Gaussian 09 GINC-KIMIK2031 CBGUSER 000243235 EM64L-G09RevD.01 21-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 312.2434999999998 0 1 AuxInfo=1/0/N:24,25,20,22,21,23,16,18,17,19,11,14,15,8,7,12,13,9,10,3,4,5,6,1,2/E:(1,2)(3,4,5,6)(7,8,9,10)(12,13)(16,17)(18,19)(20,21)(22,23)(24,25)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.3,13.3,20.2,21.2,22.2,23.2/rA:43NNN2N2N2N2CCCCCCCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;s1s3;s2s4;;;s1s7;s2s7;s7s8;s3s8s9;s4s8s10;s1;s2;s14;s15;s14;s15;s16;s17;s18;s19;s20s22;s21s23;s7;s8;s9;s10;s11;s11;s12;s13;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-8203.inp" -scrdir="/scratch/" chk=000243235.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 000243235 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 14 14 14 14 14 14 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 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 2 2 2 2 2 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 1 1 2 2 2 3 3 4 4 7 7 7 7 8 8 8 8 9 9 10 10 11 11 12 13 14 14 15 15 16 16 17 17 18 18 19 19 20 20 21 21 22 22 23 23 24 25 5 9 14 6 10 15 5 12 6 13 9 10 11 26 11 12 13 27 12 28 13 29 30 31 32 33 16 18 17 19 20 34 21 35 22 36 23 37 24 38 25 39 24 40 25 41 42 43 1.3815 1.5052 1.4235 1.3835 1.5029 1.4258 1.2467 1.5072 1.2468 1.5027 1.5575 1.5589 1.5579 1.0976 1.5581 1.5531 1.558 1.0988 1.5841 1.1076 1.5893 1.108 1.0974 1.1002 1.1099 1.1089 1.4087 1.4106 1.4079 1.4104 1.3969 1.0875 1.3976 1.0857 1.3933 1.0903 1.3933 1.0909 1.397 1.0901 1.3965 1.0903 1.4003 1.0905 1.4005 1.0908 1.087 1.0875 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 5 9 6 6 10 5 6 1 2 9 9 9 10 10 11 11 11 11 12 12 13 1 1 1 7 7 12 2 2 2 7 7 13 7 7 7 8 8 30 3 3 3 8 8 9 4 4 4 8 8 10 1 1 16 2 2 17 14 14 20 15 15 21 14 14 22 15 15 23 16 16 24 17 17 25 18 18 24 19 19 25 20 20 22 21 21 23 1 1 1 2 2 2 3 4 5 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 9 14 14 10 15 15 12 13 3 4 10 11 26 11 26 26 12 13 27 13 27 27 7 12 28 12 28 28 7 13 29 13 29 29 8 30 31 30 31 31 8 9 32 9 32 32 8 10 33 10 33 33 16 18 18 17 19 19 20 34 34 21 35 35 22 36 36 23 37 37 24 38 38 25 39 39 24 40 40 25 41 41 22 42 42 23 43 43 110.2573 123.9182 125.7986 110.0805 123.2203 125.8691 112.4436 112.4173 113.6407 113.7983 108.9445 102.5236 113.8661 99.6694 114.5777 115.7424 102.0338 99.8857 116.6174 109.0627 113.5408 114.2347 113.622 100.7206 109.8664 103.2081 113.7971 114.8551 117.5956 100.705 109.444 102.8724 111.7042 114.0155 95.078 114.1307 113.728 114.1189 113.7697 106.1158 112.6019 102.8925 108.7669 103.3419 113.4111 115.374 115.8056 102.9018 108.8795 103.4303 111.4677 114.1292 119.4538 120.0275 120.5182 119.4707 120.0192 120.5036 119.0584 121.4392 119.4948 119.1115 121.3604 119.522 119.2156 120.4216 120.3618 119.2234 120.4894 120.2861 120.8214 119.2978 119.8805 120.7681 119.3266 119.9053 120.7096 119.4764 119.8139 120.6995 119.4857 119.8148 119.676 120.2462 120.0773 119.6934 120.2548 120.0516 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 9 14 5 5 5 14 14 14 5 5 9 9 10 15 6 6 6 15 15 15 6 6 10 10 12 5 5 5 13 6 6 6 10 10 10 11 11 11 26 26 26 9 9 9 11 11 11 26 26 26 9 9 9 10 10 10 26 26 26 12 12 12 13 13 13 27 27 27 11 11 11 13 13 13 27 27 27 11 11 11 12 12 12 27 27 27 1 1 1 7 7 7 28 28 28 2 2 2 7 7 7 29 29 29 1 1 18 18 1 1 16 16 2 2 19 19 2 2 17 17 14 14 34 34 15 15 35 35 14 14 36 36 15 15 37 37 16 16 38 38 17 17 39 39 18 18 40 40 19 19 41 41 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 5 5 9 9 9 9 9 9 14 14 14 14 6 6 10 10 10 10 10 10 15 15 15 15 5 12 12 12 6 13 13 13 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 16 16 16 16 18 18 18 18 17 17 17 17 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 24 24 24 24 25 25 25 25 3 3 7 12 28 7 12 28 16 18 16 18 4 4 7 13 29 7 13 29 17 19 17 19 1 8 9 32 2 8 10 33 1 12 28 1 12 28 1 12 28 2 13 29 2 13 29 2 13 29 8 30 31 8 30 31 8 30 31 7 30 31 7 30 31 7 30 31 3 9 32 3 9 32 3 9 32 4 10 33 4 10 33 4 10 33 3 8 32 3 8 32 3 8 32 4 8 33 4 8 33 4 8 33 20 34 20 34 22 36 22 36 21 35 21 35 23 37 23 37 24 38 24 38 25 39 25 39 24 40 24 40 25 41 25 41 22 42 22 42 23 43 23 43 20 42 20 42 21 43 21 43 1.6663 179.9078 107.5608 -2.11 -123.6618 -70.64 179.6892 58.1374 174.9624 -4.7887 -7.0718 173.1772 3.0899 173.1988 107.7063 -3.0651 -123.4614 -62.0792 -172.8506 66.753 -176.8393 4.0851 -8.3231 172.6013 -0.3076 -111.6556 -1.0636 121.7607 -1.5061 -112.6217 -0.5707 120.8664 179.8214 -72.0474 53.0777 -75.218 32.9131 158.0382 50.5699 158.7011 -76.1738 -39.6366 69.9022 -167.3944 -146.5573 -37.0184 85.685 89.2203 -161.2408 -38.5374 -53.629 -172.9256 65.1265 58.4079 -60.8886 177.1635 -178.1865 62.517 -59.4309 54.5841 173.89 -64.138 -57.5098 61.7962 -176.2318 178.8904 -61.8036 60.1684 74.8437 -35.4674 -161.1013 179.8775 69.5663 -56.0676 -51.4947 -161.8059 72.5602 146.7047 34.9613 -88.0995 40.1979 -71.5455 165.3937 -88.0426 160.2139 37.1532 1.8078 119.1617 -116.4757 -115.7946 1.5593 125.9218 119.769 -122.8771 1.4854 2.1227 123.0432 -115.6747 -119.6659 1.2546 122.5367 119.195 -119.8845 1.3976 -179.8857 -0.8921 -0.1359 178.8578 179.8677 0.2352 0.1192 -179.5132 -179.0612 0.0373 0.0098 179.1083 179.0784 -0.5348 0.0125 -179.6007 -0.0598 179.7338 -179.0733 0.7202 -0.1512 179.7635 -179.2665 0.6482 0.0933 -179.8905 179.726 -0.2578 0.1056 -179.9215 179.7196 -0.3075 0.2697 -179.9797 -179.5226 0.2279 0.2685 -179.891 -179.6457 0.1948 -0.2867 179.9623 179.697 -0.054 -0.2454 179.9138 179.7818 -0.059 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 258 258 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 43 43 43 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= 17391 NPrTT= 89832 LenC2= 15499 LenP2D= 49531. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 286 RedAO= T EigKep= 6.83D-04 NBF= 286 NBsUse= 286 1.00D-06 EigRej= -1.00D+00 NBFU= 286 Using GEDIIS/GDIIS optimizer. local minimum Step number 8 out of a maximum of 258 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00376 0.00485 0.00758 0.00851 0.01238 0.01366 0.01458 0.01536 0.01770 0.01887 0.01933 0.01986 0.02009 0.02061 0.02067 0.02092 0.02098 0.02104 0.02106 0.02117 0.02121 0.02127 0.02129 0.02138 0.02139 0.02144 0.02416 0.02595 0.02646 0.02903 0.03316 0.03949 0.04192 0.04389 0.04476 0.04605 0.04734 0.05292 0.05359 0.05561 0.05582 0.05943 0.06103 0.06461 0.06878 0.07190 0.07640 0.08057 0.08561 0.09620 0.10815 0.12129 0.15928 0.15975 0.15999 0.16000 0.16000 0.16000 0.16000 0.16003 0.16008 0.16032 0.16090 0.18003 0.19216 0.21727 0.21998 0.22000 0.22004 0.22032 0.23141 0.23465 0.23664 0.23847 0.24162 0.24299 0.24599 0.24982 0.25323 0.25905 0.26745 0.26986 0.28387 0.30418 0.30900 0.31770 0.32566 0.32668 0.32815 0.32872 0.33665 0.33820 0.33957 0.33994 0.34681 0.34719 0.34758 0.34761 0.34787 0.34807 0.34936 0.35101 0.35157 0.35220 0.35864 0.39120 0.41047 0.41064 0.41554 0.41710 0.41865 0.42781 0.44641 0.45093 0.45337 0.45494 0.45560 0.45986 0.46032 0.46499 0.49491 0.57318 0.78183 RFO step: Lambda=-6.63012826D-08. 1 2 0.00120575 0.00000098 0.00000041 0.00000021 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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 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1.78077 1.98888 1.74457 2.00155 2.02940 1.77093 1.75307 2.04728 1.89232 1.97796 1.99608 1.98247 1.75477 1.93165 1.80315 1.97602 2.00238 2.05200 1.75572 1.92754 1.79690 1.93432 1.98886 1.66201 1.97016 1.97742 1.97507 1.97558 1.89726 1.94710 1.83714 1.88253 1.80830 1.96573 2.01968 2.00406 1.83847 1.87736 1.81069 1.93408 2.00039 2.09420 2.10055 2.08843 2.09200 2.10331 2.08787 2.09138 2.10851 2.08314 2.09308 2.10417 2.08588 2.08878 2.08036 2.11403 2.08810 2.08130 2.11378 2.10777 2.07838 2.09702 2.10606 2.08045 2.09668 2.11153 2.07848 2.09317 2.11232 2.07820 2.09266 2.07848 2.10235 2.10235 2.07893 2.10218 2.10207 0.02371 -3.07191 1.87261 -0.04172 -2.16523 -1.31831 3.05055 0.92704 3.04249 -0.09723 -0.04580 3.09767 0.05534 -3.09530 1.87167 -0.06200 -2.16857 -1.26015 3.08937 0.98281 -3.12818 0.01588 0.00286 -3.13627 0.00826 -1.98406 -0.03423 2.13157 -0.01883 -2.00144 -0.02096 2.12006 3.13571 -1.26312 0.91325 -1.31684 0.56751 2.74389 0.88500 2.76935 -1.33746 -0.70260 1.20764 -2.94233 -2.55841 -0.64817 1.48504 1.54099 -2.83196 -0.69875 -0.93824 -2.99531 1.12180 1.00532 -1.05175 3.06537 -3.11333 1.11278 -1.05329 0.96291 3.01602 -1.09861 -0.98181 1.07130 -3.04333 3.12741 -1.10267 1.06588 1.33666 -0.63133 -2.82655 -3.11010 1.20510 -0.99012 -0.87408 -2.84206 1.24590 2.58734 0.59062 -1.56459 0.73851 -1.25821 2.86976 -1.48719 2.79928 0.64407 0.04336 2.08985 -2.03299 -2.00800 0.03849 2.19883 2.11605 -2.12064 0.03970 0.04829 2.16040 -2.01162 -2.07663 0.03547 2.14663 2.11050 -2.06057 0.05058 -3.14023 -0.01817 -0.00050 3.12157 -3.14059 0.00730 0.00287 -3.13243 -3.13662 -0.00667 0.00253 3.13247 3.14053 0.00184 0.00140 -3.13729 -0.00362 3.13244 -3.12597 0.01009 -0.00538 3.13523 -3.13545 0.00516 -0.00118 -3.14075 3.13399 -0.00558 -0.00256 3.14122 3.13608 -0.00333 0.00528 -3.14065 -3.13072 0.00654 0.00423 -3.13929 -3.13637 0.00329 -0.00287 -3.14013 3.13669 -0.00057 -0.00023 -3.13990 3.13915 -0.00051 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000077 0.000011 0.007485 0.001206 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.168587e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 1 1 1 2 2 2 3 3 4 4 7 7 7 7 8 8 8 8 9 9 10 10 11 11 12 13 14 14 15 15 16 16 17 17 18 18 19 19 20 20 21 21 22 22 23 23 24 25 5 9 14 6 10 15 5 12 6 13 9 10 11 26 11 12 13 27 12 28 13 29 30 31 32 33 16 18 17 19 20 34 21 35 22 36 23 37 24 38 25 39 24 40 25 41 42 43 1.4144 1.4846 1.4144 1.4189 1.48 1.414 1.2972 1.5246 1.2985 1.5191 1.5643 1.567 1.5582 1.1002 1.5572 1.554 1.5639 1.0985 1.5745 1.1019 1.5775 1.1037 1.1037 1.1025 1.1007 1.1025 1.4219 1.4228 1.4217 1.4229 1.4117 1.095 1.412 1.0947 1.4078 1.0926 1.4078 1.0926 1.4126 1.0958 1.4124 1.0958 1.4165 1.0958 1.4166 1.0957 1.0949 1.0947 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 5 5 9 6 6 10 5 6 1 2 9 9 9 10 10 11 11 11 11 12 12 13 1 1 1 7 7 12 2 2 2 7 7 13 7 7 7 8 8 30 3 3 3 8 8 9 4 4 4 8 8 10 1 1 16 2 2 17 14 14 20 15 15 21 14 14 22 15 15 23 16 16 24 17 17 25 18 18 24 19 19 25 20 20 22 21 21 23 1 1 1 2 2 2 3 4 5 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 9 14 14 10 15 15 12 13 3 4 10 11 26 11 26 26 12 13 27 13 27 27 7 12 28 12 28 28 7 13 29 13 29 29 8 30 31 30 31 31 8 9 32 9 32 32 8 10 33 10 33 33 16 18 18 17 19 19 20 34 34 21 35 35 22 36 36 23 37 37 24 38 38 25 39 39 24 40 40 25 41 41 22 42 42 23 43 43 112.06 120.9561 126.9229 111.9124 120.7395 127.3461 110.1203 110.1275 111.9485 111.9044 108.3456 102.0331 113.9555 99.9558 114.6793 116.2768 101.4588 100.445 117.3012 108.4285 113.3281 114.3677 113.5882 100.5411 110.6744 103.31 113.2143 114.734 117.5714 100.598 110.4417 102.9513 110.8222 113.9593 95.2276 112.8872 113.2982 113.1629 113.1914 108.7005 111.5592 105.2593 107.8625 103.61 112.6235 115.7221 114.827 105.3337 107.5641 103.7483 110.8122 114.6145 119.9877 120.3531 119.6591 119.8598 120.5132 119.6269 119.8261 120.8091 119.3554 119.9238 120.5608 119.5121 119.6781 119.199 121.1219 119.639 119.2533 121.1075 120.7666 119.0826 120.15 120.6687 119.2011 120.1302 120.9809 119.0893 119.9297 121.0264 119.073 119.9005 119.0885 120.456 120.455 119.1145 120.446 120.4394 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 9 14 5 5 5 14 14 14 5 5 9 9 10 15 6 6 6 15 15 15 6 6 10 10 12 5 5 5 13 6 6 6 10 10 10 11 11 11 26 26 26 9 9 9 11 11 11 26 26 26 9 9 9 10 10 10 26 26 26 12 12 12 13 13 13 27 27 27 11 11 11 13 13 13 27 27 27 11 11 11 12 12 12 27 27 27 1 1 1 7 7 7 28 28 28 2 2 2 7 7 7 29 29 29 1 1 18 18 1 1 16 16 2 2 19 19 2 2 17 17 14 14 34 34 15 15 35 35 14 14 36 36 15 15 37 37 16 16 38 38 17 17 39 39 18 18 40 40 19 19 41 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 5 5 9 9 9 9 9 9 14 14 14 14 6 6 10 10 10 10 10 10 15 15 15 15 5 12 12 12 6 13 13 13 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 16 16 16 16 18 18 18 18 17 17 17 17 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 24 24 24 24 25 25 25 3 3 7 12 28 7 12 28 16 18 16 18 4 4 7 13 29 7 13 29 17 19 17 19 1 8 9 32 2 8 10 33 1 12 28 1 12 28 1 12 28 2 13 29 2 13 29 2 13 29 8 30 31 8 30 31 8 30 31 7 30 31 7 30 31 7 30 31 3 9 32 3 9 32 3 9 32 4 10 33 4 10 33 4 10 33 3 8 32 3 8 32 3 8 32 4 8 33 4 8 33 4 8 33 20 34 20 34 22 36 22 36 21 35 21 35 23 37 23 37 24 38 24 38 25 39 25 39 24 40 24 40 25 41 25 41 22 42 22 42 23 43 23 43 20 42 20 42 21 43 21 1.4007 -175.9482 107.2473 -2.4331 -124.1082 -75.5967 174.7229 53.0478 174.3037 -5.5824 -2.6226 177.4914 3.1698 -177.3077 107.2309 -3.5579 -124.2644 -72.2529 176.9583 56.2518 -179.2397 0.9006 0.2031 -179.6566 0.4538 -113.6873 -1.969 122.1261 -1.0712 -114.6881 -1.2112 121.4586 179.6416 -72.3938 52.3076 -75.4709 32.4938 157.1951 50.688 158.6527 -76.646 -40.2633 69.1863 -168.5873 -146.5954 -37.1458 85.0805 88.2828 -162.2676 -40.0413 -53.7519 -171.6155 64.2795 57.6037 -60.2599 175.6351 -178.3791 63.7573 -60.3477 55.1816 172.8224 -62.9359 -56.2477 61.3932 -174.3652 179.1909 -63.1682 61.0734 76.5601 -36.1967 -161.9762 -178.2203 69.023 -56.7566 -50.1006 -162.8574 71.363 148.2323 33.8292 -89.6565 42.3087 -72.0944 164.4199 -85.2189 160.3779 36.8923 2.5142 119.7687 -116.4548 -115.0206 2.2339 126.0104 121.2723 -121.4732 2.3033 2.7761 123.7941 -115.2459 -118.9736 2.0444 123.0044 120.938 -118.0439 2.9161 -179.9184 -1.0447 -0.0316 178.8421 -179.9439 0.4144 0.1697 -179.472 -179.7158 -0.3865 0.1452 179.4745 179.9419 0.1073 0.0819 -179.7528 -0.209 179.4733 -179.0991 0.5832 -0.3109 179.6333 -179.6473 0.297 -0.0708 -179.9543 179.5639 -0.3196 -0.1482 179.9771 179.6833 -0.1914 0.3065 -179.9454 -179.3725 0.3757 0.2447 -179.8673 -179.699 0.189 -0.1659 -179.9141 179.7166 -0.0315 -0.0138 -179.9018 179.8598 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 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0.23754 1.17438 0.81409 0.75467 0.52650 0.81747 0.92309 0.88050 0.16500 0.05019 0.13366 1.17439 0.81411 0.75637 0.51773 0.94299 0.90714 0.76847 0.14006 -0.03183 0.21293 1.17439 0.81410 0.75652 0.52222 0.81913 0.92078 0.87785 0.20153 -0.02113 0.13374 1.17436 0.81416 0.75341 0.51803 0.91566 0.92499 0.78919 0.00914 0.13613 0.22741 1.17436 0.81416 0.75372 0.52166 0.82192 0.94068 0.86633 0.15503 0.14937 0.05843 0.51924 0.18757 0.51463 0.20603 0.51349 0.18480 0.51458 0.20409 0.51623 0.23834 0.51307 0.21304 0.50774 0.18614 0.51180 0.21283 0.51941 0.21212 0.52114 0.22492 0.51269 0.20814 0.51188 0.20309 0.51872 0.25230 0.51831 0.24985 0.51824 0.24991 0.51761 0.24774 0.51945 0.24705 0.51878 0.24437 0.7866 2.6473 -4.4191 5.2111 -154.3343 -141.2073 -144.8005 0.3260 2.6780 10.5847 -7.5535 5.5734 1.9802 0.3260 2.6780 10.5847 -72.5131 50.9853 -7.5499 3.6490 64.3869 2.0188 15.1487 -3.3287 -50.5898 11.5888 -5381.8164 -4061.6521 -783.7524 49.7396 229.7109 136.7422 156.9278 181.9189 114.2895 -1624.3581 -1103.5198 -867.7072 162.4613 85.8185 49.3717 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 312.2434999999998 AuxInfo=1/0/N:24,25,20,22,21,23,16,18,17,19,11,14,15,8,7,12,13,9,10,3,4,5,6,1,2/E:(1,2)(3,4,5,6)(7,8,9,10)(12,13)(16,17)(18,19)(20,21)(22,23)(24,25)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.3,13.3,20.2,21.2,22.2,23.2/rA:43NNN2N2N2N2CCCCCCCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;s1s3;s2s4;;;s1s7;s2s7;s7s8;s3s8s9;s4s8s10;s1;s2;s14;s15;s14;s15;s16;s17;s18;s19;s20s22;s21s23;s7;s8;s9;s10;s11;s11;s12;s13;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.349752 0.000000 2.248308 4.950624 0.000000 4.830874 2.252585 4.339907 0.000000 1.414447 5.271279 1.297169 5.179048 0.000000 4.831781 1.418922 4.880857 1.298498 5.475170 0.000000 2.551430 2.606341 3.439659 3.475215 3.444895 3.496463 0.000000 3.390033 3.437614 2.545686 2.597791 3.383459 3.438688 2.301088 0.000000 1.484617 2.912870 2.463151 3.429284 2.404601 3.380975 1.564304 2.458730 0.000000 3.891257 1.480017 4.365077 2.462454 4.697800 2.402332 1.567041 2.471270 2.538851 0.000000 3.049563 3.714335 3.034375 3.742512 3.328611 4.261727 1.558229 1.557170 2.427234 2.393327 0.000000 2.353379 3.482255 1.524628 2.884482 2.316844 3.379057 2.461737 1.553970 1.574499 3.006287 2.408537 0.000000 4.287910 2.353276 3.901610 1.519085 4.647830 2.313277 2.460155 1.563924 2.961151 1.577543 2.398673 2.529271 0.000000 1.414387 5.112033 3.567960 6.013802 2.461558 5.804825 3.360133 4.704327 2.593737 4.757575 4.084584 3.746596 5.465640 0.000000 4.905575 1.413992 5.958593 3.570696 6.045073 2.462467 3.409368 4.743266 3.657846 2.594002 4.779261 4.590449 3.749037 5.323191 0.000000 2.456109 4.805224 4.698067 6.196318 3.754758 5.713992 3.492460 5.324170 3.017757 4.675248 4.622664 4.484349 5.721538 1.421857 4.646971 0.000000 5.046397 2.454088 6.478746 4.704639 6.333997 3.757775 3.477935 5.324995 4.040416 3.020201 4.931369 5.257578 4.493136 5.157166 1.421747 4.233267 0.000000 2.461444 6.519629 4.149916 7.276631 2.863440 7.158245 4.612763 5.721460 3.870374 6.085762 5.053227 4.755910 6.684097 1.422806 6.739989 2.459309 6.515296 0.000000 5.825276 2.463127 6.799784 4.148874 6.920726 2.861769 4.699504 5.788509 4.631952 3.870174 6.045991 5.443270 4.753844 6.194076 1.422871 5.460087 2.458867 7.577657 0.000000 3.743679 6.025514 5.975776 7.563521 4.911717 6.999518 4.793176 6.705352 4.429127 5.945709 5.893998 5.880572 7.085909 2.451751 5.646404 1.411661 5.007684 2.828057 6.345295 0.000000 6.052912 3.743307 7.680517 5.982851 7.409850 4.915575 4.787779 6.710145 5.218598 4.432051 6.273048 6.526661 5.889345 5.902319 2.453171 4.739262 1.412014 7.170810 2.829555 5.167020 0.000000 3.742527 7.450501 5.554411 8.460334 4.270347 8.208245 5.650489 7.017714 5.039762 7.095446 6.229609 6.084233 7.873006 2.447444 7.448202 2.823489 7.025929 1.407846 8.222340 2.438735 7.442381 0.000000 6.704071 3.743111 7.944195 5.554428 7.906386 4.269408 5.724025 7.074793 5.678334 5.039760 7.170009 6.669196 6.083693 6.813386 2.446973 5.846602 2.821943 8.134299 1.407800 6.456752 2.438949 8.566371 0.000000 4.255910 7.254220 6.345656 8.600177 5.131743 8.154469 5.739556 7.454785 5.280190 7.050251 6.602117 6.572104 8.061356 2.841532 6.992747 2.455288 6.390798 2.457933 7.696526 1.412616 6.570779 1.416473 7.831667 0.000000 6.816833 4.255681 8.348870 6.349049 8.137532 5.132977 5.775559 7.485243 5.941088 5.281509 7.281792 7.152335 6.576127 6.694067 2.841715 5.534130 2.454175 7.958176 2.458561 5.916708 1.412356 8.210953 1.416604 7.308715 0.000000 2.813400 3.161307 4.212306 4.463305 3.912362 4.297009 1.100179 3.349593 2.248332 2.259581 2.270763 3.444060 3.457615 3.151213 3.565908 2.989430 3.186049 4.361485 4.906122 4.117860 4.344000 5.187697 5.710990 5.100980 5.493516 0.000000 4.173572 4.403374 2.773401 3.117880 3.823560 4.190890 3.353096 1.098530 3.446243 3.458342 2.280513 2.230154 2.251734 5.526710 5.758467 6.289864 6.388824 6.392737 6.744903 7.658696 7.782782 7.737989 8.069625 8.306583 8.538231 4.355801 0.000000 2.138542 2.540062 3.260579 3.405691 3.174961 2.974766 2.240549 3.259883 1.101888 2.757774 3.404704 2.268261 3.353934 2.890732 2.998387 2.930801 3.540234 4.242302 3.754219 4.285312 4.592483 5.259055 4.750533 5.292106 5.118651 2.746949 4.257779 0.000000 4.733900 2.132983 5.303238 3.251975 5.578221 3.173580 2.214356 3.242424 3.504678 1.103701 2.848790 4.025692 2.262942 5.452244 2.908198 5.231124 2.987832 6.748129 4.240052 6.378956 4.336653 7.658265 5.267006 7.511990 5.321630 2.516909 4.109787 3.740213 0.000000 4.091008 4.103816 4.063969 4.161720 4.381203 4.730986 2.232499 2.234964 3.435917 2.638087 1.103724 3.421419 2.659998 4.998575 5.148436 5.404025 5.178205 5.931386 6.480885 6.591191 6.515587 7.021468 7.579329 7.322434 7.609261 2.691356 2.704496 4.326007 2.666522 0.000000 2.766713 4.651481 2.720107 4.660007 2.773999 5.181704 2.236607 2.234347 2.721323 3.413976 1.102463 2.689278 3.416058 3.711394 5.624265 4.504526 5.675038 4.418682 6.870784 5.691358 6.942440 5.618921 7.936468 6.177532 7.982081 2.677141 2.692364 3.807250 3.872412 1.792737 0.000000 3.131021 3.537784 2.136709 2.520901 3.044216 3.014538 3.300772 2.223128 2.279231 3.459610 3.396973 1.100699 2.773187 4.458630 4.640730 5.105504 5.554852 5.471263 5.237759 6.489329 6.774141 6.774742 6.511860 7.224915 7.198229 4.302099 2.685964 2.513583 4.532207 4.325399 3.771938 0.000000 5.265479 3.113811 4.723178 2.129271 5.536404 3.035171 3.272090 2.210535 4.004744 2.269981 2.897667 3.485623 1.102454 6.431900 4.450568 6.683099 5.122727 7.610754 5.445533 8.018448 6.505281 8.795848 6.755922 8.989298 7.223795 4.159332 2.493299 4.441306 2.485462 2.750146 3.918288 3.716246 0.000000 2.704689 3.858612 4.807593 5.473598 4.111788 4.853852 2.995244 4.973454 2.678184 3.904019 4.370729 4.240756 5.086229 2.194403 3.573284 1.094957 3.167828 3.457839 4.406330 2.169611 3.733834 3.918247 4.814942 3.440225 4.533827 2.524850 6.018509 2.351826 4.436631 5.093610 4.518884 4.773637 6.041745 0.000000 4.725065 2.697315 6.184432 4.812663 5.990824 4.112437 2.906462 4.936146 3.814687 2.676554 4.266762 5.054961 4.249578 4.827018 2.191452 3.995962 1.094709 6.136791 3.455702 4.792352 2.171419 6.666035 3.916575 6.102760 3.440323 2.404111 5.986808 3.610130 2.440924 4.394257 4.967460 5.552732 4.807145 3.045768 0.000000 2.683860 7.001925 3.776430 7.442597 2.502435 7.496482 4.981786 5.671679 4.167858 6.468670 5.116690 4.706789 6.831406 2.176000 7.402269 3.444661 7.302883 1.092617 8.255348 3.920592 8.071527 2.183106 8.929238 3.452623 8.855616 4.903509 6.175967 4.692677 7.181549 6.016274 4.333672 5.418043 7.718944 4.356923 6.894428 0.000000 6.091912 2.687798 6.745344 3.772696 7.027988 2.499393 5.094640 5.763615 4.841634 4.167599 6.295205 5.368089 4.701332 6.631121 2.176597 6.075780 3.444651 7.998756 1.092553 7.055851 3.922050 8.751440 2.182858 8.350011 3.452952 5.502554 6.618884 3.954306 4.673075 6.779524 7.139791 4.951294 5.376750 5.078793 4.354788 8.575294 0.000000 4.620625 6.171873 6.862809 7.938061 5.877500 7.230270 5.279853 7.342555 5.063678 6.238098 6.523662 6.589603 7.519815 3.439731 5.551880 2.167381 4.750667 3.923848 6.146100 1.095848 4.620067 3.436153 6.030673 2.179770 5.313076 4.519282 8.352053 4.766131 6.560527 7.134933 6.453593 7.141966 8.423559 2.481118 4.638935 5.016330 6.958412 0.000000 6.476755 4.620275 8.256328 6.872084 7.865829 5.882668 5.242621 7.328042 5.807707 5.067879 6.681676 7.201379 6.601673 6.144177 3.441499 4.889591 2.168911 7.306142 3.925278 5.075076 1.095756 7.413312 3.436105 6.424109 2.179246 4.593483 8.402833 5.298780 4.832254 6.842567 7.265669 7.568692 7.170874 4.014315 2.485877 8.261914 5.017738 4.393741 0.000000 4.622181 8.506548 6.204237 9.417780 4.908008 9.225199 6.622412 7.848594 5.998634 8.103650 7.059283 6.915240 8.808077 3.436443 8.538756 3.919316 8.115983 2.164027 9.303723 3.434076 8.513930 1.095842 9.638294 2.180870 9.274524 6.178475 8.484550 6.270841 8.664121 7.833364 6.340897 7.604314 9.710938 5.014070 7.732265 2.505450 9.811005 4.346168 8.446237 0.000000 7.534663 4.623327 8.692143 6.202578 8.686460 4.906127 6.712273 7.919243 6.533286 5.998305 8.135094 7.433422 6.912632 7.641932 3.435860 6.692500 3.917611 8.925069 2.163674 7.242095 3.433823 9.327656 1.095680 8.579155 2.180540 6.753937 8.875795 5.543249 6.269969 8.578633 8.898973 7.149945 7.577004 5.707904 5.012251 9.708343 2.504778 6.785692 4.345476 10.377317 0.000000 5.350809 8.194789 7.428614 9.635693 6.201060 9.135372 6.753074 8.530827 6.351778 8.028684 7.633552 7.664088 9.101366 3.936429 7.819679 3.447664 7.117536 3.448939 8.461946 2.182253 7.121663 2.185721 8.450449 1.094899 7.814376 6.044811 9.387750 6.316095 8.428836 8.304817 7.202237 8.304447 10.016280 4.342489 6.851555 4.357996 9.163513 2.518012 6.852485 2.518198 9.153640 0.000000 7.708510 5.350426 9.337820 7.431848 9.053870 6.202023 6.786014 8.559295 6.932256 6.353219 8.305107 8.188932 7.668275 7.448599 3.936459 6.199229 3.446735 8.634757 3.449140 6.367070 2.181786 8.738051 2.185546 7.712997 1.094746 6.421099 9.619061 6.094552 6.347378 8.620908 8.966526 8.233269 8.304679 5.279829 4.343437 9.584018 4.357722 5.617559 2.517131 9.767371 2.517430 8.085027 0.000000 0.2861634 0.2080052 0.1342873 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= 279 279 279 279 280 MxSgAt= 43 MxSgA2= 43. 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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= 17391 NPrTT= 89832 LenC2= 15398 LenP2D= 49047. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 286 RedAO= T EigKep= 7.45D-04 NBF= 286 NBsUse= 286 1.00D-06 EigRej= -1.00D+00 NBFU= 286 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= 279 279 279 280 280 MxSgAt= 43 MxSgA2= 43. 1 Closed 1 0 1 -1061.44726155501 -1061.42386297318 0.023398581830 -1061.65503726537 -0.231174292183 -1061.61885242052 0.036184844852 -1061.79422508272 -0.175372662207 -1061.80417002660 -0.009944943878 -1061.80507272726 -0.000902700659 -1061.80533412269 -0.000261395431 -1061.80534902823 -0.000014905538 -1061.80567010564 -0.000321077415 -1061.80566943232 0.000000673320 -1061.80567059586 -0.000001163540 -1061.80567110635 -0.000000510483 -1061.80567121982 -0.000000113471 -1061.80567122804 -0.000000008220 -1061.80567122841 -0.000000000372 -1061.80567122866 -0.000000000248 -1061.80567122870 -0.000000000046 -1061.80567123 18 1.057447954340e+03 -6.810043933711e+03 2.519941783737e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=854289625. IVT= 267456 IEndB= 267456 NGot= 939524096 MDV= 97054280 LenX= 97054280 LenY= 96972043 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= 41041 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 3.09457593e-01 1.04153494e+00 -1.73860989e+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 7 7 7 7 7 7 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 0.022380922 0.012598685 -0.011883631 -0.017923203 0.009839054 -0.022024194 0.023189541 -0.058550644 0.013836915 -0.014351467 -0.063854608 0.004156666 -0.048035279 0.036371946 -0.000948298 0.030512290 0.047238705 0.025020272 -0.001399126 0.000539070 -0.003824669 -0.001993123 -0.003919804 -0.001129220 0.002957029 0.004411077 0.002739444 0.004486667 0.001915938 -0.003879269 -0.004659298 0.000783024 0.004221898 0.006158899 0.012726710 -0.000529181 0.002852467 0.011227461 -0.009171192 0.004871108 -0.019434456 0.006276452 0.000097925 -0.022573808 0.001749691 0.004494370 -0.001828829 -0.000269920 -0.001878571 -0.002118072 -0.002545104 -0.004248861 -0.007910980 0.003325223 0.003804827 -0.006705527 0.006411789 0.006380806 0.007542466 -0.003426487 -0.004669183 0.006144516 -0.007676908 -0.009396317 0.001597599 0.000871540 0.005349804 0.004126355 0.006864124 -0.004968442 0.010158552 -0.002344514 0.002716506 0.011746527 0.000585896 -0.000588605 0.001190167 -0.000893572 -0.000005682 -0.000123354 0.000828745 -0.001831144 -0.002587801 -0.002530969 -0.002357137 -0.000172520 0.002572099 0.005203603 -0.000741855 -0.003028159 -0.002223307 0.001018246 0.003386291 -0.003709618 -0.000048256 -0.004914146 -0.001437066 0.002489443 0.003846678 0.004252204 -0.000934156 0.000015652 -0.002603779 -0.002801733 -0.003776397 0.001076838 -0.002674671 0.000672028 -0.000750237 -0.002731709 -0.000235828 0.002556379 0.002856426 -0.001051965 -0.001448912 0.002104608 -0.002782000 -0.003516387 0.000135828 0.000451282 0.001855779 0.000891622 0.002402962 -0.002101774 0.005023117 -0.001227833 0.000898557 0.005035643 -0.000142189 0.063854608 0.012559733 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1061.81896892203 -1061.81898801780 -0.000019095764 -1061.81898755947 0.000000458329 -1061.81898818322 -0.000000623756 -1061.81898824388 -0.000000060659 -1061.81898826758 -0.000000023698 -1061.81898826818 -0.000000000601 -1061.81898826829 -0.000000000111 -1061.81898826826 0.000000000027 -1061.81898827 9 1.056678289329e+03 -6.760872280305e+03 2.495862430345e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=854289625. IVT= 267456 IEndB= 267456 NGot= 939524096 MDV= 97054280 LenX= 97054280 LenY= 96972043 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= 41041 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -14.091021 -14.082337 -14.075233 -14.066964 -14.043013 -14.034716 -9.973722 -9.968385 -9.965296 -9.959335 -9.958368 -9.947565 -9.939056 -9.935832 -9.922115 -9.921558 -9.920582 -9.917867 -9.913957 -9.913073 -9.911700 -9.911268 -9.909918 -9.905521 -9.904859 -1.010785 -1.002618 -0.863728 -0.853945 -0.832527 -0.780647 -0.771960 -0.734666 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1.303718 1.333627 1.349658 1.368679 1.405562 1.422011 1.446742 1.480013 1.500041 1.504486 1.533902 1.595983 1.656137 22.276487 22.284123 22.438070 22.537771 22.546076 22.553245 22.560999 22.574134 22.580131 22.618209 22.621534 22.634758 22.643999 22.653221 22.660950 22.672206 22.682653 22.761791 22.773741 31.317471 31.358068 31.508320 31.520244 31.549548 31.572841 22.047348 22.047342 22.043978 22.043952 22.046408 22.046369 15.957781 15.956520 15.957397 15.956510 15.956249 15.955643 15.957085 15.957507 15.956356 15.954818 15.955787 15.955885 15.954533 15.956129 15.955652 15.954683 15.955993 15.954560 15.956171 1.970476 1.981943 2.003511 2.011913 1.400773 1.582218 1.581428 1.659951 1.619219 1.605825 1.705561 1.672452 1.613845 1.724378 1.634477 1.719710 1.711524 1.485392 1.482537 1.560960 1.579714 1.590541 1.352382 1.260457 1.156335 1.091983 1.255413 1.274405 1.408735 1.361802 1.423824 1.353550 1.344134 1.460274 1.433619 1.275276 1.191802 1.351160 1.210942 1.374494 1.345326 1.436590 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2.056250 2.034052 2.032889 2.027851 1.915013 1.863616 2.088336 2.008133 1.816235 1.912488 1.972418 1.864437 2.071466 2.025215 2.026692 2.006003 2.217455 2.160000 2.498324 3.380905 1.754157 2.075329 1.955538 1.908772 2.067837 1.890201 2.148150 2.078336 2.578858 2.573040 2.466368 2.273309 2.255596 2.257070 2.244168 2.434902 2.455813 2.824602 2.780438 2.688552 2.899430 2.757915 2.769933 2.884599 2.817091 2.852945 2.828777 2.868387 2.808062 2.971600 2.958702 3.001279 3.019065 3.093846 3.059961 2.976763 3.028108 2.948029 2.965815 2.631495 2.927331 2.718438 2.789925 2.880285 2.726886 2.945286 2.837350 3.033794 3.185737 2.793756 2.872061 2.889892 3.280325 3.100180 3.384452 3.363438 3.467154 3.319673 3.332554 3.164196 3.595157 4.112942 3.793600 57.409865 57.410611 57.422037 57.408648 57.406803 57.410470 57.407279 57.414045 57.416811 57.418059 57.391759 57.391910 57.382660 57.377515 57.376332 57.396578 57.397156 57.381566 57.381698 80.102653 80.098567 80.048276 80.047680 80.064992 80.062391 1.056678289329D+03 PT5011.300S 2018-01-21T05:55:40.000+01:00 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 N N N N N N 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 -0.282989 -0.270058 -0.078732 -0.073703 0.002542 0.005449 -0.196541 -0.134993 -0.187158 -0.230848 -0.555312 -0.354333 -0.334617 0.406007 0.425548 -0.348928 -0.348808 -0.385825 -0.396885 -0.241260 -0.239561 -0.202370 -0.199123 -0.262497 -0.255659 0.293193 0.279335 0.301718 0.281334 0.245425 0.273885 0.306123 0.275370 0.268464 0.253943 0.279168 0.285032 0.228982 0.231846 0.231846 0.234651 0.233497 0.236844 0.00000 -14.03472 -9.97372 -9.96839 -9.96530 -9.95933 -9.95837 -9.94757 -9.93906 -9.93583 -9.92212 -9.92156 -9.92058 -9.91787 -9.91396 -9.91307 -9.91170 -9.91127 -9.90992 -9.90552 -9.90486 -1.01078 -1.00262 -0.86373 -0.85394 -0.83253 -0.78065 -0.77196 -0.73467 -0.70093 -0.69253 -0.68582 -0.68281 -0.67946 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0.37151 0.37562 0.37930 0.38204 0.38839 0.39269 0.39389 0.39643 0.40243 0.40409 0.41031 0.41384 0.41771 0.42077 0.42193 0.42743 0.43447 0.43720 0.44495 0.44779 0.45567 0.46090 0.46962 0.48124 0.48288 0.49724 0.50422 0.51368 0.51880 0.52944 0.53778 0.54443 0.55342 0.56474 0.57017 0.57643 0.58468 0.59742 0.60703 0.61306 0.61767 0.62108 0.63121 0.63799 0.64550 0.65391 0.66797 0.67322 0.68457 0.69185 0.69961 0.71918 0.72662 0.75725 0.76644 0.77498 0.80010 0.83778 0.85083 0.88326 0.89624 0.90097 0.90881 0.92001 0.93731 0.93788 0.95149 0.95950 0.96864 0.97057 0.98277 0.98870 0.99620 1.00737 1.02535 1.03586 1.05001 1.06063 1.08986 1.09748 1.11195 1.13999 1.14903 1.15412 1.17137 1.18716 1.19773 1.23069 1.23814 1.26308 1.29221 1.29905 1.30372 1.33363 1.34966 1.36868 1.40556 1.42201 1.44674 1.48001 1.50004 1.50449 1.53390 1.59598 1.65614 22.27649 22.28412 22.43807 22.53777 22.54608 22.55325 22.56100 22.57413 22.58013 22.61821 22.62153 22.63476 22.64400 22.65322 22.66095 22.67221 22.68265 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 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 1.15929 0.83080 0.82931 0.76504 0.93143 0.95871 1.15084 0.13654 0.11814 0.40123 1.15928 0.83082 0.82875 0.76674 1.08597 0.97501 0.98302 0.32583 0.13132 0.18569 1.16016 0.82985 0.91740 0.86383 0.87825 1.01975 0.89413 0.06028 0.20635 0.25283 1.16014 0.82988 0.91685 0.85783 0.87351 0.95855 0.96589 0.19248 0.11374 0.20745 1.16031 0.82969 0.93781 0.83676 1.10725 0.82281 0.82286 0.21697 0.03388 0.24063 1.16033 0.82967 0.93862 0.83979 0.91667 0.87481 0.95691 0.25127 0.02446 0.21313 1.17437 0.81400 0.72480 0.60309 0.83998 0.89859 0.86642 0.02364 0.17517 0.07762 1.17438 0.81406 0.73053 0.57740 0.83107 0.93088 0.84257 0.00622 0.21962 0.00546 1.17434 0.81402 0.72799 0.61360 0.79239 0.90905 0.89612 0.02263 0.14715 0.07155 1.17435 0.81405 0.72648 0.62049 0.85399 0.84710 0.89232 0.05176 0.05378 0.18114 1.17430 0.81414 0.72040 0.66814 0.92787 0.83352 0.89550 0.26284 0.08349 0.16732 1.17441 0.81388 0.73353 0.65180 0.83095 0.83764 0.92142 0.09028 0.07612 0.22697 1.17442 0.81391 0.73261 0.64902 0.87181 0.89374 0.81782 0.11130 0.15334 0.12419 1.17438 0.81412 0.76798 0.30464 0.93225 0.83047 0.81872 -0.15178 -0.06033 0.17484 1.17438 0.81412 0.76779 0.30006 0.85599 0.81135 0.91421 0.07533 -0.08176 -0.05133 1.17432 0.81410 0.74876 0.53352 0.93090 0.89925 0.80410 0.16632 0.02898 0.25042 1.17432 0.81413 0.74826 0.52657 0.85034 0.90968 0.87415 0.22158 0.04116 0.18516 1.17433 0.81411 0.74953 0.54962 0.89658 0.93985 0.79300 0.10335 0.11964 0.23519 1.17433 0.81410 0.74963 0.55183 0.82310 0.92424 0.88163 0.18555 0.08233 0.19639 1.17442 0.81411 0.75486 0.53609 0.92099 0.91814 0.76369 0.00928 0.10063 0.24133 1.17442 0.81412 0.75481 0.53627 0.81502 0.90783 0.87988 0.15478 0.05830 0.13810 1.17442 0.81413 0.75596 0.52957 0.93774 0.90384 0.75943 0.13701 -0.03678 0.22610 1.17443 0.81412 0.75632 0.53194 0.81973 0.90538 0.87553 0.20387 -0.00559 0.12222 1.17440 0.81419 0.75305 0.53118 0.90779 0.92252 0.77985 0.01342 0.12624 0.23666 1.17440 0.81419 0.75342 0.53383 0.82088 0.92661 0.86206 0.16099 0.15072 0.05824 0.51765 0.19342 0.51457 0.20563 0.51519 0.17696 0.51607 0.19302 0.51412 0.24408 0.51154 0.21224 0.51139 0.17726 0.51443 0.20669 0.51687 0.22757 0.51762 0.24196 0.51157 0.20973 0.51120 0.20556 0.51590 0.25794 0.51572 0.25562 0.51574 0.25656 0.51537 0.25404 0.51565 0.25469 0.51529 0.25179 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 N N N N N N 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 -0.281330 -0.272439 -0.082833 -0.076334 -0.008978 -0.005669 -0.197682 -0.132181 -0.168838 -0.215461 -0.547527 -0.356997 -0.342156 0.394720 0.419838 -0.350662 -0.345366 -0.375215 -0.383156 -0.233537 -0.233520 -0.201441 -0.197955 -0.259295 -0.255322 0.288931 0.279794 0.307856 0.290908 0.241797 0.276216 0.311351 0.278876 0.255562 0.240418 0.278701 0.283244 0.226158 0.228659 0.227703 0.230582 0.229664 0.232918 0.00000 4.58555310e-01 9.80207607e-01 -1.73046675e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.1655 2.4914 -4.3984 5.1877 -154.0229 -141.6319 -145.4650 -0.6179 1.2503 10.0682 -6.9830 5.4081 1.5749 -0.6179 1.2503 10.0682 -58.2114 52.3507 -8.8837 13.6247 67.0874 3.3998 15.4364 -3.1854 -50.6905 10.1594 -5813.4511 -4060.1304 -780.2950 -23.0760 259.9240 49.1590 165.3102 202.6124 121.7483 -1667.5080 -1188.8570 -869.8352 166.4259 77.2137 38.2080 0 -1061.8189883 8.67E-9 2.328E-5 -5.1916792,4.0207643,1.1709149,-0.4594214,0.929602,7.4854877 C01 [X(C19H18N6)] 0.4585553 0.9802076 -1.7304667 @ 0.000062678 0.000072504 -0.000051083 -0.000017384 0.000055286 -0.000068565 0.000038288 -0.000022421 -0.000014526 -0.000044704 -0.000038532 -0.000013971 -0.000118062 -0.000009802 0.000051764 0.000074319 0.000023539 0.000083061 0.000021864 0.000018221 0.000020279 -0.000015326 0.000008879 -0.000004892 -0.000002103 -0.000010468 -0.000015957 -0.000044601 -0.000006732 -0.000003874 -0.000012128 -0.000014097 -0.000026584 0.000041010 -0.000008552 0.000014563 0.000003597 -0.000006512 -0.000005628 0.000007627 -0.000042186 0.000012688 -0.000016768 -0.000043756 0.000012770 -0.000002684 -0.000000703 0.000005394 0.000006742 -0.000001823 -0.000003562 -0.000018687 0.000011840 -0.000013348 0.000006212 0.000014384 0.000015801 0.000003978 0.000005759 -0.000009272 -0.000004443 0.000007620 -0.000003678 0.000002835 -0.000002475 -0.000003048 -0.000001270 -0.000001419 0.000001325 -0.000006430 0.000006719 0.000002182 0.000006943 0.000005358 0.000004551 -0.000002373 0.000008947 -0.000000269 0.000001248 0.000000678 -0.000000755 0.000001657 -0.000013158 0.000006743 0.000006299 -0.000010392 0.000002537 0.000008843 0.000008716 0.000000816 0.000011321 0.000002259 0.000003828 0.000000339 0.000007718 0.000007693 -0.000001212 -0.000002702 0.000000246 0.000007120 -0.000005579 -0.000011384 -0.000005242 -0.000002282 0.000003735 0.000003392 -0.000005181 -0.000001065 -0.000004300 -0.000007508 0.000001288 0.000001004 -0.000002425 -0.000001324 0.000000687 -0.000002246 0.000002940 -0.000000599 -0.000000505 -0.000003271 -0.000000744 -0.000000874 0.000002906 -0.000000270 0.000002216 -0.000003655 0.000001327 0.000001687 0.000002604 312.2434999999998 AuxInfo=1/0/N:24,25,20,22,21,23,16,18,17,19,11,14,15,8,7,12,13,9,10,3,4,5,6,1,2/E:(1,2)(3,4,5,6)(7,8,9,10)(12,13)(16,17)(18,19)(20,21)(22,23)(24,25)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.3,13.3,20.2,21.2,22.2,23.2/rA:43NNN2N2N2N2CCCCCCCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;s1s3;s2s4;;;s1s7;s2s7;s7s8;s3s8s9;s4s8s10;s1;s2;s14;s15;s14;s15;s16;s17;s18;s19;s20s22;s21s23;s7;s8;s9;s10;s11;s11;s12;s13;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2031 CBGUSER 000243235 EM64L-G09RevD.01 21-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 123 C1[X(C19H18N6)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 312.2434999999998 0 1 AuxInfo=1/0/N:24,25,20,22,21,23,16,18,17,19,11,14,15,8,7,12,13,9,10,3,4,5,6,1,2/E:(1,2)(3,4,5,6)(7,8,9,10)(12,13)(16,17)(18,19)(20,21)(22,23)(24,25)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.3,13.3,20.2,21.2,22.2,23.2/rA:43NNN2N2N2N2CCCCCCCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;s1s3;s2s4;;;s1s7;s2s7;s7s8;s3s8s9;s4s8s10;s1;s2;s14;s15;s14;s15;s16;s17;s18;s19;s20s22;s21s23;s7;s8;s9;s10;s11;s11;s12;s13;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-8851.inp" -scrdir="/scratch/" chk=000243235-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 000243235 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 14 14 14 14 14 14 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 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 2 2 2 2 2 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000390 0.000088 0.023598 0.005615 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.901311e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2146.5126075703 286 672 286 87 87 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 43 43 43 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 312.2434999999998 AuxInfo=1/0/N:24,25,20,22,21,23,16,18,17,19,11,14,15,8,7,12,13,9,10,3,4,5,6,1,2/E:(1,2)(3,4,5,6)(7,8,9,10)(12,13)(16,17)(18,19)(20,21)(22,23)(24,25)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.3,13.3,20.2,21.2,22.2,23.2/rA:43NNN2N2N2N2CCCCCCCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;s1s3;s2s4;;;s1s7;s2s7;s7s8;s3s8s9;s4s8s10;s1;s2;s14;s15;s14;s15;s16;s17;s18;s19;s20s22;s21s23;s7;s8;s9;s10;s11;s11;s12;s13;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.349752 0.000000 2.248308 4.950625 0.000000 4.830874 2.252584 4.339908 0.000000 1.414448 5.271280 1.297169 5.179048 0.000000 4.831781 1.418922 4.880857 1.298498 5.475171 0.000000 2.551430 2.606342 3.439659 3.475214 3.444895 3.496463 0.000000 3.390032 3.437615 2.545685 2.597791 3.383459 3.438688 2.301087 0.000000 1.484617 2.912870 2.463151 3.429284 2.404602 3.380975 1.564303 2.458729 0.000000 3.891257 1.480017 4.365077 2.462454 4.697801 2.402332 1.567041 2.471271 2.538851 0.000000 3.049562 3.714336 3.034375 3.742512 3.328611 4.261727 1.558229 1.557169 2.427234 2.393328 0.000000 2.353379 3.482256 1.524628 2.884482 2.316843 3.379058 2.461737 1.553970 1.574499 3.006288 2.408537 0.000000 4.287909 2.353276 3.901610 1.519085 4.647830 2.313277 2.460154 1.563924 2.961150 1.577544 2.398673 2.529271 0.000000 1.414387 5.112033 3.567961 6.013802 2.461557 5.804825 3.360133 4.704327 2.593737 4.757575 4.084584 3.746596 5.465640 0.000000 4.905575 1.413992 5.958593 3.570695 6.045073 2.462466 3.409369 4.743266 3.657846 2.594002 4.779261 4.590449 3.749037 5.323191 0.000000 2.456109 4.805224 4.698067 6.196318 3.754757 5.713992 3.492461 5.324169 3.017756 4.675248 4.622664 4.484349 5.721537 1.421856 4.646972 0.000000 5.046397 2.454088 6.478746 4.704638 6.333997 3.757774 3.477935 5.324994 4.040416 3.020200 4.931370 5.257578 4.493136 5.157166 1.421747 4.233268 0.000000 2.461444 6.519630 4.149916 7.276631 2.863440 7.158245 4.612763 5.721460 3.870374 6.085763 5.053227 4.755910 6.684097 1.422806 6.739990 2.459308 6.515297 0.000000 5.825275 2.463126 6.799784 4.148874 6.920726 2.861768 4.699504 5.788509 4.631952 3.870173 6.045991 5.443270 4.753843 6.194076 1.422870 5.460087 2.458867 7.577657 0.000000 3.743678 6.025515 5.975777 7.563521 4.911718 6.999518 4.793177 6.705351 4.429127 5.945709 5.893998 5.880572 7.085909 2.451751 5.646405 1.411662 5.007685 2.828057 6.345295 0.000000 6.052911 3.743306 7.680516 5.982850 7.409849 4.915574 4.787779 6.710144 5.218597 4.432050 6.273048 6.526661 5.889344 5.902319 2.453171 4.739261 1.412014 7.170809 2.829555 5.167020 0.000000 3.742527 7.450502 5.554411 8.460334 4.270347 8.208246 5.650490 7.017714 5.039762 7.095447 6.229609 6.084233 7.873007 2.447444 7.448203 2.823489 7.025930 1.407846 8.222341 2.438735 7.442381 0.000000 6.704071 3.743111 7.944194 5.554427 7.906385 4.269408 5.724025 7.074792 5.678333 5.039760 7.170009 6.669196 6.083693 6.813385 2.446973 5.846602 2.821942 8.134299 1.407800 6.456752 2.438948 8.566371 0.000000 4.255910 7.254220 6.345657 8.600177 5.131743 8.154468 5.739557 7.454784 5.280190 7.050251 6.602117 6.572104 8.061356 2.841532 6.992747 2.455288 6.390798 2.457933 7.696525 1.412616 6.570778 1.416473 7.831667 0.000000 6.816833 4.255680 8.348870 6.349048 8.137532 5.132976 5.775559 7.485243 5.941088 5.281509 7.281792 7.152336 6.576126 6.694068 2.841715 5.534130 2.454175 7.958176 2.458561 5.916709 1.412357 8.210954 1.416603 7.308715 0.000000 2.813399 3.161307 4.212306 4.463305 3.912362 4.297009 1.100179 3.349592 2.248331 2.259581 2.270763 3.444060 3.457615 3.151213 3.565908 2.989430 3.186049 4.361485 4.906121 4.117860 4.343999 5.187697 5.710990 5.100980 5.493515 0.000000 4.173572 4.403375 2.773400 3.117881 3.823560 4.190890 3.353096 1.098531 3.446243 3.458343 2.280513 2.230154 2.251734 5.526710 5.758468 6.289863 6.388824 6.392738 6.744903 7.658696 7.782781 7.737990 8.069624 8.306583 8.538231 4.355801 0.000000 2.138542 2.540062 3.260579 3.405690 3.174961 2.974765 2.240550 3.259883 1.101888 2.757774 3.404703 2.268261 3.353933 2.890733 2.998387 2.930801 3.540234 4.242303 3.754218 4.285312 4.592482 5.259056 4.750533 5.292107 5.118651 2.746948 4.257779 0.000000 4.733900 2.132984 5.303238 3.251975 5.578221 3.173580 2.214356 3.242424 3.504678 1.103701 2.848790 4.025693 2.262942 5.452244 2.908199 5.231124 2.987832 6.748130 4.240052 6.378956 4.336652 7.658265 5.267006 7.511990 5.321631 2.516909 4.109787 3.740213 0.000000 4.091008 4.103816 4.063969 4.161720 4.381204 4.730985 2.232498 2.234964 3.435917 2.638087 1.103725 3.421419 2.659998 4.998575 5.148436 5.404025 5.178205 5.931387 6.480885 6.591191 6.515586 7.021468 7.579328 7.322434 7.609261 2.691357 2.704497 4.326007 2.666522 0.000000 2.766713 4.651482 2.720108 4.660007 2.773999 5.181704 2.236607 2.234347 2.721323 3.413976 1.102463 2.689278 3.416058 3.711394 5.624265 4.504526 5.675038 4.418683 6.870784 5.691358 6.942440 5.618922 7.936467 6.177532 7.982081 2.677141 2.692364 3.807250 3.872412 1.792737 0.000000 3.131022 3.537784 2.136709 2.520901 3.044216 3.014538 3.300772 2.223127 2.279231 3.459611 3.396972 1.100699 2.773187 4.458630 4.640730 5.105503 5.554852 5.471264 5.237758 6.489329 6.774140 6.774743 6.511859 7.224915 7.198229 4.302098 2.685964 2.513583 4.532207 4.325399 3.771938 0.000000 5.265478 3.113811 4.723177 2.129271 5.536404 3.035172 3.272090 2.210535 4.004743 2.269981 2.897667 3.485624 1.102455 6.431900 4.450568 6.683099 5.122726 7.610755 5.445533 8.018448 6.505280 8.795848 6.755922 8.989298 7.223795 4.159331 2.493299 4.441306 2.485462 2.750145 3.918288 3.716246 0.000000 2.704689 3.858612 4.807593 5.473598 4.111788 4.853852 2.995245 4.973453 2.678184 3.904019 4.370730 4.240756 5.086229 2.194403 3.573285 1.094958 3.167828 3.457839 4.406330 2.169611 3.733833 3.918247 4.814941 3.440224 4.533828 2.524850 6.018509 2.351826 4.436631 5.093610 4.518884 4.773637 6.041745 0.000000 4.725065 2.697315 6.184433 4.812662 5.990824 4.112437 2.906463 4.936146 3.814687 2.676553 4.266763 5.054962 4.249578 4.827018 2.191452 3.995963 1.094709 6.136791 3.455701 4.792352 2.171418 6.666035 3.916574 6.102759 3.440323 2.404111 5.986809 3.610130 2.440924 4.394257 4.967461 5.552732 4.807145 3.045768 0.000000 2.683860 7.001926 3.776430 7.442597 2.502434 7.496481 4.981786 5.671678 4.167858 6.468671 5.116690 4.706789 6.831406 2.176000 7.402270 3.444660 7.302883 1.092617 8.255348 3.920592 8.071526 2.183106 8.929237 3.452623 8.855616 4.903509 6.175967 4.692677 7.181549 6.016274 4.333672 5.418043 7.718944 4.356922 6.894428 0.000000 6.091912 2.687797 6.745344 3.772695 7.027989 2.499393 5.094640 5.763615 4.841634 4.167599 6.295205 5.368089 4.701332 6.631121 2.176596 6.075780 3.444650 7.998756 1.092552 7.055852 3.922050 8.751441 2.182858 8.350011 3.452952 5.502554 6.618884 3.954306 4.673075 6.779523 7.139790 4.951294 5.376750 5.078793 4.354788 8.575294 0.000000 4.620625 6.171874 6.862809 7.938061 5.877500 7.230270 5.279854 7.342555 5.063678 6.238099 6.523663 6.589603 7.519815 3.439732 5.551881 2.167382 4.750668 3.923848 6.146100 1.095848 4.620067 3.436153 6.030673 2.179769 5.313076 4.519282 8.352053 4.766132 6.560527 7.134934 6.453593 7.141967 8.423560 2.481118 4.638936 5.016330 6.958412 0.000000 6.476754 4.620275 8.256328 6.872083 7.865829 5.882667 5.242621 7.328041 5.807707 5.067878 6.681676 7.201379 6.601673 6.144177 3.441499 4.889591 2.168911 7.306142 3.925278 5.075076 1.095756 7.413313 3.436105 6.424108 2.179246 4.593482 8.402833 5.298780 4.832254 6.842567 7.265668 7.568692 7.170874 4.014315 2.485877 8.261914 5.017738 4.393742 0.000000 4.622181 8.506549 6.204237 9.417780 4.908008 9.225199 6.622413 7.848594 5.998634 8.103650 7.059283 6.915240 8.808077 3.436443 8.538757 3.919316 8.115984 2.164027 9.303723 3.434076 8.513930 1.095842 9.638294 2.180871 9.274525 6.178476 8.484550 6.270841 8.664121 7.833364 6.340897 7.604314 9.710938 5.014070 7.732266 2.505450 9.811006 4.346168 8.446238 0.000000 7.534663 4.623326 8.692143 6.202578 8.686460 4.906127 6.712273 7.919242 6.533287 5.998305 8.135095 7.433423 6.912632 7.641932 3.435860 6.692501 3.917611 8.925069 2.163675 7.242095 3.433824 9.327657 1.095681 8.579155 2.180540 6.753937 8.875796 5.543249 6.269969 8.578633 8.898973 7.149945 7.577005 5.707905 5.012251 9.708343 2.504779 6.785692 4.345476 10.377318 0.000000 5.350808 8.194788 7.428614 9.635692 6.201060 9.135371 6.753074 8.530827 6.351778 8.028683 7.633552 7.664088 9.101366 3.936429 7.819679 3.447664 7.117536 3.448939 8.461946 2.182253 7.121662 2.185720 8.450449 1.094898 7.814376 6.044810 9.387750 6.316095 8.428836 8.304817 7.202237 8.304447 10.016280 4.342489 6.851555 4.357995 9.163513 2.518012 6.852485 2.518199 9.153640 0.000000 7.708510 5.350426 9.337820 7.431848 9.053871 6.202023 6.786015 8.559295 6.932257 6.353219 8.305108 8.188933 7.668275 7.448600 3.936460 6.199230 3.446736 8.634758 3.449141 6.367071 2.181787 8.738052 2.185546 7.712996 1.094747 6.421099 9.619062 6.094552 6.347379 8.620908 8.966526 8.233270 8.304679 5.279829 4.343437 9.584018 4.357723 5.617559 2.517131 9.767372 2.517430 8.085027 0.000000 C19H18N6 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 0 312.2434999999998 AuxInfo=1/0/N:24,25,20,22,21,23,16,18,17,19,11,14,15,8,7,12,13,9,10,3,4,5,6,1,2/E:(1,2)(3,4,5,6)(7,8,9,10)(12,13)(16,17)(18,19)(20,21)(22,23)(24,25)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.3,13.3,20.2,21.2,22.2,23.2/rA:43NNN2N2N2N2CCCCCCCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;s1s3;s2s4;;;s1s7;s2s7;s7s8;s3s8s9;s4s8s10;s1;s2;s14;s15;s14;s15;s16;s17;s18;s19;s20s22;s21s23;s7;s8;s9;s10;s11;s11;s12;s13;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2861635 0.2080052 0.1342873 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= 17391 NPrTT= 89832 LenC2= 15398 LenP2D= 49047. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 286 RedAO= T EigKep= 7.45D-04 NBF= 286 NBsUse= 286 1.00D-06 EigRej= -1.00D+00 NBFU= 286 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= 279 279 279 280 280 MxSgAt= 43 MxSgA2= 43. 1 Closed 1 0 1 -1061.46169472544 -1061.34571712393 0.115977601513 -1061.74031222018 -0.394595096249 -1061.76849452889 -0.028182308718 -1061.79589721493 -0.027402686035 -1061.81604978979 -0.020152574863 -1061.81864886152 -0.002599071730 -1061.81872555946 -0.000076697941 -1061.81873781689 -0.000012257428 -1061.81894855504 -0.000210738150 -1061.81894659073 0.000001964308 -1061.81894921600 -0.000002625266 -1061.81894929244 -0.000000076441 -1061.81894942202 -0.000000129581 -1061.81894943242 -0.000000010399 -1061.81894943402 -0.000000001599 -1061.81894943416 -0.000000000136 -1061.81894943423 -0.000000000077 -1061.81894943 18 1.056678493275e+03 -6.760872574590e+03 2.495862524310e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=854290097. IVT= 267928 IEndB= 267928 NGot= 939524096 MDV= 97053808 LenX= 97053808 LenY= 96971571 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= 41041 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= 43. Will process 44 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111111 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= 939523376 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=854034934. 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= 41041 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 132 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 129 vectors produced by pass 0 Test12= 1.73D-14 1.00D-09 XBig12= 1.10D+03 1.87D+01. AX will form 129 AO Fock derivatives at one time. 129 vectors produced by pass 1 Test12= 1.73D-14 1.00D-09 XBig12= 5.13D+02 4.16D+00. 129 vectors produced by pass 2 Test12= 1.73D-14 1.00D-09 XBig12= 1.62D+00 6.79D-02. 129 vectors produced by pass 3 Test12= 1.73D-14 1.00D-09 XBig12= 1.01D-03 1.94D-03. 102 vectors produced by pass 4 Test12= 1.73D-14 1.00D-09 XBig12= 2.78D-07 2.75D-05. 8 vectors produced by pass 5 Test12= 1.73D-14 1.00D-09 XBig12= 1.99D-11 2.04D-07. 3 vectors produced by pass 6 Test12= 1.73D-14 1.00D-09 XBig12= 3.55D-15 3.03D-09. InvSVY: IOpt=1 It= 1 EMax= 9.24D-14 Solved reduced A of dimension 629 with 132 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 241.12 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 242.457 0.286 324.066 18.863 13.414 156.842 410.470 0.129 749.337 54.615 80.045 315.735 (Enter /mnt/data/applications/G09/g09/l716.exe) PT6070.200S 2018-01-21T06:21:12.000+01:00 -14.09102 -14.08234 -14.07523 -14.06697 -14.04302 -14.03472 -9.97372 -9.96838 -9.96530 -9.95934 -9.95837 -9.94757 -9.93905 -9.93583 -9.92210 -9.92155 -9.92057 -9.91786 -9.91395 -9.91306 -9.91170 -9.91127 -9.90992 -9.90552 -9.90486 -1.01079 -1.00262 -0.86373 -0.85395 -0.83252 -0.78064 -0.77196 -0.73467 -0.70092 -0.69253 -0.68582 -0.68281 -0.67946 -0.66831 -0.60131 -0.59635 -0.59092 -0.56756 -0.55643 -0.54650 -0.53267 -0.52898 -0.51871 -0.50466 -0.49351 -0.48224 -0.45975 -0.45281 -0.44586 -0.43626 -0.42430 -0.40834 -0.40542 -0.40255 -0.40017 -0.39793 -0.38732 -0.37927 -0.37909 -0.37345 -0.35763 -0.35361 -0.34525 -0.34362 -0.33487 -0.33221 -0.32833 -0.32442 -0.32125 -0.31936 -0.31380 -0.30716 -0.28887 -0.28325 -0.27273 -0.25813 -0.23951 -0.23149 -0.23039 -0.22455 -0.19882 -0.18552 -0.09324 -0.08069 -0.05070 -0.04161 -0.03165 -0.02257 0.04405 0.05748 0.06236 0.06740 0.07387 0.08012 0.08715 0.09099 0.09578 0.09918 0.10180 0.10580 0.11555 0.11704 0.12308 0.12681 0.12801 0.13296 0.13590 0.14098 0.14454 0.14739 0.14834 0.15649 0.16073 0.16717 0.17006 0.17452 0.18568 0.19563 0.20001 0.20084 0.21320 0.21812 0.22111 0.22223 0.24217 0.24562 0.25071 0.25612 0.26009 0.26801 0.27124 0.27845 0.27873 0.28435 0.28752 0.29183 0.29998 0.30761 0.32443 0.32457 0.33043 0.33561 0.34151 0.34479 0.34602 0.35127 0.35500 0.36183 0.36247 0.36479 0.37047 0.37155 0.37564 0.37929 0.38204 0.38841 0.39270 0.39392 0.39644 0.40241 0.40411 0.41033 0.41386 0.41771 0.42077 0.42195 0.42745 0.43446 0.43718 0.44496 0.44782 0.45567 0.46089 0.46961 0.48125 0.48291 0.49724 0.50420 0.51369 0.51883 0.52944 0.53776 0.54443 0.55344 0.56475 0.57016 0.57643 0.58469 0.59743 0.60703 0.61306 0.61767 0.62108 0.63122 0.63804 0.64550 0.65391 0.66798 0.67324 0.68459 0.69185 0.69962 0.71917 0.72660 0.75724 0.76644 0.77500 0.80009 0.83781 0.85084 0.88325 0.89623 0.90098 0.90881 0.92001 0.93733 0.93790 0.95148 0.95950 0.96864 0.97059 0.98278 0.98872 0.99622 1.00738 1.02536 1.03587 1.05004 1.06065 1.08986 1.09751 1.11196 1.13999 1.14901 1.15412 1.17138 1.18715 1.19773 1.23069 1.23814 1.26308 1.29220 1.29907 1.30371 1.33363 1.34966 1.36867 1.40556 1.42200 1.44677 1.48001 1.50005 1.50450 1.53390 1.59599 1.65614 22.27649 22.28412 22.43807 22.53777 22.54608 22.55324 22.56100 22.57413 22.58014 22.61822 22.62154 22.63476 22.64400 22.65322 22.66095 22.67221 22.68265 22.76180 22.77374 31.31747 31.35807 31.50832 31.52024 31.54955 31.57284 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 N N N N N N 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 -0.281304 -0.272463 -0.082810 -0.076364 -0.008973 -0.005694 -0.197607 -0.132158 -0.168637 -0.215741 -0.547265 -0.357089 -0.342040 0.394754 0.420012 -0.350773 -0.345384 -0.375289 -0.383115 -0.233509 -0.233537 -0.201441 -0.197980 -0.259310 -0.255318 0.288887 0.279747 0.307725 0.290929 0.241742 0.276160 0.311342 0.278863 0.255608 0.240407 0.278746 0.283162 0.226162 0.228675 0.227703 0.230588 0.229679 0.232911 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 N N N N N N C C C C C C C C C C C C C C C C C C C -0.281304 -0.272463 -0.082810 -0.076364 -0.008973 -0.005694 0.091279 0.147589 0.139089 0.075188 -0.029362 -0.045747 -0.063178 0.394754 0.420012 -0.095166 -0.104977 -0.096543 -0.099953 -0.007347 -0.004862 0.026262 0.032608 -0.029631 -0.022407 0.00000 -5.39722637e-01 1.10527799e+00 1.62850271e+00 2.42457075e+02 2.85851778e-01 3.24065791e+02 1.88629285e+01 1.34137199e+01 1.56841917e+02 -3.8057 -0.0008 -0.0001 0.0003 3.8764 7.1692 25.0623 29.3355 48.2483 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 25.0077 29.3140 48.2098 54.9642 77.1005 115.7003 138.6268 149.9150 165.6178 208.6341 246.5883 255.9089 282.1862 315.6545 345.8117 371.1161 394.3864 407.3442 409.4484 426.4051 464.4520 491.8252 507.4719 515.4330 544.8169 551.8646 611.7792 613.2923 620.7512 645.6173 680.4725 694.8472 698.0038 730.3242 734.6070 759.8377 759.9852 803.0325 819.4838 832.6154 835.3437 842.4811 864.1102 864.9648 873.3414 894.6007 895.5021 903.9406 907.3358 921.2761 925.8010 957.6601 970.4659 972.2763 976.1266 978.6472 982.0181 983.3692 986.0705 991.7806 994.3620 1003.0268 1013.3025 1027.3793 1028.2141 1054.4828 1062.8111 1072.0663 1094.5917 1096.6495 1119.7944 1144.3029 1156.4425 1171.9537 1173.1382 1176.2702 1189.5228 1192.0410 1215.1910 1237.7427 1240.3949 1257.1280 1260.3939 1271.5287 1281.8389 1300.5374 1306.6274 1322.8121 1325.9839 1329.3840 1349.1654 1351.3939 1377.1123 1379.4126 1394.8113 1398.9948 1449.7604 1450.7408 1486.8487 1489.5325 1492.3454 1587.1181 1587.2631 1612.1856 1614.6583 3024.5002 3028.6443 3051.5567 3055.2131 3079.5934 3087.7176 3097.5832 3113.0456 3128.3566 3130.3773 3137.2878 3139.3266 3151.5046 3153.6770 3165.8090 3167.7990 3182.9303 3184.1340 5.3124 6.4744 3.9951 3.9940 5.0148 5.0282 5.5027 7.3148 5.5771 4.8071 6.1388 5.4401 6.2164 5.7945 5.8688 5.6545 6.8749 2.9946 2.9634 2.8264 4.6974 4.1848 3.2634 3.7735 5.0017 7.3793 6.4222 6.4517 6.8346 6.8678 6.1423 2.0232 2.0810 5.6941 5.0270 1.6582 1.6566 4.3376 3.1474 1.5359 2.3443 1.4892 2.9240 6.2554 4.4038 3.9332 4.4886 1.4276 1.4641 3.8949 3.2710 2.3511 1.3926 1.5742 2.1786 3.8496 5.1108 5.0860 3.6664 1.3112 1.3111 1.8408 1.7226 2.2231 2.1007 3.2845 2.8723 1.4090 1.6894 1.6760 1.1618 2.0092 2.1952 1.1101 1.0694 1.6330 1.1211 1.1303 1.3965 1.4333 1.4406 1.4066 1.3693 1.4333 1.6325 1.5525 1.3254 1.4434 1.3617 1.4132 3.9062 3.5371 5.6063 5.8129 8.8575 7.7788 2.4733 2.4912 1.1207 2.5437 2.5894 6.4485 6.4341 6.1239 6.0829 1.0853 1.0627 1.0869 1.0873 1.0873 1.0896 1.1054 1.0916 1.0849 1.0851 1.0890 1.0890 1.0937 1.0935 1.0988 1.0987 1.0962 1.0963 0.0020 0.0033 0.0055 0.0071 0.0176 0.0397 0.0623 0.0969 0.0901 0.1233 0.2199 0.2099 0.2917 0.3402 0.4135 0.4588 0.6300 0.2928 0.2927 0.3028 0.5970 0.5964 0.4952 0.5907 0.8747 1.3241 1.4162 1.4298 1.5517 1.6866 1.6757 0.5755 0.5974 1.7894 1.5983 0.5641 0.5637 1.6480 1.2453 0.6273 0.9638 0.6228 1.2864 2.7574 1.9790 1.8546 2.1208 0.6873 0.7102 1.9477 1.6518 1.2704 0.7728 0.8768 1.2230 2.1723 2.9039 2.8977 2.1004 0.7599 0.7638 1.0911 1.0421 1.3825 1.3085 2.1518 1.9116 0.9542 1.1926 1.1876 0.8583 1.5501 1.7297 0.8983 0.8672 1.3312 0.9346 0.9463 1.2150 1.2937 1.3059 1.3097 1.2816 1.3653 1.5804 1.5471 1.3332 1.4881 1.4106 1.4715 4.1892 3.8060 6.2642 6.5167 10.1530 8.9701 3.0628 3.0892 1.4597 3.3251 3.3977 9.5703 9.5507 9.3780 9.3437 5.8491 5.7430 5.9633 5.9795 6.0757 6.1209 6.2489 6.2330 6.2557 6.2646 6.3150 6.3232 6.3999 6.4078 6.4882 6.4958 6.5434 6.5489 0.0761 0.9867 0.0374 0.4454 0.1479 0.4452 2.5776 9.4354 1.8252 2.7965 1.4237 0.9452 0.1432 0.4065 0.8411 0.6594 0.3100 0.0162 0.1554 1.2117 2.3728 6.8412 4.5737 10.3295 4.0988 2.2153 1.0713 1.0050 2.3924 3.0090 6.3671 45.8254 23.4674 4.9632 2.9925 111.9200 54.3090 34.0777 1.4797 0.9548 1.1739 0.8144 12.6550 7.0687 35.8078 200.2983 9.4226 10.6650 6.0134 20.9092 3.9520 41.0669 0.9755 5.9172 19.7177 8.2041 0.0797 24.5870 2.1926 1.1466 1.1937 11.1996 2.8154 24.4467 44.8429 27.7806 36.3354 0.8129 27.9247 38.1988 4.1867 3.9512 4.7512 1.1051 0.4698 6.6405 0.7707 0.8002 25.0327 4.0609 27.4705 9.4915 5.3076 17.7982 9.9602 4.1877 0.3102 8.2650 5.2233 8.5808 36.4109 80.0311 20.6872 48.4165 31.9500 97.9197 4.8607 6.7741 21.6090 63.9013 174.5074 4.7129 3.6685 51.2743 119.4553 7.1313 27.4756 4.2478 26.2655 7.8843 15.6250 19.9201 15.4418 2.6622 4.6409 11.2660 8.3771 30.6387 30.0566 16.5290 18.0623 3.4511 2.4363 7 7 7 7 7 7 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 0.04 0.00 -0.03 0.02 0.03 -0.03 -0.01 0.00 -0.03 0.00 0.01 0.03 0.01 -0.02 -0.03 -0.01 0.00 0.00 0.03 0.06 -0.03 0.02 0.05 0.01 0.03 0.03 -0.03 0.03 0.06 -0.02 0.03 0.06 -0.01 0.00 0.03 -0.01 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