Gaussian 09 GINC-KIMIK2031 CBGUSER 000294914 EM64L-G09RevD.01 17-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 360.2350999999997 0 1 AuxInfo=1/0/N:12,27,28,23,24,25,26,19,20,21,22,11,9,15,17,8,16,18,13,10,14,6,7,4,3,5,1,2/E:(4,5)(6,7)(8,9)(10,11)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,17.3,18.3,19.3,20.3,21.3,24.1,25.1,26.1/rA:52OOO1O1O1NNCCC3CCC3C3CC3CC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s6;s3s6s8;s9;s8;s1s4s11;s2s5s7;s1;s15;s2;s17;s16;s16;s18;s18;s19;s20;s21;s22;s23s24;s25s26;s8;s9;s9;s11;s11;s6;s12;s12;s12;s7;s15;s15;s17;s17;s19;s20;s21;s22;s23;s24;s25;s26;s27;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-2170.inp" -scrdir="/scratch/" chk=000294914.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 000294914 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 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 0 0 0 2 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 1 1 2 2 3 4 5 6 6 6 7 7 7 8 8 8 9 9 9 11 11 11 12 12 12 15 15 15 16 16 17 17 17 18 18 19 19 20 20 21 21 22 22 23 23 24 24 25 25 26 26 27 28 13 15 14 17 10 13 14 9 10 34 8 14 38 10 12 29 11 30 31 13 32 33 35 36 37 16 39 40 19 20 18 41 42 21 22 23 43 24 44 25 45 26 46 27 47 27 48 28 49 28 50 51 52 1.3772 1.462 1.3773 1.4683 1.2184 1.2088 1.2213 1.4781 1.3913 1.0294 1.4829 1.3865 1.0176 1.557 1.5219 1.1269 1.5373 1.1184 1.1169 1.5009 1.1142 1.113 1.1019 1.0999 1.0965 1.5022 1.1079 1.1064 1.402 1.4031 1.5009 1.1103 1.1063 1.4018 1.4033 1.3982 1.0886 1.3967 1.0949 1.3982 1.0887 1.3964 1.095 1.3984 1.0885 1.3994 1.0894 1.3983 1.0886 1.3993 1.0888 1.0893 1.0886 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 13 14 9 9 10 8 8 14 7 7 7 10 10 12 6 6 6 11 11 30 3 3 6 9 9 9 13 13 32 8 8 8 35 35 36 1 1 4 2 2 5 1 1 1 16 16 39 15 15 19 2 2 2 18 18 41 17 17 21 16 16 23 16 16 24 18 18 25 18 18 26 19 19 27 20 20 27 21 21 28 22 22 28 23 23 24 25 25 26 1 2 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 15 17 10 34 34 14 38 38 10 12 29 12 29 29 11 30 31 30 31 31 6 8 8 13 32 33 32 33 33 35 36 37 36 37 37 4 11 11 5 7 7 16 39 40 39 40 40 19 20 20 18 41 42 41 42 42 21 22 22 23 43 43 24 44 44 25 45 45 26 46 46 27 47 47 27 48 48 28 49 49 28 50 50 24 51 51 26 52 52 118.2133 116.284 120.381 116.5699 121.307 119.93 118.8406 121.0662 108.1909 110.264 108.8577 109.9001 109.5191 110.0736 111.8714 109.1973 108.4233 109.3632 110.2794 107.6029 122.2943 123.243 114.4226 111.9091 111.0032 110.0611 110.5392 108.7489 104.2868 111.8988 110.6975 112.1334 105.7597 108.4447 107.6117 122.1228 108.4986 129.3443 124.8041 109.0438 126.1373 110.3149 109.0713 101.1271 112.038 113.5588 110.146 120.167 119.9759 119.8414 109.5849 109.1573 100.4888 112.7957 113.9392 110.1172 120.3531 119.7635 119.8828 119.9522 120.2562 119.7913 119.9863 119.7191 120.294 119.9156 120.251 119.8327 119.9854 119.5183 120.4928 120.1467 119.8784 119.9744 120.1375 119.8128 120.0497 120.1372 119.8624 120.0001 120.0948 119.8897 120.0154 119.9303 120.1004 119.9686 119.9819 120.0155 120.0023 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 15 15 13 13 13 17 17 14 14 14 10 10 10 34 34 34 9 9 34 34 14 14 14 38 38 38 8 8 38 38 7 7 12 12 29 29 7 7 7 10 10 10 29 29 29 6 6 6 30 30 30 31 31 31 9 9 32 32 33 33 1 1 39 39 40 40 15 15 20 20 15 15 19 19 2 2 41 41 42 42 17 17 22 22 17 17 21 21 16 16 43 43 16 16 44 44 18 18 45 45 18 18 46 46 19 19 47 47 20 20 48 48 21 21 49 49 22 22 50 50 1 1 1 1 1 2 2 2 2 2 6 6 6 6 6 6 6 6 6 6 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 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 15 15 15 15 15 15 16 16 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 18 18 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 26 26 26 26 13 13 15 15 15 14 14 17 17 17 9 9 9 9 9 9 10 10 10 10 8 8 8 8 8 8 14 14 14 14 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 16 16 16 16 16 16 19 19 19 19 20 20 20 20 18 18 18 18 18 18 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 27 27 27 27 27 28 28 28 28 28 28 28 28 4 11 16 39 40 5 7 18 41 42 11 30 31 11 30 31 3 8 3 8 10 12 29 10 12 29 2 5 2 5 3 6 3 6 3 6 35 36 37 35 36 37 35 36 37 13 32 33 13 32 33 13 32 33 1 4 1 4 1 4 19 20 19 20 19 20 23 43 23 43 24 44 24 44 21 22 21 22 21 22 25 45 25 45 26 46 26 46 27 47 27 47 27 48 27 48 28 49 28 49 28 50 28 50 24 51 24 51 23 51 23 51 26 52 26 52 25 52 25 52 1.4446 -176.6093 -89.3861 34.0725 150.1378 -2.9006 178.4273 -85.9913 37.9918 153.7522 97.7232 -23.4799 -140.4488 -67.4375 171.3594 54.3905 6.6673 -175.5695 171.1162 -11.1206 -80.2691 159.5158 38.6703 95.1377 -25.0774 -145.923 178.0007 -0.6492 2.6981 -175.9517 -101.4444 80.8164 18.9982 -158.7411 140.0362 -37.703 68.2172 -174.0858 -53.8976 -50.9633 66.7337 -173.0781 -171.6674 -53.9705 66.2178 83.271 -40.7491 -155.6856 -155.6219 80.358 -34.5785 -37.4846 -161.5046 83.5589 -159.0246 23.1067 -34.7451 147.3862 79.1753 -98.6934 -105.0015 76.4448 133.2804 -45.2733 7.6995 -170.8542 -177.7221 2.0835 0.8336 -179.3609 177.9815 -2.2932 -0.5769 179.1484 -97.8415 82.4521 140.3318 -39.3747 13.8349 -165.8716 -179.1538 1.1466 0.5523 -179.1473 179.2923 -1.3883 -0.4155 178.9038 -0.42 179.3062 179.7736 -0.5002 -0.0947 179.8848 -179.8184 0.1611 -0.2803 179.9269 179.4206 -0.3722 0.0057 179.8637 -179.307 0.5511 -0.2522 -179.9451 -179.9781 0.329 0.5101 -179.7967 -179.4693 0.224 -0.1299 -179.9486 179.6626 -0.1561 0.2675 -179.9137 -179.5904 0.2284 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 272 312 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= 23436 NPrTT= 119976 LenC2= 19897 LenP2D= 60166. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 328 RedAO= T EigKep= 9.00D-04 NBF= 328 NBsUse= 328 1.00D-06 EigRej= -1.00D+00 NBFU= 328 Using GEDIIS/GDIIS optimizer. local minimum Step number 27 out of a maximum of 272 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00141 0.00239 0.00291 0.00465 0.00560 0.00665 0.00762 0.00822 0.00963 0.01029 0.01127 0.01362 0.01530 0.01556 0.01712 0.02072 0.02075 0.02086 0.02087 0.02092 0.02099 0.02104 0.02105 0.02111 0.02112 0.02112 0.02119 0.02121 0.02134 0.02168 0.02169 0.02629 0.03034 0.03716 0.04315 0.04618 0.04712 0.04881 0.05086 0.05346 0.05631 0.05706 0.05798 0.06256 0.06689 0.06962 0.07075 0.07142 0.07898 0.08588 0.09402 0.09443 0.11851 0.12022 0.13202 0.13500 0.14051 0.14281 0.15557 0.15795 0.15885 0.15964 0.15992 0.15998 0.16000 0.16000 0.16001 0.16004 0.16008 0.16012 0.16019 0.16074 0.16101 0.18198 0.18766 0.21433 0.21923 0.21971 0.22001 0.22014 0.22147 0.22657 0.23231 0.23445 0.23495 0.24029 0.24151 0.24458 0.24871 0.25194 0.25313 0.25515 0.26211 0.26739 0.27872 0.29228 0.30041 0.30739 0.31247 0.31604 0.31792 0.32029 0.32159 0.32276 0.32433 0.32695 0.32809 0.32955 0.33029 0.33222 0.33482 0.33699 0.34071 0.34125 0.34288 0.34542 0.34864 0.34906 0.34911 0.34954 0.34974 0.34975 0.34979 0.34997 0.35519 0.35744 0.37098 0.38652 0.41644 0.41679 0.41721 0.41869 0.43341 0.44608 0.44907 0.45365 0.45440 0.45539 0.45787 0.45866 0.46098 0.46139 0.46921 0.48527 0.49092 0.51737 0.78737 0.94817 0.97908 1.02245 RFO step: Lambda=-4.88270271D-08. 1 2 3 0.00178955 0.00000143 0.00000000 0.00000049 0.00000005 0.00000005 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 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 2.62849 2.86190 2.65068 2.83947 2.40158 2.37355 2.39401 2.77648 2.60456 1.94267 2.79393 2.59277 1.92983 2.94601 2.89998 2.08907 2.91520 2.08480 2.09086 2.87552 2.09073 2.08968 2.08607 2.08413 2.08614 2.85662 2.08536 2.08063 2.67966 2.68349 2.86126 2.08510 2.08119 2.67890 2.68419 2.66997 2.07327 2.66923 2.07087 2.67096 2.07329 2.66806 2.07172 2.67243 2.07056 2.67441 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2.13198 2.05774 2.08875 2.11995 2.08699 2.07241 1.91558 1.92560 1.86030 1.93217 1.89769 1.93097 1.96631 1.86360 1.91037 1.91947 1.90984 1.89251 2.16232 2.12971 1.99104 1.95724 1.92925 1.92824 1.89328 1.89485 1.85776 1.92581 1.92153 1.92993 1.86830 1.92012 1.89698 2.15967 1.93679 2.18671 2.17994 1.92011 2.18313 1.94822 1.87421 1.79395 1.95293 1.95318 1.93381 2.09765 2.10424 2.08121 1.95226 1.88072 1.79677 1.95156 1.94980 1.92582 2.10227 2.10251 2.07839 2.10444 2.08626 2.09248 2.09758 2.08435 2.10123 2.10506 2.08577 2.09235 2.10047 2.07698 2.10549 2.09271 2.09440 2.09605 2.09863 2.09313 2.09138 2.09399 2.09398 2.09521 2.09816 2.09105 2.09397 2.09178 2.09653 2.09487 2.09028 2.09573 2.09718 -0.02037 3.12722 -1.64548 0.50105 2.54152 -0.01588 3.12989 -1.59116 0.56069 2.59617 2.07713 -0.03184 -2.07698 -0.95978 -3.06875 1.16930 0.01551 -3.11029 3.05062 -0.07519 -1.44325 2.70620 0.60889 1.60320 -0.53054 -2.62785 3.12132 -0.01609 0.07410 -3.06331 -1.62867 1.49747 0.50115 -2.65589 2.62583 -0.53122 1.18150 -3.04327 -0.94680 -0.94244 1.11597 -3.07074 -3.04744 -0.98903 1.10744 1.14527 -0.96983 -3.02152 -3.06122 1.10687 -0.94482 -0.98411 -3.09921 1.13229 2.98771 -0.14777 -1.15980 1.98791 0.85222 -2.28326 -1.68998 1.46565 2.49221 -0.63535 0.30989 -2.81767 -3.12468 0.01557 0.00307 -3.13987 3.12366 -0.02614 -0.00403 3.12935 -1.70454 1.44300 2.46739 -0.66826 0.29925 -2.83640 -3.13802 0.00598 -0.00229 -3.14147 3.14104 -0.02387 0.00531 3.12358 0.00161 3.13708 -3.13863 -0.00316 0.00034 -3.13122 -3.13297 0.01866 -0.00019 3.14052 3.13898 -0.00349 -0.00586 3.13769 -3.12375 0.01980 -0.00533 3.13374 -3.14080 -0.00172 0.00437 -3.13471 3.13594 -0.00314 -0.00031 3.14136 -3.14102 0.00065 0.00333 -3.13834 -3.14023 0.00129 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000048 0.000009 0.006191 0.001790 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.342035e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 1 1 2 2 3 4 5 6 6 6 7 7 7 8 8 8 9 9 9 11 11 11 12 12 12 15 15 15 16 16 17 17 17 18 18 19 19 20 20 21 21 22 22 23 23 24 24 25 25 26 26 27 28 13 15 14 17 10 13 14 9 10 34 8 14 38 10 12 29 11 30 31 13 32 33 35 36 37 16 39 40 19 20 18 41 42 21 22 23 43 24 44 25 45 26 46 27 47 27 48 28 49 28 50 51 52 1.3909 1.5145 1.4027 1.5026 1.2709 1.256 1.2669 1.4692 1.3783 1.028 1.4785 1.372 1.0212 1.559 1.5346 1.1055 1.5427 1.1032 1.1064 1.5217 1.1064 1.1058 1.1039 1.1029 1.1039 1.5117 1.1035 1.101 1.418 1.42 1.5141 1.1034 1.1013 1.4176 1.4204 1.4129 1.0971 1.4125 1.0959 1.4134 1.0971 1.4119 1.0963 1.4142 1.0957 1.4152 1.0956 1.4141 1.0958 1.4153 1.0958 1.0959 1.0959 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 13 14 9 9 10 8 8 14 7 7 7 10 10 12 6 6 6 11 11 30 3 3 6 9 9 9 13 13 32 8 8 8 35 35 36 1 1 4 2 2 5 1 1 1 16 16 39 15 15 19 2 2 2 18 18 41 17 17 21 16 16 23 16 16 24 18 18 25 18 18 26 19 19 27 20 20 27 21 21 28 22 22 28 23 23 24 25 25 26 1 2 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 15 17 10 34 34 14 38 38 10 12 29 12 29 29 11 30 31 30 31 31 6 8 8 13 32 33 32 33 33 35 36 37 36 37 37 4 11 11 5 7 7 16 39 40 39 40 40 19 20 20 18 41 42 41 42 42 21 22 22 23 43 43 24 44 44 25 45 45 26 46 46 27 47 47 27 48 48 28 49 49 28 50 50 24 51 51 26 52 52 116.5717 115.7328 122.1499 117.9089 119.6696 121.4609 119.5791 118.7463 109.763 110.3302 106.5878 110.7039 108.7228 110.6345 112.658 106.7799 109.456 109.9783 109.4261 108.4328 123.8923 122.0274 114.0743 112.1327 110.5404 110.4819 108.4778 108.5721 106.4411 110.342 110.0944 110.5774 107.0408 110.0168 108.6903 123.7395 110.971 125.2886 124.8996 110.0199 125.08 111.6205 107.3851 102.7804 111.9006 111.9079 110.8022 120.1831 120.568 119.2441 111.8618 107.7556 102.9435 111.8142 111.7152 110.3435 120.4496 120.4662 119.0833 120.5764 119.5341 119.8895 120.1828 119.4231 120.3925 120.6113 119.5067 119.8819 120.3475 118.9995 120.6392 119.9029 119.9997 120.0965 120.2426 119.9286 119.8263 119.9766 119.9761 120.0472 120.2162 119.8078 119.9758 119.8503 120.122 120.0275 119.7643 120.0765 120.1592 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 15 15 13 13 13 17 17 14 14 14 10 10 10 34 34 34 9 9 34 34 14 14 14 38 38 38 8 8 38 38 7 7 12 12 29 29 7 7 7 10 10 10 29 29 29 6 6 6 30 30 30 31 31 31 9 9 32 32 33 33 1 1 39 39 40 40 15 15 20 20 15 15 19 19 2 2 41 41 42 42 17 17 22 22 17 17 21 21 16 16 43 43 16 16 44 44 18 18 45 45 18 18 46 46 19 19 47 47 20 20 48 48 21 21 49 49 22 22 50 1 1 1 1 1 2 2 2 2 2 6 6 6 6 6 6 6 6 6 6 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 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 15 15 15 15 15 15 16 16 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 18 18 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 26 26 26 13 13 15 15 15 14 14 17 17 17 9 9 9 9 9 9 10 10 10 10 8 8 8 8 8 8 14 14 14 14 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 16 16 16 16 16 16 19 19 19 19 20 20 20 20 18 18 18 18 18 18 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 27 27 27 27 27 28 28 28 28 28 28 28 4 11 16 39 40 5 7 18 41 42 11 30 31 11 30 31 3 8 3 8 10 12 29 10 12 29 2 5 2 5 3 6 3 6 3 6 35 36 37 35 36 37 35 36 37 13 32 33 13 32 33 13 32 33 1 4 1 4 1 4 19 20 19 20 19 20 23 43 23 43 24 44 24 44 21 22 21 22 21 22 25 45 25 45 26 46 26 46 27 47 27 47 27 48 27 48 28 49 28 49 28 50 28 50 24 51 24 51 23 51 23 51 26 52 26 52 25 52 25 -1.1717 179.1669 -94.311 28.6812 145.5929 -0.833 179.3944 -91.1595 32.1317 148.7564 118.9986 -1.8372 -119.0164 -54.9921 -175.8279 66.993 0.88 -178.2378 174.7679 -4.3498 -82.6974 155.0438 34.8781 91.9229 -30.3359 -150.5016 178.8995 -0.8726 4.2356 -175.5365 -93.3731 85.7631 28.6631 -152.2008 150.3906 -30.4733 67.6905 -174.3767 -54.256 -54.0128 63.92 -175.9593 -174.6096 -56.6768 63.4438 65.7028 -55.4801 -173.0349 -175.3088 63.5083 -54.0465 -56.2991 -177.482 64.9632 171.21 -8.445 -66.4271 113.9179 48.8557 -130.7994 -96.796 84.0112 142.8237 -36.3691 17.7781 -161.4147 -179.0314 0.8958 0.1721 -179.9008 178.9731 -1.4936 -0.2272 179.3061 -97.6608 82.6888 141.3735 -38.2769 17.1467 -162.5037 -179.7851 0.353 -0.1299 -179.9917 179.9565 -1.3824 0.3013 178.9624 0.094 179.7421 -179.833 -0.1848 0.017 -179.406 -179.5117 1.0652 -0.0096 179.9394 179.8517 -0.1993 -0.3341 179.7784 -178.9731 1.1395 -0.3056 179.5435 -179.9534 -0.1043 0.2508 -179.5985 179.6744 -0.1749 -0.0198 179.9835 -179.9688 0.0345 0.1913 -179.812 -179.9214 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 360.2350999999997 AuxInfo=1/0/N:12,27,28,23,24,25,26,19,20,21,22,11,9,15,17,8,16,18,13,10,14,6,7,4,3,5,1,2/E:(4,5)(6,7)(8,9)(10,11)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,17.3,18.3,19.3,20.3,21.3,24.1,25.1,26.1/rA:52OOO1O1O1NNCCC3CCC3C3CC3CC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s6;s3s6s8;s9;s8;s1s4s11;s2s5s7;s1;s15;s2;s17;s16;s16;s18;s18;s19;s20;s21;s22;s23s24;s25s26;s8;s9;s9;s11;s11;s6;s12;s12;s12;s7;s15;s15;s17;s17;s19;s20;s21;s22;s23;s24;s25;s26;s27;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2018606 0.1473127 0.0952207 -14.03128 -14.01133 -10.04862 -10.03015 -9.99198 -9.95724 -9.95447 -9.95032 -9.93215 -9.91644 -9.91539 -9.91193 -9.90898 -9.90729 -9.90600 -9.90582 -9.90580 -9.90547 -9.90450 -9.90377 -9.90190 -9.89899 -9.89057 -1.03324 -1.02987 -0.96938 -0.95136 -0.94802 -0.85897 -0.83349 -0.79090 -0.78706 -0.72910 -0.71888 -0.70159 -0.69397 -0.68299 -0.68060 -0.64707 -0.63631 -0.60720 -0.57255 -0.55454 -0.55429 -0.55170 -0.54128 -0.53055 -0.52170 -0.50256 -0.49496 -0.47273 -0.47074 -0.46343 -0.46004 -0.44457 -0.43682 -0.43048 -0.42514 -0.41873 -0.41521 -0.40929 -0.40649 -0.40126 -0.39934 -0.38456 -0.38114 -0.37961 -0.37398 -0.37158 -0.36398 -0.36128 -0.36084 -0.34797 -0.33878 -0.33808 -0.33396 -0.33117 -0.32612 -0.32044 -0.31699 -0.31489 -0.31389 -0.31058 -0.30695 -0.29753 -0.29445 -0.26126 -0.25570 -0.24505 -0.24002 -0.23931 -0.23421 -0.23056 -0.23028 -0.22295 -0.21129 -0.19687 -0.04932 -0.04671 -0.04076 -0.03889 -0.03344 -0.01943 -0.00285 0.06337 0.06945 0.07624 0.07810 0.08638 0.09285 0.09560 0.09747 0.10310 0.10874 0.11222 0.11724 0.12038 0.12392 0.12585 0.12852 0.13295 0.13551 0.13897 0.14198 0.14319 0.14879 0.15349 0.15992 0.16307 0.16787 0.16982 0.17507 0.17793 0.18062 0.18348 0.18739 0.19093 0.19417 0.20058 0.20804 0.22028 0.22129 0.22844 0.22972 0.23457 0.23889 0.24412 0.25683 0.26072 0.26288 0.26582 0.26767 0.27608 0.28053 0.28519 0.28733 0.28880 0.29337 0.29827 0.30238 0.30690 0.31302 0.32096 0.32681 0.32743 0.32985 0.33687 0.34019 0.34880 0.34939 0.35584 0.36121 0.36520 0.37100 0.37337 0.37485 0.37561 0.37900 0.38436 0.39175 0.39498 0.40080 0.40427 0.40505 0.40928 0.42029 0.42219 0.42607 0.43277 0.44044 0.44492 0.45408 0.45828 0.46249 0.46837 0.47658 0.47971 0.48870 0.49839 0.51069 0.51557 0.52556 0.53103 0.53778 0.54395 0.54764 0.55411 0.56088 0.57327 0.58917 0.59511 0.60121 0.61207 0.63050 0.63604 0.64089 0.64965 0.65521 0.65740 0.66412 0.67011 0.68024 0.68151 0.70220 0.70647 0.71072 0.72354 0.73865 0.74181 0.75579 0.76923 0.77907 0.79377 0.80517 0.80844 0.81656 0.83894 0.84376 0.85427 0.85521 0.86748 0.87368 0.88327 0.90408 0.91119 0.91690 0.92318 0.92761 0.94075 0.95260 0.95323 0.95572 0.97847 0.98413 0.99092 1.00680 1.01665 1.02049 1.02497 1.04076 1.04696 1.06393 1.06626 1.08649 1.09106 1.11062 1.12005 1.12254 1.12942 1.13509 1.14837 1.16393 1.17274 1.19038 1.21639 1.21992 1.25106 1.27528 1.29261 1.30654 1.31892 1.32267 1.37415 1.38115 1.40046 1.40632 1.44529 1.51463 1.53291 1.54951 1.68848 1.70193 1.73212 1.77174 1.78204 22.30406 22.32212 22.37064 22.38999 22.46101 22.52187 22.54243 22.55620 22.55753 22.56687 22.57444 22.59902 22.61652 22.64429 22.65420 22.66484 22.67063 22.69310 22.69656 22.79432 22.80019 31.48023 31.52521 41.52752 41.54045 41.55215 41.55567 41.56303 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 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-0.02314 0.86220 1.34624 -1.36174 0.34347 0.40271 -0.27222 -1.15823 1.19052 1.32058 -1.52188 1.22687 -0.64684 0.50621 -0.63930 0.00302 1.34756 1.10707 1.12280 -0.93976 -0.50287 0.70357 0.13316 1.60533 0.15675 -0.87372 -0.02697 0.00544 0.11288 -0.03039 0.31732 -0.08877 0.03905 0.03059 -0.00014 0.01118 0.04074 -0.09965 0.02473 0.00231 0.02795 0.01085 0.02846 -0.06458 -0.00035 -0.00473 0.02453 0.04638 -0.01456 -0.02661 -0.01464 0.02831 -0.00374 0.00053 0.00320 0.01925 -0.00161 0.01379 0.00776 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 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 25 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 26 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 27 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 28 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 -2.4141 1.7199 -1.3140 3.2423 -155.1817 -167.1312 -157.4907 7.7774 -2.7884 -7.9364 4.7528 -7.1967 2.4438 7.7774 -2.7884 -7.9364 -67.2549 23.1744 -34.6265 -57.2419 59.2122 -22.0642 -40.7872 9.4984 -21.8662 -17.8225 -7041.4666 -6595.6135 -977.3182 458.6278 -198.2596 870.4147 72.2219 -155.8220 186.2566 -2546.7856 -1417.5031 -1161.3697 5.0398 -20.9244 134.7873 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 360.2350999999997 AuxInfo=1/0/N:12,27,28,23,24,25,26,19,20,21,22,11,9,15,17,8,16,18,13,10,14,6,7,4,3,5,1,2/E:(4,5)(6,7)(8,9)(10,11)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,17.3,18.3,19.3,20.3,21.3,24.1,25.1,26.1/rA:52OOO1O1O1NNCCC3CCC3C3CC3CC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s6;s3s6s8;s9;s8;s1s4s11;s2s5s7;s1;s15;s2;s17;s16;s16;s18;s18;s19;s20;s21;s22;s23s24;s25s26;s8;s9;s9;s11;s11;s6;s12;s12;s12;s7;s15;s15;s17;s17;s19;s20;s21;s22;s23;s24;s25;s26;s27;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.1657517 0.1417302 0.0835188 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= 316 316 316 316 316 MxSgAt= 52 MxSgA2= 52. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 52 52 52 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 52 52 52 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 52 52 52 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 52 52 52 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 52 52 52 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 52 52 52 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 52 52 52 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 52 52 52 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 52 52 52 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 52 52 52 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 52 52 52 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 52 52 52 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 52 52 52 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 52 52 52 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 52 52 52 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 52 52 52 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 52 52 52 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 52 52 52 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 52 52 52 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 52 52 52 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 52 52 52 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 52 52 52 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 52 52 52 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 52 52 52 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 52 52 52 1.00e+00 60 F 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= 23436 NPrTT= 119976 LenC2= 19404 LenP2D= 57847. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 328 RedAO= T EigKep= 1.03D-03 NBF= 328 NBsUse= 328 1.00D-06 EigRej= -1.00D+00 NBFU= 328 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= 314 314 314 314 314 MxSgAt= 52 MxSgA2= 52. 1 Closed 1 0 1 -1298.09369281001 -1298.00469004768 0.089002762329 -1298.44532101490 -0.440630967228 -1298.49342016102 -0.048099146117 -1298.62944046013 -0.136020299107 -1298.63604692482 -0.006606464693 -1298.63712673829 -0.001079813471 -1298.63729523577 -0.000168497480 -1298.63731340855 -0.000018172776 -1298.63737312371 -0.000059715165 -1298.63737847330 -0.000005349589 -1298.63737470850 0.000003764804 -1298.63738028180 -0.000005573307 -1298.63738042789 -0.000000146083 -1298.63738043135 -0.000000003462 -1298.63738043156 -0.000000000213 -1298.63738043164 -0.000000000081 -1298.63738043160 0.000000000044 -1298.63738043 18 1.293620932258e+03 -8.378314310633e+03 3.113049220781e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 345342 IEndB= 345342 NGot= 939524096 MDV= 939303307 LenX= 939303307 LenY= 939195282 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. -9.49781363e-01 6.76672745e-01 -5.16949366e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 8 8 8 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.001992399 -0.011099481 -0.018878607 -0.000048497 -0.011623588 -0.011899663 0.041719512 -0.045079991 -0.036117387 0.003717908 0.014960179 0.067192629 0.018309989 0.028494357 0.053462917 0.006374142 0.003953851 -0.000599444 0.001250671 0.004682666 0.015066514 -0.003168853 0.005252817 0.004880659 0.006623928 -0.009643194 0.007140787 -0.035070872 0.042870572 0.041250220 0.004616513 -0.013060479 -0.006439972 0.000553747 -0.009176520 -0.000652024 0.000742148 -0.014423152 -0.055552615 -0.008431265 -0.043947204 -0.048391223 0.005966166 0.011944944 -0.004199601 0.010866843 0.004793965 -0.003453445 0.005896836 0.008525665 -0.008384534 0.008471995 0.005027740 -0.006847368 0.001310654 0.001852750 -0.005356034 0.004423066 -0.004069721 0.011295118 -0.000588193 0.000355366 -0.005068019 0.007790959 -0.000303045 0.009373514 -0.006501169 0.004786016 -0.007382455 -0.003061385 -0.002356150 0.008776631 -0.009119779 0.000430166 -0.006247574 -0.000284977 -0.001188593 0.009319048 -0.010871416 0.003960651 0.002855955 -0.009821711 0.001047362 0.004840255 0.003468250 -0.000453910 -0.012875613 -0.009847900 0.005400292 0.002253709 -0.001870134 -0.001119452 -0.006920038 0.002140207 0.002658905 0.006560039 -0.001532300 0.002378724 0.003418347 -0.004214269 -0.005716075 -0.000640511 0.001658663 0.001994970 -0.001994680 0.001405146 0.000011720 0.002366893 -0.005749285 0.001546848 0.000872415 -0.001928210 0.002239189 -0.002652090 -0.001291393 -0.000360876 -0.000725764 -0.004043973 0.004935874 0.004062103 -0.004413815 -0.002997999 -0.002100190 -0.003322296 0.005716276 0.004475317 0.003008899 0.001434859 -0.004419394 -0.000089880 0.001355685 -0.000342429 0.001339692 0.000474952 -0.005248212 -0.000243921 0.000715162 -0.000982852 -0.003201675 0.001856430 -0.003406857 -0.001565647 -0.000676311 0.003413109 -0.004369024 0.000573793 -0.002513182 -0.000360631 -0.000008093 0.004792026 -0.004005334 0.000478673 0.000502406 -0.004630528 0.000592416 0.002121166 0.067192629 0.013986136 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1298.66081309714 -1298.66086898669 -0.000055889552 -1298.66096885250 -0.000099865814 -1298.66094568952 0.000023162981 -1298.66097840784 -0.000032718318 -1298.66097808167 0.000000326175 -1298.66097886041 -0.000000778745 -1298.66097890852 -0.000000048113 -1298.66097891101 -0.000000002487 -1298.66097891115 -0.000000000136 -1298.66097891117 -0.000000000026 -1298.66097891122 -0.000000000049 -1298.66097891 12 1.292369075892e+03 -8.181154636396e+03 3.015291773844e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 345342 IEndB= 345342 NGot= 939524096 MDV= 939303307 LenX= 939303307 LenY= 939195282 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 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2.354634 1.968572 2.121650 2.296732 2.445375 2.271326 3.073802 2.662532 2.214564 2.192638 2.534171 2.107390 2.222717 2.020253 2.112590 2.363464 2.261351 2.587683 2.668883 2.407786 2.572424 2.556835 2.629906 2.523155 2.537588 2.584990 2.608736 2.691917 2.775366 2.717665 2.723919 2.770231 2.866295 2.794295 2.856268 2.883120 2.938891 2.948829 2.919728 2.846007 2.937396 2.797400 2.928821 2.770030 2.913645 2.971699 2.846950 2.961496 3.000847 2.912644 2.923614 2.982990 2.848714 2.921653 2.793278 2.681232 2.733813 2.650925 2.653172 2.605089 2.698510 2.742685 2.680490 2.766169 2.847318 2.715266 2.893529 2.811542 2.866223 2.941286 2.777873 2.989192 2.841783 2.850337 2.776849 2.962425 2.899937 3.428725 3.029984 3.044986 3.725373 5.120533 5.154754 5.136706 5.278024 5.234007 57.409432 57.408513 57.398093 57.405468 57.405058 57.409810 57.409869 57.405212 57.405264 57.405201 57.405052 57.398259 57.398919 57.379704 57.381811 57.386942 57.386970 57.395103 57.395549 57.381684 57.381810 80.074729 80.071963 105.848079 105.844701 105.841920 105.844312 105.844975 1.292369075892D+03 PT25092.600S 2018-04-17T02:16:23.000+02:00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|27 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|28 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 1.13236 0.85927 0.95016 0.88454 1.23694 1.01880 1.18259 0.45335 0.18339 0.33436 1.13233 0.85934 0.94678 0.87934 1.22717 1.06053 1.15726 0.41626 0.24911 0.33696 1.13242 0.85928 0.96919 0.83214 1.20503 1.16198 1.05250 0.33278 0.34331 0.34205 1.13243 0.85923 0.97048 0.84072 1.04995 1.25892 1.10917 0.38127 0.39268 0.23519 1.13239 0.85931 0.96140 0.85017 1.12573 1.21189 1.09419 0.41083 0.36917 0.28315 1.15920 0.83111 0.82607 0.72160 0.96588 1.01043 1.12584 0.14093 0.19702 0.39593 1.15912 0.83118 0.82057 0.71163 1.14255 0.96486 1.01187 0.42309 0.12602 0.19868 1.17435 0.81409 0.72960 0.60587 0.85222 0.87529 0.86694 0.07977 0.06154 0.13798 1.17429 0.81432 0.72723 0.64508 0.79334 0.92441 0.91874 0.09820 0.14797 0.15083 1.17451 0.81408 0.78996 0.23371 0.90789 0.82909 0.76422 0.05301 0.07324 0.12545 1.17422 0.81414 0.72593 0.65387 0.93496 0.85236 0.90893 0.22176 0.07558 0.14533 1.17418 0.81432 0.72321 0.70598 0.93381 0.86067 0.93918 0.21396 0.12897 0.25738 1.17458 0.81396 0.81003 0.21176 0.73263 0.90382 0.83539 0.14552 0.03158 0.06402 1.17443 0.81435 0.80068 0.10939 0.79961 0.87168 0.83547 0.11924 0.05715 0.09506 1.17435 0.81407 0.74219 0.70988 0.92834 0.69668 0.98938 0.11940 0.06965 0.26872 1.17435 0.81399 0.75908 0.34890 0.89205 0.80612 0.91177 -0.15023 0.17268 -0.22106 1.17437 0.81398 0.74190 0.72842 0.93294 0.69523 0.97963 0.13880 0.05716 0.24508 1.17435 0.81396 0.76013 0.34007 0.90495 0.78090 0.92363 -0.16572 0.22302 -0.24900 1.17437 0.81402 0.75369 0.53886 0.92088 0.78765 0.91816 0.10658 0.22739 0.19857 1.17436 0.81397 0.75329 0.56686 0.93241 0.78263 0.91272 0.06909 0.21926 0.13838 1.17437 0.81403 0.75452 0.53586 0.92245 0.76080 0.94275 0.06461 0.24487 0.21954 1.17437 0.81395 0.75585 0.54385 0.95278 0.74828 0.92654 0.09904 0.22854 0.08479 1.17438 0.81410 0.75497 0.51096 0.92078 0.78908 0.91526 0.04593 0.23231 0.08532 1.17438 0.81406 0.75597 0.51495 0.92029 0.78183 0.92181 0.00137 0.20211 0.15356 1.17438 0.81413 0.75578 0.51069 0.93578 0.75978 0.92717 0.10924 0.24254 -0.00212 1.17438 0.81410 0.75478 0.51602 0.92245 0.75672 0.94557 -0.03870 0.24643 0.16927 1.17439 0.81408 0.75699 0.52047 0.94141 0.77922 0.89940 0.14839 0.19699 -0.00459 1.17439 0.81414 0.75618 0.52406 0.93837 0.75665 0.92426 0.11472 0.23933 -0.00121 0.50357 0.23528 0.50269 0.24922 0.50588 0.25324 0.50061 0.22991 0.50235 0.24875 0.47965 0.16729 0.50689 0.24712 0.50947 0.25151 0.51189 0.25880 0.48894 0.17837 0.50775 0.25391 0.51406 0.25981 0.50507 0.23009 0.51409 0.26738 0.51958 0.24001 0.51119 0.20833 0.51966 0.24016 0.51129 0.20681 0.51944 0.24556 0.51842 0.24356 0.51958 0.25009 0.51963 0.24606 0.51766 0.23394 0.51940 0.24784 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 O O N N C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H -0.235758 -0.265067 -0.230660 -0.230047 -0.298208 -0.374000 -0.389571 -0.197645 -0.394434 0.234839 -0.507080 -0.751677 0.276698 0.322933 -0.512669 0.492349 -0.507524 0.493713 -0.440181 -0.362961 -0.433794 -0.327990 -0.243096 -0.240333 -0.227377 -0.261004 -0.226745 -0.240893 0.261146 0.248089 0.240878 0.269477 0.248900 0.353053 0.245992 0.239020 0.229300 0.332696 0.238338 0.226135 0.264835 0.218534 0.240415 0.280482 0.240181 0.281907 0.235001 0.238015 0.230325 0.234306 0.248396 0.232761 0.00000 -14.03482 -14.01683 -10.04721 -10.03479 -9.99193 -9.96110 -9.95614 -9.95448 -9.93524 -9.92188 -9.92160 -9.91968 -9.91372 -9.91293 -9.91272 -9.91262 -9.91252 -9.91217 -9.91075 -9.90946 -9.90812 -9.90723 -9.89182 -1.01107 -1.00664 -0.93928 -0.93443 -0.92562 -0.85901 -0.83685 -0.78393 -0.78236 -0.72708 -0.71587 -0.70295 -0.69335 -0.67973 -0.67882 -0.64438 -0.63318 -0.61000 -0.57568 -0.55372 -0.55253 -0.55118 -0.53930 -0.53033 -0.52471 -0.50337 -0.49231 -0.47046 -0.46626 -0.46158 -0.45492 -0.44256 -0.43817 -0.42633 -0.42153 -0.42029 -0.41644 -0.40904 -0.40014 -0.39672 -0.39263 -0.38224 -0.38024 -0.37736 -0.37245 -0.37017 -0.36785 -0.36382 -0.35583 -0.34658 -0.33725 -0.33430 -0.33275 -0.33161 -0.32731 -0.32055 -0.31465 -0.31406 -0.31189 -0.30971 -0.30786 -0.29914 -0.29717 -0.26245 -0.25168 -0.23982 -0.23803 -0.23476 -0.23161 -0.23127 -0.22784 -0.22699 -0.21050 -0.19297 -0.05655 -0.05253 -0.04935 -0.04452 -0.04185 -0.02530 -0.00759 0.05088 0.05405 0.07171 0.07787 0.08145 0.08981 0.09258 0.09401 0.09731 0.10431 0.11004 0.11266 0.12081 0.12159 0.12420 0.13050 0.13255 0.13396 0.13684 0.13817 0.14202 0.14615 0.14915 0.15303 0.16047 0.16471 0.16984 0.17638 0.17744 0.17798 0.18174 0.18271 0.18354 0.18707 0.19298 0.19699 0.20257 0.21562 0.21915 0.22199 0.22562 0.23100 0.23334 0.25180 0.25619 0.25851 0.26063 0.26429 0.26720 0.27246 0.27685 0.28116 0.28568 0.28935 0.29245 0.29802 0.30600 0.30881 0.31352 0.32053 0.32493 0.32772 0.33146 0.33832 0.34315 0.34622 0.34969 0.35286 0.35854 0.36008 0.36063 0.36643 0.36991 0.37561 0.37906 0.38309 0.38830 0.39158 0.39554 0.39671 0.40205 0.40596 0.41120 0.41761 0.42706 0.42845 0.43285 0.43672 0.44028 0.44347 0.45616 0.46405 0.46510 0.46897 0.47863 0.48221 0.48864 0.49258 0.50420 0.51060 0.51319 0.52296 0.52718 0.53302 0.54098 0.54966 0.58594 0.59629 0.59979 0.60531 0.61135 0.61673 0.62347 0.62831 0.63712 0.64572 0.65659 0.66660 0.67061 0.68248 0.69608 0.69861 0.71121 0.71967 0.73569 0.74334 0.75574 0.76996 0.78469 0.79495 0.80034 0.81539 0.81789 0.82667 0.83847 0.84197 0.85482 0.87664 0.88326 0.89137 0.90082 0.90945 0.91531 0.91709 0.92720 0.94008 0.94997 0.95275 0.96022 0.97543 0.98854 0.99600 1.00421 1.01341 1.02923 1.03172 1.04564 1.05544 1.06526 1.08480 1.10109 1.10860 1.11303 1.11675 1.12320 1.12829 1.15318 1.16741 1.17379 1.18842 1.20123 1.20843 1.23939 1.24424 1.26692 1.28277 1.30549 1.33134 1.34383 1.34992 1.37566 1.39004 1.44400 1.50702 1.51659 1.53449 1.69000 1.69496 1.72960 1.74137 1.76136 22.29204 22.30158 22.35917 22.38011 22.45537 22.51659 22.52394 22.54883 22.55027 22.55618 22.57639 22.59444 22.60045 22.63709 22.64342 22.65123 22.65390 22.67152 22.67776 22.77328 22.77832 31.48004 31.51853 41.51327 41.52684 41.54034 41.55639 41.56568 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 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0.84646 -0.19493 0.02447 -0.01364 1.17440 0.81403 0.74132 0.72930 0.93317 0.69310 0.96865 0.13670 0.07849 0.22132 1.17440 0.81404 0.75909 0.36498 0.89906 0.77701 0.91100 -0.17427 0.21447 -0.21885 1.17441 0.81406 0.75457 0.55140 0.93326 0.83968 0.83254 0.15549 0.17246 0.17128 1.17441 0.81400 0.75475 0.57018 0.91254 0.84979 0.84430 0.00705 0.21603 0.23169 1.17441 0.81406 0.75471 0.54798 0.91334 0.75636 0.93575 0.05204 0.24575 0.21053 1.17440 0.81401 0.75477 0.56327 0.94727 0.74613 0.91503 0.15027 0.23498 0.06919 1.17442 0.81416 0.75571 0.52172 0.91177 0.84720 0.84548 -0.03665 0.19443 0.19396 1.17441 0.81409 0.75628 0.53093 0.93522 0.83690 0.83449 0.08852 0.11911 0.13277 1.17442 0.81416 0.75594 0.52187 0.93189 0.75618 0.91555 0.12084 0.24117 -0.00780 1.17442 0.81413 0.75558 0.52440 0.91169 0.75360 0.93901 -0.04456 0.24597 0.16296 1.17443 0.81415 0.75629 0.53859 0.93579 0.83193 0.83131 0.12544 0.12073 0.12941 1.17443 0.81417 0.75677 0.53283 0.93018 0.75204 0.91670 0.09659 0.24135 0.01847 0.51224 0.22629 0.50669 0.23467 0.51185 0.25839 0.50380 0.23076 0.50517 0.24843 0.47723 0.14619 0.50579 0.24905 0.50836 0.25733 0.50905 0.26675 0.48773 0.18048 0.50780 0.24817 0.51502 0.25996 0.50815 0.22753 0.51530 0.26245 0.51580 0.25074 0.51078 0.21307 0.51582 0.25067 0.51085 0.21052 0.51591 0.25577 0.51553 0.23360 0.51592 0.25609 0.51587 0.25354 0.51557 0.24902 0.51577 0.25385 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 O O N N C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H -0.249248 -0.285334 -0.277940 -0.272157 -0.326530 -0.369498 -0.366515 -0.211455 -0.368802 0.246187 -0.502492 -0.727315 0.298166 0.326780 -0.492847 0.481838 -0.490470 0.479071 -0.399149 -0.374753 -0.404943 -0.369341 -0.222200 -0.222711 -0.224218 -0.237213 -0.258066 -0.233530 0.261465 0.258635 0.229762 0.265436 0.246403 0.376582 0.245162 0.234309 0.224201 0.331790 0.244038 0.225023 0.264314 0.222252 0.233456 0.276149 0.233505 0.278633 0.228323 0.250873 0.227993 0.230594 0.235413 0.230374 0.00000 -7.18227470e-01 1.08058819e+00 -2.17115901e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.8256 2.7466 -0.5519 3.3438 -147.4485 -165.5857 -160.3013 11.5032 2.0931 -8.9682 10.3300 -7.8072 -2.5228 11.5032 2.0931 -8.9682 -53.3992 88.9898 -24.1630 -43.5501 73.0343 -1.6633 -36.9802 10.7336 -7.3895 -15.9338 -7552.4129 -7707.4639 -909.5365 267.4105 -14.5588 753.0047 -86.7949 -38.8486 231.6426 -2864.4894 -1484.0250 -1371.5399 66.6623 95.4110 75.0667 0 -1298.6609789 3.501E-9 9.765E-6 7.6801112,-5.8044893,-1.875622,8.5523574,1.5561559,-6.6676504 C01 [X(C21H24N2O5)] -0.7182275 1.0805882 -0.2171159 @ 0.000016344 0.000007616 0.000005940 0.000012954 -0.000003996 -0.000012056 -0.000001400 0.000000511 0.000000154 0.000009209 -0.000002461 -0.000012373 0.000007770 -0.000009913 -0.000022124 -0.000016026 -0.000024686 -0.000021516 -0.000037266 -0.000009298 0.000008955 0.000016101 -0.000023922 0.000016924 0.000018815 -0.000018950 0.000001730 0.000015441 -0.000004357 0.000005928 -0.000012012 0.000013531 -0.000018140 0.000007077 0.000010080 -0.000000340 -0.000024258 0.000009953 0.000004560 0.000001786 0.000012801 0.000031652 -0.000002530 0.000000093 -0.000011199 0.000005716 0.000016057 -0.000000976 -0.000012817 0.000011922 0.000015352 -0.000005557 0.000003247 -0.000018229 0.000009608 -0.000006336 -0.000006900 -0.000014797 -0.000012410 0.000022934 0.000002717 -0.000000808 -0.000001235 0.000014073 -0.000005819 0.000009247 -0.000002020 0.000002327 0.000004252 -0.000010319 0.000000942 -0.000003527 -0.000002429 -0.000002267 0.000000125 0.000001776 -0.000000290 0.000008277 0.000000992 0.000012929 -0.000001540 -0.000006039 0.000002666 0.000008723 0.000001307 0.000000194 -0.000012795 -0.000011335 0.000007412 -0.000004385 -0.000001092 -0.000002079 -0.000007034 0.000009533 -0.000005315 0.000007583 0.000007349 0.000004762 0.000008360 0.000008170 0.000008605 0.000019246 -0.000006481 -0.000001494 -0.000005922 -0.000000148 0.000000015 0.000001061 -0.000001115 -0.000001245 -0.000003455 0.000014669 0.000006046 -0.000011987 0.000002145 0.000000677 -0.000004695 0.000001464 0.000005974 -0.000000672 -0.000005204 0.000003814 -0.000003512 -0.000000118 0.000004689 -0.000003792 -0.000001978 0.000003315 0.000002096 0.000007002 -0.000006497 -0.000009508 0.000000005 0.000000642 0.000001009 -0.000004026 0.000003251 0.000001235 -0.000004772 0.000001802 -0.000000660 0.000000509 -0.000001664 0.000004213 -0.000002965 0.000000873 0.000002846 0.000000754 -0.000001497 0.000003930 -0.000004411 -0.000008441 -0.000000463 -0.000002171 -0.000002999 0.000002700 360.2350999999997 AuxInfo=1/0/N:12,27,28,23,24,25,26,19,20,21,22,11,9,15,17,8,16,18,13,10,14,6,7,4,3,5,1,2/E:(4,5)(6,7)(8,9)(10,11)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,17.3,18.3,19.3,20.3,21.3,24.1,25.1,26.1/rA:52OOO1O1O1NNCCC3CCC3C3CC3CC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s6;s3s6s8;s9;s8;s1s4s11;s2s5s7;s1;s15;s2;s17;s16;s16;s18;s18;s19;s20;s21;s22;s23s24;s25s26;s8;s9;s9;s11;s11;s6;s12;s12;s12;s7;s15;s15;s17;s17;s19;s20;s21;s22;s23;s24;s25;s26;s27;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2031 CBGUSER 000294914 EM64L-G09RevD.01 17-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 150 C1[X(C21H24N2O5)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 360.2350999999997 0 1 AuxInfo=1/0/N:12,27,28,23,24,25,26,19,20,21,22,11,9,15,17,8,16,18,13,10,14,6,7,4,3,5,1,2/E:(4,5)(6,7)(8,9)(10,11)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,17.3,18.3,19.3,20.3,21.3,24.1,25.1,26.1/rA:52OOO1O1O1NNCCC3CCC3C3CC3CC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s6;s3s6s8;s9;s8;s1s4s11;s2s5s7;s1;s15;s2;s17;s16;s16;s18;s18;s19;s20;s21;s22;s23s24;s25s26;s8;s9;s9;s11;s11;s6;s12;s12;s12;s7;s15;s15;s17;s17;s19;s20;s21;s22;s23;s24;s25;s26;s27;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-3690.inp" -scrdir="/scratch/" chk=000294914-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 000294914 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 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 0 0 0 2 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000196 0.000048 0.101254 0.024025 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.301482e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2574.8327898051 328 768 328 102 102 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 C21H24N2O5 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 0 360.2350999999997 AuxInfo=1/0/N:12,27,28,23,24,25,26,19,20,21,22,11,9,15,17,8,16,18,13,10,14,6,7,4,3,5,1,2/E:(4,5)(6,7)(8,9)(10,11)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,17.3,18.3,19.3,20.3,21.3,24.1,25.1,26.1/rA:52OOO1O1O1NNCCC3CCC3C3CC3CC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s6;s3s6s8;s9;s8;s1s4s11;s2s5s7;s1;s15;s2;s17;s16;s16;s18;s18;s19;s20;s21;s22;s23s24;s25s26;s8;s9;s9;s11;s11;s6;s12;s12;s12;s7;s15;s15;s17;s17;s19;s20;s21;s22;s23;s24;s25;s26;s27;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.1657517 0.1417302 0.0835188 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= 23436 NPrTT= 119976 LenC2= 19404 LenP2D= 57847. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 328 RedAO= T EigKep= 1.03D-03 NBF= 328 NBsUse= 328 1.00D-06 EigRej= -1.00D+00 NBFU= 328 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= 314 314 314 314 314 MxSgAt= 52 MxSgA2= 52. 1 Closed 1 0 1 -1298.11729458260 -1297.89055144801 0.226743134595 -1298.44228819579 -0.551736747785 -1298.50072582298 -0.058437627182 -1298.64500150174 -0.144275678763 -1298.65770001522 -0.012698513481 -1298.66059427141 -0.002894256190 -1298.66089265385 -0.000298382438 -1298.66093778799 -0.000045134145 -1298.66098962823 -0.000051840238 -1298.66099328770 -0.000003659465 -1298.66098001539 0.000013272308 -1298.66099848566 -0.000018470271 -1298.66099902459 -0.000000538934 -1298.66099903516 -0.000000010568 -1298.66099903568 -0.000000000522 -1298.66099903569 -0.000000000006 -1298.66099903569 0.000000000005 -1298.66099904 18 1.292369096052e+03 -8.181154232916e+03 3.015291348023e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 345886 IEndB= 345886 NGot= 939524096 MDV= 939302763 LenX= 939302763 LenY= 939194738 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= 939523244 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= 700000000 NMat= 159 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 159 NMatS0= 159 NMatT0= 0 NMatD0= 159 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 159 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 156 vectors produced by pass 0 Test12= 2.31D-14 1.00D-09 XBig12= 4.52D+02 6.89D+00. AX will form 156 AO Fock derivatives at one time. 156 vectors produced by pass 1 Test12= 2.31D-14 1.00D-09 XBig12= 1.69D+02 2.26D+00. 156 vectors produced by pass 2 Test12= 2.31D-14 1.00D-09 XBig12= 5.80D-01 5.85D-02. 156 vectors produced by pass 3 Test12= 2.31D-14 1.00D-09 XBig12= 2.55D-04 8.68D-04. 109 vectors produced by pass 4 Test12= 2.31D-14 1.00D-09 XBig12= 3.75D-08 1.24D-05. 8 vectors produced by pass 5 Test12= 2.31D-14 1.00D-09 XBig12= 4.73D-12 1.58D-07. 3 vectors produced by pass 6 Test12= 2.31D-14 1.00D-09 XBig12= 1.87D-15 2.44D-09. InvSVY: IOpt=1 It= 1 EMax= 6.39D-14 Solved reduced A of dimension 744 with 159 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 249.62 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 305.946 1.754 242.837 3.127 -13.461 200.084 499.959 22.208 391.565 5.118 -23.375 437.790 (Enter /mnt/data/applications/G09/g09/l716.exe) PT9899.200S 2018-04-17T02:57:52.000+02:00 -18.81019 -18.80036 -18.76760 -18.74994 -18.72655 -14.03483 -14.01686 -10.04722 -10.03477 -9.99196 -9.96110 -9.95614 -9.95448 -9.93524 -9.92186 -9.92159 -9.91970 -9.91372 -9.91292 -9.91272 -9.91261 -9.91253 -9.91217 -9.91077 -9.90945 -9.90810 -9.90724 -9.89183 -1.01106 -1.00664 -0.93929 -0.93442 -0.92562 -0.85902 -0.83686 -0.78392 -0.78237 -0.72708 -0.71587 -0.70295 -0.69336 -0.67973 -0.67883 -0.64438 -0.63318 -0.61000 -0.57569 -0.55372 -0.55253 -0.55119 -0.53930 -0.53034 -0.52472 -0.50336 -0.49232 -0.47047 -0.46625 -0.46159 -0.45492 -0.44256 -0.43817 -0.42633 -0.42154 -0.42029 -0.41644 -0.40904 -0.40014 -0.39672 -0.39263 -0.38224 -0.38025 -0.37736 -0.37246 -0.37018 -0.36785 -0.36382 -0.35584 -0.34659 -0.33725 -0.33430 -0.33275 -0.33161 -0.32732 -0.32056 -0.31465 -0.31405 -0.31189 -0.30971 -0.30786 -0.29914 -0.29717 -0.26244 -0.25169 -0.23982 -0.23803 -0.23477 -0.23161 -0.23127 -0.22784 -0.22699 -0.21052 -0.19298 -0.05655 -0.05253 -0.04934 -0.04452 -0.04185 -0.02531 -0.00760 0.05088 0.05405 0.07171 0.07788 0.08146 0.08980 0.09258 0.09401 0.09731 0.10431 0.11005 0.11267 0.12080 0.12159 0.12421 0.13050 0.13256 0.13395 0.13683 0.13817 0.14202 0.14615 0.14918 0.15304 0.16045 0.16471 0.16983 0.17637 0.17746 0.17799 0.18174 0.18271 0.18355 0.18703 0.19298 0.19700 0.20257 0.21562 0.21915 0.22201 0.22560 0.23095 0.23333 0.25178 0.25622 0.25848 0.26061 0.26421 0.26722 0.27247 0.27684 0.28116 0.28565 0.28935 0.29244 0.29803 0.30601 0.30882 0.31354 0.32055 0.32494 0.32769 0.33148 0.33835 0.34314 0.34620 0.34969 0.35289 0.35853 0.36007 0.36063 0.36642 0.36989 0.37560 0.37914 0.38310 0.38829 0.39160 0.39549 0.39670 0.40202 0.40595 0.41119 0.41757 0.42703 0.42845 0.43285 0.43670 0.44027 0.44348 0.45612 0.46400 0.46511 0.46897 0.47861 0.48214 0.48866 0.49260 0.50419 0.51056 0.51319 0.52295 0.52719 0.53302 0.54097 0.54964 0.58591 0.59628 0.59978 0.60533 0.61135 0.61672 0.62347 0.62828 0.63714 0.64571 0.65660 0.66658 0.67068 0.68248 0.69606 0.69862 0.71121 0.71968 0.73566 0.74333 0.75572 0.76996 0.78470 0.79497 0.80034 0.81535 0.81786 0.82668 0.83847 0.84192 0.85484 0.87664 0.88326 0.89134 0.90082 0.90944 0.91530 0.91709 0.92718 0.94008 0.94994 0.95277 0.96024 0.97543 0.98853 0.99601 1.00425 1.01341 1.02924 1.03171 1.04566 1.05544 1.06525 1.08480 1.10108 1.10861 1.11302 1.11674 1.12322 1.12830 1.15317 1.16741 1.17379 1.18840 1.20121 1.20843 1.23937 1.24421 1.26691 1.28276 1.30547 1.33133 1.34382 1.34993 1.37567 1.39002 1.44400 1.50700 1.51656 1.53444 1.69001 1.69499 1.72959 1.74139 1.76137 22.29204 22.30159 22.35916 22.38012 22.45534 22.51659 22.52393 22.54883 22.55027 22.55618 22.57638 22.59444 22.60045 22.63708 22.64342 22.65122 22.65391 22.67152 22.67776 22.77327 22.77833 31.48003 31.51851 41.51329 41.52684 41.54035 41.55639 41.56567 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 O O N N C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H -0.249329 -0.285295 -0.277823 -0.272316 -0.326472 -0.369431 -0.366361 -0.211395 -0.368789 0.245879 -0.502462 -0.727292 0.298576 0.326449 -0.492918 0.481911 -0.490275 0.478754 -0.399098 -0.374739 -0.404971 -0.369227 -0.222217 -0.222805 -0.224129 -0.237200 -0.257986 -0.233556 0.261487 0.258631 0.229762 0.265418 0.246396 0.376596 0.245155 0.234311 0.224210 0.331781 0.243992 0.225027 0.264275 0.222221 0.233477 0.276006 0.233536 0.278633 0.228327 0.250905 0.227975 0.230626 0.235382 0.230387 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 O O O O O N N C C C C C C C C C C C C C C C C C C C C C -0.249329 -0.285295 -0.277823 -0.272316 -0.326472 0.007166 -0.034580 0.050092 0.119604 0.245879 0.009352 -0.023616 0.298576 0.326449 -0.023899 0.481911 -0.003778 0.478754 -0.165621 -0.098733 -0.171435 -0.090594 0.006109 0.028100 0.003847 -0.006574 -0.022604 -0.003169 0.00000 -1.12155675e+00 6.72876778e-01 -1.42329464e-01 3.05945986e+02 1.75363715e+00 2.42836866e+02 3.12666988e+00 -1.34607532e+01 2.00084194e+02 -7.4567 -0.0008 -0.0004 0.0006 4.5323 5.4561 12.6285 15.7310 21.0913 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 10.8031 15.5091 21.0731 29.6007 37.1470 41.7267 45.4085 47.9273 63.1426 69.8910 74.2636 97.9726 108.2919 138.1429 155.0023 161.0955 167.9682 208.0193 212.5056 226.7248 244.7138 259.5002 269.0706 299.9464 309.9723 319.5417 352.4280 363.4502 390.5608 405.2272 406.2677 437.9213 463.2859 479.7590 506.0101 515.8382 552.7668 556.9555 593.1390 598.4166 617.0210 617.6765 630.9370 640.0901 658.3413 696.8577 703.8076 708.5749 738.2156 748.4919 755.6916 759.5547 785.3854 814.8401 818.8264 834.2483 856.1564 862.5676 864.6172 868.3043 891.0287 913.6785 937.0303 938.5432 974.4465 978.9596 984.3584 986.5457 990.1511 990.4910 1001.7086 1004.9418 1008.8111 1009.5534 1027.8415 1027.9333 1038.4953 1048.2342 1086.4762 1090.7474 1091.7451 1124.7620 1140.9048 1157.1233 1173.4469 1174.7348 1186.7247 1190.1410 1191.2969 1214.1184 1221.6665 1222.2812 1225.5177 1237.1362 1244.5110 1259.8973 1312.2909 1330.9028 1332.2263 1335.2856 1338.8323 1356.5520 1358.0724 1362.4338 1384.9229 1385.2615 1393.0738 1426.6172 1441.8900 1442.1877 1459.5635 1463.1200 1463.5851 1467.5941 1472.5924 1483.2762 1485.0014 1485.3693 1501.0360 1593.3847 1593.5189 1613.5017 1614.3645 1617.5422 1629.0415 1635.0629 2998.5419 3002.6147 3007.7526 3026.3508 3035.3104 3037.9041 3064.9935 3082.3162 3101.0277 3104.3029 3109.3444 3114.0610 3119.5570 3120.6817 3126.8994 3129.3956 3138.6940 3140.8869 3148.9391 3151.4654 3164.1304 3164.5476 3469.2893 3563.4085 4.4728 4.7313 5.7781 5.7319 5.1714 4.5900 5.5496 5.1962 6.1844 8.5971 5.2977 7.7955 3.5750 3.9169 5.2149 5.5076 4.4577 1.1205 4.3550 3.9186 5.6034 5.3254 3.6644 4.3886 3.9234 3.9799 3.1281 2.3694 2.7327 2.8389 2.8505 3.5087 3.3545 3.0251 3.5629 4.2258 1.6369 2.1229 4.4053 4.2798 6.2710 6.3103 3.6413 4.5089 4.7895 8.2414 1.8833 1.9389 1.5263 2.4887 2.1060 2.1688 2.8604 3.5046 3.4575 3.6923 3.1871 1.3148 1.3268 4.1172 2.8963 2.5190 1.5019 1.4927 1.8333 1.8116 1.4234 1.6429 3.3759 5.4885 3.3244 1.3452 2.1332 1.3584 2.2235 2.2145 2.3228 1.8694 3.5529 1.5396 1.5325 2.8891 3.0115 2.9144 1.0544 1.0566 1.2768 1.1269 1.1198 2.2169 2.8226 2.8355 1.7114 1.1844 1.1651 1.2718 1.4813 1.2695 1.2508 1.3874 1.3700 1.4764 1.2468 1.3775 7.6781 7.6163 1.2224 1.0935 2.1624 2.1704 1.0929 1.1374 1.1329 1.1076 1.3674 1.3685 2.0984 2.1456 1.8699 6.0472 6.0633 6.1113 6.0995 7.8733 7.0405 8.0116 1.0357 1.0654 1.0604 1.0853 1.0587 1.0588 1.0984 1.0997 1.1005 1.0997 1.1072 1.1071 1.0866 1.0866 1.0871 1.0876 1.0920 1.0921 1.0963 1.0964 1.1016 1.1015 1.0793 1.0778 0.0003 0.0007 0.0015 0.0030 0.0042 0.0047 0.0067 0.0070 0.0145 0.0247 0.0172 0.0441 0.0247 0.0440 0.0738 0.0842 0.0741 0.0286 0.1159 0.1187 0.1977 0.2113 0.1563 0.2326 0.2221 0.2394 0.2289 0.1844 0.2456 0.2747 0.2772 0.3965 0.4242 0.4102 0.5375 0.6625 0.2947 0.3880 0.9131 0.9030 1.4066 1.4185 0.8540 1.0884 1.2230 2.3580 0.5497 0.5736 0.4901 0.8215 0.7086 0.7372 1.0395 1.3710 1.3658 1.5140 1.3764 0.5764 0.5844 1.8289 1.3548 1.2390 0.7770 0.7747 1.0256 1.0229 0.8126 0.9421 1.9500 3.1725 1.9654 0.8004 1.2791 0.8157 1.3840 1.3787 1.4759 1.2102 2.4710 1.0792 1.0762 2.1535 2.3096 2.2991 0.8555 0.8591 1.0595 0.9405 0.9363 1.9253 2.4820 2.4959 1.5144 1.0680 1.0632 1.1895 1.5030 1.3249 1.3080 1.4575 1.4468 1.6008 1.3548 1.5065 8.6767 8.6111 1.3977 1.3112 2.6488 2.6597 1.3717 1.4345 1.4299 1.4056 1.7471 1.7739 2.7264 2.7891 2.4822 9.0458 9.0713 9.3739 9.3658 12.1372 11.0083 12.6195 5.4868 5.6592 5.6522 5.8563 5.7470 5.7574 6.0796 6.1555 6.2352 6.2441 6.3067 6.3255 6.2303 6.2348 6.2626 6.2754 6.3382 6.3475 6.4048 6.4156 6.4978 6.4994 7.6539 8.0638 0.1575 0.0812 0.0828 1.0002 0.4127 0.5319 0.5041 1.0259 4.6232 6.3715 1.1637 11.6785 1.3387 1.9943 0.2308 1.6820 3.8214 0.8004 4.5778 5.2742 1.3152 10.0544 6.6942 8.6853 1.2536 11.8464 17.3883 15.9612 7.8771 0.0149 0.2773 2.0494 12.8661 4.8639 0.1208 13.6680 54.3336 57.4530 9.1914 21.5549 0.1051 0.2888 6.8577 6.1452 2.1322 17.6119 50.2576 57.7239 113.4709 26.9147 66.0563 89.2140 0.1542 9.8290 8.3940 0.8959 9.1144 4.3205 6.0226 48.7559 58.0602 1.2715 3.3376 3.3997 5.8071 2.4562 0.6280 6.7932 6.6621 1.5011 165.6770 0.6608 27.0177 12.7598 2.0708 6.0138 15.1805 45.9607 18.2913 8.0603 6.7914 186.7675 145.6040 53.3365 0.1062 0.7853 30.8273 3.6725 1.8898 250.9015 18.4108 24.7723 24.0176 14.1921 15.1254 35.7881 28.9993 7.0196 4.8536 27.7336 26.1884 42.6702 18.2637 4.5939 1.3558 0.3794 34.0437 35.7387 9.4561 10.0473 43.7195 6.6971 13.3618 18.1879 226.7191 51.9717 19.1346 55.4766 256.4400 2.3826 2.5516 1.3327 1.4420 31.1282 113.1615 421.2188 22.8557 36.4825 9.5858 6.8384 18.5153 32.8091 15.8447 3.5031 15.6290 22.7021 5.1423 6.1975 5.4229 5.3445 1.0019 2.9606 16.0994 15.5297 26.6519 24.0418 23.6624 18.3192 90.3569 46.0904 8 8 8 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 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