883360 0.000633062 0.000112072 0.001368628 -0.002573720 0.001714478 0.002258932 -0.004402266 -0.000485331 -0.002258892 0.001011203 -0.003850526 0.007170589 -0.001406872 -0.003279716 -0.001107180 -0.000662657 0.002141165 -0.000553702 -0.000578347 0.003539474 -0.007407435 0.000895781 0.000008893 -0.001257968 0.000837901 0.000655968 0.000504125 -0.005845116 -0.003596041 -0.000681597 0.000794208 0.001792755 0.006477751 0.005386814 -0.003727203 -0.002377161 0.000546771 -0.000376491 -0.000354830 0.022696914 0.004786856 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -893.381572960076 -893.381631368753 -0.000058408677 -893.381789512489 -0.000158143736 -893.381786513474 0.000002999015 -893.381790203041 -0.000003689567 -893.381790254246 -0.000000051205 -893.381790270821 -0.000000016575 -893.381790275089 -0.000000004268 -893.381790275136 -0.000000000047 -893.381790275146 -0.000000000010 -893.381790275 10 8.884098674993e+02 -5.208884412756e+03 1.859680949245e+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 V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.788621 -9.963668 -9.913122 -9.903645 -9.902504 -9.897517 -9.897350 -9.895868 -9.894871 -9.894288 -9.894213 -9.892937 -9.892573 -9.891731 -9.891455 -9.890445 -9.889707 -9.887613 -9.886548 -9.884522 -9.881048 -9.880942 -0.965435 -0.773715 -0.736362 -0.728599 -0.719483 -0.705671 -0.690083 -0.670836 -0.666568 -0.650149 -0.626096 -0.601371 -0.576198 -0.559204 -0.548842 -0.523234 -0.517780 -0.512367 -0.506673 -0.491211 -0.482901 -0.480285 -0.442858 -0.425358 -0.416270 -0.410809 -0.404653 -0.396259 -0.388829 -0.383256 -0.379460 -0.378518 -0.373409 -0.364259 -0.358724 -0.355921 -0.348802 -0.344520 -0.338967 -0.335954 -0.327053 -0.320544 -0.315799 -0.313406 -0.305544 -0.297874 -0.293976 -0.292955 -0.291638 -0.288178 -0.284911 -0.280359 -0.278859 -0.276575 -0.274951 -0.269857 -0.263762 -0.216797 -0.207716 -0.203425 -0.191530 -0.033675 -0.021482 -0.019674 0.002032 0.034465 0.084404 0.085824 0.087377 0.093979 0.096796 0.100075 0.103289 0.108675 0.111945 0.117896 0.126209 0.127228 0.131914 0.133846 0.139569 0.141872 0.145197 0.150056 0.152572 0.153553 0.158585 0.159231 0.161101 0.165610 0.167465 0.171287 0.174438 0.176172 0.177669 0.187928 0.188511 0.193373 0.194018 0.195896 0.200475 0.207724 0.208232 0.212890 0.215415 0.221941 0.224888 0.234160 0.239862 0.241386 0.245869 0.250063 0.260468 0.262645 0.268530 0.273378 0.278027 0.280657 0.285141 0.289607 0.296885 0.300160 0.304842 0.306496 0.310193 0.313144 0.320532 0.323530 0.329338 0.330153 0.337968 0.347850 0.354021 0.355861 0.360666 0.361557 0.364641 0.370760 0.372477 0.378039 0.379934 0.382419 0.387509 0.400656 0.403770 0.405487 0.412912 0.417254 0.417385 0.422881 0.427846 0.431145 0.441129 0.443284 0.460146 0.462506 0.469313 0.477628 0.486563 0.489638 0.494268 0.504049 0.510112 0.517895 0.525615 0.535591 0.541203 0.551469 0.552912 0.557293 0.574776 0.578681 0.585825 0.624714 0.634402 0.635334 0.640873 0.646460 0.655990 0.661332 0.692721 0.699710 0.713057 0.752450 0.766635 0.781509 0.806046 0.830071 0.847638 0.858851 0.872334 0.880253 0.897438 0.910353 0.923996 0.924818 0.938706 0.954716 0.958973 0.971297 0.988409 0.995482 0.999352 1.007464 1.016622 1.021192 1.028376 1.044458 1.057096 1.061559 1.068319 1.081035 1.085780 1.088464 1.096309 1.113551 1.124663 1.140938 1.142108 1.148040 1.157591 1.168022 1.175730 1.185167 1.211588 1.224406 1.239906 1.264992 1.274773 1.309109 1.320552 1.336407 1.347621 1.373292 1.388401 1.407099 1.415577 1.464876 1.535259 1.719043 22.324078 22.396472 22.451725 22.509667 22.537854 22.540072 22.560504 22.584988 22.616222 22.629130 22.648401 22.658072 22.665756 22.670363 22.681209 22.686537 22.689840 22.696904 22.714430 22.753665 22.782656 41.522263 29.117030 15.957180 15.955787 15.956049 15.953922 15.957264 15.954830 15.956849 15.956499 15.956464 15.954954 15.956900 15.956942 15.957746 15.957901 15.959143 15.958054 15.958429 15.958098 15.958100 15.957965 15.957765 2.581279 1.519234 1.403813 1.368248 1.401110 1.405539 1.452882 1.515128 1.698793 1.479563 1.482324 1.483220 1.503546 1.567663 1.532185 1.445280 1.443036 1.212500 1.299007 1.073102 1.211330 1.494036 1.165810 0.990764 1.101099 1.008330 1.087536 1.024660 1.078535 1.281392 1.066633 1.065703 1.205082 1.149192 1.057174 1.140538 1.183468 1.256549 1.282300 1.206257 1.658729 1.173791 1.312011 1.242127 1.318834 1.204550 1.291909 1.546290 1.275932 1.179553 1.255877 1.102505 1.387127 1.116360 1.185750 1.057213 1.510454 1.214238 1.180049 1.241060 1.612865 1.411247 1.600508 1.350664 1.440241 1.442571 0.999796 1.153536 0.972972 1.094425 1.129734 1.402478 0.987443 1.121557 1.126438 1.093572 1.131664 1.057903 1.028252 1.230008 1.024039 1.178764 1.075169 1.203774 1.257837 1.163380 1.190628 1.251228 1.236849 1.381649 1.321308 1.247352 1.083467 1.272788 1.007715 1.084012 1.348903 1.177788 1.260800 1.175957 1.449087 1.422432 1.159280 1.304609 1.369675 1.413344 1.482044 1.275211 1.337361 1.268811 1.318392 1.224034 1.288724 1.320211 1.284425 1.319156 1.212883 1.320365 1.357048 1.279576 1.474880 1.326668 1.243373 1.128149 1.217204 1.293871 1.274803 1.494234 1.629444 1.459033 1.607140 1.637884 1.576743 1.433383 1.842603 1.718636 1.822295 1.599850 1.435793 1.704835 1.712872 1.755865 1.575152 1.824526 1.863470 1.825952 1.993213 2.064072 1.922231 1.886067 2.035458 1.793748 1.895842 2.044308 2.238389 1.914694 2.203892 1.664552 2.374462 2.087758 1.951659 2.137874 2.183873 1.939717 1.942848 1.705466 2.063356 1.934272 1.738189 1.896473 1.978061 1.854164 2.120817 2.922509 3.020404 2.806064 2.007812 1.914857 2.286146 2.044002 2.185045 2.473365 2.406018 2.491326 2.267264 2.173704 2.483226 2.973899 2.911429 2.952781 2.972561 2.893252 2.926364 2.904862 2.939314 2.951000 2.960597 2.988904 3.027998 2.972527 3.055988 3.066844 2.787189 2.812489 3.033781 2.997465 2.723331 2.819623 2.772448 2.826429 2.731213 2.604504 2.627187 2.897107 2.547839 2.573442 2.609041 2.645276 2.610817 2.690750 2.660333 2.567961 2.568801 2.603584 2.692280 2.666110 2.626569 2.670388 2.711669 2.766382 2.733327 2.767908 2.774278 2.725017 2.760768 2.766587 2.742120 2.869013 2.846363 5.083691 57.407153 57.404233 57.400618 57.415430 57.409205 57.410768 57.411871 57.414999 57.410187 57.403918 57.395442 57.395708 57.374987 57.390207 57.381572 57.378316 57.391097 57.376235 57.386209 57.400978 57.382645 105.845630 8.884098674993D+02 PT5814S 2018-01-17T08:56:02.000+01:00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 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 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 1.13226 0.85948 0.94598 0.89004 1.17889 1.22551 1.06943 0.40380 0.43798 0.29232 1.17429 0.81420 0.72380 0.61351 0.87218 0.88586 0.90419 0.06468 0.13949 0.18989 1.17429 0.81420 0.72377 0.61341 0.86871 0.88851 0.90533 0.06080 0.13961 0.18680 1.17428 0.81421 0.72430 0.61078 0.86889 0.89174 0.90318 0.05770 0.14244 0.18573 1.17430 0.81418 0.72629 0.61236 0.86870 0.88137 0.90723 0.07645 0.13455 0.20488 1.17430 0.81421 0.72416 0.62059 0.86262 0.89063 0.90509 0.06291 0.16206 0.19097 1.17424 0.81414 0.72101 0.69112 0.87322 0.89516 0.91778 0.08489 0.17077 0.23516 1.17427 0.81418 0.72477 0.64893 0.87375 0.89715 0.90520 0.10856 0.15589 0.17831 1.17440 0.81390 0.75985 0.36852 0.91218 0.79701 0.87763 -0.17863 0.06159 -0.16923 1.17443 0.81406 0.75635 0.46727 0.83058 0.86016 0.90779 0.15267 0.09766 0.12918 1.17425 0.81404 0.74047 0.54586 0.90348 0.85732 0.90673 0.15434 0.28223 0.25178 1.17432 0.81406 0.74697 0.53977 0.91268 0.83111 0.90008 0.08654 0.23455 0.22543 1.17443 0.81408 0.75685 0.46370 0.82921 0.85828 0.91141 0.15178 0.09723 0.12558 1.17424 0.81418 0.72723 0.66791 0.91336 0.88116 0.90006 0.20227 0.10175 0.14913 1.17444 0.81397 0.77920 0.28576 0.93937 0.81911 0.78619 -0.05354 0.11763 0.01668 1.17440 0.81411 0.75666 0.50168 0.92741 0.80165 0.88812 0.02876 0.21015 0.08526 1.17430 0.81412 0.74800 0.54486 0.93291 0.82824 0.88758 0.16528 0.19767 0.09906 1.17444 0.81408 0.75717 0.46600 0.77480 0.90966 0.91275 0.22973 0.02205 0.12079 1.17427 0.81421 0.72778 0.63036 0.87938 0.89111 0.90551 0.12599 0.11829 0.16886 1.17443 0.81407 0.75594 0.46737 0.77573 0.91244 0.91130 0.22998 0.02511 0.12390 1.17430 0.81430 0.72678 0.59220 0.87676 0.87729 0.90341 0.13125 0.08215 0.16965 1.17423 0.81434 0.72664 0.67321 0.92269 0.88682 0.91013 0.22921 0.15638 0.20845 0.51518 0.28914 0.51520 0.28906 0.51510 0.28700 0.51517 0.28676 0.51513 0.29276 0.51368 0.26611 0.51434 0.26766 0.51490 0.27151 0.51556 0.28966 0.51579 0.27972 0.51373 0.28118 0.51295 0.27597 0.51336 0.28280 0.51126 0.28178 0.52057 0.24527 0.51981 0.24264 0.52046 0.24076 0.52110 0.24659 0.51215 0.27845 0.50640 0.28467 0.51928 0.25548 0.51448 0.22857 0.52096 0.24701 0.51061 0.29390 0.51369 0.28492 0.52085 0.24517 0.51536 0.29008 0.51343 0.27452 0.51544 0.26548 0.51507 0.27075 0.51474 0.27341 0.48556 0.16307 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 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 H H H H H H -0.435687 -0.382096 -0.375435 -0.373255 -0.400303 -0.407543 -0.577479 -0.481009 0.582778 -0.190160 -0.630518 -0.465501 -0.182566 -0.531276 0.321185 -0.188203 -0.392024 -0.181459 -0.435778 -0.190278 -0.348087 -0.702093 0.195681 0.195736 0.197904 0.198067 0.192109 0.220212 0.217994 0.213585 0.194786 0.204488 0.205086 0.211081 0.203834 0.206956 0.234160 0.237552 0.238776 0.232306 0.209405 0.208926 0.225245 0.256946 0.232033 0.195486 0.201393 0.233976 0.194551 0.212047 0.219078 0.214179 0.211845 0.351368 0.00000 -9.89752 -9.89735 -9.89587 -9.89487 -9.89429 -9.89421 -9.89294 -9.89257 -9.89173 -9.89146 -9.89044 -9.88971 -9.88761 -9.88655 -9.88452 -9.88105 -9.88094 -0.96544 -0.77371 -0.73636 -0.72860 -0.71948 -0.70567 -0.69008 -0.67084 -0.66657 -0.65015 -0.62610 -0.60137 -0.57620 -0.55920 -0.54884 -0.52323 -0.51778 -0.51237 -0.50667 -0.49121 -0.48290 -0.48029 -0.44286 -0.42536 -0.41627 -0.41081 -0.40465 -0.39626 -0.38883 -0.38326 -0.37946 -0.37852 -0.37341 -0.36426 -0.35872 -0.35592 -0.34880 -0.34452 -0.33897 -0.33595 -0.32705 -0.32054 -0.31580 -0.31341 -0.30554 -0.29787 -0.29398 -0.29296 -0.29164 -0.28818 -0.28491 -0.28036 -0.27886 -0.27658 -0.27495 -0.26986 -0.26376 -0.21680 -0.20772 -0.20343 -0.19153 -0.03368 -0.02148 -0.01967 0.00203 0.03447 0.08440 0.08582 0.08738 0.09398 0.09680 0.10008 0.10329 0.10868 0.11194 0.11790 0.12621 0.12723 0.13191 0.13385 0.13957 0.14187 0.14520 0.15006 0.15257 0.15355 0.15858 0.15923 0.16110 0.16561 0.16747 0.17129 0.17444 0.17617 0.17767 0.18793 0.18851 0.19337 0.19402 0.19590 0.20047 0.20772 0.20823 0.21289 0.21542 0.22194 0.22489 0.23416 0.23986 0.24139 0.24587 0.25006 0.26047 0.26264 0.26853 0.27338 0.27803 0.28066 0.28514 0.28961 0.29688 0.30016 0.30484 0.30650 0.31019 0.31314 0.32053 0.32353 0.32934 0.33015 0.33797 0.34785 0.35402 0.35586 0.36067 0.36156 0.36464 0.37076 0.37248 0.37804 0.37993 0.38242 0.38751 0.40066 0.40377 0.40549 0.41291 0.41725 0.41739 0.42288 0.42785 0.43115 0.44113 0.44328 0.46015 0.46251 0.46931 0.47763 0.48656 0.48964 0.49427 0.50405 0.51011 0.51789 0.52562 0.53559 0.54120 0.55147 0.55291 0.55729 0.57478 0.57868 0.58583 0.62471 0.63440 0.63533 0.64087 0.64646 0.65599 0.66133 0.69272 0.69971 0.71306 0.75245 0.76663 0.78151 0.80605 0.83007 0.84764 0.85885 0.87233 0.88025 0.89744 0.91035 0.92400 0.92482 0.93871 0.95472 0.95897 0.97130 0.98841 0.99548 0.99935 1.00746 1.01662 1.02119 1.02838 1.04446 1.05710 1.06156 1.06832 1.08103 1.08578 1.08846 1.09631 1.11355 1.12466 1.14094 1.14211 1.14804 1.15759 1.16802 1.17573 1.18517 1.21159 1.22441 1.23991 1.26499 1.27477 1.30911 1.32055 1.33641 1.34762 1.37329 1.38840 1.40710 1.41558 1.46488 1.53526 1.71904 22.32408 22.39647 22.45172 22.50967 22.53785 22.54007 22.56050 22.58499 22.61622 22.62913 22.64840 22.65807 22.66576 22.67036 22.68121 22.68654 22.68984 22.69690 22.71443 22.75367 22.78266 41.52226 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 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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 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 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 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 1.13231 0.85944 0.94859 0.90041 1.16268 1.19437 1.09547 0.39554 0.41675 0.33701 1.17431 0.81421 0.72331 0.62109 0.86712 0.88553 0.89880 0.06923 0.14136 0.17892 1.17431 0.81422 0.72353 0.61960 0.86304 0.88880 0.90023 0.06473 0.14161 0.17443 1.17430 0.81422 0.72375 0.61811 0.86403 0.89478 0.89619 0.06448 0.14740 0.17157 1.17433 0.81419 0.72585 0.61818 0.86339 0.88072 0.90194 0.08016 0.14083 0.19138 1.17433 0.81422 0.72441 0.62564 0.85331 0.89073 0.90078 0.06463 0.15920 0.18303 1.17426 0.81415 0.72077 0.69679 0.86335 0.89606 0.91418 0.08713 0.17812 0.22212 1.17429 0.81420 0.72437 0.66114 0.86331 0.88932 0.91127 0.10012 0.15116 0.18639 1.17444 0.81394 0.75876 0.38963 0.90568 0.80671 0.85448 -0.17608 0.02657 -0.12228 1.17448 0.81410 0.75653 0.47298 0.80507 0.85597 0.91214 0.17487 0.08767 0.12299 1.17430 0.81406 0.74037 0.56391 0.89723 0.85818 0.88634 0.14043 0.27652 0.24690 1.17436 0.81408 0.74715 0.55637 0.90706 0.83239 0.88274 0.07637 0.23139 0.22733 1.17449 0.81412 0.75709 0.47368 0.80691 0.84963 0.91467 0.16564 0.09478 0.11974 1.17426 0.81420 0.72617 0.68533 0.90412 0.86538 0.91209 0.18468 0.09378 0.16998 1.17448 0.81400 0.77609 0.31218 0.93371 0.80913 0.77868 -0.05242 0.10325 0.04422 1.17443 0.81414 0.75629 0.51326 0.92217 0.81310 0.86533 0.03343 0.19559 0.10541 1.17434 0.81414 0.74816 0.55582 0.93020 0.82997 0.87018 0.15767 0.17860 0.11426 1.17449 0.81412 0.75695 0.47817 0.77878 0.87774 0.91346 0.21263 0.04963 0.12115 1.17430 0.81423 0.72720 0.64097 0.86812 0.88783 0.90851 0.10333 0.13099 0.17487 1.17448 0.81410 0.75669 0.47279 0.77738 0.88396 0.91258 0.22001 0.04542 0.11942 1.17433 0.81431 0.72687 0.59947 0.85942 0.87813 0.90644 0.10422 0.10215 0.18242 1.17426 0.81437 0.72529 0.68371 0.91300 0.87674 0.90979 0.22120 0.15147 0.21780 0.51364 0.29642 0.51367 0.29493 0.51357 0.29343 0.51365 0.29501 0.51351 0.30125 0.51272 0.26958 0.51377 0.27395 0.51402 0.27757 0.51391 0.29254 0.51443 0.28503 0.51348 0.28364 0.51295 0.28054 0.51312 0.28592 0.51121 0.28405 0.51568 0.26436 0.51371 0.26223 0.51609 0.25107 0.51577 0.26412 0.51273 0.28221 0.50750 0.28425 0.51627 0.26050 0.51136 0.23781 0.51580 0.26311 0.51010 0.29754 0.51336 0.28630 0.51580 0.26386 0.51441 0.29058 0.51351 0.27540 0.51123 0.27275 0.51094 0.27770 0.51057 0.28079 0.48548 0.16368 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 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 H H H H H H -0.442573 -0.373865 -0.364500 -0.368826 -0.390977 -0.390285 -0.566942 -0.475578 0.568138 -0.176800 -0.598249 -0.449243 -0.170734 -0.529992 0.306661 -0.193147 -0.373341 -0.177129 -0.430351 -0.176829 -0.347741 -0.687638 0.189936 0.191399 0.193003 0.191343 0.185244 0.217697 0.212284 0.208415 0.193551 0.200543 0.202879 0.206506 0.200963 0.204740 0.219959 0.224062 0.232847 0.220115 0.205055 0.208250 0.223230 0.250831 0.221089 0.192359 0.200337 0.220337 0.195008 0.211089 0.216018 0.211369 0.208645 0.350844 0.00000 7.96087873e-01 -9.84983288e-02 -3.11357898e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.0235 -0.2504 -0.0791 2.0404 -160.8070 -133.1282 -129.9897 -2.6986 -2.3309 6.5444 -19.4987 8.1801 11.3186 -2.6986 -2.3309 6.5444 69.1202 -0.4217 -17.6714 -14.6595 34.3021 43.0365 -6.7360 -2.8258 -12.3937 -26.0214 -18863.4417 -4520.0202 -621.7914 -184.1271 -337.0624 224.1127 -5.0185 64.3565 -13.8433 -3745.7803 -2972.0418 -834.2622 123.3909 33.6919 90.8203 0 -893.3817903 5.04E-9 4.152E-6 -14.496803,6.0817191,8.4150839,-2.0063141,-1.7330042,4.8656092 C01 [X(C21H32O1)] 0.7960879 -0.0984983 -0.0311358 @ -0.000011153 -0.000011157 -0.000015560 -0.000003513 -0.000002230 0.000000767 0.000000849 0.000002740 -0.000000849 0.000002365 -0.000000994 -0.000000433 0.000004507 0.000003521 -0.000003026 -0.000000968 -0.000002898 -0.000000991 -0.000007455 -0.000004361 0.000000787 0.000002150 0.000001442 0.000001882 0.000007503 -0.000004437 -0.000000612 0.000000352 0.000007366 -0.000005943 0.000001444 0.000000489 0.000000400 -0.000008905 -0.000000018 -0.000001102 0.000003903 -0.000010625 -0.000001184 -0.000015421 0.000000992 0.000008563 0.000006000 0.000011912 0.000020698 0.000005368 0.000001919 0.000003833 0.000001062 -0.000008455 -0.000010298 0.000004769 0.000006368 0.000002353 -0.000002277 -0.000004112 0.000000436 0.000003400 -0.000004089 -0.000000537 0.000005357 0.000007687 -0.000001196 -0.000000424 -0.000003409 0.000001213 -0.000001301 0.000001347 -0.000001242 0.000000150 -0.000000266 -0.000000767 0.000001574 -0.000002017 -0.000001187 -0.000001261 0.000000294 0.000000643 -0.000001971 0.000000864 0.000000704 -0.000001639 -0.000001083 -0.000001680 -0.000001384 0.000001058 -0.000000754 -0.000000155 -0.000001891 0.000000330 -0.000002062 0.000000470 -0.000001327 0.000001136 0.000001147 -0.000000774 0.000001353 -0.000000640 -0.000001055 -0.000000118 0.000002416 0.000000157 0.000001260 0.000002209 0.000001010 -0.000004730 -0.000001802 -0.000002598 0.000005493 -0.000000452 -0.000001692 0.000000622 -0.000001402 0.000000092 0.000001724 -0.000000282 0.000001180 -0.000002308 0.000003505 0.000001097 -0.000001856 0.000001940 -0.000002805 0.000005830 0.000000960 -0.000005705 -0.000000917 -0.000001047 -0.000000563 -0.000000856 -0.000000401 0.000001331 -0.000006567 -0.000000848 0.000000979 0.000002714 -0.000000333 0.000002567 0.000000195 0.000001651 0.000003000 -0.000002020 0.000003707 0.000000097 0.000000041 -0.000000815 -0.000000178 -0.000000199 0.000000532 0.000000469 0.000000969 0.000002417 0.000002339 0.000001271 -0.000000031 0.000003360 0.000002689 0.000001579 0.000000872 0.000003410 -0.000000433 0.000002899 268.22409999999985 AuxInfo=1/0/N:22,21,19,20,18,14,13,10,8,6,4,2,3,5,16,7,12,17,11,9,15,1/CRV:4.3,5.3,7.3,8.3,15.3,17.3,18.3,19.3,20.3,21.3/rA:54OCCCCCCCC3C3C3C3C3CC3C3C3C3CC3CCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s3;s4;s5;s6;s7;s8;s9;s9;s10;s13;s1s11;s12;s15s16;s14;;s18s19;s19;s21;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s10;s11;s12;s13;s14;s14;s16;s17;s18;s19;s19;s20;s21;s21;s22;s22;s22;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2023 CBGUSER 000242469 EM64L-G09RevD.01 17-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 156 C1[X(C21H32O)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 268.22409999999985 0 1 AuxInfo=1/0/N:22,21,19,20,18,14,13,10,8,6,4,2,3,5,16,7,12,17,11,9,15,1/CRV:4.3,5.3,7.3,8.3,15.3,17.3,18.3,19.3,20.3,21.3/rA:54OCCCCCCCC3C3C3C3C3CC3C3C3C3CC3CCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s3;s4;s5;s6;s7;s8;s9;s9;s10;s13;s1s11;s12;s15s16;s14;;s18s19;s19;s21;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s10;s11;s12;s13;s14;s14;s16;s17;s18;s19;s19;s20;s21;s21;s22;s22;s22;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-24236.inp" -scrdir="/scratch/" chk=000242469-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 000242469 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 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 1 1 1 1 1 1 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 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 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 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| 0.000142 0.000030 0.087809 0.023476 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -5.338954e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1567.4118100427 284 656 284 83 83 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 C21H32O 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 0 268.22409999999985 AuxInfo=1/0/N:22,21,19,20,18,14,13,10,8,6,4,2,3,5,16,7,12,17,11,9,15,1/CRV:4.3,5.3,7.3,8.3,15.3,17.3,18.3,19.3,20.3,21.3/rA:54OCCCCCCCC3C3C3C3C3CC3C3C3C3CC3CCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s3;s4;s5;s6;s7;s8;s9;s9;s10;s13;s1s11;s12;s15s16;s14;;s18s19;s19;s21;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s10;s11;s12;s13;s14;s14;s16;s17;s18;s19;s19;s20;s21;s21;s22;s22;s22;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2902719 0.0756131 0.0628067 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= 14565 LenP2D= 42955. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 284 RedAO= T EigKep= 8.34D-04 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= 271 271 271 271 271 MxSgAt= 54 MxSgA2= 54. 1 Closed 1 0 1 -892.872369408813 -893.045843946932 -0.173474538119 -893.367418051171 -0.321574104240 -893.367415930152 0.000002121020 -893.380781694188 -0.013365764037 -893.381501920406 -0.000720226217 -893.381546517392 -0.000044596986 -893.381554558509 -0.000008041117 -893.381779476590 -0.000224918082 -893.381779299366 0.000000177224 -893.381779725075 -0.000000425709 -893.381779769779 -0.000000044704 -893.381779783525 -0.000000013746 -893.381779784461 -0.000000000936 -893.381779784545 -0.000000000084 -893.381779784551 -0.000000000006 -893.381779785 16 8.884098973062e+02 -5.208884448146e+03 1.859680961013e+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=830520843. 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= 1.67D-14 1.00D-09 XBig12= 3.24D+02 8.91D+00. AX will form 162 AO Fock derivatives at one time. 162 vectors produced by pass 1 Test12= 1.67D-14 1.00D-09 XBig12= 9.23D+01 2.37D+00. 162 vectors produced by pass 2 Test12= 1.67D-14 1.00D-09 XBig12= 2.88D-01 4.36D-02. 161 vectors produced by pass 3 Test12= 1.67D-14 1.00D-09 XBig12= 7.31D-05 1.17D-03. 70 vectors produced by pass 4 Test12= 1.67D-14 1.00D-09 XBig12= 1.37D-08 1.64D-05. 3 vectors produced by pass 5 Test12= 1.67D-14 1.00D-09 XBig12= 1.24D-12 9.64D-08. 1 vectors produced by pass 6 Test12= 1.67D-14 1.00D-09 XBig12= 7.34D-16 1.56D-09. InvSVY: IOpt=1 It= 1 EMax= 3.20D-14 Solved reduced A of dimension 721 with 165 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 232.87 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 270.627 -7.925 235.988 -9.648 19.118 192.010 400.764 9.348 374.103 -35.710 63.724 371.630 (Enter /mnt/data/applications/G09/g09/l716.exe) PT4691.600S 2018-01-17T09:15:50.000+01:00 -18.78862 -9.96366 -9.91312 -9.90364 -9.90250 -9.89752 -9.89735 -9.89587 -9.89487 -9.89429 -9.89421 -9.89293 -9.89258 -9.89173 -9.89145 -9.89044 -9.88971 -9.88761 -9.88655 -9.88453 -9.88105 -9.88094 -0.96543 -0.77371 -0.73636 -0.72860 -0.71948 -0.70567 -0.69008 -0.67084 -0.66657 -0.65015 -0.62610 -0.60137 -0.57620 -0.55920 -0.54884 -0.52323 -0.51778 -0.51237 -0.50667 -0.49121 -0.48290 -0.48028 -0.44286 -0.42536 -0.41627 -0.41081 -0.40465 -0.39626 -0.38883 -0.38325 -0.37946 -0.37852 -0.37341 -0.36426 -0.35873 -0.35592 -0.34880 -0.34452 -0.33897 -0.33595 -0.32705 -0.32054 -0.31580 -0.31341 -0.30554 -0.29787 -0.29397 -0.29295 -0.29164 -0.28818 -0.28491 -0.28036 -0.27886 -0.27658 -0.27495 -0.26986 -0.26376 -0.21680 -0.20772 -0.20343 -0.19153 -0.03367 -0.02148 -0.01968 0.00203 0.03447 0.08440 0.08582 0.08738 0.09398 0.09679 0.10007 0.10330 0.10867 0.11194 0.11789 0.12621 0.12722 0.13191 0.13385 0.13957 0.14187 0.14520 0.15005 0.15257 0.15355 0.15858 0.15923 0.16110 0.16561 0.16747 0.17129 0.17443 0.17617 0.17767 0.18793 0.18851 0.19337 0.19402 0.19589 0.20047 0.20772 0.20823 0.21289 0.21541 0.22194 0.22488 0.23416 0.23986 0.24138 0.24586 0.25006 0.26047 0.26265 0.26853 0.27338 0.27803 0.28066 0.28514 0.28961 0.29689 0.30016 0.30484 0.30650 0.31019 0.31315 0.32053 0.32353 0.32934 0.33015 0.33797 0.34785 0.35402 0.35587 0.36067 0.36156 0.36464 0.37076 0.37248 0.37804 0.37993 0.38243 0.38751 0.40066 0.40379 0.40550 0.41291 0.41726 0.41740 0.42287 0.42785 0.43115 0.44113 0.44328 0.46014 0.46250 0.46931 0.47762 0.48656 0.48964 0.49426 0.50404 0.51011 0.51790 0.52561 0.53559 0.54120 0.55147 0.55291 0.55730 0.57478 0.57869 0.58583 0.62471 0.63441 0.63534 0.64088 0.64646 0.65599 0.66135 0.69272 0.69971 0.71306 0.75245 0.76663 0.78150 0.80605 0.83007 0.84764 0.85885 0.87233 0.88025 0.89744 0.91035 0.92399 0.92482 0.93871 0.95472 0.95897 0.97130 0.98841 0.99548 0.99935 1.00746 1.01662 1.02119 1.02838 1.04446 1.05709 1.06156 1.06832 1.08104 1.08578 1.08847 1.09631 1.11355 1.12466 1.14094 1.14210 1.14804 1.15759 1.16802 1.17572 1.18516 1.21158 1.22440 1.23991 1.26499 1.27477 1.30910 1.32055 1.33640 1.34762 1.37329 1.38839 1.40710 1.41558 1.46488 1.53526 1.71906 22.32408 22.39647 22.45172 22.50966 22.53786 22.54007 22.56051 22.58499 22.61622 22.62913 22.64840 22.65807 22.66576 22.67036 22.68121 22.68654 22.68984 22.69690 22.71443 22.75367 22.78266 41.52227 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 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 H H H H H H -0.442581 -0.373876 -0.364522 -0.368846 -0.390965 -0.390320 -0.566964 -0.475578 0.568193 -0.176810 -0.598286 -0.449245 -0.170785 -0.529927 0.306686 -0.193181 -0.373313 -0.177158 -0.430246 -0.176878 -0.347629 -0.687739 0.189942 0.191401 0.193010 0.191346 0.185244 0.217716 0.212281 0.208411 0.193559 0.200556 0.202877 0.206506 0.200960 0.204746 0.219985 0.224072 0.232841 0.220138 0.205045 0.208236 0.223237 0.250827 0.221090 0.192332 0.200315 0.220342 0.194980 0.211061 0.216029 0.211384 0.208661 0.350841 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 C C C C C C C C C C C C C C C C C C C C C -0.091740 0.007468 0.019834 0.034115 0.029727 0.003796 -0.157581 -0.069873 0.568193 0.043175 -0.374215 -0.216405 0.049353 -0.116646 0.306686 0.030056 -0.122487 0.043932 -0.037599 0.043464 0.058412 -0.051666 0.00000 7.98751313e-01 7.53352841e-02 2.88282466e-02 2.70627036e+02 -7.92528367e+00 2.35987709e+02 -9.64829453e+00 1.91178813e+01 1.92009571e+02 -1.8998 -0.0004 0.0007 0.0008 2.8599 7.4025 8.8211 11.1395 19.4608 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 6.8726 10.0557 19.2359 22.4024 28.0560 41.7502 57.1994 67.5832 76.1802 78.6432 99.6689 107.2646 127.4841 133.7086 150.7537 167.4332 194.4304 200.0947 215.8934 223.1253 230.7781 258.2639 284.0977 289.1771 312.0951 337.8583 350.7667 384.5579 406.6221 421.5384 423.9905 452.8863 481.6748 498.0496 516.2020 531.2431 559.7922 621.1201 696.4697 722.6474 735.7333 739.4235 739.7283 767.6731 780.8033 793.5714 797.5353 846.0411 853.2426 855.8386 867.2779 885.1633 890.0755 918.8066 926.8521 941.0246 965.3278 972.1425 977.3563 982.9458 984.9522 994.0676 1002.3604 1015.1159 1039.1681 1045.5990 1058.1996 1064.9978 1072.3669 1076.1006 1078.9717 1091.7912 1096.2071 1101.9728 1116.6869 1135.6029 1160.7547 1171.0933 1175.5895 1178.7400 1193.4613 1212.7206 1222.7413 1230.0494 1248.5892 1256.4848 1267.8221 1268.6566 1277.0431 1277.9907 1283.1630 1289.0258 1289.8638 1294.1232 1297.2936 1300.7492 1312.3187 1318.3544 1321.0892 1336.5808 1339.0346 1347.1280 1352.5246 1358.2780 1387.2498 1392.9851 1440.9726 1451.7549 1458.0060 1460.4832 1461.1844 1461.9619 1465.2935 1471.3362 1473.1234 1477.1252 1481.7024 1485.7749 1487.9954 1492.9349 1610.3519 1614.2757 1680.8869 1688.2985 2938.6021 2949.4314 2951.5594 2952.3181 2953.6398 2960.0828 2965.8224 2968.8209 2971.8139 2975.1656 2978.6345 2985.9157 2998.8214 3008.1336 3008.2241 3018.0395 3023.5167 3028.9621 3033.7687 3038.8125 3049.1130 3062.1521 3063.6940 3069.7232 3071.7434 3072.5253 3079.7421 3096.2580 3123.9005 3146.0301 3173.8050 3581.1516 4.7027 4.2065 4.3141 3.4094 3.9529 4.0376 2.4790 1.8847 2.0206 2.7594 2.9353 3.2355 2.2482 1.9315 2.0403 2.6150 3.2871 2.9690 2.7457 3.9294 1.1247 3.1137 2.8144 2.8276 2.6536 3.5044 1.1247 3.3209 3.1189 2.4476 3.1145 2.9140 2.7128 2.3192 7.4308 2.7346 4.3826 4.7500 2.1441 1.0715 1.1219 2.0030 1.6242 1.2854 1.5582 1.4699 1.4742 1.7616 1.5966 1.4696 1.5024 1.7776 1.4133 1.9741 2.5785 1.8411 1.3725 1.3305 1.2774 1.5538 6.0297 1.6894 3.2049 1.8979 2.4756 3.0150 2.7569 1.5771 1.9062 2.4162 2.4802 2.1893 2.0952 1.4051 1.8797 1.5299 2.1438 1.0884 1.4387 1.3631 1.2924 1.4482 1.3243 1.2966 1.2876 1.3329 1.3113 1.5218 1.6579 1.1629 1.1487 1.1812 1.2939 1.1611 1.1588 1.2029 1.3819 1.3267 1.3239 1.4213 1.4580 1.5011 1.5848 1.5765 1.2132 6.7863 2.8105 1.0915 1.0930 1.0842 1.0782 1.0751 1.0733 1.0998 1.0606 1.0436 1.1033 1.0761 1.1025 2.6137 6.3339 6.4061 6.4372 6.7006 1.0652 1.0587 1.0616 1.0596 1.0596 1.0618 1.0605 1.0590 1.0363 1.0603 1.0594 1.0965 1.0977 1.0957 1.1008 1.1000 1.1021 1.0931 1.1015 1.1041 1.1046 1.0934 1.0936 1.0986 1.0961 1.0926 1.0885 1.0910 1.0871 1.0938 1.0969 1.0659 0.0001 0.0003 0.0009 0.0010 0.0018 0.0041 0.0048 0.0051 0.0069 0.0101 0.0172 0.0219 0.0215 0.0203 0.0273 0.0432 0.0732 0.0700 0.0754 0.1153 0.0353 0.1224 0.1338 0.1393 0.1523 0.2357 0.0815 0.2894 0.3038 0.2563 0.3299 0.3521 0.3708 0.3389 1.1666 0.4547 0.8092 1.0797 0.6128 0.3297 0.3578 0.6452 0.5236 0.4463 0.5597 0.5454 0.5525 0.7429 0.6849 0.6342 0.6658 0.8206 0.6597 0.9819 1.3051 0.9606 0.7535 0.7408 0.7189 0.8845 3.4465 0.9836 1.8972 1.1523 1.5751 1.9421 1.8189 1.0539 1.2915 1.6485 1.7012 1.5376 1.4834 1.0053 1.3811 1.1624 1.7018 0.8794 1.1715 1.1159 1.0846 1.2549 1.1665 1.1559 1.1827 1.2398 1.2418 1.4431 1.5930 1.1191 1.1143 1.1564 1.2684 1.1457 1.1491 1.1991 1.4022 1.3586 1.3614 1.4960 1.5403 1.6050 1.7081 1.7137 1.3756 7.7585 3.4383 1.3554 1.3689 1.3625 1.3563 1.3539 1.3578 1.4028 1.3560 1.3416 1.4272 1.3996 1.4382 3.4324 9.6776 9.8356 10.7158 11.2529 5.4196 5.4260 5.4490 5.4415 5.4465 5.4814 5.4961 5.4994 5.3922 5.5299 5.5378 5.7600 5.8163 5.8418 5.8695 5.9032 5.9358 5.9089 5.9729 6.0073 6.0509 6.0405 6.0480 6.0992 6.0935 6.0770 6.0827 6.1626 6.2503 6.3782 6.5101 8.0543 0.1218 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