Gaussian 09 GINC-KIMIK2080 CBGUSER 000262644 EM64L-G09RevD.01 7-Mar-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 276.20149999999984 0 1 AuxInfo=1/0/N:21,10,22,20,6,7,12,5,9,11,15,16,17,18,14,4,13,19,8,1,3,2/E:(11,12)(13,14)/CRV:11.3,12.3,13.3,14.3,17.3,18.3,19.3,20.1/rA:52O1OOCCCCC3CCCCC3CC3C3C3C3C3CCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s5;s6;s1s4;s7;s4;s8;s11;s9;s2s12;s13;s13;s15;s16;s3s17s18;s2;s20;s3;s4;s5;s5;s6;s6;s7;s7;s9;s9;s10;s10;s10;s11;s11;s12;s12;s14;s14;s15;s16;s17;s18;s20;s20;s21;s21;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-1833.inp" -scrdir="/scratch/" chk=000262644.chk nprocshared=4 mem=3GB #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 000262644 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 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 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 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 2 2 3 3 4 4 4 4 5 5 5 6 6 6 7 7 7 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 14 14 15 15 16 16 17 17 18 18 20 20 20 21 21 21 22 22 22 8 14 20 19 22 5 8 10 23 6 24 25 7 26 27 9 28 29 11 13 30 31 32 33 34 12 35 36 14 37 38 15 16 39 40 17 41 18 42 19 43 19 44 21 45 46 47 48 49 50 51 52 1.2081 1.4468 1.4504 1.3802 1.4468 1.5397 1.5355 1.5299 1.1162 1.5339 1.1072 1.1106 1.534 1.108 1.1067 1.5371 1.1082 1.1073 1.5173 1.5039 1.1084 1.1092 1.0955 1.0958 1.1 1.5284 1.109 1.1095 1.529 1.1106 1.1108 1.3993 1.4092 1.1032 1.1034 1.4 1.0895 1.3888 1.0902 1.3982 1.0838 1.4111 1.0873 1.5189 1.1038 1.1038 1.094 1.0988 1.0987 1.0936 1.0936 1.0978 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 14 19 5 5 5 8 8 10 4 4 4 6 6 24 5 5 5 7 7 26 6 6 6 9 9 28 1 1 4 7 7 7 13 13 30 4 4 4 32 32 33 8 8 8 12 12 35 11 11 11 14 14 37 9 9 15 2 2 2 12 12 39 13 13 17 13 13 18 15 15 19 16 16 19 3 3 17 2 2 2 21 21 45 20 20 20 47 47 48 3 3 3 50 50 51 2 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 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 20 22 8 10 23 10 23 23 6 24 25 24 25 25 7 26 27 26 27 27 9 28 29 28 29 29 4 11 11 13 30 31 30 31 31 32 33 34 33 34 34 12 35 36 35 36 36 14 37 38 37 38 38 15 16 16 12 39 40 39 40 40 17 41 41 18 42 42 19 43 43 19 44 44 17 18 18 21 45 46 45 46 46 47 48 49 48 49 49 50 51 52 51 52 52 113.6488 117.7738 109.1818 111.3541 108.8712 108.263 110.4613 108.7093 112.1774 109.3408 109.3831 109.975 110.0427 105.7139 111.0975 109.9093 110.1452 109.6331 109.8465 106.085 111.4846 110.0797 110.2613 109.5832 109.6446 105.6194 122.2163 122.9077 114.8746 110.8368 110.0233 109.955 110.4777 110.2492 105.1539 111.7488 111.4023 111.1956 107.5441 107.3094 107.4151 111.972 109.4313 108.8998 110.2745 110.3281 105.7341 111.3745 110.7113 110.6392 109.7766 110.0112 104.0907 120.5363 120.0314 119.4303 103.2891 109.327 109.1053 112.5018 112.5634 109.7999 121.0057 119.9357 119.0585 120.7475 119.6544 119.5981 118.4076 119.8837 121.7087 118.6582 121.8464 119.4954 125.7078 112.5422 121.75 103.8219 109.0056 108.9996 112.4307 112.4192 109.912 111.6927 110.9052 110.9389 108.399 108.4085 106.2988 110.3686 110.367 101.7973 111.9414 110.9668 110.964 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 20 20 20 14 14 14 22 22 19 19 19 8 8 8 10 10 10 23 23 23 5 5 10 10 23 23 5 5 5 8 8 8 23 23 23 4 4 4 24 24 24 25 25 25 5 5 5 26 26 26 27 27 27 6 6 6 28 28 28 29 29 29 1 1 1 4 4 4 7 7 30 30 31 31 8 8 8 35 35 35 36 36 36 11 11 11 37 37 37 38 38 38 9 9 16 16 9 9 15 15 13 13 41 41 13 13 42 42 15 15 43 43 16 16 44 44 2 2 2 45 45 45 46 46 46 2 2 2 2 2 2 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 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 9 9 9 9 9 9 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 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 20 20 20 20 20 20 20 20 20 14 14 14 20 20 20 19 19 22 22 22 5 5 5 5 5 5 5 5 5 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 13 13 13 13 13 13 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 19 21 21 21 21 21 21 21 21 21 12 39 40 21 45 46 17 18 50 51 52 6 24 25 6 24 25 6 24 25 1 11 1 11 1 11 32 33 34 32 33 34 32 33 34 7 26 27 7 26 27 7 26 27 9 28 29 9 28 29 9 28 29 13 30 31 13 30 31 13 30 31 12 35 36 12 35 36 15 16 15 16 15 16 14 37 38 14 37 38 14 37 38 2 39 40 2 39 40 2 39 40 17 41 17 41 18 42 18 42 19 43 19 43 19 44 19 44 3 18 3 18 3 17 3 17 47 48 49 47 48 49 47 48 49 -178.7591 -58.7879 61.3032 -179.9829 -59.9604 60.0108 -0.0286 179.9752 62.1236 -62.1394 179.994 -69.3137 168.4073 53.0813 171.1964 48.9174 -66.4086 51.354 -70.925 173.7491 -59.5157 120.8858 61.8693 -117.7291 -179.2063 1.1953 -177.9991 -57.6719 62.1148 61.9664 -177.7064 -57.9196 -58.0609 62.2662 -177.947 -177.7969 60.6852 -55.8495 -55.8791 -177.397 66.0683 60.1833 -61.3346 -177.8693 -179.2626 -57.433 58.704 -57.5834 64.2462 -179.6168 58.6163 -179.5541 -63.4171 -179.5966 -57.1096 58.2513 58.2869 -179.2261 -63.8651 -57.2078 65.2792 -179.3598 3.5528 126.1382 -118.7291 -176.8518 -54.2665 60.8663 92.911 -86.5712 -29.3114 151.2064 -145.1089 35.409 -177.7117 59.8475 -55.0212 60.1838 -62.2571 -177.1258 -56.2484 -178.6893 66.442 -176.613 65.6165 -59.0756 -53.6355 -171.4059 63.9019 60.3366 -57.4339 177.874 -179.7761 0.1791 -0.2908 179.6644 179.7603 -0.1586 0.2724 -179.6465 0.1308 -179.8918 -179.8248 0.1526 -0.0951 179.9327 179.8238 -0.1483 -179.9449 0.0511 0.0782 -179.9259 179.9281 -0.0683 -0.099 179.9045 -179.7704 -58.7346 59.1583 62.5594 -176.4049 -58.5119 -62.113 58.9228 176.8157 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 282 312 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 52 52 52 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 18528 NPrTT= 92358 LenC2= 13615 LenP2D= 41049. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 280 RedAO= T EigKep= 7.14D-04 NBF= 280 NBsUse= 280 1.00D-06 EigRej= -1.00D+00 NBFU= 280 Using GEDIIS/GDIIS optimizer. local minimum Step number 23 out of a maximum of 282 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00059 0.00115 0.00231 0.00273 0.00300 0.00345 0.00370 0.00413 0.00440 0.00489 0.00562 0.00955 0.01060 0.01077 0.01501 0.01944 0.01993 0.02029 0.02069 0.02091 0.02094 0.02102 0.02115 0.02151 0.02876 0.03470 0.03471 0.03553 0.03620 0.03793 0.04007 0.04194 0.04536 0.04753 0.04785 0.04810 0.04827 0.05219 0.05263 0.05361 0.05420 0.05491 0.05555 0.05662 0.05685 0.05715 0.05795 0.05874 0.08130 0.08329 0.08367 0.08427 0.09297 0.09343 0.09903 0.10590 0.11056 0.11207 0.11928 0.12191 0.12276 0.12397 0.12957 0.13184 0.13461 0.13555 0.14560 0.15542 0.15798 0.15889 0.15982 0.16000 0.16003 0.16007 0.16013 0.16043 0.16058 0.16083 0.16242 0.16319 0.17399 0.20446 0.21237 0.21725 0.21825 0.21990 0.22038 0.22071 0.22522 0.22816 0.22917 0.23094 0.23823 0.24813 0.25017 0.25515 0.26007 0.27365 0.28081 0.28824 0.29009 0.29097 0.29154 0.29372 0.29795 0.30244 0.31253 0.31729 0.31987 0.32295 0.32461 0.32543 0.32595 0.32670 0.32704 0.32779 0.32792 0.32825 0.32914 0.32976 0.33018 0.33181 0.33247 0.33300 0.33345 0.33473 0.33712 0.33811 0.33918 0.34027 0.34194 0.34260 0.34397 0.34429 0.34619 0.34825 0.34898 0.35138 0.35821 0.38053 0.38682 0.39604 0.41241 0.41851 0.44399 0.45247 0.45823 0.47960 0.49796 0.84759 RFO step: Lambda=-1.29769061D-08. 1 2 3 0.00402213 0.00000788 0.00000000 0.00000590 0.00000001 0.00000001 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 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 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 2.38107 2.76909 2.77719 2.65874 2.76482 2.92454 2.91097 2.94346 2.09777 2.92022 2.09558 2.09252 2.91863 2.09613 2.09968 2.93662 2.09464 2.09562 2.89302 2.87541 2.09410 2.09535 2.08978 2.08801 2.08776 2.90934 2.10400 2.09752 2.89363 2.08629 2.08862 2.67305 2.68835 2.10851 2.10841 2.67494 2.07370 2.65731 2.07361 2.67538 2.06819 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2.77712 2.65873 2.76480 2.92449 2.91103 2.94354 2.09775 2.92022 2.09558 2.09251 2.91863 2.09614 2.09968 2.93663 2.09465 2.09562 2.89293 2.87539 2.09410 2.09532 2.08977 2.08801 2.08775 2.90926 2.10399 2.09756 2.89364 2.08629 2.08860 2.67308 2.68834 2.10850 2.10843 2.67492 2.07371 2.65732 2.07361 2.67540 2.06820 2.67923 2.06825 2.88819 2.10494 2.10522 2.08890 2.08561 2.08550 2.09381 2.09375 2.07882 1.96432 2.04731 1.95370 1.94067 1.91262 1.87883 1.88852 1.88748 1.98403 1.89656 1.89013 1.91057 1.90790 1.87128 1.96683 1.90839 1.91317 1.90250 1.90698 1.86306 1.96939 1.90981 1.91762 1.90473 1.90307 1.85571 2.11908 2.12938 2.03454 1.97218 1.89682 1.89023 1.91874 1.92098 1.86130 1.95800 1.91960 1.92190 1.88409 1.88793 1.89059 1.99476 1.85667 1.89538 1.92767 1.94720 1.83306 1.95040 1.91614 1.92148 1.91258 1.90564 1.85515 2.12168 2.10744 2.05370 1.87891 1.91931 1.92083 1.93546 1.93099 1.87874 2.12652 2.08149 2.07517 2.12067 2.08388 2.07861 2.08184 2.08621 2.11513 2.09099 2.12206 2.07012 2.17722 2.01332 2.09264 1.87748 1.91552 1.91608 1.93728 1.93719 1.88052 1.93050 1.92642 1.92656 1.89581 1.89578 1.88777 1.94473 1.94438 1.83599 1.91000 1.91358 1.91384 3.13771 -1.03503 1.03182 -3.13709 -1.02753 1.03632 -0.00399 3.14121 1.07385 -1.06469 -3.13708 -1.17727 2.97390 0.94668 3.00374 0.87172 -1.15550 0.91803 -1.21399 3.04198 -0.64193 2.51996 1.49588 -1.62541 -2.75126 0.41063 3.13314 -1.05280 1.02946 0.98732 3.08456 -1.11637 -1.04941 1.04783 3.13009 -3.12202 1.04250 -0.99426 -0.99777 -3.11643 1.12999 1.04713 -1.07153 -3.10830 -3.13423 -1.01001 1.02125 -1.01223 1.11200 -3.13993 1.01770 -3.14126 -1.11001 3.13532 -1.01316 1.00246 1.00823 -3.14025 -1.12464 -1.01198 1.12272 3.13834 -0.22742 1.90452 -2.41371 2.89374 -1.25750 0.70745 1.75182 -1.36000 -0.37057 2.80080 -2.41582 0.75555 3.04219 0.91630 -1.12021 0.94956 -1.17633 3.07035 -1.08229 3.07500 1.03849 3.12235 1.02207 -1.06134 -1.03290 -3.13318 1.06660 0.99244 -1.10784 3.09194 -3.11002 0.03447 0.00268 -3.13602 3.11106 -0.03687 -0.00188 3.13337 -0.00085 -3.13779 3.13786 0.00092 -0.00073 3.13633 -3.13600 0.00105 -3.13967 -0.00184 -0.00282 3.13501 3.14079 0.00262 0.00360 -3.13457 -3.13938 -1.04081 1.04519 1.04798 -3.13664 -1.05063 -1.04292 1.05565 -3.14153 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000015 0.000004 0.018142 0.004023 0.002500 0.001667 0.010000 0.006667 YES YES NO YES -1.062948e-07 Optimization completed on the basis of negligible forces. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 1 2 2 3 3 4 4 4 4 5 5 5 6 6 6 7 7 7 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 14 14 15 15 16 16 17 17 18 18 20 20 20 21 21 21 22 22 22 8 14 20 19 22 5 8 10 23 6 24 25 7 26 27 9 28 29 11 13 30 31 32 33 34 12 35 36 14 37 38 15 16 39 40 17 41 18 42 19 43 19 44 21 45 46 47 48 49 50 51 52 1.26 1.4653 1.4696 1.4069 1.4631 1.5476 1.5404 1.5576 1.1101 1.5453 1.1089 1.1073 1.5445 1.1092 1.1111 1.554 1.1084 1.109 1.5309 1.5216 1.1081 1.1088 1.1059 1.1049 1.1048 1.5396 1.1134 1.11 1.5312 1.104 1.1052 1.4145 1.4226 1.1158 1.1157 1.4155 1.0974 1.4062 1.0973 1.4157 1.0944 1.4178 1.0945 1.5284 1.1139 1.114 1.1054 1.1037 1.1036 1.108 1.108 1.1001 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 14 19 5 5 5 8 8 10 4 4 4 6 6 24 5 5 5 7 7 26 6 6 6 9 9 28 1 1 4 7 7 7 13 13 30 4 4 4 32 32 33 8 8 8 12 12 35 11 11 11 14 14 37 9 9 15 2 2 2 12 12 39 13 13 17 13 13 18 15 15 19 16 16 19 3 3 17 2 2 2 21 21 45 20 20 20 47 47 48 3 3 3 50 50 51 2 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 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 20 22 8 10 23 10 23 23 6 24 25 24 25 25 7 26 27 26 27 27 9 28 29 28 29 29 4 11 11 13 30 31 30 31 31 32 33 34 33 34 34 12 35 36 35 36 36 14 37 38 37 38 38 15 16 16 12 39 40 39 40 40 17 41 41 18 42 42 19 43 43 19 44 44 17 18 18 21 45 46 45 46 46 47 48 49 48 49 49 50 51 52 51 52 52 112.5438 117.3015 111.9437 111.1934 109.5831 107.6546 108.1977 108.1406 113.6764 108.6653 108.2963 109.4656 109.3159 107.2169 112.6901 109.3448 109.6142 109.0085 109.2603 106.745 112.8372 109.4254 109.8688 109.1371 109.0361 106.3241 121.4218 122.0037 116.5641 113.0029 108.6788 108.3031 109.9303 110.0666 106.6419 112.1875 109.9851 110.1196 107.9504 108.1659 108.3217 114.2967 106.3664 108.6055 110.4408 111.5648 105.034 111.7449 109.785 110.0913 109.5905 109.1809 106.2969 121.5642 120.748 117.6672 107.6578 109.9649 110.0568 110.8937 110.6344 107.6449 121.8418 119.2608 118.8972 121.5055 119.3992 119.0943 119.2808 119.5282 121.1905 119.8061 121.5833 118.6101 124.7456 115.3558 119.8984 107.5743 109.7489 109.78 111.0014 110.9903 107.7481 110.6084 110.3711 110.3935 108.6205 108.619 108.16 111.4245 111.404 105.1949 109.4346 109.6409 109.6549 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 20 20 20 14 14 14 22 22 19 19 19 8 8 8 10 10 10 23 23 23 5 5 10 10 23 23 5 5 5 8 8 8 23 23 23 4 4 4 24 24 24 25 25 25 5 5 5 26 26 26 27 27 27 6 6 6 28 28 28 29 29 29 1 1 1 4 4 4 7 7 30 30 31 31 8 8 8 35 35 35 36 36 36 11 11 11 37 37 37 38 38 38 9 9 16 16 9 9 15 15 13 13 41 41 13 13 42 42 15 15 43 43 16 16 44 44 2 2 2 45 45 45 46 46 2 2 2 2 2 2 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 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 9 9 9 9 9 9 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 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 20 20 20 20 20 20 20 20 14 14 14 20 20 20 19 19 22 22 22 5 5 5 5 5 5 5 5 5 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 13 13 13 13 13 13 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 19 21 21 21 21 21 21 21 21 12 39 40 21 45 46 17 18 50 51 52 6 24 25 6 24 25 6 24 25 1 11 1 11 1 11 32 33 34 32 33 34 32 33 34 7 26 27 7 26 27 7 26 27 9 28 29 9 28 29 9 28 29 13 30 31 13 30 31 13 30 31 12 35 36 12 35 36 15 16 15 16 15 16 14 37 38 14 37 38 14 37 38 2 39 40 2 39 40 2 39 40 17 41 17 41 18 42 18 42 19 43 19 43 19 44 19 44 3 18 3 18 3 17 3 17 47 48 49 47 48 49 47 48 179.7817 -59.2982 59.123 -179.7671 -58.8939 59.355 -0.2081 179.9954 61.5169 -61.0113 -179.7502 -67.4648 170.3816 54.2297 172.0777 49.9241 -66.2278 52.5807 -69.5729 174.2752 -36.7464 144.4089 85.7497 -93.095 -157.5984 23.5569 179.4926 -60.3427 58.9625 56.5349 176.6997 -63.9951 -60.1543 60.0104 179.3157 -178.86 59.7447 -56.9522 -57.1502 -178.5455 64.7575 60.0141 -61.3812 -178.0781 -179.6211 -57.906 58.4753 -58.0349 63.6802 -179.9385 58.2713 -180.0136 -63.6323 179.6588 -58.0357 57.4475 57.7809 -179.9135 -64.4303 -57.9695 64.336 179.8193 -13.205 108.9319 -138.4791 165.6324 -72.2307 40.3584 100.5724 -77.7374 -21.0303 160.6598 -138.2094 43.4808 174.1518 52.3416 -64.3458 54.271 -67.5391 175.7735 -62.1497 176.0402 59.3528 178.8116 58.4759 -60.8936 -59.2663 -179.602 61.0285 56.7845 -63.5512 177.0793 -178.2041 1.957 0.1559 -179.6831 178.2648 -2.1012 -0.1092 179.5248 -0.05 -179.7808 179.7895 0.0587 -0.0424 179.6973 -179.6775 0.0623 -179.8945 -0.1066 -0.1683 179.6196 179.9591 0.1521 0.2116 -179.5954 -179.819 -59.5858 59.9352 60.0982 -179.6686 -60.1476 -59.7047 60.5284 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 276.20149999999984 AuxInfo=1/0/N:21,10,22,20,6,7,12,5,9,11,15,16,17,18,14,4,13,19,8,1,3,2/E:(11,12)(13,14)/CRV:11.3,12.3,13.3,14.3,17.3,18.3,19.3,20.1/rA:52O1OOCCCCC3CCCCC3CC3C3C3C3C3CCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s5;s6;s1s4;s7;s4;s8;s11;s9;s2s12;s13;s13;s15;s16;s3s17s18;s2;s20;s3;s4;s5;s5;s6;s6;s7;s7;s9;s9;s10;s10;s10;s11;s11;s12;s12;s14;s14;s15;s16;s17;s18;s20;s20;s21;s21;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3996025 0.0674439 0.0601837 -9.94361 -9.93350 -9.93347 -9.90364 -9.90184 -9.89671 -9.89616 -9.89579 -9.89357 -9.89115 -9.88997 -9.88884 -9.88882 -9.88689 -9.88598 -9.88292 -9.87567 -0.97966 -0.97332 -0.93114 -0.77815 -0.74471 -0.72482 -0.71539 -0.68695 -0.68003 -0.67629 -0.65019 -0.62410 -0.61691 -0.57724 -0.55637 -0.54915 -0.53970 -0.52693 -0.51744 -0.51193 -0.47688 -0.46248 -0.44554 -0.43870 -0.43411 -0.42659 -0.41765 -0.41669 -0.41506 -0.40497 -0.39457 -0.39256 -0.38320 -0.37511 -0.37417 -0.36867 -0.36429 -0.35987 -0.34936 -0.34495 -0.33900 -0.33192 -0.32931 -0.32342 -0.31374 -0.31210 -0.31015 -0.30570 -0.30155 -0.29845 -0.28966 -0.28623 -0.28393 -0.27787 -0.27560 -0.27319 -0.25804 -0.25618 -0.22310 -0.19644 -0.19583 -0.17986 -0.05041 -0.02974 -0.01326 0.05530 0.06237 0.07052 0.08600 0.09081 0.09471 0.09594 0.09934 0.10307 0.10579 0.11126 0.11398 0.12627 0.12983 0.13434 0.14081 0.14334 0.14866 0.15225 0.15674 0.15988 0.16361 0.16537 0.16900 0.17324 0.17361 0.17514 0.17737 0.17979 0.18131 0.18937 0.19105 0.19534 0.19820 0.20187 0.20246 0.20938 0.21161 0.21295 0.21877 0.22478 0.22818 0.22962 0.23182 0.23673 0.23921 0.24193 0.24642 0.25481 0.26127 0.27622 0.27897 0.28777 0.28958 0.29330 0.29632 0.29828 0.30492 0.30716 0.31044 0.31494 0.32262 0.32751 0.33328 0.33378 0.33940 0.34514 0.35135 0.36126 0.36854 0.36966 0.37781 0.38260 0.38294 0.39464 0.39873 0.40478 0.41068 0.41972 0.43096 0.43512 0.43621 0.44322 0.44704 0.45582 0.45814 0.46523 0.47296 0.47855 0.48698 0.49414 0.50478 0.51102 0.51661 0.52876 0.54104 0.54296 0.55888 0.56740 0.57594 0.58927 0.59612 0.62126 0.64688 0.65680 0.66422 0.67310 0.69080 0.70789 0.75232 0.76498 0.78292 0.79336 0.80636 0.80922 0.82119 0.85583 0.86189 0.86515 0.87426 0.88680 0.88956 0.90586 0.92156 0.92524 0.94414 0.94849 0.96243 0.97995 0.98095 0.98631 1.00015 1.00534 1.02067 1.02958 1.03355 1.04451 1.05519 1.05785 1.06394 1.06625 1.07662 1.08644 1.09407 1.09783 1.10380 1.10421 1.10970 1.13626 1.13877 1.15945 1.16335 1.16880 1.19120 1.20874 1.21962 1.23273 1.25672 1.27030 1.27283 1.28520 1.31145 1.35786 1.37335 1.39185 1.45727 1.47427 1.52622 1.72743 1.76892 1.80209 22.32817 22.45011 22.50860 22.52347 22.52710 22.54537 22.56169 22.58660 22.60837 22.61767 22.63233 22.65051 22.66093 22.67657 22.69751 22.70001 22.70793 22.73221 22.80920 41.55246 41.56417 41.57418 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 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-0.49096 -0.48664 -0.25234 -0.27081 -0.01672 0.15978 0.05271 -0.04981 -0.00624 0.01660 -0.21672 -0.00585 -0.00903 0.00100 0.01139 0.02683 -0.07319 0.09116 0.04047 -0.12561 -0.24579 -0.15189 -0.04820 -0.10978 0.04403 0.00633 0.00084 0.43050 -0.00240 -0.00064 0.00203 -0.17760 0.01728 0.00207 -0.00183 0.01977 -0.00326 -0.00141 0.00186 0.00046 -0.00439 0.00280 -0.00500 0.00480 0.00285 -0.01905 0.00897 -0.00027 0.00057 0.05107 -0.00013 0.00000 0.00000 -0.00001 0.00009 -0.00038 0.00000 0.00000 -0.00001 0.00000 0.00002 -0.00011 -0.00009 -0.00002 -0.00004 -0.00002 -0.00003 -0.00002 -0.00002 0.00000 -0.00001 0.00000 0.00002 0.01883 0.00000 -0.01386 0.00521 -0.01055 0.02197 0.04865 -0.02136 -0.01082 0.07765 -0.00181 0.06128 -0.02364 0.00352 -0.05342 -0.00643 -0.01980 -0.00267 -0.02244 -0.00332 0.00289 0.01566 -0.00547 -0.09243 -0.02294 -0.00106 0.00314 -0.03572 -0.07571 0.08802 0.07327 -0.03818 0.07731 0.06976 -0.13099 0.02794 -0.01624 0.00719 -0.08450 0.01057 -0.02585 -0.01462 -0.01488 -0.04243 -0.02756 -0.05237 0.02990 -0.02880 -0.00121 -0.02606 -0.00641 -0.00047 0.03398 0.01656 -0.09161 -0.00363 -0.00051 0.00008 0.00002 0.00000 0.00001 -0.00010 0.00002 -0.00050 -0.03495 0.00226 0.00371 -0.00023 -0.00143 -0.02901 -0.02210 -0.04834 0.01066 0.00556 0.00980 -0.00992 0.01365 -0.00277 0.02466 -0.00905 0.00404 0.08390 -0.03340 -0.06573 0.04121 -0.00138 0.00682 0.04667 0.00385 -0.01906 -0.00470 0.00136 0.00058 -0.03444 -0.02816 0.03120 -0.03229 -0.00176 -0.01603 0.01283 -0.00239 -0.00316 0.00203 0.01017 0.00823 0.00247 -0.00167 0.00394 -0.01129 0.00765 0.00462 0.00057 0.00049 -0.01807 -0.00342 0.01271 0.00978 0.00369 0.01970 -0.09170 0.01923 -0.05489 -0.00452 -0.06702 -0.00327 -0.01993 -0.03049 0.00690 -0.01933 0.01424 0.01182 -0.02534 0.00277 -0.01188 -0.01350 -0.01486 -0.01276 -0.02245 -0.04338 0.07399 0.00332 0.04510 0.00444 -0.03985 0.02330 -0.06773 -0.00395 0.04281 0.02195 -0.03863 -0.00566 0.00288 -0.00395 0.00185 0.07549 0.00199 -0.01563 0.01898 -0.01393 -0.02672 -0.02609 -0.00922 0.03083 0.01931 0.04417 0.02959 0.00463 0.00821 -0.00133 -0.04455 0.00198 0.09634 -0.03486 0.13798 0.11279 0.02504 0.03671 -0.04481 -0.01753 -0.00402 0.07464 0.08742 0.19857 0.06618 0.10305 0.01788 0.02485 0.05052 -0.05126 -0.03412 0.02115 0.02136 -0.11391 -0.13051 0.03058 0.03026 0.06795 -0.02969 -0.01432 -0.06749 -0.05818 -0.11811 0.06356 0.10808 -0.39544 -0.05074 -0.11744 -0.49879 -0.43163 -0.36754 -0.40999 -0.03353 0.74716 0.38486 -0.10134 -0.04337 -0.01267 -0.10250 -0.00162 -0.01540 -0.01199 0.05729 -0.41068 0.47792 0.14660 -0.00006 0.03764 0.10246 -0.02840 -0.06203 -0.12185 0.05290 0.00443 0.00047 0.22150 0.00159 0.00120 -0.00153 0.02124 0.00146 0.00199 -0.00241 -0.00099 0.00088 0.00035 -0.00104 0.00004 -0.00018 -0.00001 -0.00023 -0.00065 -0.00020 0.00519 -0.00190 -0.00005 -0.00007 0.01048 0.00009 -0.00001 0.00000 0.00009 -0.00019 0.00251 0.00001 0.00001 0.00009 0.00001 -0.00074 0.00116 0.00125 0.00021 -0.00006 0.00015 0.00013 0.00017 0.00015 0.00000 0.00008 0.00000 -0.00026 -0.00690 -0.00003 -0.00128 -0.00108 0.00073 -0.00118 -0.00122 0.00014 0.00052 0.00574 -0.00053 0.01588 -0.01387 0.00917 -0.00915 -0.00355 -0.01409 -0.00115 -0.01287 0.01513 -0.00032 0.00231 -0.00171 -0.02555 -0.00844 0.00788 -0.00055 -0.03043 -0.04409 0.04644 0.04408 -0.02668 0.06653 0.03896 -0.11758 0.01894 -0.00712 0.00404 -0.07429 0.01325 -0.02872 -0.01373 -0.01826 -0.02152 -0.01817 -0.04217 0.01923 -0.01049 0.01092 -0.01561 -0.00530 0.00080 0.02336 0.02706 -0.07639 0.00298 0.00115 0.00068 -0.00053 -0.00009 0.00038 0.00039 -0.00212 0.00420 -0.14149 0.00597 0.01818 0.04227 -0.04068 -0.21767 -0.34663 -0.60269 -0.00631 0.03484 0.04520 -0.06278 0.09892 -0.06142 0.27662 -0.20427 0.06427 0.92553 -0.28061 -0.71566 0.42709 0.00036 0.07773 0.57981 0.03156 -0.21905 -0.01660 0.09438 0.00289 -0.43137 -0.45290 0.55901 -0.53884 -0.03117 -0.44901 0.45408 0.10138 -0.09631 -0.19061 0.46829 0.01720 -0.06386 -0.05734 -0.08443 0.12580 -0.10694 -0.06130 0.19472 -0.12664 -0.23643 -0.06357 -0.04581 -0.06423 0.15438 0.17445 -0.83375 0.11153 -0.36720 0.05412 -0.41464 0.04037 -0.03711 -0.19544 0.44912 -0.08672 0.25251 0.19837 -0.43642 -0.02700 -0.31527 -0.30056 -0.27365 0.03778 -0.47268 -0.22116 0.72527 0.16061 0.60381 0.17303 0.09164 0.07692 -1.04582 0.36863 0.12995 0.14964 -0.42751 -0.25190 0.02701 0.26591 0.24040 0.68446 -0.16968 -0.10310 0.32020 -0.20362 -0.17823 -0.15775 -0.04791 0.09122 0.13000 0.44883 0.45405 -0.33540 -0.19386 -0.19352 -0.16225 0.24777 -0.07065 -0.24409 0.39796 0.11343 -0.03450 -0.03529 -0.01717 -0.00548 -0.03452 -0.34466 -0.52217 -1.28099 -0.43705 -0.61400 -0.15814 -0.14141 -0.25317 -0.14666 0.07280 -0.24281 0.42480 0.07737 0.03127 -0.28190 0.00178 0.23395 0.03990 -0.11627 0.17616 0.02772 0.29349 0.02577 -0.29245 0.80816 0.07260 -0.16797 1.19845 0.75842 0.77065 0.87733 0.03121 -1.27932 -0.64181 0.29599 0.10634 0.02782 0.50502 0.01195 0.11848 0.05495 -0.15323 0.86764 -0.99455 -0.38539 -0.01464 -0.10526 -0.30206 -0.05906 0.04411 0.00460 0.07780 0.00019 -0.00195 -0.28620 -0.00757 -0.01023 0.01199 -0.12837 -0.01564 -0.01589 0.01862 0.00514 -0.00508 -0.00150 0.00046 0.00029 -0.01160 0.00730 -0.00311 0.02061 0.00832 -0.04813 0.05384 -0.00003 0.00127 -0.00725 1 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 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 1 -0.6413 1.0230 -4.9816 5.1259 -112.8042 -133.4409 -136.8446 -6.0203 -7.3940 -3.4634 14.8923 -5.7443 -9.1480 -6.0203 -7.3940 -3.4634 -202.8283 2.1009 13.3827 18.0518 -0.4419 -139.9017 -35.0815 -10.5690 0.0532 4.7631 -16159.5223 -3086.4813 -645.1738 -201.3991 97.7882 -14.6026 15.7319 -21.5942 -5.7410 -3671.9185 -3340.9122 -633.6541 72.6615 -56.0842 2.2589 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 276.20149999999984 AuxInfo=1/0/N:21,10,22,20,6,7,12,5,9,11,15,16,17,18,14,4,13,19,8,1,3,2/E:(11,12)(13,14)/CRV:11.3,12.3,13.3,14.3,17.3,18.3,19.3,20.1/rA:52O1OOCCCCC3CCCCC3CC3C3C3C3C3CCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s5;s6;s1s4;s7;s4;s8;s11;s9;s2s12;s13;s13;s15;s16;s3s17s18;s2;s20;s3;s4;s5;s5;s6;s6;s7;s7;s9;s9;s10;s10;s10;s11;s11;s12;s12;s14;s14;s15;s16;s17;s18;s20;s20;s21;s21;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5681317 0.0554587 0.0524189 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= 257 257 257 257 257 MxSgAt= 52 MxSgA2= 52. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 52 52 52 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 52 52 52 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 52 52 52 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 52 52 52 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 52 52 52 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 52 52 52 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 52 52 52 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 52 52 52 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 52 52 52 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 52 52 52 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 52 52 52 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 52 52 52 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 52 52 52 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 52 52 52 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 52 52 52 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 52 52 52 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 52 52 52 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 52 52 52 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 52 52 52 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 52 52 52 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 52 52 52 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 52 52 52 1.00e+00 60 F 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= 18528 NPrTT= 92358 LenC2= 13061 LenP2D= 39562. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 280 RedAO= T EigKep= 7.38D-04 NBF= 280 NBsUse= 280 1.00D-06 EigRej= -1.00D+00 NBFU= 280 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= 250 250 250 251 251 MxSgAt= 52 MxSgA2= 52. 1 Closed 1 0 1 -965.873449701314 -965.985900973868 -0.112451272553 -966.274058020853 -0.288157046985 -965.537135287897 0.736922732955 -966.287240151091 -0.750104863193 -966.366880893093 -0.079640742002 -966.367240475244 -0.000359582151 -966.367330651271 -0.000090176027 -966.367356580921 -0.000025929650 -966.367452571069 -0.000095990148 -966.367455645451 -0.000003074381 -966.367454434028 0.000001211423 -966.367456098015 -0.000001663987 -966.367456142487 -0.000000044472 -966.367456143369 -0.000000000882 -966.367456143448 -0.000000000079 -966.367456143494 -0.000000000045 -966.367456143 17 9.623650052791e+02 -5.567573154996e+03 1.980722253338e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 257214 IEndB= 257214 NGot= 402653184 MDV= 402491291 LenX= 402491291 LenY= 402412450 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. -2.52326154e-01 4.02493480e-01 -1.95992673e+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 8 8 8 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 0.001623372 -0.005779577 0.075247770 0.000028707 -0.001529508 0.007149275 -0.008417797 -0.003929181 0.007049696 -0.001991222 0.003849333 -0.001558165 -0.001914235 0.001626246 0.001374059 -0.001849029 0.002830270 0.003863824 0.003942578 -0.001542586 -0.000816903 -0.004398214 0.007891991 -0.078600265 0.002054866 -0.003976344 -0.002590817 0.001829777 0.007371810 0.004151388 0.005375988 -0.006603775 0.001819452 0.000713908 0.001633526 0.000035828 0.009098970 -0.004289787 -0.005447439 -0.003251715 -0.000838653 0.015770359 0.000706758 0.002201549 -0.003463373 0.004915559 -0.000812715 0.003111593 -0.003944629 0.002270712 -0.002805353 0.000610525 0.000988803 -0.000359590 0.001561011 -0.006007815 0.011889726 -0.001736106 -0.000706457 0.009844896 0.004239624 -0.005263275 0.001368712 -0.003634221 -0.006140571 0.011735626 0.000771932 -0.002072600 0.005265603 -0.000563451 0.000433381 -0.002211286 0.001972459 -0.000736467 -0.001379104 -0.000200108 -0.001229980 0.001228114 -0.000520101 0.000863889 -0.002305631 0.000711802 -0.000886422 0.000177968 -0.000191128 0.000346919 -0.001536012 -0.000334502 0.002679904 -0.000092779 0.000569368 0.001716532 0.002038021 0.006713339 0.001725950 -0.002080704 -0.004147133 0.003645231 -0.003562979 -0.000565042 -0.001502829 0.003390494 -0.001871212 0.002261040 -0.000491338 -0.001314307 0.002201490 -0.001027847 0.001393609 0.000439574 -0.004659369 -0.000132413 -0.000928062 -0.004844018 0.001665104 0.006132127 -0.005172155 -0.004935318 0.000760159 -0.006657416 0.002218264 0.001493924 -0.004396267 0.003775238 -0.001768661 0.002073478 -0.005681442 0.001917022 -0.004074995 -0.002860676 -0.001741127 0.003025163 0.000984513 -0.004514173 -0.005690498 0.005633266 -0.000380905 -0.004467045 0.005138424 -0.005231764 -0.002599751 0.002263931 0.003723957 0.000328012 -0.003941893 -0.001672010 -0.001112582 -0.002746414 -0.001472008 -0.009074823 -0.002922646 0.008208577 -0.004113568 -0.006447938 0.002343331 -0.004746986 0.078600265 0.009592670 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -966.381945349788 -966.381998006584 -0.000052656796 -966.381998088142 -0.000000081558 -966.381998160940 -0.000000072798 -966.381998294455 -0.000000133515 -966.381998299311 -0.000000004855 -966.381998299464 -0.000000000154 -966.381998299464 0.000000000000 -966.381998299 8 9.613680710496e+02 -5.487819133057e+03 1.941464649988e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 257214 IEndB= 257214 NGot= 402653184 MDV= 402491291 LenX= 402491291 LenY= 402412450 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. (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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.785913 -18.753638 -18.752565 -9.985111 -9.956419 -9.946901 -9.938501 -9.938167 -9.912694 -9.910346 -9.901654 -9.900613 -9.899725 -9.897690 -9.895835 -9.895742 -9.891709 -9.890944 -9.889911 -9.888041 -9.887233 -9.881718 -0.960907 -0.949421 -0.922520 -0.770839 -0.740912 -0.723232 -0.711330 -0.683714 -0.677226 -0.670805 -0.646328 -0.627679 -0.617029 -0.579183 -0.556957 -0.546216 -0.539084 -0.527064 -0.517078 -0.508939 -0.472733 -0.463958 -0.442159 -0.435484 -0.429853 -0.423247 -0.413936 -0.411744 -0.407674 -0.401332 -0.393899 -0.390031 -0.384683 -0.372204 -0.370777 -0.366315 -0.361599 -0.359138 -0.346942 -0.346323 -0.339469 -0.332010 -0.326526 -0.321437 -0.315765 -0.311596 -0.310216 -0.305167 -0.302396 -0.297233 -0.289970 -0.288574 -0.283437 -0.276075 -0.274825 -0.272241 -0.258816 -0.258224 -0.220039 -0.197742 -0.196853 -0.182134 -0.062174 -0.031878 -0.017759 0.048378 0.059995 0.069258 0.084702 0.087631 0.090958 0.095840 0.098664 0.101003 0.101534 0.106524 0.109598 0.124007 0.130302 0.131763 0.138462 0.140023 0.147443 0.150995 0.154226 0.158473 0.160249 0.164480 0.165301 0.167938 0.169992 0.171319 0.171616 0.175812 0.178146 0.179862 0.185773 0.188738 0.192237 0.194668 0.197450 0.200516 0.201254 0.204579 0.211683 0.221105 0.222001 0.225302 0.231528 0.234806 0.235628 0.240129 0.248038 0.250635 0.253107 0.273238 0.273855 0.281061 0.284324 0.290651 0.294153 0.298165 0.300427 0.301941 0.306305 0.309390 0.320041 0.321718 0.328510 0.332369 0.339162 0.342851 0.346349 0.354287 0.360187 0.363774 0.370630 0.375332 0.380079 0.394035 0.396994 0.399801 0.405826 0.407518 0.417391 0.426687 0.430199 0.432468 0.440777 0.444894 0.448445 0.454907 0.469675 0.471293 0.476870 0.489083 0.495758 0.499564 0.504439 0.515701 0.524536 0.532867 0.545005 0.548010 0.566500 0.574920 0.587246 0.602994 0.630585 0.659415 0.664192 0.671707 0.688928 0.704395 0.750324 0.754326 0.788378 0.788804 0.799886 0.809314 0.819619 0.846814 0.859183 0.865586 0.869727 0.882271 0.886868 0.900618 0.914367 0.921401 0.928586 0.941794 0.959591 0.966358 0.973742 0.978485 0.995504 1.008517 1.012477 1.024128 1.028826 1.031252 1.045279 1.047929 1.055720 1.057903 1.069540 1.082152 1.088924 1.090821 1.094401 1.100017 1.107873 1.115812 1.139038 1.147744 1.153644 1.166991 1.188060 1.204538 1.214749 1.218292 1.245831 1.251526 1.284540 1.286000 1.290629 1.339652 1.364728 1.398210 1.449337 1.476490 1.524808 1.718381 1.758272 1.789970 22.323051 22.436993 22.502626 22.516069 22.524292 22.540766 22.558500 22.583085 22.603445 22.612750 22.625091 22.640909 22.649744 22.673866 22.686024 22.691056 22.699371 22.718731 22.791658 41.543379 41.559633 41.564726 29.116577 29.116752 29.118013 15.956078 15.957225 15.958385 15.959349 15.960146 15.957191 15.955838 15.955466 15.954748 15.954908 15.954929 15.954551 15.956885 15.956979 15.956991 15.957541 15.957931 15.957911 15.956695 2.538061 2.631665 2.470047 1.512630 1.420477 1.412078 1.443014 1.533334 1.512564 1.584777 1.528870 1.564721 1.573518 1.532022 1.530811 1.434333 1.461251 1.442156 1.314839 1.360595 1.422953 1.497997 1.145064 0.968563 1.258808 1.357634 1.310994 1.043934 1.151958 1.070723 1.190722 1.155981 1.194998 1.406220 1.264844 1.224953 1.347827 1.442863 1.133259 1.170331 1.225038 1.250520 1.214411 1.325334 1.352363 1.239083 1.328381 1.478940 1.541484 1.458556 1.302203 1.141138 1.301205 1.362812 1.343065 1.833151 1.732253 1.928100 1.133942 2.188623 2.229231 1.680724 2.036062 1.367878 1.623214 1.863880 1.575639 1.165656 1.116921 1.230826 1.175781 1.106568 1.185205 1.251280 1.345127 1.195171 1.362828 1.137780 1.151210 1.052407 1.253048 1.124156 1.248768 1.304167 1.230882 1.281691 1.203588 1.360105 1.210543 1.338951 1.323731 1.201887 1.222076 1.350710 1.211181 1.304369 1.178027 1.235689 1.261496 1.344138 1.247471 1.206422 1.624003 1.416594 1.490120 1.396215 1.265492 1.257934 1.436670 1.171128 1.416340 1.400572 1.577528 1.333244 1.484810 1.078042 1.281757 1.541254 1.425606 1.464782 1.329270 1.526469 1.408662 1.628930 1.375068 1.579512 1.314731 1.426491 1.702072 1.685943 1.875238 1.718194 1.558746 1.708445 1.902616 1.551328 1.896106 1.933832 1.611037 1.977741 1.704350 2.089195 2.011954 2.101182 2.310128 2.042244 1.888264 1.781029 1.911189 2.044110 2.175777 2.145896 1.947779 2.402494 2.061077 1.885964 2.447734 2.168348 1.984778 2.388420 1.712145 1.943969 2.316269 2.123737 2.002401 2.099416 2.312254 2.151942 3.228624 2.374063 2.178791 1.852144 1.784763 2.013806 2.421502 2.516563 2.717022 2.514736 2.478425 2.621102 2.413203 2.767975 2.919838 2.941978 2.808471 2.861299 2.903736 2.862106 2.898690 2.774649 2.826932 3.031301 3.013242 2.897422 2.994223 2.914706 2.838522 2.854665 2.576975 2.724914 2.947654 2.852406 2.780510 2.662899 2.795862 2.850158 2.720902 2.590860 2.643519 2.683414 2.837970 2.691325 2.666216 2.619846 2.791542 2.730303 2.579277 2.542176 2.601082 2.737955 2.695853 2.763397 2.670143 2.673073 2.785069 2.778544 2.842401 2.799086 2.752079 2.798813 2.901370 2.948944 2.910158 5.162400 5.111554 5.384720 57.407844 57.414550 57.403100 57.391220 57.414566 57.410139 57.409612 57.408569 57.404598 57.392417 57.397903 57.389770 57.395632 57.382751 57.386097 57.377349 57.379204 57.397126 57.382842 105.846460 105.843116 105.841584 9.613680710496D+02 PT11178.800S Wed Mar 7 09:43:07 2018 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 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 1.13245 0.85920 0.97504 0.83805 1.13927 1.16456 1.10339 0.38273 0.38665 0.18233 1.13237 0.85937 0.94416 0.90976 1.18248 1.11612 1.12608 0.33180 0.27574 0.37503 1.13229 0.85938 0.94345 0.89180 0.96971 1.28370 1.19698 0.14178 0.45591 0.38735 1.17429 0.81402 0.72387 0.58718 0.87135 0.86771 0.89967 0.05952 0.00989 0.13200 1.17429 0.81416 0.72313 0.64098 0.85566 0.88742 0.91817 0.08985 0.13430 0.19956 1.17428 0.81419 0.72327 0.61737 0.87859 0.88530 0.90201 0.09067 0.11375 0.16581 1.17430 0.81417 0.72584 0.61681 0.87171 0.87657 0.90960 0.09578 0.10835 0.19983 1.17461 0.81375 0.79171 0.35330 0.78719 0.80642 0.87577 0.10434 0.08824 0.02465 1.17424 0.81414 0.72068 0.68855 0.88174 0.88912 0.91454 0.11008 0.15714 0.23676 1.17421 0.81428 0.72486 0.70166 0.92233 0.86798 0.93232 0.23425 0.15245 0.23280 1.17424 0.81412 0.72527 0.64026 0.89932 0.89254 0.90055 0.16742 0.15024 0.18479 1.17425 0.81422 0.72415 0.61556 0.89665 0.88962 0.88713 0.15363 0.13597 0.10414 1.17435 0.81394 0.75365 0.38018 0.91041 0.80816 0.88616 -0.17612 0.10711 -0.17556 1.17440 0.81415 0.74628 0.60071 0.89660 0.83609 0.86164 0.13661 0.09671 0.11527 1.17436 0.81399 0.74983 0.55153 0.92050 0.80427 0.90333 0.06518 0.24261 0.20426 1.17437 0.81402 0.75229 0.53250 0.93557 0.79813 0.89468 0.13832 0.21716 0.13166 1.17427 0.81410 0.74509 0.51164 0.93793 0.83149 0.89105 0.10150 0.24516 0.12549 1.17432 0.81406 0.74965 0.53766 0.92107 0.81594 0.90371 0.04205 0.23015 0.18517 1.17443 0.81401 0.77757 0.29990 0.78691 0.84260 0.92071 -0.06990 0.14415 -0.01147 1.17441 0.81423 0.74979 0.57703 0.85245 0.85201 0.88903 0.10790 0.08622 0.10739 1.17421 0.81433 0.72842 0.67004 0.92564 0.90934 0.89188 0.21803 0.19199 0.16411 1.17432 0.81428 0.75138 0.67844 0.79780 0.95464 0.90069 0.12838 0.17914 0.16205 0.51452 0.28070 0.51455 0.27804 0.50990 0.25806 0.51596 0.27729 0.51539 0.29460 0.51391 0.26652 0.51437 0.27276 0.51437 0.28015 0.51328 0.27709 0.51556 0.26661 0.51445 0.26039 0.51003 0.24713 0.50863 0.25278 0.50748 0.25837 0.50767 0.26176 0.50736 0.25634 0.51944 0.29556 0.51973 0.29542 0.52017 0.24511 0.51955 0.24075 0.52026 0.23744 0.51488 0.23125 0.51924 0.29674 0.51917 0.29587 0.51350 0.28596 0.51042 0.25776 0.51055 0.25833 0.51734 0.26176 0.51735 0.26189 0.51451 0.24247 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 O O O C C C C C C C C C C C C C C C C C C C 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 -0.163665 -0.252911 -0.262347 -0.139486 -0.437525 -0.365245 -0.392958 0.180016 -0.586993 -0.757139 -0.548742 -0.395318 0.517715 -0.278456 -0.429847 -0.388695 -0.377718 -0.373792 0.321097 -0.210459 -0.687990 -0.541118 0.204772 0.207412 0.232036 0.206748 0.190015 0.219572 0.212865 0.205481 0.209634 0.217835 0.225161 0.242842 0.238593 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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 1.13254 0.85913 0.97677 0.86794 1.20059 1.11668 1.04952 0.40372 0.37089 0.22784 1.13241 0.85935 0.94548 0.91919 1.08047 1.21071 1.11465 0.26077 0.36292 0.38198 1.13233 0.85936 0.94525 0.90189 0.96369 1.29209 1.17263 0.16413 0.46334 0.37429 1.17433 0.81403 0.72360 0.60088 0.87039 0.85169 0.90175 0.05706 0.02625 0.14516 1.17430 0.81418 0.72255 0.64399 0.84697 0.88732 0.92242 0.07041 0.13802 0.18745 1.17430 0.81421 0.72291 0.62441 0.86963 0.88706 0.89948 0.07427 0.13749 0.16362 1.17432 0.81420 0.72561 0.62088 0.86203 0.87718 0.90817 0.07974 0.12706 0.19719 1.17471 0.81376 0.79236 0.38095 0.82538 0.77714 0.82155 0.08311 0.10168 0.03501 1.17426 0.81416 0.72037 0.69288 0.86951 0.88934 0.91386 0.09781 0.16773 0.23243 1.17426 0.81429 0.72442 0.70915 0.91414 0.85950 0.92578 0.21865 0.15700 0.22741 1.17426 0.81415 0.72474 0.64889 0.87977 0.90417 0.89620 0.13250 0.17110 0.18532 1.17425 0.81423 0.72504 0.61386 0.87756 0.90886 0.88862 0.10961 0.17041 0.10727 1.17439 0.81398 0.75320 0.40058 0.90194 0.78941 0.89120 -0.16190 0.14614 -0.22418 1.17443 0.81417 0.74348 0.60772 0.84427 0.87664 0.85627 0.08460 0.13161 0.12411 1.17440 0.81401 0.74978 0.56810 0.91142 0.78298 0.91375 0.07845 0.24788 0.19923 1.17440 0.81404 0.75156 0.54916 0.92410 0.78238 0.90406 0.12644 0.23918 0.11398 1.17432 0.81413 0.74546 0.52476 0.92763 0.81566 0.89320 0.09226 0.26932 0.09830 1.17435 0.81410 0.74888 0.54711 0.91238 0.79999 0.91425 0.04089 0.23747 0.17149 1.17448 0.81404 0.77537 0.32580 0.77278 0.82906 0.92481 -0.06302 0.16799 -0.03550 1.17444 0.81425 0.74686 0.58779 0.81399 0.89243 0.86831 0.07104 0.12289 0.11285 1.17423 0.81435 0.72703 0.67818 0.90449 0.91326 0.89730 0.19019 0.20716 0.17104 1.17435 0.81432 0.74804 0.68526 0.81774 0.94326 0.87399 0.14355 0.17972 0.15817 0.51564 0.27398 0.51341 0.29151 0.50972 0.26164 0.51404 0.27030 0.51388 0.30422 0.51386 0.27093 0.51358 0.28019 0.51427 0.28366 0.51235 0.28047 0.51145 0.27341 0.51011 0.26412 0.50880 0.25365 0.50472 0.26580 0.50943 0.25807 0.50894 0.24868 0.51035 0.26551 0.51499 0.30724 0.51455 0.30694 0.51681 0.25510 0.51614 0.24923 0.51610 0.24824 0.51198 0.24138 0.51528 0.30122 0.51525 0.30199 0.50857 0.29124 0.50875 0.26262 0.50874 0.26179 0.51182 0.26941 0.51184 0.26947 0.51327 0.24329 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 O O O C C C C C C C C C C C C C C C C C C C 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 -0.205636 -0.267925 -0.269007 -0.165123 -0.407618 -0.367375 -0.386383 0.194339 -0.572342 -0.724588 -0.531098 -0.389727 0.515252 -0.257284 -0.440007 -0.379304 -0.355027 -0.360905 0.314204 -0.204859 -0.677231 -0.538409 0.210383 0.195080 0.228635 0.215657 0.181896 0.215211 0.206238 0.202069 0.207172 0.215136 0.225769 0.237550 0.229481 0.232500 0.242380 0.224142 0.177763 0.178507 0.228097 0.234627 0.235662 0.246639 0.183507 0.182762 0.200190 0.228624 0.229472 0.218771 0.218693 0.243439 0.00000 1.10753330e-01 7.06786449e-01 -2.06007839e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.2815 1.7965 -5.2362 5.5430 -110.1899 -132.2406 -136.2614 -4.0072 -5.9411 -0.7721 16.0407 -6.0100 -10.0308 -4.0072 -5.9411 -0.7721 -150.2350 9.6039 11.5817 35.4487 22.9513 -177.2669 -25.0625 -2.6992 3.6201 21.4994 -19523.0477 -2135.5327 -639.4456 -93.8668 201.0098 437.0374 30.1785 0.2138 13.4630 -4217.3136 -4042.4626 -467.7388 115.6739 -38.2032 169.5849 0 -966.3819983 9.639E-9 6.304E-6 11.925883,-4.4682657,-7.4576173,-2.9792643,-4.4170661,-0.5740395 C01 [X(C19H30O3)] 0.1107533 0.7067864 -2.0600784 @ -0.000002750 -0.000011889 0.000004957 0.000002888 0.000002631 -0.000003786 -0.000003935 0.000001587 0.000001436 -0.000009772 -0.000017945 0.000001909 0.000025253 0.000003459 0.000002693 -0.000008177 -0.000011459 0.000005392 0.000001791 0.000008605 -0.000011687 0.000011332 0.000024710 -0.000004492 -0.000003997 -0.000009834 -0.000003303 0.000018075 0.000019397 -0.000002398 0.000009115 -0.000008351 0.000016278 -0.000012689 -0.000006987 -0.000010492 0.000005743 0.000000390 0.000002518 0.000006572 0.000003184 0.000002955 -0.000002499 0.000007005 0.000006396 -0.000000116 -0.000002994 0.000000038 0.000001539 -0.000000889 -0.000000752 -0.000003361 0.000001871 0.000006482 0.000004031 0.000005171 -0.000000517 -0.000010921 0.000002915 0.000000215 0.000009345 0.000004231 0.000015857 0.000002265 0.000003231 0.000003216 -0.000002775 -0.000005219 -0.000007181 -0.000002689 0.000002675 -0.000004853 -0.000004743 0.000001422 -0.000006556 0.000000521 0.000005481 0.000000697 -0.000001502 0.000000673 -0.000004113 0.000001146 0.000001051 0.000000525 -0.000000570 0.000000445 -0.000001752 0.000003873 -0.000003782 0.000002065 -0.000004458 0.000005862 0.000006397 -0.000007918 -0.000003350 -0.000007284 -0.000002849 -0.000005253 -0.000006294 -0.000003897 -0.000001348 -0.000006469 0.000001118 0.000002397 -0.000010768 -0.000006177 -0.000005076 -0.000005102 0.000003399 0.000002434 0.000000115 -0.000001174 0.000000840 0.000000802 -0.000002146 -0.000007395 0.000004826 -0.000000091 -0.000003135 -0.000003505 -0.000000671 -0.000003084 -0.000000049 -0.000000457 0.000003090 0.000002282 0.000000126 0.000000225 0.000002094 0.000000235 0.000004867 0.000002070 0.000000740 -0.000004907 0.000000341 -0.000002237 -0.000006120 0.000003384 -0.000003885 -0.000005680 0.000002014 0.000002723 -0.000003913 -0.000002826 -0.000007396 0.000005169 -0.000000667 0.000000482 0.000001226 0.000003946 0.000000182 0.000000207 0.000000450 0.000001354 0.000002161 0.000002494 276.20149999999984 AuxInfo=1/0/N:21,10,22,20,6,7,12,5,9,11,15,16,17,18,14,4,13,19,8,1,3,2/E:(11,12)(13,14)/CRV:11.3,12.3,13.3,14.3,17.3,18.3,19.3,20.1/rA:52O1OOCCCCC3CCCCC3CC3C3C3C3C3CCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s5;s6;s1s4;s7;s4;s8;s11;s9;s2s12;s13;s13;s15;s16;s3s17s18;s2;s20;s3;s4;s5;s5;s6;s6;s7;s7;s9;s9;s10;s10;s10;s11;s11;s12;s12;s14;s14;s15;s16;s17;s18;s20;s20;s21;s21;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2080 CBGUSER 000262644 EM64L-G09RevD.01 7-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 150 C1[X(C19H30O3)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 276.20149999999984 0 1 AuxInfo=1/0/N:21,10,22,20,6,7,12,5,9,11,15,16,17,18,14,4,13,19,8,1,3,2/E:(11,12)(13,14)/CRV:11.3,12.3,13.3,14.3,17.3,18.3,19.3,20.1/rA:52O1OOCCCCC3CCCCC3CC3C3C3C3C3CCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s5;s6;s1s4;s7;s4;s8;s11;s9;s2s12;s13;s13;s15;s16;s3s17s18;s2;s20;s3;s4;s5;s5;s6;s6;s7;s7;s9;s9;s10;s10;s10;s11;s11;s12;s12;s14;s14;s15;s16;s17;s18;s20;s20;s21;s21;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-3127.inp" -scrdir="/scratch/" chk=000262644-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000262644 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 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 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 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000200 0.000039 0.063838 0.024001 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.233075e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1618.6044317343 280 648 280 84 84 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 52 52 52 1.00e+00 60 F C19H30O3 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 0 276.20149999999984 AuxInfo=1/0/N:21,10,22,20,6,7,12,5,9,11,15,16,17,18,14,4,13,19,8,1,3,2/E:(11,12)(13,14)/CRV:11.3,12.3,13.3,14.3,17.3,18.3,19.3,20.1/rA:52O1OOCCCCC3CCCCC3CC3C3C3C3C3CCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s5;s6;s1s4;s7;s4;s8;s11;s9;s2s12;s13;s13;s15;s16;s3s17s18;s2;s20;s3;s4;s5;s5;s6;s6;s7;s7;s9;s9;s10;s10;s10;s11;s11;s12;s12;s14;s14;s15;s16;s17;s18;s20;s20;s21;s21;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5681317 0.0554587 0.0524189 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= 18528 NPrTT= 92358 LenC2= 13061 LenP2D= 39562. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 280 RedAO= T EigKep= 7.38D-04 NBF= 280 NBsUse= 280 1.00D-06 EigRej= -1.00D+00 NBFU= 280 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= 250 250 250 251 251 MxSgAt= 52 MxSgA2= 52. 1 Closed 1 0 1 -965.907551577664 -965.982929889177 -0.075378311513 -966.252726100606 -0.269796211429 -965.186235474322 1.066490626285 -966.264412011854 -1.078176537532 -966.381100499677 -0.116688487823 -966.381507466687 -0.000406967009 -966.381758239310 -0.000250772624 -966.381777000231 -0.000018760921 -966.381955740323 -0.000178740092 -966.381956881974 -0.000001141651 -966.381954322245 0.000002559729 -966.381958651097 -0.000004328852 -966.381958783109 -0.000000132011 -966.381958786313 -0.000000003204 -966.381958786348 -0.000000000036 -966.381958786356 -0.000000000007 -966.381958786 17 9.613681961572e+02 -5.487819385994e+03 1.941464799317e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 257686 IEndB= 257686 NGot= 402653184 MDV= 402490819 LenX= 402490819 LenY= 402411978 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 52. Will process 53 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=11 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 402652380 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 570000000 NMat= 159 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 159 NMatS0= 159 NMatT0= 0 NMatD0= 159 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 159 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 156 vectors produced by pass 0 Test12= 1.65D-14 1.00D-09 XBig12= 3.44D+02 1.12D+01. AX will form 156 AO Fock derivatives at one time. 156 vectors produced by pass 1 Test12= 1.65D-14 1.00D-09 XBig12= 1.25D+02 3.13D+00. 156 vectors produced by pass 2 Test12= 1.65D-14 1.00D-09 XBig12= 3.97D-01 5.72D-02. 156 vectors produced by pass 3 Test12= 1.65D-14 1.00D-09 XBig12= 1.61D-04 1.27D-03. 72 vectors produced by pass 4 Test12= 1.65D-14 1.00D-09 XBig12= 1.29D-08 6.80D-06. 4 vectors produced by pass 5 Test12= 1.65D-14 1.00D-09 XBig12= 5.33D-13 7.91D-08. 1 vectors produced by pass 6 Test12= 1.65D-14 1.00D-09 XBig12= 5.93D-16 2.44D-09. InvSVY: IOpt=1 It= 1 EMax= 1.31D-14 Solved reduced A of dimension 701 with 159 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 219.65 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 300.090 -4.797 175.063 -4.862 -14.200 183.794 414.573 -4.773 273.346 -15.671 -51.896 368.747 (Enter /mnt/data/applications/G09/g09/l716.exe) PT5270S Wed Mar 7 10:05:46 2018 -18.78592 -18.75363 -18.75257 -9.98511 -9.95642 -9.94690 -9.93851 -9.93817 -9.91269 -9.91035 -9.90164 -9.90061 -9.89972 -9.89768 -9.89583 -9.89574 -9.89171 -9.89095 -9.88991 -9.88804 -9.88723 -9.88172 -0.96091 -0.94942 -0.92252 -0.77084 -0.74091 -0.72323 -0.71133 -0.68371 -0.67723 -0.67080 -0.64633 -0.62768 -0.61703 -0.57918 -0.55696 -0.54621 -0.53908 -0.52706 -0.51708 -0.50894 -0.47273 -0.46396 -0.44216 -0.43549 -0.42985 -0.42325 -0.41393 -0.41174 -0.40768 -0.40133 -0.39390 -0.39003 -0.38468 -0.37220 -0.37077 -0.36631 -0.36160 -0.35914 -0.34694 -0.34632 -0.33947 -0.33201 -0.32652 -0.32144 -0.31576 -0.31160 -0.31022 -0.30517 -0.30240 -0.29723 -0.28997 -0.28858 -0.28344 -0.27607 -0.27482 -0.27224 -0.25882 -0.25823 -0.22003 -0.19774 -0.19685 -0.18213 -0.06217 -0.03187 -0.01776 0.04838 0.05999 0.06926 0.08470 0.08763 0.09096 0.09584 0.09866 0.10101 0.10154 0.10653 0.10960 0.12401 0.13030 0.13177 0.13846 0.14003 0.14744 0.15099 0.15423 0.15848 0.16025 0.16449 0.16531 0.16794 0.16999 0.17132 0.17162 0.17581 0.17815 0.17986 0.18577 0.18874 0.19224 0.19467 0.19745 0.20051 0.20126 0.20458 0.21168 0.22110 0.22200 0.22531 0.23152 0.23480 0.23563 0.24013 0.24804 0.25064 0.25311 0.27322 0.27385 0.28106 0.28432 0.29065 0.29415 0.29817 0.30043 0.30195 0.30631 0.30939 0.32004 0.32172 0.32851 0.33237 0.33916 0.34285 0.34636 0.35429 0.36019 0.36378 0.37063 0.37533 0.38008 0.39403 0.39699 0.39980 0.40584 0.40753 0.41738 0.42667 0.43018 0.43248 0.44078 0.44488 0.44845 0.45491 0.46966 0.47130 0.47687 0.48909 0.49576 0.49957 0.50443 0.51569 0.52454 0.53287 0.54501 0.54801 0.56650 0.57491 0.58725 0.60299 0.63059 0.65941 0.66421 0.67170 0.68893 0.70441 0.75034 0.75432 0.78837 0.78880 0.79990 0.80931 0.81963 0.84683 0.85918 0.86559 0.86972 0.88228 0.88687 0.90063 0.91437 0.92142 0.92860 0.94179 0.95959 0.96636 0.97374 0.97849 0.99551 1.00852 1.01247 1.02413 1.02883 1.03125 1.04528 1.04793 1.05572 1.05790 1.06954 1.08215 1.08893 1.09082 1.09440 1.10002 1.10788 1.11581 1.13905 1.14774 1.15364 1.16699 1.18805 1.20452 1.21475 1.21830 1.24583 1.25152 1.28454 1.28600 1.29062 1.33964 1.36473 1.39821 1.44933 1.47649 1.52481 1.71838 1.75828 1.78997 22.32306 22.43700 22.50262 22.51606 22.52429 22.54076 22.55850 22.58309 22.60345 22.61275 22.62509 22.64091 22.64975 22.67387 22.68603 22.69106 22.69937 22.71874 22.79166 41.54337 41.55964 41.56472 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 O O O C C C C C C C C C C C C C C C C C C C 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 -0.205631 -0.267915 -0.269002 -0.165291 -0.407535 -0.367373 -0.386284 0.194425 -0.572389 -0.724489 -0.531096 -0.389839 0.515281 -0.257239 -0.440041 -0.379218 -0.354976 -0.360929 0.314225 -0.204854 -0.677216 -0.538433 0.210399 0.195062 0.228635 0.215633 0.181880 0.215196 0.206201 0.202058 0.207159 0.215127 0.225752 0.237530 0.229476 0.232504 0.242392 0.224177 0.177743 0.178504 0.228094 0.234587 0.235622 0.246629 0.183517 0.182750 0.200182 0.228622 0.229468 0.218777 0.218700 0.243441 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 O C C C C C C C C C C C C C C C C C C C -0.205631 -0.267915 -0.269002 0.045108 0.016162 0.030140 0.035114 0.194425 -0.163172 -0.046079 -0.069115 0.076730 0.515281 0.099007 -0.211947 -0.144631 -0.119354 -0.114300 0.314225 0.161412 -0.018944 0.142485 0.00000 7.63501934e-02 7.92592691e-01 -2.03025678e+00 3.00089897e+02 -4.79664101e+00 1.75062756e+02 -4.86212843e+00 -1.41998735e+01 1.83794340e+02 -9.3151 -4.9208 -3.0227 -0.0010 0.0007 0.0013 5.1242 8.2830 20.3272 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 4.7000 8.1062 19.8875 22.6082 35.4898 38.9590 45.4973 63.2726 82.8185 87.8818 94.5906 98.5071 110.3854 125.1357 140.1420 153.6504 167.9126 199.5930 211.6774 218.0884 222.7250 238.9964 242.4891 255.7640 281.7631 307.1647 333.9176 366.0334 400.2869 412.5487 421.0189 453.4934 456.8768 496.2530 516.9284 551.7184 566.6812 625.0846 633.7034 711.2579 733.4223 741.0198 757.1973 773.6853 803.5758 810.5006 815.0558 818.6658 838.2839 841.5439 860.3156 889.6802 909.8225 936.0917 963.4361 989.4552 990.6462 995.1605 999.4021 1003.3669 1014.9837 1026.6125 1046.4380 1067.8705 1070.7973 1072.8731 1078.3965 1091.7092 1097.8055 1108.5759 1111.5394 1124.4436 1129.4999 1134.9173 1155.5896 1159.4507 1168.2469 1177.7253 1214.7319 1227.4873 1232.7277 1242.3203 1246.5717 1250.2286 1257.2687 1267.4253 1275.2688 1280.9935 1288.7986 1303.4074 1309.1552 1327.7620 1337.9996 1345.4475 1351.8806 1357.6798 1383.1163 1384.8985 1389.8552 1408.0736 1416.5284 1432.1437 1435.2420 1453.0387 1459.6341 1463.3496 1465.1801 1468.0662 1470.3970 1473.4927 1473.7562 1477.1585 1480.0709 1484.5160 1484.9800 1495.0582 1502.2245 1585.1582 1624.7445 1629.5699 2891.2769 2913.0302 2936.7004 2944.1568 2951.8836 2954.8984 2956.4347 2966.0383 2971.4961 2974.0290 2977.7928 2979.3456 2993.9022 2996.8837 2999.4078 3015.5591 3019.5826 3039.4829 3040.4913 3051.8725 3074.0185 3084.2000 3086.0949 3091.5043 3101.3834 3117.4722 3120.6031 3121.9694 3157.2339 3163.7444 5.1405 3.9437 2.1053 3.0747 3.9721 3.9674 4.3892 3.5956 2.6526 2.5148 2.2105 2.9630 2.0171 3.0331 2.6685 3.6996 3.0108 3.2297 2.6732 1.2909 1.5421 2.5375 1.1516 2.2289 3.1127 3.6830 2.6341 4.2606 4.0013 3.0522 3.6055 3.6318 3.2962 3.0874 3.2868 2.8353 2.2764 2.6981 6.7281 3.8924 1.1407 3.7382 1.2379 1.5031 2.1564 2.0242 1.0900 1.9325 1.8105 2.8107 1.3950 1.4937 1.8103 1.3832 1.3529 7.1579 2.6348 1.7580 3.5032 2.5816 2.8277 3.6985 1.9626 1.7693 3.7561 2.1099 2.4387 2.6706 2.4234 1.4989 1.2611 1.3510 2.1683 1.3805 1.3445 1.8835 1.3164 1.2422 1.9947 4.2215 1.2972 1.3953 1.2384 1.1965 1.2808 1.2321 1.1581 1.1688 1.1102 1.3404 1.3452 1.3262 1.4275 1.4178 1.5657 1.6795 4.8697 1.2197 1.2457 1.4796 3.2810 1.0927 1.1694 1.0789 1.0407 1.0725 1.0506 1.0785 1.0987 1.0748 1.0468 1.0678 1.0627 1.0679 1.1013 1.0802 2.4872 6.9788 6.4894 7.9986 1.0543 1.0547 1.1056 1.0632 1.0599 1.0332 1.1066 1.0592 1.0797 1.0604 1.0598 1.0394 1.0358 1.0936 1.0948 1.1007 1.0608 1.1033 1.1037 1.1038 1.0995 1.1027 1.1007 1.0991 1.1009 1.0892 1.0905 1.0975 1.0936 1.0951 0.0001 0.0002 0.0005 0.0009 0.0029 0.0035 0.0054 0.0085 0.0107 0.0114 0.0117 0.0169 0.0145 0.0280 0.0309 0.0515 0.0500 0.0758 0.0706 0.0362 0.0451 0.0854 0.0399 0.0859 0.1456 0.2047 0.1730 0.3363 0.3777 0.3061 0.3765 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0.4090 5.4361 4.5923 1.7114 9.5941 1.4570 2.1182 6.4589 0.0684 3.4766 7.5047 13.6106 16.7212 2.0640 1.5120 0.2687 6.6942 9.9703 5.8429 5.7342 3.1315 10.3817 20.1984 5.0927 0.8630 40.1718 17.5458 0.6977 3.5349 1.0755 0.0754 0.3074 40.7689 6.3134 6.8978 18.5592 21.2409 29.8674 15.4963 3.8038 3.6720 120.7965 8.7561 19.9169 31.4867 5.9026 6.6854 0.2919 14.2282 35.4574 4.8624 0.4042 15.0369 3.6649 57.9196 27.6991 151.0562 9.3084 2.8917 10.4327 9.6528 13.3313 3.3708 2.9627 1.4065 3.1075 3.1994 0.3002 41.0905 12.3100 38.4447 0.8958 4.1287 8.4491 16.1859 25.8899 0.8701 2.5227 20.1126 9.3347 5.8293 10.7719 0.3789 12.7985 6.5193 0.7776 57.5593 17.3528 14.4178 11.6374 0.4177 17.4094 6.6427 130.3317 8.3075 33.2099 70.1710 41.8243 107.6315 68.9263 24.7300 15.9131 73.0439 64.4615 3.3718 21.8653 12.6424 86.4996 48.3067 26.7462 13.2981 12.9909 1.8020 14.1329 5.0720 53.0978 85.1337 44.3339 28.8840 27.1248 37.8994 38.2754 20.7841 35.8298 8.7190 18.6254 5.0862 8 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 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