Gaussian 09 GINC-KIMIK2025 CBGUSER 000291951 EM64L-G09RevD.01 10-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 397.1561999999997 0 1 AuxInfo=1/0/N:16,21,15,11,13,18,28,24,25,14,12,19,10,27,26,23,17,22,20,2,1,9,4,6,8,5,7,3/E:(8,9)(14,15)(20,21)/CRV:6.3,7.3,8.3,9.3,12.3,14.3,15.3,16.3,17.3,18.3,19.3,24.2,26.2,27.2/rA:53ClClNNN2N2N2NNCCCCCCCC3C3C3C3CC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;s10;s3s10;s3s11;s4s10;s3;s15;s4s5;s17;s6s18;s5s6s7;s19;s7s8s9;s8;s23;s23;s1s25;s2s24;s26s27;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s4;s16;s16;s16;s18;s21;s21;s21;s8;s24;s25;s9;s9;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-22439.inp" -scrdir="/scratch/" chk=000291951.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 000291951 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 35 35 14 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 1 1 1 1 1 1 1 34.9688527 34.9688527 14.0030740 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 2 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 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 1 2 3 3 3 4 4 4 5 5 6 6 7 7 8 8 8 9 9 9 10 10 10 10 11 11 11 12 12 13 13 14 14 15 15 15 16 16 16 17 18 18 19 21 21 21 23 23 24 24 25 25 26 27 28 26 27 12 13 15 14 17 40 17 20 19 20 20 22 22 23 48 22 51 52 11 12 14 29 13 30 31 32 33 34 35 36 37 16 38 39 41 42 43 18 19 44 21 45 46 47 24 25 27 49 26 50 28 28 53 1.7281 1.7248 1.499 1.4988 1.5006 1.4818 1.3774 1.0201 1.3902 1.3655 1.3632 1.395 1.4042 1.3232 1.423 1.4259 1.0263 1.4132 1.0091 1.03 1.546 1.5535 1.5395 1.1146 1.545 1.1023 1.102 1.1054 1.112 1.1115 1.1049 1.1152 1.1159 1.5291 1.1104 1.1135 1.0951 1.0993 1.0947 1.4178 1.4014 1.0795 1.4929 1.0999 1.101 1.0996 1.4058 1.4177 1.3931 1.1036 1.3917 1.0878 1.395 1.3981 1.0888 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 12 12 13 14 14 17 17 19 20 22 22 23 22 22 51 11 11 11 12 12 14 10 10 10 13 13 30 3 3 3 10 10 32 3 3 3 11 11 34 4 4 4 10 10 36 3 3 3 16 16 38 15 15 15 41 41 42 4 4 5 17 17 19 6 6 18 5 5 6 19 19 19 45 45 46 7 7 8 8 8 24 23 23 27 23 23 26 1 1 25 2 2 24 26 26 27 3 3 3 4 4 4 5 6 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 13 15 15 17 40 40 20 20 22 23 48 48 51 52 52 12 14 29 14 29 29 13 30 31 30 31 31 10 32 33 32 33 33 11 34 35 34 35 35 10 36 37 36 37 37 16 38 39 38 39 39 41 42 43 42 43 43 5 18 18 19 44 44 18 21 21 6 7 7 45 46 47 46 47 47 8 9 9 24 25 25 27 49 49 26 50 50 25 28 28 24 28 28 27 53 53 104.9924 111.9884 112.8655 122.6787 118.4733 118.8479 116.8437 117.7402 126.8344 127.7896 115.8557 114.9586 119.7513 116.0507 113.1337 105.2603 110.9004 109.4175 112.6362 109.3556 109.1795 105.8575 112.1291 111.0622 110.7081 111.1427 106.0371 108.7836 112.2386 106.391 112.7206 110.0797 106.4119 108.322 106.6141 112.1106 110.7131 112.1099 106.8414 110.4942 109.7719 109.199 110.3037 110.0655 106.9338 109.7522 113.1017 107.7015 110.2207 109.1083 106.8198 112.1778 110.8017 111.0273 106.9651 107.8982 107.766 113.9086 124.3739 121.7175 117.621 121.6993 120.679 121.8375 117.0985 121.0639 124.2393 115.0676 120.6849 111.029 112.337 111.1413 107.2105 107.588 107.2986 118.9458 128.5147 112.406 124.7197 115.1692 120.0711 118.5537 121.439 119.9997 118.6177 121.4271 119.9551 118.5209 118.6129 122.8662 118.7194 118.2069 123.0736 116.8146 121.6325 121.5527 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 13 13 13 15 15 15 12 12 12 15 15 15 12 12 12 13 13 13 17 17 17 40 40 40 14 14 40 40 20 20 17 17 20 20 19 19 22 22 20 20 23 23 48 48 22 22 48 48 51 51 52 52 12 12 12 14 14 14 29 29 29 11 11 11 14 14 14 29 29 29 11 11 11 12 12 12 29 29 29 10 10 10 30 30 30 31 31 31 3 3 3 38 38 38 39 39 39 4 4 5 5 17 17 44 44 6 6 6 18 18 18 8 8 25 25 8 8 24 24 23 23 49 49 23 23 50 50 1 1 25 25 2 2 24 24 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 15 15 15 15 15 15 15 15 15 17 17 17 17 18 18 18 18 19 19 19 19 19 19 23 23 23 23 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 27 12 12 12 12 12 12 13 13 13 13 13 13 15 15 15 15 15 15 14 14 14 14 14 14 17 17 17 17 17 17 20 20 19 19 20 20 20 20 22 22 22 22 22 22 23 23 23 23 22 22 22 22 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 14 14 14 13 13 13 13 13 13 13 13 13 16 16 16 16 16 16 16 16 16 18 18 18 18 19 19 19 19 21 21 21 21 21 21 24 24 24 24 25 25 25 25 27 27 27 27 26 26 26 26 28 28 28 28 28 28 28 28 10 32 33 10 32 33 11 34 35 11 34 35 16 38 39 16 38 39 10 36 37 10 36 37 5 18 5 18 4 18 6 7 18 21 5 7 5 6 8 9 7 9 7 9 24 25 24 25 7 8 7 8 13 30 31 13 30 31 13 30 31 3 32 33 3 32 33 3 32 33 4 36 37 4 36 37 4 36 37 3 34 35 3 34 35 3 34 35 41 42 43 41 42 43 41 42 43 19 44 19 44 6 21 6 21 45 46 47 45 46 47 27 49 27 49 26 50 26 50 2 28 2 28 1 28 1 28 27 53 27 53 26 53 26 53 24.5238 149.9612 -94.034 -98.2931 27.1444 143.1492 -26.3089 92.8751 -150.5371 95.9405 -144.8756 -28.2878 -168.241 68.2248 -49.5744 73.526 -50.0082 -167.8073 -172.3691 -50.4982 66.4326 7.5431 129.4141 -113.6551 179.2932 -0.7328 -0.6188 179.3552 179.7279 -0.2469 0.3467 179.3067 -0.0357 -179.9262 -0.2109 -179.1155 179.453 -1.5467 173.0675 -11.4763 -2.3447 -178.5003 163.3785 -12.7771 -9.0351 173.2748 -174.8663 7.4436 152.6772 -31.6232 11.1316 -173.1687 -2.8022 118.0175 -123.5459 -124.8907 -4.0709 114.3656 114.6128 -124.5675 -6.1309 -13.3917 -138.5474 102.8194 107.5666 -17.5891 -136.2223 -130.8487 103.9956 -14.6376 -172.0387 66.4043 -51.3561 70.2836 -51.2735 -169.0338 -51.401 -172.958 69.2816 18.1026 -98.463 142.3313 -103.6348 139.7996 20.5939 138.794 22.2284 -96.9773 -69.4894 49.9784 169.6963 55.7179 175.1857 -65.0964 172.7159 -67.8163 51.9015 -179.9458 -0.2537 0.0263 179.7184 0.1199 -179.9939 -179.5755 0.3107 119.2341 -0.8105 -121.0463 -60.6573 179.2981 59.0623 -176.9479 4.0515 0.6363 -178.3643 177.237 -2.7156 -0.5691 179.4783 179.6996 -0.2837 -1.285 178.7317 -179.8673 0.1398 0.0861 -179.9068 -179.7861 0.0349 0.2068 -179.9722 179.8823 0.0612 -0.1344 -179.9555 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 296 318 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 53 53 53 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= 25651 NPrTT= 127921 LenC2= 18489 LenP2D= 54439. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 346 RedAO= T EigKep= 5.37D-04 NBF= 346 NBsUse= 346 1.00D-06 EigRej= -1.00D+00 NBFU= 346 Using GEDIIS/GDIIS optimizer. local minimum Step number 32 out of a maximum of 296 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00055 0.00097 0.00182 0.00282 0.00392 0.00448 0.00591 0.00643 0.01057 0.01116 0.01287 0.01402 0.01599 0.01741 0.01781 0.01830 0.01889 0.01946 0.01978 0.02018 0.02032 0.02036 0.02084 0.02127 0.02128 0.02135 0.02153 0.02158 0.02178 0.02199 0.02320 0.02465 0.03697 0.03775 0.04107 0.04260 0.04428 0.04624 0.04951 0.04971 0.05425 0.05469 0.05540 0.05564 0.05608 0.05855 0.06220 0.06298 0.06590 0.06847 0.07001 0.07318 0.08463 0.08684 0.09052 0.09124 0.09326 0.10227 0.12640 0.12782 0.13406 0.13491 0.14930 0.15013 0.15678 0.15854 0.15954 0.15978 0.15999 0.16007 0.16013 0.16015 0.16045 0.16111 0.16227 0.16414 0.17402 0.18814 0.19073 0.20033 0.21687 0.22438 0.22775 0.23006 0.23487 0.23539 0.23682 0.24645 0.24822 0.24933 0.24971 0.25005 0.25123 0.25323 0.25715 0.25973 0.25999 0.26393 0.27161 0.28168 0.28764 0.29621 0.30859 0.31669 0.32000 0.32033 0.32137 0.32258 0.32381 0.32475 0.32641 0.32664 0.32897 0.33126 0.33223 0.33236 0.33406 0.33479 0.33494 0.33582 0.33668 0.33764 0.33839 0.34297 0.34344 0.34418 0.34981 0.35076 0.36047 0.37790 0.39691 0.40628 0.41135 0.41967 0.42105 0.43373 0.43600 0.43920 0.44298 0.44823 0.45097 0.45395 0.45871 0.46358 0.46445 0.46986 0.49273 0.49690 0.51319 0.51705 0.56188 0.61184 1.14928 RFO step: Lambda=-2.66889898D-08. 1 2 0.00065813 0.00000018 0.00000012 0.00000004 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 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 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2.09019 2.70922 2.65479 2.06266 2.85822 2.08859 2.08859 2.08327 2.68814 2.69338 2.65167 2.06504 2.65009 2.06979 2.66020 2.66470 2.06263 1.80183 2.00966 1.99611 2.18601 2.09003 2.00657 2.05160 2.05699 2.14382 2.27060 2.01272 1.99987 2.15727 1.94852 2.17739 1.81068 1.94705 1.92137 1.98435 1.91416 1.88557 1.81905 1.92346 1.96296 1.92241 1.96135 1.87507 1.88129 1.93252 1.89341 1.96883 1.90614 1.88041 1.84834 1.89800 1.94125 1.91646 1.97823 1.88052 1.93839 1.91780 1.92361 1.90430 1.90993 1.86839 1.95054 1.97155 1.86999 1.90575 1.89982 1.86262 1.94929 1.91889 1.93044 1.88315 1.87974 1.90086 2.01424 2.14177 2.12718 2.04552 2.13119 2.10647 2.12182 2.03174 2.12962 2.16326 2.01045 2.10948 1.92597 1.92576 1.94704 1.87047 1.89634 1.89626 2.08600 2.17788 2.01930 2.15603 2.03322 2.09393 2.05760 2.07062 2.15497 2.07759 2.11130 2.09430 2.06653 2.07063 2.14603 2.06328 2.05384 2.16606 2.02516 2.12810 2.12993 0.58678 2.74792 -1.47521 -1.60109 0.56005 2.62011 -0.69278 1.36588 -2.84913 1.50382 -2.72070 -0.65252 -2.84226 1.28357 -0.76260 1.35769 -0.79967 -2.84583 -3.05698 -0.94834 1.10658 0.12265 2.23129 -1.99697 -3.13371 0.00937 -0.02855 3.11453 -3.13625 0.00387 -0.00026 3.14099 0.00168 -3.13888 -0.00250 3.13944 3.14031 -0.00161 -3.14078 0.00077 0.00293 -3.13862 -3.14010 0.00153 -0.00557 3.13635 3.13746 -0.00381 -3.13873 0.00282 0.00037 -3.14127 -0.16390 1.89834 -2.29311 -2.30687 -0.24463 1.84710 1.88317 -2.33778 -0.24605 -0.25360 -2.39257 1.80019 1.86456 -0.27441 -2.36484 -2.30569 1.83853 -0.25190 -3.07256 1.09405 -0.94494 1.17042 -0.94616 -2.98515 -0.95844 -3.07502 1.16918 0.53218 -1.51413 2.66509 -1.53077 2.70610 0.60213 2.66246 0.61615 -1.48782 -1.09793 0.99197 3.09190 1.09611 -3.09717 -0.99724 3.12333 -1.06995 1.02998 3.13545 -0.01059 -0.00456 3.13258 0.00166 -3.14103 -3.13556 0.00494 1.03587 -1.02793 -3.13750 -2.10468 2.11471 0.00514 -3.14098 0.00088 0.00028 -3.14104 3.14151 -0.00038 0.00023 3.14152 3.14023 -0.00050 -0.00164 3.14081 3.14107 -0.00057 -0.00023 3.14132 -3.14128 0.00071 0.00036 -3.14083 -3.14055 0.00064 0.00019 3.14138 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000035 0.000006 0.002436 0.000658 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.977460e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 1 2 3 3 3 4 4 4 5 5 6 6 7 7 8 8 8 9 9 9 10 10 10 10 11 11 11 12 12 13 13 14 14 15 15 15 16 16 16 17 18 18 19 21 21 21 23 23 24 24 25 25 26 27 28 26 27 12 13 15 14 17 40 17 20 19 20 20 22 22 23 48 22 51 52 11 12 14 29 13 30 31 32 33 34 35 36 37 16 38 39 41 42 43 18 19 44 21 45 46 47 24 25 27 49 26 50 28 28 53 1.8255 1.8245 1.4903 1.4901 1.4908 1.4674 1.3754 1.0229 1.3702 1.3675 1.3723 1.3948 1.3895 1.3331 1.4032 1.4156 1.0213 1.3775 1.0186 1.0579 1.5631 1.5805 1.5434 1.1086 1.5637 1.1073 1.1039 1.1044 1.1073 1.1074 1.1025 1.1106 1.1115 1.5399 1.1198 1.1059 1.1055 1.1035 1.1061 1.4336 1.4049 1.0915 1.5125 1.1052 1.1052 1.1024 1.4225 1.4253 1.4032 1.0928 1.4024 1.0953 1.4077 1.4101 1.0915 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 12 12 13 14 14 17 17 19 20 22 22 23 22 22 51 11 11 11 12 12 14 10 10 10 13 13 30 3 3 3 10 10 32 3 3 3 11 11 34 4 4 4 10 10 36 3 3 3 16 16 38 15 15 15 41 41 42 4 4 5 17 17 19 6 6 18 5 5 6 19 19 19 45 45 46 7 7 8 8 8 24 23 23 27 23 23 26 1 1 25 2 2 24 26 26 27 3 3 3 4 4 4 5 6 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 13 15 15 17 40 40 20 20 22 23 48 48 51 52 52 12 14 29 14 29 29 13 30 31 30 31 31 10 32 33 32 33 33 11 34 35 34 35 35 10 36 37 36 37 37 16 38 39 38 39 39 41 42 43 42 43 43 5 18 18 19 44 44 18 21 21 6 7 7 45 46 47 46 47 47 8 9 9 24 25 25 27 49 49 26 50 50 25 28 28 24 28 28 27 53 53 103.2352 115.1467 114.3725 125.2504 119.7475 114.9702 117.5464 117.8544 122.836 130.093 115.322 114.5849 123.6021 111.6462 124.7515 103.7435 111.5584 110.088 113.6957 109.6748 108.0318 104.2218 110.2081 112.4718 110.1473 112.3747 107.4323 107.79 110.7257 108.4841 112.806 109.2143 107.7378 105.9003 108.7495 111.2289 109.8021 113.3458 107.7444 111.0592 109.8826 110.214 109.1105 109.4307 107.0514 111.7603 112.9651 107.1391 109.1916 108.8508 106.7181 111.686 109.944 110.6073 107.8976 107.7005 108.9099 115.4073 122.7152 121.8775 117.201 122.1059 120.6926 121.5718 116.4098 122.0183 123.9483 115.1879 120.8638 110.3577 110.3396 111.5513 107.1754 108.648 108.6427 119.5173 124.787 115.6957 123.5323 116.4952 119.9725 117.8924 118.6379 123.4697 119.037 120.9697 119.9933 118.402 118.6385 122.9595 118.2176 117.6752 124.1072 116.0314 121.9322 122.0364 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 13 13 13 15 15 15 12 12 12 15 15 15 12 12 12 13 13 13 17 17 17 40 40 40 14 14 40 40 20 20 17 17 20 20 19 19 22 22 20 20 23 23 48 48 22 22 48 48 51 51 52 52 12 12 12 14 14 14 29 29 29 11 11 11 14 14 14 29 29 29 11 11 11 12 12 12 29 29 29 10 10 10 30 30 30 31 31 31 3 3 3 38 38 38 39 39 39 4 4 5 5 17 17 44 44 6 6 6 18 18 18 8 8 25 25 8 8 24 24 23 23 49 49 23 23 50 50 1 1 25 25 2 2 24 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 15 15 15 15 15 15 15 15 15 17 17 17 17 18 18 18 18 19 19 19 19 19 19 23 23 23 23 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 12 12 12 12 12 12 13 13 13 13 13 13 15 15 15 15 15 15 14 14 14 14 14 14 17 17 17 17 17 17 20 20 19 19 20 20 20 20 22 22 22 22 22 22 23 23 23 23 22 22 22 22 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 14 14 14 13 13 13 13 13 13 13 13 13 16 16 16 16 16 16 16 16 16 18 18 18 18 19 19 19 19 21 21 21 21 21 21 24 24 24 24 25 25 25 25 27 27 27 27 26 26 26 26 28 28 28 28 28 28 28 10 32 33 10 32 33 11 34 35 11 34 35 16 38 39 16 38 39 10 36 37 10 36 37 5 18 5 18 4 18 6 7 18 21 5 7 5 6 8 9 7 9 7 9 24 25 24 25 7 8 7 8 13 30 31 13 30 31 13 30 31 3 32 33 3 32 33 3 32 33 4 36 37 4 36 37 4 36 37 3 34 35 3 34 35 3 34 35 41 42 43 41 42 43 41 42 43 19 44 19 44 6 21 6 21 45 46 47 45 46 47 27 49 27 49 26 50 26 50 2 28 2 28 1 28 1 28 27 53 27 53 26 53 26 33.6216 157.4466 -84.5226 -91.7389 32.086 150.1168 -39.7012 78.2478 -163.2534 86.1579 -155.8931 -37.3943 -162.8366 73.5514 -43.6825 77.8008 -45.8112 -163.0451 -175.1661 -54.3479 63.391 6.9965 127.8146 -114.4464 -179.5487 0.5245 -1.6199 178.4533 -179.709 0.2185 -0.0094 179.9716 0.1193 -179.8567 -0.1592 179.8608 179.9297 -0.0887 -179.9445 0.034 0.1419 -179.8386 -179.9359 0.0837 -0.3088 179.7109 179.7685 -0.2118 -179.8209 0.1584 0.0316 -179.9891 -9.4005 108.7586 -131.3924 -132.1846 -14.0255 105.8235 107.8899 -133.951 -14.102 -14.5248 -137.0797 103.1488 106.8376 -15.7174 -135.4888 -132.103 105.3421 -14.4294 -176.0297 62.6981 -54.1291 67.0751 -54.1972 -171.0244 -54.8994 -176.1716 67.0012 30.5033 -86.7414 152.7133 -87.6974 155.0578 34.5126 152.5593 35.3146 -85.2307 -62.9279 56.8159 177.1318 62.7879 -177.4683 -57.1524 178.9359 -61.3203 58.9957 179.6709 -0.5845 -0.2512 179.4934 0.0743 -179.9511 -179.6741 0.3005 59.4182 -58.8413 -179.7021 -120.5577 121.1828 0.322 -179.964 0.049 0.0156 -179.9714 179.9949 -0.0204 0.0138 179.9986 179.9217 -0.0293 -0.092 179.957 179.9708 -0.0328 -0.0141 179.9823 -179.9834 0.0394 0.0202 -179.957 -179.9394 0.0377 0.0118 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 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5PZ 6PX 6PY 6PZ 9 N 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 53 H 1S 2S 1 3.4664 -5.0254 2.1674 6.4783 -161.9741 -179.6796 -171.9069 5.1361 -15.2378 -10.5485 9.2128 -8.4927 -0.7200 5.1361 -15.2378 -10.5485 142.2715 -231.1537 -18.2094 -11.1775 -217.6814 27.8531 21.3852 -78.0346 23.0896 30.7407 -23521.2472 -5112.3251 -1487.6475 1004.5097 52.9223 605.0608 588.9887 343.1246 643.0930 -4942.3685 -3986.0407 -1033.4918 78.7268 139.8202 365.9151 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 397.1561999999997 AuxInfo=1/0/N:16,21,15,11,13,18,28,24,25,14,12,19,10,27,26,23,17,22,20,2,1,9,4,6,8,5,7,3/E:(8,9)(14,15)(20,21)/CRV:6.3,7.3,8.3,9.3,12.3,14.3,15.3,16.3,17.3,18.3,19.3,24.2,26.2,27.2/rA:53ClClNNN2N2N2NNCCCCCCCC3C3C3C3CC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;s10;s3s10;s3s11;s4s10;s3;s15;s4s5;s17;s6s18;s5s6s7;s19;s7s8s9;s8;s23;s23;s1s25;s2s24;s26s27;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s4;s16;s16;s16;s18;s21;s21;s21;s8;s24;s25;s9;s9;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2209053 0.0510933 0.0434738 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= 312 312 312 312 312 MxSgAt= 53 MxSgA2= 53. 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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= 25651 NPrTT= 127921 LenC2= 18291 LenP2D= 53878. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 346 RedAO= T EigKep= 5.82D-04 NBF= 346 NBsUse= 346 1.00D-06 EigRej= -1.00D+00 NBFU= 346 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= 310 310 310 310 310 MxSgAt= 53 MxSgA2= 53. 1 Closed 1 0 1 -2040.18800694629 -2040.29321754090 -0.105210594607 -2040.66268111294 -0.369463572044 -2040.63569627481 0.026984838132 -2040.73204985098 -0.096353576171 -2040.73794098428 -0.005891133298 -2040.73832442524 -0.000383440963 -2040.73845231411 -0.000127888869 -2040.73846907950 -0.000016765391 -2040.73841120730 0.000057872207 -2040.73841948706 -0.000008279761 -2040.73841551088 0.000003976179 -2040.73842048313 -0.000004972251 -2040.73842062601 -0.000000142883 -2040.73842062872 -0.000000002701 -2040.73842062895 -0.000000000236 -2040.73842062888 0.000000000073 -2040.73842063 17 2.033248244355e+03 -1.019628678608e+04 3.421413911185e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 381956 IEndB= 381956 NGot= 939524096 MDV= 939278843 LenX= 939278843 LenY= 939158686 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. 1.36378195e+00 -1.97715050e+00 8.52712943e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 17 17 7 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 1 1 1 1 1 1 1 -0.043547749 0.011716546 -0.000641050 0.031327244 0.028083663 -0.015772960 -0.005116599 -0.014103997 0.013191160 0.016220720 -0.007917331 0.005988760 0.004223003 -0.003855626 0.001950582 -0.012058267 0.000035262 -0.000771875 0.004005207 -0.003929357 0.003664785 0.011886622 -0.003475919 -0.006204854 0.012562348 0.009348710 -0.002578357 -0.005926678 -0.004937902 -0.002865220 0.004666198 -0.003843690 -0.005536636 0.001329783 0.017071898 -0.008039363 0.005308340 0.014717694 -0.005088453 -0.009474580 -0.003578520 -0.002781524 -0.001365384 0.010196931 -0.001270634 0.000834430 0.002359196 0.003238244 -0.017035271 0.015151238 -0.008590648 0.002229185 0.003257983 -0.002726017 -0.007680762 0.004199996 -0.000686152 -0.004379854 -0.002031480 0.002940456 0.001242996 -0.010507626 0.007352981 -0.005425655 -0.006000426 0.000537647 -0.003942731 -0.015472376 0.011288318 0.020181882 -0.003286885 -0.000498254 0.005203579 -0.002090817 -0.000046170 0.021642553 -0.007035584 0.000376152 -0.022747312 -0.015797837 0.009239545 0.000350128 0.005648068 -0.002540774 -0.000351454 -0.002745240 0.004195494 -0.002071756 -0.002217855 0.002877047 0.000864668 -0.000298685 -0.001491270 0.002866329 -0.000320335 0.001436635 -0.002079472 -0.003194732 -0.000432928 0.000199970 -0.003805603 -0.000499351 -0.001643442 0.002181341 0.001503065 -0.000357455 0.001720012 -0.003086868 0.000424895 0.002517428 0.001010841 0.000147990 -0.005037673 0.000732154 0.003389213 -0.001175466 -0.003582854 -0.005311501 -0.001034865 0.001342486 0.004911389 -0.003816351 -0.002316046 -0.002522533 0.003078816 -0.001332221 0.001155882 -0.002457213 0.007253681 0.008220914 -0.003176880 0.000379168 0.002980439 -0.002454718 -0.002068511 -0.002397623 0.002676245 -0.001414577 0.003941265 0.000651550 0.002018271 0.004011284 0.001632105 -0.000043009 -0.009583916 -0.002547883 0.001902927 -0.003048315 -0.003277197 0.002203609 -0.013541722 0.000808875 0.005330538 0.006309430 0.006292606 -0.008309949 -0.001027854 0.002079908 -0.000738023 0.043547749 0.008182530 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -2040.76125375795 -2040.76128259162 -0.000028833678 -2040.76128248580 0.000000105825 -2040.76128265478 -0.000000168979 -2040.76128265768 -0.000000002901 -2040.76128266094 -0.000000003259 -2040.76128266106 -0.000000000126 -2040.76128266109 -0.000000000026 -2040.76128266 8 2.032733183961e+03 -1.014978221509e+04 3.398376629882e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 381956 IEndB= 381956 NGot= 939524096 MDV= 939278843 LenX= 939278843 LenY= 939158686 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 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V V V V V V V V V V V V -100.703708 -100.694799 -14.051568 -14.021222 -14.009496 -13.990763 -13.986973 -13.982579 -13.972355 -10.021634 -9.988956 -9.981364 -9.972545 -9.971379 -9.967406 -9.955759 -9.943381 -9.922559 -9.920797 -9.919619 -9.919339 -9.918837 -9.916492 -9.905101 -9.904105 -9.902399 -9.899877 -9.881801 -9.182731 -9.173820 -7.008558 -6.999664 -6.994692 -6.994427 -6.985890 -6.985396 -0.928590 -0.905265 -0.868002 -0.847269 -0.840306 -0.813076 -0.803992 -0.790510 -0.783491 -0.742401 -0.727544 -0.708453 -0.682758 -0.676233 -0.667493 -0.660506 -0.653721 -0.626289 -0.610803 -0.581113 -0.570891 -0.558422 -0.551600 -0.526141 -0.522674 -0.508715 -0.506960 -0.499621 -0.481727 -0.466087 -0.462119 -0.446257 -0.445370 -0.438573 -0.433383 -0.421154 -0.413978 -0.412675 -0.404393 -0.403015 -0.395687 -0.391199 -0.385608 -0.385075 -0.375804 -0.370333 -0.363607 -0.358398 -0.351643 -0.349318 -0.346710 -0.342111 -0.335912 -0.328150 -0.318106 -0.312533 -0.309955 -0.306548 -0.304214 -0.298233 -0.294839 -0.288106 -0.284605 -0.271445 -0.261588 -0.259569 -0.249767 -0.248526 -0.217079 -0.208123 -0.205030 -0.198678 -0.195667 -0.188153 -0.163330 -0.062369 -0.047779 -0.046034 -0.031404 -0.029228 0.008699 0.032670 0.033772 0.049313 0.073107 0.073576 0.080071 0.090313 0.091881 0.093800 0.096419 0.098236 0.103080 0.105690 0.108944 0.113435 0.117961 0.121830 0.127264 0.135791 0.140704 0.145121 0.148859 0.150217 0.158252 0.160225 0.164661 0.167228 0.169685 0.171249 0.174682 0.183888 0.186566 0.188754 0.189420 0.195081 0.204158 0.206822 0.210629 0.216390 0.225381 0.228937 0.236828 0.238540 0.240811 0.243848 0.250083 0.253894 0.255406 0.264621 0.266819 0.272175 0.274058 0.277417 0.284207 0.288534 0.292435 0.294659 0.298101 0.303617 0.307731 0.309532 0.317425 0.324461 0.327099 0.328790 0.336771 0.337742 0.342977 0.350787 0.355098 0.356279 0.361314 0.367331 0.368221 0.375444 0.378561 0.383629 0.389188 0.397866 0.398996 0.401272 0.404082 0.405533 0.411815 0.414205 0.415631 0.416934 0.417865 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1.218919 1.379551 1.309396 1.781582 1.142139 1.153961 1.657033 1.069348 1.220625 1.121429 1.379210 1.192800 1.569891 1.224290 1.252900 1.217936 1.760706 1.173648 1.360405 1.431153 1.770507 1.311637 1.397348 1.198983 1.274230 1.425287 2.404841 1.408258 2.419406 1.977359 2.025387 1.743549 1.999436 1.601300 1.912921 1.735101 1.600548 1.753192 1.691338 1.734544 1.603278 2.726251 1.737459 2.445200 1.550941 2.069196 1.150646 1.151504 1.219246 1.433051 1.060943 1.488822 1.621670 1.225706 1.853097 1.295647 1.558470 1.213691 1.538083 1.227634 1.331129 1.330233 1.357976 1.428678 1.605076 1.611260 1.426446 1.549545 1.477214 1.232303 1.113817 1.121915 1.356727 1.247726 1.417495 1.140341 1.483326 1.477339 1.503262 1.656309 1.634670 1.524012 1.725495 1.320421 1.430859 1.446063 1.490975 1.302938 1.565657 1.414365 1.499224 1.340914 1.440950 1.413618 1.455193 1.275551 1.701009 1.248294 1.517421 1.357506 1.596746 1.508058 1.470861 1.505252 1.765154 1.761584 1.480472 1.860214 1.476174 1.859432 1.484624 2.112180 1.974494 1.675220 1.780065 1.870246 1.657762 2.178093 2.284344 2.017524 2.055303 2.319316 2.151047 1.712065 2.188732 2.246417 1.707282 1.804455 2.558729 1.661394 2.073915 2.344300 2.264400 2.446684 1.917098 1.826691 2.346341 2.147054 2.059993 2.509576 2.149963 2.158711 2.718397 2.128936 2.538149 2.010108 2.418061 2.178273 1.909107 2.739220 2.077228 3.120377 2.132009 2.571899 2.038630 2.128056 3.259860 2.100199 2.383809 2.224319 2.838219 2.502286 2.456890 2.315809 2.763579 2.943695 2.748126 2.718435 2.707290 2.176634 2.798443 2.770013 2.352576 2.447275 2.557341 2.509456 2.790896 2.791161 2.671694 2.681711 2.661804 2.753577 2.732973 2.778024 2.756756 2.907494 2.788383 2.749913 2.921463 2.952784 2.841012 2.849620 2.797610 2.899833 2.941487 2.963832 2.940052 3.017297 2.818286 2.839912 2.838386 2.907227 2.753807 2.550404 2.806675 2.740589 2.677627 2.698334 2.716179 2.754561 2.745333 2.827152 3.158623 2.724704 2.854639 3.019663 2.827466 2.791814 2.656440 2.729171 2.727294 2.754572 2.927162 2.844640 3.009981 3.073660 3.379528 3.134983 2.876385 3.740303 3.413249 3.911304 3.956371 3.878239 2.957611 3.970643 3.976687 16.519561 16.518346 16.539250 16.560917 16.575021 16.514946 34.832445 34.894046 57.408481 57.405882 57.397468 57.405062 57.404005 57.403811 57.407257 57.406130 57.406722 57.409721 57.398725 57.390146 57.386224 57.395288 57.389135 57.373631 57.399091 57.391149 57.384957 80.072381 80.073086 80.069321 80.071968 80.071791 80.070997 80.071976 561.869497 561.988351 2.032733183961D+03 PT22722.600S 2018-04-10T15:43:25.000+02:00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 N 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|53 H 1S|2S 0.74381 1.22405 0.97429 1.01003 1.08651 0.92688 1.78437 1.80203 1.80263 0.22821 0.22710 0.22751 0.69627 0.91742 0.92004 0.55488 0.93071 0.96662 0.74381 1.22405 0.97435 1.00986 1.08785 0.92384 1.79387 1.79519 1.79995 0.22753 0.22756 0.22768 0.81606 0.83153 0.88648 0.75293 0.78131 0.90913 1.15956 0.83069 0.84631 0.75280 0.88765 1.19071 0.88998 0.06656 0.40503 0.03873 1.15910 0.83116 0.81764 0.72619 0.95484 1.05539 1.11061 0.08752 0.28088 0.34726 1.15974 0.83031 0.88525 0.74228 0.91620 1.04739 0.96718 -0.07110 0.30168 0.27295 1.15968 0.83039 0.87568 0.75036 1.02393 0.96262 0.96323 0.15450 0.16736 0.28799 1.15950 0.83059 0.86389 0.69834 0.90444 1.09983 0.99821 -0.08692 0.34853 0.28691 1.15911 0.83119 0.81763 0.76456 0.96491 0.99581 1.15586 0.15835 0.20072 0.44385 1.15917 0.83120 0.82821 0.75806 1.04692 1.00775 1.07045 0.28803 0.28513 0.36335 1.17434 0.81404 0.72441 0.57689 0.87575 0.85411 0.88827 0.08970 0.01340 0.11396 1.17429 0.81418 0.72506 0.63308 0.84545 0.90211 0.92143 0.08280 0.17299 0.24972 1.17436 0.81414 0.73190 0.65413 0.81676 0.89398 0.91556 0.11128 0.15815 0.20420 1.17435 0.81418 0.73355 0.62765 0.88756 0.86755 0.87222 0.13131 0.13810 0.15173 1.17435 0.81417 0.73185 0.65269 0.76643 0.91953 0.93580 0.06574 0.16385 0.18939 1.17438 0.81422 0.73617 0.60599 0.90915 0.91334 0.79401 0.11211 0.17900 0.06870 1.17423 0.81431 0.72765 0.67262 0.88005 0.92403 0.91709 0.14312 0.23176 0.20923 1.17443 0.81415 0.77964 0.23392 0.86612 0.86355 0.81661 -0.05451 0.14608 0.14518 1.17420 0.81415 0.74127 0.50522 0.93708 0.87764 0.86828 0.19266 0.14112 0.18413 1.17445 0.81398 0.77347 0.32690 0.87764 0.86161 0.81002 -0.00605 -0.00641 0.10193 1.17443 0.81429 0.78071 0.33373 0.87397 0.83766 0.81677 0.01513 0.26290 0.23208 1.17417 0.81427 0.72632 0.70990 0.94171 0.89523 0.91286 0.24526 0.17459 0.19772 1.17446 0.81444 0.77884 0.23009 0.86844 0.82024 0.81727 0.03397 0.09214 0.15669 1.17440 0.81408 0.76973 0.29307 0.94427 0.81866 0.80824 -0.21453 -0.04603 0.12651 1.17429 0.81398 0.74839 0.54532 0.97437 0.87107 0.80457 0.22910 -0.06583 0.16388 1.17425 0.81408 0.74198 0.53775 0.91306 0.90092 0.84618 0.13780 0.17037 0.25040 1.17438 0.81397 0.75612 0.58720 0.80218 0.93661 0.85965 -0.07220 -0.00007 0.20560 1.17438 0.81390 0.75243 0.63359 0.87872 0.88612 0.83140 -0.05801 -0.01685 0.20917 1.17429 0.81406 0.74623 0.51043 0.89261 0.92327 0.83449 -0.00062 0.17951 0.20755 0.51492 0.24614 0.51737 0.25682 0.51578 0.24838 0.51395 0.25403 0.51552 0.25771 0.51544 0.25887 0.51609 0.27334 0.51244 0.26992 0.51299 0.25536 0.51817 0.30426 0.51427 0.27400 0.48969 0.18498 0.51672 0.27416 0.50969 0.25285 0.51417 0.27423 0.51946 0.23539 0.50912 0.25533 0.50855 0.25072 0.50941 0.25592 0.49612 0.20029 0.48957 0.15048 0.51538 0.23572 0.50285 0.20684 0.46893 0.16200 0.51005 0.21269 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 Cl Cl N 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 H H H H H H H -0.023357 -0.012981 -0.068019 -0.370595 -0.051870 -0.175741 -0.103335 -0.491983 -0.638275 -0.124881 -0.521115 -0.474451 -0.398205 -0.413779 -0.307075 -0.694102 0.214833 -0.435750 0.272464 -0.141661 -0.792033 0.213422 0.511604 -0.259138 -0.486783 -0.063433 -0.104851 -0.281816 0.238943 0.225810 0.235838 0.232026 0.226766 0.225690 0.210569 0.217634 0.231648 0.177569 0.211724 0.325329 0.209122 0.237453 0.211595 0.245155 0.235551 0.240725 0.234671 0.303589 0.359950 0.248903 0.290314 0.369064 0.277265 0.00000 -13.99076 -13.98697 -13.98258 -13.97236 -10.02163 -9.98896 -9.98136 -9.97254 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H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S|49 H 1S|2S|50 H 1S|2S|51 H 1S|2S|52 H 1S|2S|53 H 1S|2S 0.74383 1.22402 0.97460 1.01036 1.08797 0.93033 1.78281 1.80206 1.80266 0.22888 0.22750 0.22770 0.66923 0.91306 0.91807 0.58861 0.95614 0.97789 0.74383 1.22402 0.97464 1.01024 1.08869 0.92916 1.79529 1.79535 1.79687 0.22787 0.22804 0.22818 0.82847 0.82755 0.84406 0.82300 0.82622 0.86892 1.15947 0.83081 0.83921 0.73542 0.89718 1.20153 0.89410 0.05704 0.40546 0.02475 1.15909 0.83116 0.81823 0.72167 0.96297 1.04003 1.12311 0.07889 0.26245 0.36526 1.15969 0.83036 0.88288 0.72844 0.91808 1.07071 0.95893 -0.08983 0.30555 0.27430 1.15961 0.83050 0.86294 0.77563 1.02902 0.96687 0.97570 0.20218 0.13813 0.32008 1.15952 0.83055 0.86617 0.70213 0.90197 1.09417 1.00585 -0.07602 0.34382 0.29964 1.15906 0.83122 0.81752 0.74641 0.97777 1.03003 1.12821 0.15936 0.23965 0.38371 1.15913 0.83122 0.82333 0.75662 1.03940 1.00816 1.09181 0.28187 0.26977 0.41259 1.17437 0.81405 0.72357 0.58250 0.86993 0.84729 0.88671 0.09014 0.02493 0.10461 1.17432 0.81420 0.72462 0.63538 0.83866 0.89304 0.91978 0.08871 0.15191 0.26522 1.17437 0.81414 0.73160 0.65953 0.81421 0.89113 0.91573 0.10258 0.16512 0.22276 1.17436 0.81417 0.73378 0.63595 0.89856 0.86911 0.85629 0.15990 0.13335 0.14288 1.17433 0.81419 0.73172 0.64757 0.77357 0.92023 0.93851 0.06470 0.15786 0.19213 1.17437 0.81425 0.73559 0.60472 0.91174 0.90101 0.80520 0.10542 0.17493 0.07224 1.17426 0.81433 0.72649 0.68279 0.87790 0.92011 0.90657 0.14887 0.22562 0.20305 1.17442 0.81414 0.77937 0.24184 0.86923 0.87405 0.80652 -0.05507 0.14596 0.15209 1.17424 0.81415 0.74178 0.52255 0.92921 0.87656 0.85830 0.18435 0.14681 0.21206 1.17448 0.81397 0.77290 0.33669 0.87109 0.86992 0.79443 -0.01800 -0.03435 0.11870 1.17442 0.81426 0.78160 0.31228 0.88307 0.84094 0.81231 0.00613 0.25071 0.21259 1.17419 0.81428 0.72575 0.71664 0.93256 0.88568 0.91632 0.23106 0.17309 0.20981 1.17442 0.81439 0.78089 0.18514 0.86892 0.83750 0.82243 0.04721 0.08812 0.13876 1.17441 0.81411 0.76827 0.30190 0.92635 0.81661 0.82234 -0.17805 -0.02062 0.08572 1.17431 0.81399 0.75071 0.55777 0.97876 0.85360 0.80809 0.22292 -0.02612 0.12750 1.17428 0.81411 0.74228 0.54647 0.90174 0.88875 0.85761 0.12258 0.18154 0.24073 1.17450 0.81398 0.75194 0.62585 0.75458 0.91104 0.86722 -0.04688 0.01772 0.15205 1.17451 0.81390 0.74833 0.67812 0.86703 0.85321 0.80909 -0.04815 0.01575 0.15819 1.17432 0.81410 0.74810 0.52626 0.88441 0.90819 0.84400 0.02328 0.18325 0.18701 0.51715 0.24988 0.51527 0.26718 0.51407 0.25723 0.51447 0.25641 0.51662 0.25298 0.51643 0.26408 0.51683 0.26323 0.51436 0.26499 0.51414 0.25320 0.51502 0.31121 0.51670 0.26906 0.48918 0.18433 0.51212 0.27908 0.50873 0.25891 0.50961 0.28517 0.51450 0.24345 0.50607 0.25284 0.50608 0.25301 0.51113 0.26282 0.50003 0.20203 0.49158 0.13047 0.51159 0.24221 0.49523 0.21725 0.44178 0.13958 0.50720 0.21202 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 Cl Cl N 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 H H H H H H H -0.065722 -0.060415 -0.044961 -0.362870 -0.039102 -0.260662 -0.127792 -0.472958 -0.673892 -0.118105 -0.505852 -0.491164 -0.418352 -0.414819 -0.299471 -0.679993 0.197435 -0.459983 0.300177 -0.088325 -0.779380 0.242228 0.488953 -0.261521 -0.470077 -0.022016 -0.069971 -0.292906 0.232968 0.217552 0.228701 0.229120 0.230401 0.219488 0.219947 0.220649 0.232658 0.173773 0.214239 0.326493 0.208803 0.232362 0.205223 0.242053 0.241090 0.240911 0.226058 0.297939 0.377952 0.246203 0.287521 0.418636 0.280775 0.00000 1.45781789e+00 -2.30457180e+00 8.39677022e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 3.7054 -5.8576 2.1342 7.2524 -165.8509 -178.3353 -173.8949 9.3969 -17.0009 -10.1667 6.8428 -5.6416 -1.2012 9.3969 -17.0009 -10.1667 227.9899 -246.0866 -7.7428 -4.0107 -223.4406 31.3382 32.5241 -74.9923 24.8258 26.8858 -25324.9564 -4775.6114 -1681.8871 1145.3757 -80.3801 734.6620 666.7156 252.1330 740.6709 -5112.9056 -4223.4488 -1025.9750 49.7111 99.1565 385.0913 0 -2040.7612827 7.099E-9 1.362E-5 5.0874843,-4.1944039,-0.8930804,6.9863296,-12.6397591,-7.5587297 C01 [X(C19H25Cl2N7)] 1.4578179 -2.3045718 0.839677 @ 0.000008787 0.000002527 -0.000004265 -0.000005817 -0.000007345 0.000006986 0.000006978 0.000022125 -0.000011155 0.000031553 0.000012208 0.000014875 0.000009681 -0.000018524 0.000005151 -0.000000782 -0.000013618 -0.000026734 0.000028327 0.000016386 0.000011354 0.000030812 0.000009077 0.000002649 -0.000026787 -0.000003831 0.000010807 -0.000019415 -0.000015338 0.000007158 0.000021305 -0.000013598 -0.000010221 -0.000022333 0.000010668 0.000000654 0.000012170 -0.000000944 -0.000015973 -0.000017551 0.000007192 -0.000004317 0.000001361 -0.000021132 0.000033892 -0.000000386 -0.000001179 -0.000004851 -0.000025149 -0.000001832 -0.000016000 0.000005189 -0.000013321 -0.000007705 -0.000002204 0.000038067 0.000053441 -0.000020724 0.000022148 -0.000008853 0.000059916 -0.000010243 0.000008279 -0.000045343 -0.000012713 -0.000032409 -0.000014723 0.000004150 -0.000004362 0.000005894 0.000003355 0.000003112 0.000001599 0.000010015 -0.000007481 -0.000003216 -0.000002399 0.000001775 -0.000012331 0.000019845 -0.000010407 0.000017340 -0.000009739 0.000001362 0.000005446 0.000003123 -0.000001116 -0.000002423 0.000001197 0.000001670 -0.000006143 0.000000218 0.000005083 0.000002081 -0.000002699 -0.000000820 0.000004355 -0.000007990 0.000003633 0.000000872 -0.000002196 0.000011860 0.000003523 -0.000004259 0.000009548 0.000002137 -0.000002943 0.000002725 0.000001199 -0.000000320 -0.000001873 0.000000145 0.000009136 -0.000003340 0.000002025 -0.000000869 0.000003691 -0.000007667 -0.000003459 -0.000005531 -0.000000916 0.000000127 0.000002511 0.000000874 -0.000003450 0.000001320 -0.000001537 -0.000005651 0.000001871 -0.000004391 -0.000005012 -0.000002372 -0.000019510 -0.000005753 -0.000006927 -0.000015029 0.000000183 -0.000010532 -0.000018233 -0.000003463 -0.000004372 -0.000003694 0.000000517 0.000005061 0.000001395 -0.000002914 -0.000002159 0.000000888 -0.000000857 -0.000002135 -0.000002807 0.000006026 0.000001520 0.000033563 -0.000005125 -0.000004760 -0.000000303 0.000004429 -0.000001314 397.1561999999997 AuxInfo=1/0/N:16,21,15,11,13,18,28,24,25,14,12,19,10,27,26,23,17,22,20,2,1,9,4,6,8,5,7,3/E:(8,9)(14,15)(20,21)/CRV:6.3,7.3,8.3,9.3,12.3,14.3,15.3,16.3,17.3,18.3,19.3,24.2,26.2,27.2/rA:53ClClNNN2N2N2NNCCCCCCCC3C3C3C3CC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;s10;s3s10;s3s11;s4s10;s3;s15;s4s5;s17;s6s18;s5s6s7;s19;s7s8s9;s8;s23;s23;s1s25;s2s24;s26s27;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s4;s16;s16;s16;s18;s21;s21;s21;s8;s24;s25;s9;s9;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2064 CBGUSER 000291951 EM64L-G09RevD.01 10-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 153 C1[X(C19H25Cl2N7)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 397.1561999999997 0 1 AuxInfo=1/0/N:16,21,15,11,13,18,28,24,25,14,12,19,10,27,26,23,17,22,20,2,1,9,4,6,8,5,7,3/E:(8,9)(14,15)(20,21)/CRV:6.3,7.3,8.3,9.3,12.3,14.3,15.3,16.3,17.3,18.3,19.3,24.2,26.2,27.2/rA:53ClClNNN2N2N2NNCCCCCCCC3C3C3C3CC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;s10;s3s10;s3s11;s4s10;s3;s15;s4s5;s17;s6s18;s5s6s7;s19;s7s8s9;s8;s23;s23;s1s25;s2s24;s26s27;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s4;s16;s16;s16;s18;s21;s21;s21;s8;s24;s25;s9;s9;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-28086.inp" -scrdir="/scratch/" chk=000291951-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000291951 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 35 35 14 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 1 1 1 1 1 1 1 34.9688527 34.9688527 14.0030740 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 2 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 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000374 0.000070 0.099825 0.023761 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -9.468187e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2677.9111317788 346 796 346 111 111 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 53 53 53 1.00e+00 60 F C19H25Cl2N7 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 397.1561999999997 AuxInfo=1/0/N:16,21,15,11,13,18,28,24,25,14,12,19,10,27,26,23,17,22,20,2,1,9,4,6,8,5,7,3/E:(8,9)(14,15)(20,21)/CRV:6.3,7.3,8.3,9.3,12.3,14.3,15.3,16.3,17.3,18.3,19.3,24.2,26.2,27.2/rA:53ClClNNN2N2N2NNCCCCCCCC3C3C3C3CC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;s10;s3s10;s3s11;s4s10;s3;s15;s4s5;s17;s6s18;s5s6s7;s19;s7s8s9;s8;s23;s23;s1s25;s2s24;s26s27;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s4;s16;s16;s16;s18;s21;s21;s21;s8;s24;s25;s9;s9;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2209053 0.0510933 0.0434738 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= 25651 NPrTT= 127921 LenC2= 18291 LenP2D= 53878. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 346 RedAO= T EigKep= 5.82D-04 NBF= 346 NBsUse= 346 1.00D-06 EigRej= -1.00D+00 NBFU= 346 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= 310 310 310 310 310 MxSgAt= 53 MxSgA2= 53. 1 Closed 1 0 1 -2040.23966023051 -2040.34194446341 -0.102284232896 -2040.69615820155 -0.354213738143 -2040.67465636936 0.021501832189 -2040.75516611993 -0.080509750565 -2040.76077538194 -0.005609262014 -2040.76104612618 -0.000270744240 -2040.76114131659 -0.000095190411 -2040.76115202724 -0.000010710652 -2040.76127340050 -0.000121373258 -2040.76128135838 -0.000007957882 -2040.76127823178 0.000003126601 -2040.76128196434 -0.000003732561 -2040.76128206688 -0.000000102536 -2040.76128206921 -0.000000002328 -2040.76128206945 -0.000000000242 -2040.76128206948 -0.000000000028 -2040.76128207 17 2.032733220618e+03 -1.014978234692e+04 3.398376712452e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 382528 IEndB= 382528 NGot= 402653184 MDV= 402407359 LenX= 402407359 LenY= 402287202 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= 53. Will process 54 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=111 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= 402652304 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= 580000000 NMat= 162 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= 162 NMatS0= 162 NMatT0= 0 NMatD0= 162 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 162 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 159 vectors produced by pass 0 Test12= 2.61D-14 1.00D-09 XBig12= 8.05D+02 1.71D+01. AX will form 159 AO Fock derivatives at one time. 159 vectors produced by pass 1 Test12= 2.61D-14 1.00D-09 XBig12= 1.79D+02 2.39D+00. 159 vectors produced by pass 2 Test12= 2.61D-14 1.00D-09 XBig12= 9.30D-01 1.54D-01. 159 vectors produced by pass 3 Test12= 2.61D-14 1.00D-09 XBig12= 1.04D-03 3.28D-03. 107 vectors produced by pass 4 Test12= 2.61D-14 1.00D-09 XBig12= 2.70D-07 4.21D-05. 17 vectors produced by pass 5 Test12= 2.61D-14 1.00D-09 XBig12= 2.28D-11 3.79D-07. 2 vectors produced by pass 6 Test12= 2.61D-14 1.00D-09 XBig12= 3.92D-15 3.82D-09. InvSVY: IOpt=1 It= 1 EMax= 5.33D-14 Solved reduced A of dimension 762 with 162 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 310.38 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 451.792 -5.257 315.768 25.243 20.397 163.575 704.716 21.658 596.420 64.189 58.812 259.724 (Enter /mnt/data/applications/G09/g09/l716.exe) PT9346.200S 2018-04-10T16:22:35.000+02:00 -100.70371 -100.69478 -14.05156 -14.02122 -14.00951 -13.99077 -13.98699 -13.98259 -13.97236 -10.02164 -9.98896 -9.98136 -9.97254 -9.97137 -9.96740 -9.95575 -9.94338 -9.92255 -9.92081 -9.91962 -9.91934 -9.91885 -9.91649 -9.90509 -9.90410 -9.90239 -9.89987 -9.88180 -9.18273 -9.17380 -7.00856 -6.99964 -6.99470 -6.99443 -6.98587 -6.98538 -0.92859 -0.90527 -0.86800 -0.84728 -0.84031 -0.81307 -0.80399 -0.79051 -0.78349 -0.74240 -0.72755 -0.70845 -0.68276 -0.67623 -0.66749 -0.66051 -0.65372 -0.62629 -0.61080 -0.58111 -0.57089 -0.55842 -0.55160 -0.52614 -0.52268 -0.50872 -0.50696 -0.49962 -0.48173 -0.46609 -0.46212 -0.44626 -0.44536 -0.43857 -0.43338 -0.42116 -0.41398 -0.41268 -0.40440 -0.40302 -0.39569 -0.39120 -0.38561 -0.38507 -0.37580 -0.37033 -0.36360 -0.35840 -0.35164 -0.34932 -0.34671 -0.34211 -0.33592 -0.32815 -0.31811 -0.31254 -0.30995 -0.30654 -0.30422 -0.29823 -0.29484 -0.28811 -0.28461 -0.27144 -0.26159 -0.25957 -0.24977 -0.24852 -0.21708 -0.20813 -0.20503 -0.19869 -0.19567 -0.18815 -0.16334 -0.06237 -0.04777 -0.04603 -0.03140 -0.02923 0.00870 0.03267 0.03378 0.04931 0.07310 0.07358 0.08007 0.09031 0.09187 0.09380 0.09642 0.09823 0.10308 0.10569 0.10894 0.11344 0.11796 0.12182 0.12726 0.13579 0.14072 0.14511 0.14886 0.15023 0.15824 0.16022 0.16467 0.16725 0.16970 0.17125 0.17469 0.18389 0.18656 0.18875 0.18941 0.19508 0.20416 0.20682 0.21062 0.21639 0.22537 0.22890 0.23683 0.23853 0.24086 0.24383 0.25008 0.25390 0.25546 0.26461 0.26681 0.27220 0.27405 0.27741 0.28421 0.28856 0.29243 0.29464 0.29810 0.30362 0.30771 0.30952 0.31742 0.32447 0.32711 0.32877 0.33678 0.33772 0.34296 0.35079 0.35509 0.35628 0.36130 0.36736 0.36823 0.37545 0.37856 0.38363 0.38920 0.39788 0.39900 0.40125 0.40407 0.40553 0.41181 0.41419 0.41562 0.41696 0.41787 0.42806 0.43553 0.44101 0.44591 0.45003 0.46674 0.46839 0.47190 0.47771 0.48948 0.49486 0.50193 0.50394 0.51166 0.51721 0.51969 0.52543 0.53020 0.54193 0.57077 0.57789 0.58223 0.58791 0.60091 0.60655 0.61474 0.61850 0.62409 0.64351 0.64818 0.65594 0.66252 0.67204 0.68478 0.70051 0.70753 0.71243 0.72514 0.73794 0.74233 0.75286 0.78194 0.79211 0.79409 0.80483 0.81544 0.82612 0.83043 0.84361 0.85045 0.85732 0.86364 0.87949 0.89581 0.90468 0.91655 0.92280 0.93707 0.94525 0.95486 0.96031 0.97133 0.97692 0.98175 0.99481 1.00952 1.01444 1.01703 1.03301 1.04231 1.06093 1.06172 1.07388 1.07963 1.08562 1.09417 1.10086 1.10645 1.12196 1.12468 1.13918 1.14467 1.18250 1.19108 1.19924 1.20521 1.21941 1.22412 1.23212 1.26205 1.27028 1.29059 1.31871 1.32541 1.34185 1.37010 1.37520 1.41317 1.42452 1.45279 1.48787 1.51618 1.52552 1.56340 1.59966 5.87183 5.88582 5.90213 5.90952 5.92147 5.92597 8.77209 8.86474 22.26052 22.36750 22.44496 22.46786 22.47932 22.51698 22.52985 22.53475 22.55389 22.57564 22.61925 22.62790 22.63935 22.65147 22.65890 22.68282 22.68659 22.72816 22.77445 31.46067 31.50706 31.51572 31.54095 31.54167 31.56909 31.59045 217.66602 217.77591 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 Cl Cl N 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 H H H H H H H -0.065769 -0.060390 -0.044997 -0.362807 -0.038954 -0.260640 -0.127865 -0.472995 -0.673910 -0.117961 -0.505690 -0.491218 -0.418595 -0.415062 -0.299534 -0.679897 0.197386 -0.459956 0.300102 -0.088418 -0.779338 0.242293 0.489066 -0.261597 -0.470170 -0.021943 -0.070046 -0.292906 0.232956 0.217524 0.228670 0.229154 0.230423 0.219538 0.220001 0.220697 0.232704 0.173793 0.214243 0.326491 0.208789 0.232350 0.205209 0.242048 0.241079 0.240890 0.226031 0.297938 0.378055 0.246244 0.287538 0.418676 0.280767 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 Cl Cl N 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 -0.065769 -0.060390 -0.044997 -0.036316 -0.038954 -0.260640 -0.127865 -0.175057 0.032304 0.114996 -0.059496 -0.031641 0.020945 0.038340 0.088503 -0.033549 0.197386 -0.217908 0.300102 -0.088418 -0.071338 0.242293 0.489066 0.116458 -0.223925 -0.021943 -0.070046 -0.012139 0.00000 -1.60793462e+00 2.35501812e+00 -1.02380062e-01 4.51791820e+02 -5.25744049e+00 3.15768434e+02 2.52434765e+01 2.03974162e+01 1.63575174e+02 -6.4450 -2.2683 0.0013 0.0019 0.0022 2.6659 6.6342 12.2430 18.1362 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 5.3417 12.1411 18.1197 29.4837 32.4406 43.4897 65.5734 72.1080 74.7697 77.4980 97.2829 124.6607 139.4943 140.0536 148.4662 153.6393 187.2546 190.7085 195.2563 204.6679 221.8902 224.8486 234.7071 241.4222 281.7234 282.3497 328.8600 341.6242 345.4482 360.8411 382.9824 386.3449 396.5148 411.1194 418.8335 425.5024 512.9555 526.1531 531.2980 534.3239 550.2745 557.7505 585.7399 591.6105 595.0916 641.6567 650.6312 669.0153 673.1829 675.8679 696.7899 741.7675 756.6214 770.7815 771.5097 796.5155 808.8419 823.2615 836.9313 846.5412 852.4687 868.2883 909.6254 912.1248 917.5981 944.2249 949.1173 956.8874 973.7520 974.2673 974.4830 989.9808 1017.1402 1021.3262 1048.1270 1051.9567 1065.8803 1068.4968 1085.8291 1089.2373 1093.7765 1102.9830 1106.0069 1118.0265 1134.4180 1175.8759 1177.3992 1194.0631 1202.9388 1227.3465 1239.1088 1258.8264 1266.1123 1273.5176 1280.9195 1287.4319 1293.8567 1299.1146 1321.0485 1322.2717 1330.7251 1337.9005 1353.4533 1359.8702 1380.3187 1388.7241 1392.1582 1397.1889 1412.7501 1424.0178 1451.1821 1457.5429 1460.4408 1461.3957 1467.1809 1469.3640 1471.6069 1480.5495 1486.1875 1487.2715 1489.7882 1511.6571 1520.3937 1535.1821 1577.6041 1590.5322 1607.1119 1652.0653 2852.0761 2930.0001 2934.3203 2970.5339 2982.3437 2982.7927 2987.7224 2987.9056 2991.1880 2999.6196 3026.0685 3063.2168 3065.7213 3072.5352 3074.5380 3082.9412 3094.7805 3101.1523 3144.2705 3158.2152 3175.3850 3193.3272 3537.5156 3544.8887 3590.4722 4.7541 5.5311 7.3092 5.8207 5.0545 4.1005 3.9746 2.3680 1.2783 2.3972 5.1840 2.8388 4.3497 3.5969 7.3055 5.9491 3.3639 5.1205 3.6986 4.8645 3.7014 1.3124 4.8089 3.2178 5.5976 2.4544 4.7997 3.7252 1.5089 2.3721 4.8078 5.3240 2.7726 7.8585 2.8145 2.7348 4.5451 1.1765 5.4913 4.3505 2.1002 6.0322 1.9752 3.2246 2.7360 4.3161 5.6205 3.6607 4.0163 3.1786 4.4188 9.0656 2.8993 8.2050 4.3603 1.1977 2.8731 1.7371 1.4059 1.6133 1.8706 5.5978 1.9321 3.7639 2.3748 3.6892 2.4003 1.2999 1.9657 4.1767 1.1140 3.9883 1.8863 2.5154 1.5934 2.4966 2.7024 2.7475 1.7084 1.9246 2.1695 1.7645 1.6111 1.7697 2.5984 1.8446 1.4796 1.9216 1.3245 1.1878 1.3178 2.9765 1.3938 1.3396 3.8886 1.1837 1.7182 1.3099 1.5595 1.2463 1.8431 2.1354 1.5444 1.3750 4.8792 1.2315 1.5388 2.1607 3.4282 3.7528 2.9144 1.0464 1.0599 1.3477 1.0825 1.0825 1.0642 1.0807 1.6354 1.1017 1.1370 2.6669 3.2621 3.9162 4.1046 3.4974 6.5641 2.8869 1.0706 1.0739 1.0587 1.0889 1.0649 1.0485 1.0403 1.0660 1.0623 1.0857 1.0885 1.1005 1.0981 1.0975 1.0988 1.0999 1.1002 1.0998 1.0926 1.0946 1.0927 1.0939 1.0764 1.0757 1.0838 0.0001 0.0005 0.0014 0.0030 0.0031 0.0046 0.0101 0.0073 0.0042 0.0085 0.0289 0.0260 0.0499 0.0416 0.0949 0.0827 0.0695 0.1097 0.0831 0.1201 0.1074 0.0391 0.1561 0.1105 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0.1161 0.0777 1.6126 3.2003 1.2348 0.0056 0.8406 0.0273 1.2539 0.2464 11.6137 1.8210 0.2553 16.5061 35.9992 8.4743 4.0812 0.0805 4.6231 12.1796 1.7366 2.2738 6.2762 76.6006 4.6810 5.4858 65.0064 10.3628 131.5654 1.5429 1.0418 4.3580 12.7961 7.3647 29.6067 2.9745 1.4866 39.9966 6.5036 30.4864 0.0871 6.4242 12.9599 24.4595 19.7535 47.6476 5.9687 14.1171 5.9881 1.8435 1.7535 52.7466 21.9902 17.4727 7.5373 24.1188 97.3034 31.4781 7.3088 0.8043 16.6865 20.6147 28.2078 116.2683 4.6184 8.7730 21.6355 1.9801 6.1333 5.9209 2.6250 3.4250 1.6721 12.9020 17.1304 6.4142 27.5172 40.2860 5.1148 4.3935 18.8052 9.5491 9.3297 0.9397 20.2875 4.1291 61.4394 43.4081 33.9859 10.0250 456.4807 17.0805 72.0255 87.6643 797.7095 34.7087 173.0953 14.1803 4.1539 361.2903 2.5449 24.6930 13.3248 6.3070 654.7107 62.9015 111.3942 246.5345 387.3369 63.5968 1234.3346 324.8141 249.9551 418.1256 95.2829 764.6743 3.7191 3.0035 36.2025 34.8785 31.3056 41.0080 40.7274 74.4328 12.8523 20.0596 41.4406 13.2989 74.2936 29.7142 36.2539 18.8787 4.0842 96.7073 9.3564 2.1637 38.5977 20.0078 36.1152 17 17 7 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 1 1 1 1 1 1 1 0.01 0.03 0.04 0.05 0.01 -0.14 0.00 0.10 0.07 0.01 -0.06 -0.07 -0.01 -0.04 -0.02 -0.04 -0.05 0.03 -0.02 -0.03 0.03 -0.03 -0.02 0.08 -0.05 -0.03 0.11 0.01 -0.08 -0.01 0.01 -0.10 -0.03 0.00 0.01 0.05 -0.01 0.01 0.07 0.01 -0.07 -0.10 0.03 0.19 -0.02 0.05 0.27 0.04 -0.01 -0.05 -0.04 -0.02 -0.06 -0.04 -0.04 -0.06 0.01 -0.02 -0.04 0.01 -0.05 -0.06 0.02 -0.03 -0.03 0.07 -0.01 0.00 0.04 0.01 0.00 -0.02 -0.01 0.01 0.05 0.01 0.02 0.01 0.03 0.01 -0.06 0.03 0.02 -0.05 0.01 -0.14 0.03 0.02 -0.07 -0.14 0.01 -0.21 -0.01 0.02 0.04 0.02 -0.04 -0.02 0.13 -0.04 -0.03 0.17 0.00 0.07 0.06 0.00 -0.01 -0.14 0.02 -0.13 -0.14 0.03 0.15 -0.10 0.05 0.24 -0.04 0.02 -0.05 -0.08 0.04 0.22 0.06 0.05 0.32 0.13 0.07 0.35 -0.03 -0.02 -0.06 -0.06 -0.03 -0.04 0.05 -0.09 -0.08 0.04 -0.05 -0.07 -0.01 -0.04 -0.01 0.12 0.01 -0.01 -0.03 -0.03 0.01 0.10 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