Gaussian 09 GINC-KIMIK2029 CBGUSER 000211632 EM64L-G09RevD.01 19-Nov-2017 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 218.1885999999999 1 1 AuxInfo=1/0/N:18,11,17,5,16,15,14,13,12,10,8,9,6,7,4,2,3,1/E:(13,14)(16,17)/CRV:18.4/rA:54N4CCCCCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;s1;s2;s3;s6s7;s4;s9;s5;s10;s12;s13;s14;s15;s16;s17;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-26702.inp" -scrdir="/scratch/" chk=000211632.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 000211632 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 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 1 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 2 3 4 5 6 19 20 7 21 22 9 23 24 11 25 26 8 27 28 8 29 30 31 32 10 33 34 12 35 36 37 38 39 13 40 41 14 42 43 15 44 45 16 46 47 17 48 49 18 50 51 52 53 54 1.5375 1.5373 1.5332 1.5413 1.5306 1.1154 1.1155 1.5306 1.1144 1.1158 1.5318 1.1154 1.1177 1.5167 1.1173 1.1167 1.5297 1.1137 1.1098 1.5299 1.1094 1.114 1.1115 1.1095 1.5374 1.1096 1.1094 1.5351 1.1084 1.1083 1.1065 1.0995 1.0983 1.5351 1.1077 1.1077 1.5348 1.1076 1.1076 1.5348 1.1074 1.1074 1.5345 1.1073 1.1073 1.5354 1.1071 1.1071 1.5265 1.1078 1.1078 1.096 1.0966 1.096 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 A105 A106 A107 A108 2 2 2 3 3 4 1 1 1 6 6 19 1 1 1 7 7 21 1 1 1 9 9 23 1 1 1 11 11 25 2 2 2 8 8 27 3 3 3 8 8 29 6 6 6 7 7 31 4 4 4 10 10 33 9 9 9 12 12 35 5 5 5 37 37 38 10 10 10 13 13 40 12 12 12 14 14 42 13 13 13 15 15 44 14 14 14 16 16 46 15 15 15 17 17 48 16 16 16 18 18 50 17 17 17 52 52 53 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 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 17 17 17 18 18 18 18 18 18 3 4 5 4 5 5 6 19 20 19 20 20 7 21 22 21 22 22 9 23 24 23 24 24 11 25 26 25 26 26 8 27 28 27 28 28 8 29 30 29 30 30 7 31 32 31 32 32 10 33 34 33 34 34 12 35 36 35 36 36 37 38 39 38 39 39 13 40 41 40 41 41 14 42 43 42 43 43 15 44 45 44 45 45 16 46 47 46 47 47 17 48 49 48 49 49 18 50 51 50 51 51 52 53 54 53 54 54 109.0937 110.775 107.5762 109.4608 108.8707 111.0106 112.3634 108.6388 109.0107 109.5974 110.1173 106.954 112.57 109.0947 108.4378 110.2869 109.6835 106.5721 113.7973 108.6028 108.3016 109.9215 109.7481 106.175 113.7148 108.4036 108.4106 109.7631 109.9029 106.3705 111.6264 108.7548 111.0617 109.9342 110.5091 104.7134 111.7791 111.1874 108.6753 110.4101 109.8709 104.6606 110.968 109.9371 110.4857 109.9278 110.4748 104.8804 110.0637 111.1633 111.1667 109.1211 109.0493 106.1732 111.033 110.4089 110.4425 109.4558 109.4642 105.9024 109.9632 113.5448 113.7872 105.5103 105.5329 107.882 111.1566 110.3058 110.2957 109.5357 109.5258 105.8821 111.2806 110.1738 110.1816 109.6241 109.6294 105.8042 111.3294 110.1068 110.1121 109.664 109.6674 105.8122 111.3594 110.0412 110.0378 109.7304 109.7276 105.7938 111.4382 110.1008 110.1038 109.6579 109.6596 105.7211 111.6455 109.9524 109.9509 109.6476 109.646 105.8325 111.783 111.1526 111.7809 107.2378 107.398 107.2353 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 D154 D155 D156 D157 D158 D159 D160 D161 D162 3 3 3 4 4 4 5 5 5 2 2 2 4 4 4 5 5 5 2 2 2 3 3 3 5 5 5 2 2 2 3 3 3 4 4 4 1 1 1 19 19 19 20 20 20 1 1 1 21 21 21 22 22 22 1 1 1 23 23 23 24 24 24 1 1 1 25 25 25 26 26 26 2 2 2 27 27 27 28 28 28 3 3 3 29 29 29 30 30 30 4 4 4 33 33 33 34 34 34 9 9 9 35 35 35 36 36 36 10 10 10 40 40 40 41 41 41 12 12 12 42 42 42 43 43 43 13 13 13 44 44 44 45 45 45 14 14 14 46 46 46 47 47 47 15 15 15 48 48 48 49 49 49 16 16 16 50 50 50 51 51 51 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 6 19 20 6 19 20 6 19 20 7 21 22 7 21 22 7 21 22 9 23 24 9 23 24 9 23 24 11 25 26 11 25 26 11 25 26 8 27 28 8 27 28 8 27 28 8 29 30 8 29 30 8 29 30 10 33 34 10 33 34 10 33 34 37 38 39 37 38 39 37 38 39 7 31 32 7 31 32 7 31 32 6 31 32 6 31 32 6 31 32 12 35 36 12 35 36 12 35 36 13 40 41 13 40 41 13 40 41 14 42 43 14 42 43 14 42 43 15 44 45 15 44 45 15 44 45 16 46 47 16 46 47 16 46 47 17 48 49 17 48 49 17 48 49 18 50 51 18 50 51 18 50 51 52 53 54 52 53 54 52 53 54 -55.366 66.0691 -177.718 65.1911 -173.3739 -57.161 -173.3142 -51.8792 64.3337 55.0134 177.7806 -66.525 -66.3461 56.421 172.1155 172.1443 -65.0886 50.6059 61.4508 -175.7731 -60.8806 -178.2106 -55.4345 59.458 -58.0002 64.7758 179.6683 -179.5788 -57.2089 57.8667 62.3288 -175.3013 -60.2257 -58.2313 64.1386 179.2142 56.0668 177.5293 -67.7504 -64.8188 56.6438 171.364 177.7904 -60.7471 53.9732 -55.3273 68.5656 -176.7548 -177.4229 -53.53 61.1496 65.4999 -170.6072 -55.9276 -176.3843 -55.3638 62.6833 61.5654 -177.4141 -59.367 -54.8532 66.1673 -175.7856 179.2211 61.2761 -62.6489 57.6041 -60.3409 175.7341 -59.0495 -176.9945 59.0805 -54.1129 -175.9349 68.7794 -174.8896 63.2884 -51.9972 70.0156 -51.8064 -167.0921 53.7345 175.562 -69.1641 -70.5943 51.2331 166.507 174.4685 -63.7041 51.5698 -179.5327 -57.9433 58.8444 58.2306 179.8199 -63.3923 -57.3383 64.251 -178.9612 -179.9724 -58.2689 58.3435 57.8822 179.5857 -63.8018 -57.779 63.9244 -179.4631 -179.9857 -58.1771 58.1936 57.8629 179.6715 -63.9578 -57.8538 63.9549 -179.6744 -179.9967 58.1572 -58.1426 57.8758 -63.9702 179.73 -57.8558 -179.7019 63.9983 -179.9911 58.1035 -58.0917 -57.8885 -179.7939 64.0109 57.8971 -64.0083 179.7965 -179.9945 58.0979 -58.0826 -57.9092 -179.8168 64.0026 57.9265 -63.9812 179.8383 -179.9886 58.0796 -58.0599 -57.8251 -179.7568 64.1037 57.8428 -64.0889 179.7716 -60.2081 -179.9969 60.2188 61.8992 -57.8897 -177.674 177.6877 57.8988 -61.8854 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 324 324 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 54 54 54 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 16290 NPrTT= 79092 LenC2= 12745 LenP2D= 39139. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 252 RedAO= T EigKep= 1.13D-03 NBF= 252 NBsUse= 252 1.00D-06 EigRej= -1.00D+00 NBFU= 252 Using GEDIIS/GDIIS optimizer. local minimum Step number 8 out of a maximum of 324 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00257 0.00290 0.00298 0.00303 0.00304 0.00308 0.00308 0.00334 0.00416 0.00478 0.00488 0.00528 0.00623 0.00647 0.00783 0.01868 0.02129 0.03383 0.03418 0.03425 0.03432 0.03451 0.03468 0.03488 0.03604 0.03661 0.03706 0.03957 0.04063 0.04099 0.04531 0.04710 0.04714 0.04740 0.04763 0.04770 0.04774 0.04777 0.04780 0.04785 0.04804 0.04826 0.04892 0.05096 0.05180 0.05225 0.05385 0.05499 0.05510 0.05559 0.05946 0.06368 0.06945 0.07906 0.08021 0.08100 0.08237 0.08264 0.08311 0.08340 0.08382 0.08384 0.08399 0.08413 0.08420 0.08463 0.08492 0.08819 0.08992 0.09426 0.11740 0.12048 0.12097 0.12200 0.12224 0.12244 0.12249 0.12265 0.12270 0.12288 0.12510 0.12675 0.13515 0.15230 0.15434 0.15662 0.15999 0.16016 0.16027 0.16072 0.16712 0.20476 0.21264 0.21782 0.21891 0.21904 0.21908 0.21909 0.22076 0.22488 0.23332 0.25454 0.26769 0.27686 0.28051 0.28104 0.28523 0.28850 0.28929 0.28939 0.28974 0.28986 0.29004 0.29185 0.29231 0.29304 0.29629 0.30285 0.30492 0.31525 0.31796 0.31940 0.31983 0.32026 0.32038 0.32087 0.32111 0.32194 0.32241 0.32336 0.32460 0.32615 0.32651 0.32681 0.32727 0.32774 0.32796 0.32832 0.32837 0.32844 0.32854 0.32857 0.32868 0.32875 0.32880 0.32887 0.32905 0.32912 0.32961 0.32985 0.33738 0.33874 0.33987 0.34066 0.34131 0.34817 RFO step: Lambda=-5.28046566D-08. 1 2 0.00118402 0.00000057 0.00000027 0.00000002 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 A105 A106 A107 A108 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 D154 D155 D156 D157 D158 D159 D160 D161 D162 2.92925 2.92944 2.92779 2.93287 2.90373 2.08880 2.08244 2.90649 2.08197 2.08917 2.90485 2.08583 2.08065 2.89583 2.08362 2.08708 2.92134 2.08911 2.09016 2.91777 2.08951 2.08920 2.08502 2.09410 2.93355 2.09165 2.09072 2.92112 2.09717 2.09589 2.08684 2.08356 2.08307 2.92082 2.09689 2.09719 2.92035 2.09770 2.09722 2.92058 2.09778 2.09757 2.92030 2.09779 2.09798 2.92137 2.09804 2.09791 2.91736 2.09607 2.09617 2.09056 2.08832 2.09065 1.89240 1.94837 1.86836 1.90991 1.90555 1.93803 1.98048 1.84105 1.86762 1.92234 1.95747 1.88898 1.97805 1.86847 1.84623 1.94496 1.92479 1.89685 2.03128 1.84657 1.85775 1.92493 1.91930 1.87661 2.01627 1.85110 1.84164 1.93536 1.93009 1.88211 1.94628 1.86809 1.93706 1.92746 1.93205 1.84947 1.95106 1.93593 1.86559 1.93265 1.92648 1.84825 1.93226 1.92216 1.91100 1.92191 1.91315 1.86205 1.91478 1.94399 1.94036 1.89566 1.89303 1.87451 1.96518 1.91176 1.91378 1.90193 1.90861 1.85955 1.87915 1.97156 1.97392 1.86588 1.86400 1.90291 1.96838 1.91346 1.90839 1.90754 1.90498 1.85780 1.97357 1.90862 1.91060 1.90413 1.90720 1.85602 1.97487 1.90783 1.91031 1.90535 1.90636 1.85529 1.97618 1.90902 1.90816 1.90648 1.90527 1.85479 1.97664 1.90887 1.90981 1.90496 1.90515 1.85440 1.97081 1.90600 1.90585 1.91160 1.91121 1.85475 1.93840 1.94514 1.93822 1.88032 1.87865 1.88027 -0.94982 1.15598 -3.11833 1.15538 -3.02200 -1.01313 -3.00356 -0.89775 1.11112 0.94453 3.09614 -1.16636 -1.18436 0.96725 2.98793 2.97438 -1.15720 0.86348 1.14391 -2.99486 -1.00189 -3.04434 -0.89992 1.09305 -0.93956 1.20486 -3.08536 -3.11351 -0.96202 1.03204 1.12457 -3.00713 -1.01306 -0.98278 1.16871 -3.12041 0.97384 3.08364 -1.18906 -1.08544 1.02436 3.03484 3.09278 -1.08060 0.92988 -0.96816 1.19817 -3.07799 -3.07710 -0.91077 1.09626 1.09781 -3.01905 -1.01202 -3.11777 -1.01832 1.07158 1.06238 -3.12136 -1.03145 -1.00435 1.09510 -3.09818 -3.13684 1.09029 -1.08173 1.03996 -1.01609 3.09507 -1.04701 -3.10306 1.00810 -0.93888 -3.06854 1.17240 -3.01363 1.13990 -0.90236 1.22685 -0.90281 -2.94506 0.93779 3.06759 -1.17221 -1.23038 0.89942 2.94280 3.01183 -1.14155 0.90183 -3.06317 -0.94396 1.09085 1.09144 -3.07255 -1.03773 -0.94070 1.17850 -3.06987 3.14010 -1.01334 1.01725 1.01531 -3.13812 -1.10754 -1.01099 1.11875 -3.13385 -3.10494 -0.97951 1.04744 1.04516 -3.11259 -1.08564 -0.98016 1.14527 -3.11096 3.13934 1.01203 -1.01344 1.01139 -1.11592 -3.14139 -1.01114 -3.13846 1.11926 -3.12527 1.02739 -0.99693 -0.99657 -3.12709 1.13177 1.02530 -1.10522 -3.12955 3.14126 1.01248 -1.01223 -1.00999 -3.13876 1.11971 1.01131 -1.11747 3.14100 -3.13854 1.01340 -1.00790 -1.00758 -3.13883 1.12306 1.01235 -1.11890 -3.14020 -1.04616 3.14033 1.04381 1.08194 -1.01476 -3.11127 3.10940 1.01270 -1.08381 0.00002 0.00003 -0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00003 0.00000 -0.00002 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00002 0.00001 0.00000 -0.00002 0.00001 0.00000 -0.00002 0.00000 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0.00006 -0.00002 -0.00005 0.00002 -0.00001 -0.00003 0.00009 0.00003 0.00000 -0.00002 -0.00003 -0.00004 0.00007 -0.00005 -0.00002 -0.00002 -0.00002 0.00000 0.00012 -0.00004 0.00000 0.00004 0.00002 -0.00001 -0.00001 -0.00002 0.00002 -0.00003 0.00001 0.00000 0.00002 -0.00006 0.00003 -0.00003 0.00003 0.00003 0.00000 -0.00004 -0.00003 0.00002 0.00002 0.00004 0.00000 -0.00006 0.00002 0.00000 0.00004 -0.00001 0.00001 -0.00006 0.00003 -0.00001 0.00005 0.00000 -0.00001 -0.00007 0.00000 0.00003 0.00000 0.00004 0.00001 -0.00006 0.00002 0.00000 0.00003 0.00000 0.00000 -0.00005 0.00000 0.00003 -0.00001 0.00002 0.00003 -0.00002 -0.00003 -0.00001 0.00003 -0.00001 0.00003 0.00018 0.00012 0.00018 0.00029 0.00023 0.00029 0.00026 0.00021 0.00027 -0.00027 -0.00030 -0.00024 -0.00033 -0.00036 -0.00029 -0.00036 -0.00039 -0.00033 0.00059 0.00054 0.00062 0.00066 0.00060 0.00068 0.00066 0.00060 0.00068 -0.00037 -0.00037 -0.00029 -0.00033 -0.00032 -0.00024 -0.00040 -0.00040 -0.00032 0.00008 0.00002 0.00011 0.00007 0.00001 0.00010 0.00010 0.00005 0.00014 0.00011 0.00008 0.00016 0.00011 0.00008 0.00016 0.00014 0.00011 0.00019 -0.00016 -0.00016 -0.00015 -0.00014 -0.00014 -0.00012 -0.00015 -0.00015 -0.00013 0.00003 0.00002 0.00001 0.00003 0.00002 0.00001 0.00001 0.00000 -0.00001 -0.00019 -0.00011 -0.00023 -0.00011 -0.00004 -0.00015 -0.00019 -0.00012 -0.00023 0.00010 0.00003 0.00016 0.00012 0.00004 0.00017 0.00007 -0.00001 0.00012 0.00025 0.00026 0.00028 0.00026 0.00027 0.00029 0.00026 0.00027 0.00029 0.00005 0.00002 0.00001 0.00003 0.00000 -0.00001 0.00000 -0.00003 -0.00004 -0.00017 -0.00015 -0.00012 -0.00012 -0.00009 -0.00007 -0.00015 -0.00012 -0.00010 0.00022 0.00019 0.00018 0.00021 0.00017 0.00017 0.00018 0.00014 0.00014 -0.00016 -0.00011 -0.00013 -0.00013 -0.00008 -0.00010 -0.00011 -0.00006 -0.00008 0.00023 0.00021 0.00019 0.00017 0.00015 0.00014 0.00020 0.00018 0.00017 -0.00014 -0.00009 -0.00014 -0.00013 -0.00008 -0.00012 -0.00011 -0.00006 -0.00010 0.00005 0.00004 0.00002 0.00001 0.00000 -0.00002 0.00004 0.00003 0.00002 0.00002 -0.00003 -0.00014 -0.00009 -0.00009 -0.00004 -0.00001 -0.00004 -0.00005 -0.00002 -0.00007 -0.00001 -0.00009 -0.00002 -0.00003 -0.00004 0.00004 -0.00002 0.00000 -0.00002 0.00001 -0.00003 0.00000 0.00002 -0.00004 0.00004 0.00000 -0.00006 0.00001 0.00002 -0.00002 0.00003 0.00004 -0.00001 0.00002 0.00002 -0.00003 0.00002 0.00001 -0.00003 0.00002 0.00003 -0.00002 0.00002 0.00002 -0.00003 0.00003 0.00002 -0.00001 0.00001 0.00002 0.00004 0.00003 0.00004 0.00002 0.00001 -0.00010 0.00011 -0.00005 0.00000 0.00006 -0.00014 -0.00007 0.00010 0.00006 -0.00003 0.00012 0.00002 -0.00011 0.00001 0.00000 -0.00006 -0.00001 0.00005 0.00002 0.00005 -0.00010 0.00000 0.00000 0.00002 -0.00002 0.00002 0.00006 -0.00008 0.00006 0.00004 -0.00001 -0.00008 0.00009 -0.00011 -0.00001 0.00002 -0.00001 0.00014 -0.00001 -0.00014 0.00012 -0.00003 0.00000 0.00001 0.00000 -0.00011 -0.00005 -0.00001 -0.00004 0.00005 -0.00002 0.00007 -0.00002 -0.00006 0.00004 -0.00003 0.00007 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0.00000 0.00003 0.00004 -0.00003 0.00000 -0.00003 0.00004 0.00000 0.00002 -0.00010 0.00004 0.00004 -0.00003 0.00003 0.00002 -0.00002 -0.00006 -0.00001 0.00003 0.00004 0.00003 0.00034 0.00034 0.00027 0.00060 0.00061 0.00054 0.00053 0.00053 0.00046 -0.00038 -0.00029 -0.00034 -0.00054 -0.00045 -0.00050 -0.00061 -0.00052 -0.00057 0.00027 0.00030 0.00041 0.00044 0.00047 0.00058 0.00045 0.00048 0.00059 -0.00025 -0.00021 -0.00022 -0.00014 -0.00010 -0.00012 -0.00032 -0.00028 -0.00029 -0.00012 -0.00021 -0.00024 -0.00006 -0.00015 -0.00018 -0.00009 -0.00019 -0.00021 0.00028 0.00044 0.00035 0.00015 0.00031 0.00022 0.00025 0.00041 0.00032 -0.00070 -0.00067 -0.00059 -0.00076 -0.00073 -0.00066 -0.00074 -0.00072 -0.00064 0.00025 0.00024 0.00025 0.00022 0.00020 0.00021 0.00025 0.00023 0.00024 0.00001 0.00002 0.00004 0.00005 0.00006 0.00008 0.00011 0.00011 0.00014 -0.00013 -0.00016 -0.00015 -0.00024 -0.00027 -0.00027 -0.00019 -0.00021 -0.00021 0.00037 0.00029 0.00029 0.00039 0.00031 0.00031 0.00029 0.00021 0.00021 -0.00019 -0.00017 -0.00013 -0.00010 -0.00008 -0.00003 -0.00015 -0.00013 -0.00008 0.00027 0.00024 0.00029 0.00025 0.00022 0.00027 0.00023 0.00019 0.00025 -0.00009 -0.00008 -0.00011 -0.00006 -0.00006 -0.00008 -0.00012 -0.00012 -0.00014 -0.00024 -0.00017 -0.00025 -0.00024 -0.00017 -0.00025 -0.00020 -0.00013 -0.00021 -0.00002 -0.00006 -0.00006 -0.00008 -0.00012 -0.00012 -0.00002 -0.00005 -0.00006 -0.00033 -0.00026 -0.00034 -0.00032 -0.00025 -0.00032 -0.00027 -0.00020 -0.00028 -0.00001 0.00001 0.00001 -0.00005 -0.00003 -0.00002 -0.00002 0.00000 0.00001 2.92934 2.92954 2.92777 2.93289 2.90367 2.08879 2.08245 2.90645 2.08195 2.08917 2.90478 2.08583 2.08059 2.89584 2.08362 2.08709 2.92135 2.08911 2.09015 2.91773 2.08950 2.08919 2.08502 2.09410 2.93353 2.09167 2.09071 2.92105 2.09718 2.09589 2.08682 2.08356 2.08308 2.92079 2.09689 2.09721 2.92029 2.09772 2.09722 2.92053 2.09780 2.09758 2.92024 2.09780 2.09800 2.92132 2.09806 2.09792 2.91732 2.09608 2.09618 2.09057 2.08833 2.09067 1.89243 1.94838 1.86821 1.91010 1.90545 1.93805 1.98057 1.84094 1.86757 1.92235 1.95750 1.88898 1.97824 1.86848 1.84615 1.94492 1.92471 1.89683 2.03118 1.84666 1.85784 1.92495 1.91919 1.87664 2.01627 1.85111 1.84165 1.93538 1.93007 1.88209 1.94633 1.86808 1.93708 1.92736 1.93211 1.84944 1.95107 1.93595 1.86557 1.93275 1.92643 1.84818 1.93232 1.92210 1.91099 1.92190 1.91315 1.86206 1.91469 1.94398 1.94037 1.89574 1.89299 1.87458 1.96515 1.91171 1.91379 1.90191 1.90868 1.85957 1.87916 1.97149 1.97389 1.86592 1.86401 1.90296 1.96832 1.91349 1.90840 1.90757 1.90495 1.85782 1.97347 1.90865 1.91061 1.90414 1.90724 1.85605 1.97484 1.90784 1.91030 1.90536 1.90637 1.85531 1.97605 1.90905 1.90820 1.90649 1.90530 1.85483 1.97661 1.90888 1.90978 1.90500 1.90515 1.85442 1.97072 1.90603 1.90589 1.91158 1.91123 1.85477 1.93839 1.94508 1.93820 1.88035 1.87869 1.88030 -0.94949 1.15632 -3.11806 1.15598 -3.02139 -1.01259 -3.00304 -0.89722 1.11157 0.94415 3.09585 -1.16671 -1.18490 0.96680 2.98743 2.97377 -1.15772 0.86291 1.14418 -2.99455 -1.00148 -3.04390 -0.89945 1.09363 -0.93912 1.20534 -3.08477 -3.11376 -0.96223 1.03182 1.12443 -3.00723 -1.01318 -0.98310 1.16843 -3.12070 0.97372 3.08343 -1.18930 -1.08550 1.02421 3.03466 3.09269 -1.08079 0.92967 -0.96788 1.19860 -3.07763 -3.07696 -0.91047 1.09648 1.09806 -3.01864 -1.01169 -3.11847 -1.01899 1.07099 1.06162 -3.12209 -1.03211 -1.00509 1.09439 -3.09882 -3.13658 1.09053 -1.08148 1.04018 -1.01589 3.09529 -1.04676 -3.10283 1.00834 -0.93886 -3.06852 1.17244 -3.01358 1.13995 -0.90227 1.22696 -0.90270 -2.94492 0.93766 3.06743 -1.17237 -1.23063 0.89915 2.94254 3.01165 -1.14177 0.90162 -3.06280 -0.94367 1.09114 1.09183 -3.07223 -1.03742 -0.94041 1.17871 -3.06966 3.13991 -1.01351 1.01712 1.01521 -3.13820 -1.10757 -1.01114 1.11863 -3.13393 -3.10467 -0.97928 1.04773 1.04541 -3.11238 -1.08537 -0.97993 1.14546 -3.11071 3.13926 1.01194 -1.01355 1.01133 -1.11598 -3.14147 -1.01126 -3.13857 1.11912 -3.12551 1.02722 -0.99718 -0.99680 -3.12726 1.13152 1.02510 -1.10535 -3.12976 3.14123 1.01242 -1.01230 -1.01007 -3.13888 1.11959 1.01129 -1.11752 3.14095 -3.13887 1.01314 -1.00824 -1.00790 -3.13908 1.12274 1.01207 -1.11910 -3.14047 -1.04617 3.14033 1.04383 1.08189 -1.01479 -3.11130 3.10938 1.01270 -1.08381 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000039 0.000008 0.005936 0.001184 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.053151e-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 R54 1 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 2 3 4 5 6 19 20 7 21 22 9 23 24 11 25 26 8 27 28 8 29 30 31 32 10 33 34 12 35 36 37 38 39 13 40 41 14 42 43 15 44 45 16 46 47 17 48 49 18 50 51 52 53 54 1.5501 1.5502 1.5493 1.552 1.5366 1.1053 1.102 1.538 1.1017 1.1055 1.5372 1.1038 1.101 1.5324 1.1026 1.1044 1.5459 1.1055 1.1061 1.544 1.1057 1.1056 1.1033 1.1081 1.5524 1.1069 1.1064 1.5458 1.1098 1.1091 1.1043 1.1026 1.1023 1.5456 1.1096 1.1098 1.5454 1.1101 1.1098 1.5455 1.1101 1.11 1.5454 1.1101 1.1102 1.5459 1.1102 1.1102 1.5438 1.1092 1.1092 1.1063 1.1051 1.1063 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 A105 A106 A107 A108 2 2 2 3 3 4 1 1 1 6 6 19 1 1 1 7 7 21 1 1 1 9 9 23 1 1 1 11 11 25 2 2 2 8 8 27 3 3 3 8 8 29 6 6 6 7 7 31 4 4 4 10 10 33 9 9 9 12 12 35 5 5 5 37 37 38 10 10 10 13 13 40 12 12 12 14 14 42 13 13 13 15 15 44 14 14 14 16 16 46 15 15 15 17 17 48 16 16 16 18 18 50 17 17 17 52 52 53 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 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 17 17 17 18 18 18 18 18 18 3 4 5 4 5 5 6 19 20 19 20 20 7 21 22 21 22 22 9 23 24 23 24 24 11 25 26 25 26 26 8 27 28 27 28 28 8 29 30 29 30 30 7 31 32 31 32 32 10 33 34 33 34 34 12 35 36 35 36 36 37 38 39 38 39 39 13 40 41 40 41 41 14 42 43 42 43 43 15 44 45 44 45 45 16 46 47 46 47 47 17 48 49 48 49 49 18 50 51 50 51 51 52 53 54 53 54 54 108.4265 111.6332 107.0494 109.4296 109.1802 111.0412 113.4732 105.4841 107.0065 110.1418 112.1547 108.2306 113.3338 107.0552 105.7813 111.4382 110.2821 108.6814 116.384 105.8008 106.4415 110.2902 109.9678 107.5219 115.5235 106.0602 105.5182 110.888 110.5862 107.8368 111.5139 107.0337 110.9855 110.4352 110.6983 105.9668 111.7874 110.9207 106.8904 110.7326 110.3794 105.8968 110.7101 110.1314 109.4925 110.1176 109.6155 106.6874 109.7091 111.3825 111.1747 108.6136 108.4625 107.4018 112.5967 109.5356 109.6516 108.9724 109.3552 106.5445 107.6672 112.9622 113.097 106.9073 106.7995 109.0287 112.7799 109.6331 109.3428 109.2939 109.1471 106.4441 113.077 109.3558 109.4694 109.0986 109.2747 106.3421 113.152 109.3106 109.4529 109.1687 109.2263 106.3001 113.2269 109.379 109.3293 109.2335 109.1641 106.2715 113.2532 109.3705 109.4242 109.1465 109.1571 106.2495 112.9192 109.2055 109.1973 109.5268 109.5042 106.2692 111.0624 111.4481 111.0516 107.7343 107.6389 107.7316 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 D154 D155 D156 D157 D158 D159 D160 D161 3 3 3 4 4 4 5 5 5 2 2 2 4 4 4 5 5 5 2 2 2 3 3 3 5 5 5 2 2 2 3 3 3 4 4 4 1 1 1 19 19 19 20 20 20 1 1 1 21 21 21 22 22 22 1 1 1 23 23 23 24 24 24 1 1 1 25 25 25 26 26 26 2 2 2 27 27 27 28 28 28 3 3 3 29 29 29 30 30 30 4 4 4 33 33 33 34 34 34 9 9 9 35 35 35 36 36 36 10 10 10 40 40 40 41 41 41 12 12 12 42 42 42 43 43 43 13 13 13 44 44 44 45 45 45 14 14 14 46 46 46 47 47 47 15 15 15 48 48 48 49 49 49 16 16 16 50 50 50 51 51 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 6 19 20 6 19 20 6 19 20 7 21 22 7 21 22 7 21 22 9 23 24 9 23 24 9 23 24 11 25 26 11 25 26 11 25 26 8 27 28 8 27 28 8 27 28 8 29 30 8 29 30 8 29 30 10 33 34 10 33 34 10 33 34 37 38 39 37 38 39 37 38 39 7 31 32 7 31 32 7 31 32 6 31 32 6 31 32 6 31 32 12 35 36 12 35 36 12 35 36 13 40 41 13 40 41 13 40 41 14 42 43 14 42 43 14 42 43 15 44 45 15 44 45 15 44 45 16 46 47 16 46 47 16 46 47 17 48 49 17 48 49 17 48 49 18 50 51 18 50 51 18 50 51 52 53 54 52 53 54 52 53 -54.4208 66.233 -178.6671 66.1982 -173.148 -58.0481 -172.0914 -51.4376 63.6623 54.1177 177.3956 -66.8276 -67.8588 55.4191 171.1958 170.4193 -66.3028 49.474 65.5414 -171.5926 -57.4039 -174.4277 -51.5617 62.627 -53.8329 69.0331 -176.7782 -178.391 -55.1196 59.1318 64.433 -172.2956 -58.0442 -56.309 66.9623 -178.7862 55.797 176.6798 -68.1279 -62.1913 58.6915 173.8838 177.2032 -61.914 53.2783 -55.4716 68.6499 -176.3556 -176.305 -52.1835 62.811 62.8997 -172.9788 -57.9842 -178.6351 -58.3454 61.3971 60.8698 -178.8406 -59.098 -57.5448 62.7448 -177.5126 -179.7276 62.4692 -61.9785 59.5855 -58.2178 177.3345 -59.989 -177.7923 57.76 -53.7937 -175.8143 67.1733 -172.6681 65.3113 -51.7012 70.2933 -51.7272 -168.7397 53.7311 175.7598 -67.1629 -70.4958 51.5329 168.6102 172.5652 -65.4061 51.6712 -175.5065 -54.0851 62.5012 62.5347 -176.0439 -59.4576 -53.8981 67.5233 -175.8904 179.9146 -58.0599 58.284 58.1732 -179.8013 -63.4574 -57.9256 64.0999 -179.5561 -177.9001 -56.122 60.0139 59.8834 -178.3385 -62.2026 -56.1589 65.6192 -178.2449 179.8711 57.9848 -58.0658 57.9485 -63.9377 -179.9884 -57.934 -179.8203 64.1291 -179.0648 58.8651 -57.1201 -57.0991 -179.1691 64.8457 58.7454 -63.3247 -179.3099 179.9807 58.0108 -57.9967 -57.8681 -179.838 64.1545 57.9436 -64.0263 179.9662 -179.8251 58.0634 -57.7485 -57.7301 -179.8416 64.3465 58.0032 -64.1083 -179.9202 -59.9404 179.9276 59.8062 61.9906 -58.1415 -178.2629 178.1556 58.0235 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 218.1885999999999 AuxInfo=1/0/N:18,11,17,5,16,15,14,13,12,10,8,9,6,7,4,2,3,1/E:(13,14)(16,17)/CRV:18.4/rA:54N4CCCCCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;s1;s2;s3;s6s7;s4;s9;s5;s10;s12;s13;s14;s15;s16;s17;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.9867687 0.0886623 0.0851933 -10.04053 -10.04043 -10.03327 -10.03257 -10.02791 -10.00584 -9.98260 -9.96525 -9.95273 -9.94291 -9.93566 -9.93262 -9.91772 -1.07168 -0.88793 -0.86596 -0.85130 -0.83746 -0.81084 -0.78351 -0.75886 -0.74767 -0.73279 -0.71811 -0.69399 -0.67404 -0.64834 -0.64175 -0.62660 -0.60947 -0.59858 -0.58449 -0.58127 -0.57675 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-0.25520 -0.04135 -0.07987 -0.06590 0.02563 0.23688 -0.10678 0.04440 -0.50908 0.03070 0.36293 -0.39386 0.78933 0.13829 0.33308 0.27038 -0.23522 0.12161 0.23983 0.06551 0.22962 0.10054 0.17160 0.09452 0.34500 0.37252 -0.02714 -0.19642 -0.23107 0.14617 -0.00165 0.19866 -0.15060 0.12371 -0.02978 0.00208 0.00482 -0.00291 -0.00006 -0.00777 0.00574 0.00733 -0.00150 -0.00777 -0.00056 -0.00442 0.00641 -0.00625 -0.00661 -0.00542 -0.00274 -0.00232 0.00041 0.00002 0.00000 0.00003 0.00003 0.00004 0.00001 0.00001 0.00008 -0.00001 0.00000 0.00006 0.00005 0.00012 0.00026 0.00012 -0.00041 0.00015 0.00374 -0.00027 0.00012 -0.00034 0.00011 -0.00014 -0.00077 -0.00018 0.00267 -0.00088 -0.00395 0.00485 -0.00614 0.00738 0.00308 0.00942 0.00397 -0.01247 0.00169 -0.00132 0.01170 -0.00221 -0.02738 0.00084 0.00000 -0.00006 -0.00048 -0.00235 -0.00213 0.00116 0.00032 0.00485 0.01534 -0.00113 -0.00366 -0.02251 -0.00257 0.02370 0.02426 -0.03213 -0.00325 -0.01590 0.02172 -0.00800 -0.03347 -0.04758 0.04891 -0.06002 -0.00369 -0.06146 -0.05706 0.08096 0.08949 -0.11633 -0.02740 0.00094 -0.00165 -0.00037 0.00090 0.00057 -0.00025 -0.00185 0.00084 -0.00148 0.00091 -0.00071 -0.00058 0.00444 0.00592 0.00306 0.02726 -0.01428 -0.00060 -0.00925 0.04710 -0.06487 -0.25787 -0.06507 -0.43967 -0.05332 -0.06541 -0.37724 0.10136 0.27091 0.30989 -0.19122 0.01029 -0.06342 -0.12811 0.06827 -0.17822 -0.04128 -0.03041 0.21135 -0.34812 -0.17599 -0.22775 0.24193 -0.29100 0.23766 0.46258 0.11055 -1.04566 1.14448 -0.27286 -0.39381 0.73332 -0.06022 -0.74152 -0.32075 0.02220 -0.04579 -0.56580 -0.25884 0.66256 -0.32601 -0.28654 0.24155 -0.17548 -0.04038 -0.38710 -0.15925 -0.34902 0.02063 0.13734 -0.06505 -0.08474 0.02612 0.21263 0.20521 -0.07656 0.14017 0.17372 0.07237 0.23340 0.02119 -0.21432 0.03693 0.09030 -0.03919 0.39552 0.19812 0.00801 -0.17663 0.04022 -0.14508 0.42382 -0.41486 0.37513 -0.29778 -0.63994 -0.21534 -0.04478 0.69172 -0.08708 0.22013 -0.20510 0.06492 -0.30318 -0.10867 -0.23753 0.18143 0.10454 0.03360 0.09403 0.02862 0.10623 0.09173 -0.57455 0.16482 -0.42975 -0.00539 -0.58278 -0.34401 -0.59520 -0.06037 -0.10848 0.35979 -0.73949 -0.20323 0.23405 0.18942 0.52152 -0.11344 0.59576 0.24539 0.01454 -0.40861 0.26611 0.03026 0.93140 -0.04600 -0.66633 0.67540 -1.31969 -0.15393 -0.51473 -0.63283 0.52624 -0.28018 -0.41568 -0.01274 -0.42872 -0.17093 -0.23340 0.11572 -0.00952 -0.18533 -0.17497 0.40797 0.09175 -0.04389 0.03193 -0.15532 0.09392 -0.10050 0.02141 -0.00633 -0.01577 0.01015 -0.00015 0.02756 -0.02203 -0.03052 0.00671 0.04296 0.00317 0.03241 -0.05302 0.06410 0.07447 0.07416 0.05713 -0.01018 -0.00129 1 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 46 H 1S 2S 47 H 1S 2S 48 H 1S 2S 49 H 1S 2S 50 H 1S 2S 51 H 1S 2S 52 H 1S 2S 53 H 1S 2S 54 H 1S 2S 1 -15.5740 1.4810 -0.6797 15.6590 -35.8819 -99.4608 -107.5523 -3.8384 2.6041 -0.5868 45.0831 -18.4958 -26.5873 -3.8384 2.6041 -0.5868 -343.5877 10.2030 -3.2327 -68.6211 3.6950 2.8582 -47.0645 -1.5454 -5.0940 4.7632 -13652.9032 -1049.5589 -544.5211 84.7682 26.4392 54.9302 13.3556 -2.4339 36.0566 -2536.1988 -2554.6068 -265.0319 -5.6910 9.8881 32.7074 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 218.1885999999999 AuxInfo=1/0/N:18,11,17,5,16,15,14,13,12,10,8,9,6,7,4,2,3,1/E:(13,14)(16,17)/CRV:18.4/rA:54N4CCCCCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;s1;s2;s3;s6s7;s4;s9;s5;s10;s12;s13;s14;s15;s16;s17;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.9977660 0.0851463 0.0820375 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= 237 237 237 237 237 MxSgAt= 54 MxSgA2= 54. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 54 54 54 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 54 54 54 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 54 54 54 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 54 54 54 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 54 54 54 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 54 54 54 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 54 54 54 1.00e+00 60 F 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= 16290 NPrTT= 79092 LenC2= 12595 LenP2D= 38733. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 252 RedAO= T EigKep= 1.13D-03 NBF= 252 NBsUse= 252 1.00D-06 EigRej= -1.00D+00 NBFU= 252 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= 236 236 237 237 237 MxSgAt= 54 MxSgA2= 54. 1 Closed 1 0 1 -722.424343488078 -722.558657034048 -0.134313545970 -722.896716054739 -0.338059020691 -722.905303581981 -0.008587527243 -722.912683568417 -0.007379986435 -722.912755832672 -0.000072264255 -722.912766774195 -0.000010941523 -722.912050128059 0.000716646136 -722.912050857890 -0.000000729831 -722.912050843035 0.000000014855 -722.912050914382 -0.000000071346 -722.912050915027 -0.000000000646 -722.912050915224 -0.000000000196 -722.912050915244 -0.000000000020 -722.912050915 14 7.190350580386e+02 -4.362529276133e+03 1.567658669433e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=516428587. IVT= 212194 IEndB= 212194 NGot= 939524096 MDV= 431192522 LenX= 431192522 LenY= 431128577 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 31878 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -6.12729726e+00 5.82660699e-01 -2.67396363e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.007057623 0.004110613 -0.004048935 0.001467102 -0.008419934 -0.015050324 -0.013297721 0.005891151 0.010228588 0.008561683 -0.004077576 0.009388572 0.001278419 0.007480343 -0.014700458 0.004310546 -0.009987939 -0.004850041 -0.003833428 -0.002977641 0.011265367 -0.007399982 -0.013375705 0.002700865 -0.002187402 0.001132890 -0.001810185 -0.000558605 0.000429235 -0.001451221 0.001597903 0.013062782 0.004634438 0.000485695 -0.000812025 0.004303655 0.000290206 0.001160617 -0.005051000 0.000213192 -0.001254809 0.005607693 0.000448488 0.001270601 -0.005670143 0.001360874 -0.001331293 0.005542547 0.001014637 -0.000084864 -0.000227142 0.006842880 -0.000967578 0.002183015 0.003985117 0.002970191 0.006964649 -0.006865946 0.004081998 0.006266554 0.003351388 -0.004677732 -0.007070632 0.007574353 -0.001650930 -0.001255970 -0.003869219 -0.003937512 -0.006579679 -0.001553394 0.008907707 -0.006323367 -0.006257452 -0.004327001 0.006764495 0.004928264 -0.005468119 0.005707236 0.000542793 0.005557843 0.001710806 -0.001462382 0.001315870 -0.000649271 -0.001018274 0.000919541 -0.001695516 0.003594081 0.002951378 -0.003794053 0.001050539 0.003909284 -0.001295886 0.001283992 0.002423401 -0.000637900 0.001822350 0.000002793 0.002975885 0.000727757 -0.001026340 0.002195684 -0.000204292 0.001286552 -0.000282503 -0.000464727 -0.001030514 -0.000891797 -0.000415895 -0.002827715 -0.002237436 0.002564165 -0.000837992 0.000366293 -0.002788753 -0.000608311 0.001231615 -0.000599848 -0.001674930 -0.000077463 -0.000351670 0.001468274 0.000775364 -0.000153482 0.001762272 0.000099022 -0.000384362 -0.001614162 -0.000706183 -0.000109286 0.001765412 0.000605178 -0.000361331 -0.001845375 -0.000320470 -0.000246356 -0.001820634 -0.000565002 0.000016991 0.001879864 0.000344193 0.000016882 0.002064666 0.000507324 -0.000273869 -0.002070436 -0.000528971 -0.001010364 -0.001004106 -0.000387685 -0.000821002 0.001172677 0.000171235 -0.000950178 -0.004551222 -0.004882852 0.005464551 -0.001029264 0.002790162 -0.000298003 0.006313704 -0.002288348 0.015050324 0.004393021 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -722.919496518660 -722.919513136049 -0.000016617389 -722.919513107768 0.000000028281 -722.919513197427 -0.000000089659 -722.919513198788 -0.000000001361 -722.919513198896 -0.000000000108 -722.919513198938 -0.000000000042 -722.919513199 7 7.187725985662e+02 -4.333484056980e+03 1.553337671019e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=516428587. IVT= 212194 IEndB= 212194 NGot= 939524096 MDV= 431192522 LenX= 431192522 LenY= 431128577 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 31878 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -14.261404 -10.096397 -10.093759 -10.093235 -10.088208 -10.041566 -10.041374 -10.034829 -10.034417 -10.029895 -10.007959 -9.984680 -9.967708 -9.955271 -9.945510 -9.938029 -9.935030 -9.922242 -1.062433 -0.884092 -0.862144 -0.849879 -0.834550 -0.806788 -0.779498 -0.755781 -0.746452 -0.730847 -0.717434 -0.693126 -0.674151 -0.647656 -0.641535 -0.622455 -0.608209 -0.595797 -0.580271 -0.579950 -0.574217 -0.561548 -0.551717 -0.538070 -0.533817 -0.524602 -0.505311 -0.502149 -0.499680 -0.492769 -0.483771 -0.478617 -0.474641 -0.464104 -0.461755 -0.458290 -0.456625 -0.437334 -0.434554 -0.429216 -0.426198 -0.425573 -0.421402 -0.408973 -0.406352 -0.383793 -0.382072 -0.378031 -0.360081 -0.353996 -0.339419 -0.332224 -0.323339 -0.320225 -0.110903 -0.079953 -0.074468 -0.066645 -0.065225 -0.060174 -0.052150 -0.049256 -0.027697 -0.022307 -0.020618 -0.014021 -0.011079 0.002608 0.005469 0.011730 0.016615 0.023561 0.025044 0.030855 0.033425 0.038456 0.041408 0.042481 0.049448 0.054678 0.055664 0.062475 0.065429 0.070844 0.076387 0.079485 0.080897 0.086376 0.087849 0.090333 0.093533 0.101560 0.104046 0.108691 0.109418 0.112500 0.115834 0.119845 0.125043 0.125578 0.132039 0.134026 0.141410 0.146067 0.151050 0.153608 0.156256 0.160794 0.168700 0.172419 0.183475 0.183925 0.186204 0.190562 0.194608 0.200364 0.206493 0.210048 0.216240 0.218838 0.230789 0.233934 0.235683 0.239226 0.246436 0.255270 0.259855 0.267580 0.274583 0.278743 0.290699 0.296933 0.306279 0.313165 0.315035 0.319196 0.327473 0.344719 0.346842 0.348212 0.352837 0.366237 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57.412900 57.412609 57.410263 57.405823 57.401314 57.392744 57.406197 57.391164 57.374142 57.399792 57.390805 57.389049 57.382643 57.377592 57.370813 80.068463 7.187725985662D+02 PT2928.900S 2017-11-19T10:56:42.000+01:00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 1 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S|49 H 1S|2S|50 H 1S|2S|51 H 1S|2S|52 H 1S|2S|53 H 1S|2S|54 H 1S|2S 1.15948 0.83077 0.82845 0.80224 0.99645 0.99456 0.99466 0.15764 0.16342 0.14379 1.17436 0.81409 0.73300 0.64503 0.96873 0.82183 0.82324 0.24194 0.03716 0.09313 1.17436 0.81409 0.73393 0.64228 0.80209 0.94480 0.86702 0.11519 0.11803 0.13726 1.17437 0.81405 0.73163 0.66634 0.76556 0.96856 0.87959 0.00313 0.25389 0.11462 1.17437 0.81412 0.73528 0.62874 0.97255 0.75198 0.88739 0.21432 0.00363 0.10757 1.17423 0.81424 0.71945 0.64408 0.90771 0.86009 0.91208 0.14554 0.09530 0.17074 1.17423 0.81424 0.71924 0.64554 0.93872 0.84041 0.90100 0.25157 0.03796 0.13436 1.17425 0.81429 0.72130 0.62339 0.89045 0.90783 0.87623 0.11919 0.17113 0.10534 1.17425 0.81416 0.72102 0.63871 0.85606 0.92891 0.88993 0.04458 0.19751 0.13792 1.17428 0.81419 0.72203 0.63661 0.85548 0.92199 0.88574 0.04539 0.20105 0.13356 1.17415 0.81436 0.72022 0.71213 0.94309 0.88786 0.91264 0.21690 0.15762 0.18902 1.17428 0.81419 0.72351 0.62035 0.86061 0.91906 0.88292 0.05201 0.21269 0.14063 1.17428 0.81420 0.72362 0.61751 0.86421 0.91609 0.88260 0.05190 0.21196 0.14143 1.17429 0.81420 0.72365 0.61563 0.86480 0.91545 0.88202 0.05058 0.21046 0.14315 1.17429 0.81421 0.72407 0.61358 0.86617 0.91430 0.88190 0.04792 0.20398 0.14241 1.17430 0.81422 0.72511 0.60738 0.86505 0.91415 0.88118 0.04094 0.19859 0.13957 1.17428 0.81427 0.72461 0.60097 0.86100 0.91572 0.88448 0.04755 0.19472 0.14176 1.17422 0.81434 0.72608 0.67479 0.89110 0.92282 0.90652 0.16669 0.22935 0.19943 0.50659 0.23553 0.50732 0.23142 0.50771 0.22798 0.50719 0.23217 0.50750 0.22630 0.50698 0.23075 0.50655 0.22931 0.50615 0.23761 0.50483 0.23664 0.51218 0.25289 0.51249 0.24725 0.50467 0.23707 0.50909 0.23291 0.51048 0.27011 0.51344 0.26617 0.51333 0.25759 0.51271 0.27696 0.51292 0.27908 0.50176 0.22756 0.51106 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1.17432 0.81424 0.72470 0.61384 0.85704 0.91102 0.88206 0.03962 0.19142 0.14536 1.17431 0.81428 0.72427 0.60874 0.85245 0.91334 0.88396 0.04687 0.19009 0.14812 1.17426 0.81436 0.72473 0.68579 0.88179 0.91584 0.90318 0.16316 0.22508 0.20329 0.51192 0.23918 0.51286 0.22605 0.51319 0.22461 0.51220 0.23264 0.51308 0.22540 0.51411 0.22537 0.51288 0.22375 0.51221 0.23905 0.50780 0.23535 0.51311 0.25262 0.51344 0.24548 0.50784 0.23577 0.51170 0.22805 0.51121 0.27490 0.51304 0.26326 0.51390 0.26206 0.51225 0.28545 0.51255 0.27835 0.50282 0.22936 0.50943 0.24661 0.50969 0.24493 0.51316 0.28153 0.51312 0.28589 0.51335 0.28804 0.51337 0.28436 0.51346 0.29078 0.51348 0.28858 0.51342 0.29284 0.51342 0.29455 0.51336 0.29725 0.51336 0.29640 0.51399 0.28964 0.51400 0.29017 0.51074 0.27867 0.51088 0.26696 0.51074 0.27898 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 N C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.100261 -0.338256 -0.349132 -0.352402 -0.284742 -0.438363 -0.442343 -0.401362 -0.412052 -0.377190 -0.707483 -0.391596 -0.387083 -0.384256 -0.373956 -0.353617 -0.356447 -0.691484 0.248897 0.261088 0.262199 0.255159 0.261515 0.260521 0.263374 0.248739 0.256852 0.234271 0.241082 0.256387 0.260257 0.213889 0.223701 0.224046 0.202298 0.209098 0.267812 0.243961 0.245384 0.205307 0.200990 0.198605 0.202265 0.195755 0.197945 0.193740 0.192035 0.189387 0.190235 0.196368 0.195830 0.210587 0.222167 0.210276 1.00000 -6.24810110e+00 5.35484654e-01 -2.69483754e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -15.8811 1.3611 -0.6850 15.9540 -32.0976 -99.7695 -107.7609 -3.3487 2.4371 -0.5538 47.7783 -19.8935 -27.8849 -3.3487 2.4371 -0.5538 -355.5641 11.0571 -2.7910 -68.4198 -1.9665 3.7116 -49.1804 -1.0695 -5.5350 6.0929 -14079.4664 -1027.1131 -549.1479 19.9305 10.0187 -15.9633 22.9648 -28.1875 51.7379 -2639.4417 -2658.9319 -263.6332 7.0423 5.0573 6.0226 0 -722.9195132 5.289E-9 8.612E-6 35.5220311,-14.7903079,-20.7317232,-2.4896692,1.8119473,-0.4117335 C01 [X(C17H36N1)] -6.3600265 0.5082201 -0.2660136 @ 0.000050090 0.000017261 0.000021610 -0.000008809 -0.000040431 -0.000004344 0.000001414 -0.000008318 0.000016816 0.000004563 -0.000006274 0.000004371 0.000002980 -0.000008817 0.000001370 0.000000496 0.000019613 -0.000000788 -0.000013463 0.000003305 -0.000002875 -0.000004430 0.000019409 0.000014987 -0.000008497 -0.000000834 -0.000005152 0.000013567 -0.000001570 0.000000408 -0.000001971 0.000017584 -0.000001221 -0.000007443 -0.000001263 -0.000006140 0.000009391 -0.000006494 0.000001934 0.000002191 -0.000002485 -0.000005747 -0.000003959 -0.000007312 -0.000000387 0.000001702 -0.000004286 -0.000009716 -0.000008967 -0.000006194 -0.000002466 -0.000012401 -0.000008833 -0.000014561 -0.000001897 0.000009130 0.000004298 0.000002019 0.000002199 0.000001373 -0.000003873 -0.000002663 0.000001768 -0.000003743 0.000003709 0.000005336 0.000009683 -0.000003728 0.000005636 0.000020242 0.000017156 -0.000013834 0.000004783 0.000000026 -0.000000692 -0.000003348 0.000006801 -0.000005495 -0.000009303 0.000000983 0.000011271 0.000000375 0.000000771 -0.000001553 -0.000016117 0.000012095 0.000015674 0.000001819 0.000002024 0.000003346 0.000004528 0.000003996 0.000005309 -0.000003220 0.000004208 0.000005873 -0.000006924 -0.000007237 0.000001410 -0.000002757 0.000003568 -0.000001896 0.000000978 0.000005408 0.000002214 -0.000004674 0.000000341 0.000001952 -0.000002291 -0.000002421 0.000001221 0.000004015 -0.000001836 -0.000008188 0.000001192 0.000001304 -0.000001007 -0.000002586 -0.000003054 -0.000000739 0.000003638 0.000002992 -0.000004067 0.000002580 0.000005118 0.000005861 -0.000001948 -0.000003592 -0.000002360 -0.000000324 0.000004817 -0.000005465 -0.000002793 -0.000006072 -0.000003520 0.000000578 -0.000006325 -0.000003065 0.000003125 0.000004567 0.000004163 -0.000003284 0.000004009 -0.000008007 -0.000003436 -0.000007978 -0.000005373 0.000004038 -0.000006658 -0.000003989 0.000003444 0.000001009 -0.000000069 -0.000004286 -0.000011272 -0.000008098 -0.000003953 -0.000008505 0.000000410 -0.000002731 0.000001052 -0.000007800 218.1885999999999 AuxInfo=1/0/N:18,11,17,5,16,15,14,13,12,10,8,9,6,7,4,2,3,1/E:(13,14)(16,17)/CRV:18.4/rA:54N4CCCCCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;s1;s2;s3;s6s7;s4;s9;s5;s10;s12;s13;s14;s15;s16;s17;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2033 CBGUSER 000211632 EM64L-G09RevD.01 19-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 156 C1[X(C17H36N)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 218.1885999999999 1 1 AuxInfo=1/0/N:18,11,17,5,16,15,14,13,12,10,8,9,6,7,4,2,3,1/E:(13,14)(16,17)/CRV:18.4/rA:54N4CCCCCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;s1;s2;s3;s6s7;s4;s9;s5;s10;s12;s13;s14;s15;s16;s17;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-11608.inp" -scrdir="/scratch/" chk=000211632-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 000211632 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 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000576 0.000104 0.063362 0.023512 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -4.909421e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1338.4542689607 252 576 252 72 72 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 54 54 54 1.00e+00 60 F C17H36N(1+) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 218.1885999999999 AuxInfo=1/0/N:18,11,17,5,16,15,14,13,12,10,8,9,6,7,4,2,3,1/E:(13,14)(16,17)/CRV:18.4/rA:54N4CCCCCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;s1;s2;s3;s6s7;s4;s9;s5;s10;s12;s13;s14;s15;s16;s17;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.9977660 0.0851463 0.0820375 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= 16290 NPrTT= 79092 LenC2= 12595 LenP2D= 38733. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 252 RedAO= T EigKep= 1.13D-03 NBF= 252 NBsUse= 252 1.00D-06 EigRej= -1.00D+00 NBFU= 252 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= 236 237 237 237 237 MxSgAt= 54 MxSgA2= 54. 1 Closed 1 0 1 -722.444969099724 -722.571811674986 -0.126842575262 -722.899250451346 -0.327438776359 -722.910593767141 -0.011343315796 -722.918975161137 -0.008381393996 -722.919062462078 -0.000087300941 -722.919074068251 -0.000011606173 -722.919352215226 -0.000278146975 -722.919352703031 -0.000000487806 -722.919352700236 0.000000002795 -722.919352761005 -0.000000060769 -722.919352761458 -0.000000000453 -722.919352761570 -0.000000000112 -722.919352761569 0.000000000001 -722.919352762 14 7.187732094421e+02 -4.333484708669e+03 1.553337877504e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=516429019. IVT= 212626 IEndB= 212626 NGot= 939524096 MDV= 431192090 LenX= 431192090 LenY= 431128145 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 31878 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 54. Will process 55 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=1111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523300 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=516232025. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 31878 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 165 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 162 vectors produced by pass 0 Test12= 1.30D-14 1.00D-09 XBig12= 1.58D+02 1.80D+00. AX will form 162 AO Fock derivatives at one time. 162 vectors produced by pass 1 Test12= 1.30D-14 1.00D-09 XBig12= 1.26D+01 4.66D-01. 162 vectors produced by pass 2 Test12= 1.30D-14 1.00D-09 XBig12= 2.24D-02 1.19D-02. 161 vectors produced by pass 3 Test12= 1.30D-14 1.00D-09 XBig12= 2.35D-06 1.12D-04. 53 vectors produced by pass 4 Test12= 1.30D-14 1.00D-09 XBig12= 9.71D-11 6.72D-07. 3 vectors produced by pass 5 Test12= 1.30D-14 1.00D-09 XBig12= 3.13D-15 5.26D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 703 with 165 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 187.50 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 231.125 -3.767 171.997 -2.148 0.334 159.387 289.713 -0.420 280.376 0.354 -0.623 274.144 (Enter /mnt/data/applications/G09/g09/l716.exe) PT4084.400S 2017-11-19T11:13:56.000+01:00 -14.26141 -10.09639 -10.09375 -10.09323 -10.08823 -10.04155 -10.04135 -10.03483 -10.03442 -10.02987 -10.00796 -9.98468 -9.96770 -9.95527 -9.94551 -9.93802 -9.93502 -9.92224 -1.06243 -0.88407 -0.86215 -0.84988 -0.83455 -0.80679 -0.77950 -0.75578 -0.74645 -0.73085 -0.71743 -0.69312 -0.67415 -0.64766 -0.64153 -0.62244 -0.60821 -0.59580 -0.58027 -0.57995 -0.57421 -0.56155 -0.55171 -0.53807 -0.53381 -0.52458 -0.50531 -0.50215 -0.49968 -0.49277 -0.48377 -0.47861 -0.47464 -0.46410 -0.46176 -0.45829 -0.45662 -0.43733 -0.43455 -0.42921 -0.42620 -0.42557 -0.42140 -0.40897 -0.40635 -0.38379 -0.38207 -0.37803 -0.36008 -0.35400 -0.33942 -0.33223 -0.32334 -0.32022 -0.11090 -0.07996 -0.07447 -0.06665 -0.06522 -0.06017 -0.05215 -0.04925 -0.02769 -0.02228 -0.02062 -0.01403 -0.01107 0.00260 0.00547 0.01173 0.01661 0.02356 0.02505 0.03085 0.03342 0.03846 0.04141 0.04247 0.04944 0.05468 0.05566 0.06247 0.06543 0.07083 0.07639 0.07948 0.08089 0.08637 0.08785 0.09033 0.09353 0.10156 0.10404 0.10869 0.10942 0.11250 0.11583 0.11984 0.12504 0.12558 0.13204 0.13403 0.14142 0.14607 0.15105 0.15361 0.15625 0.16080 0.16871 0.17242 0.18347 0.18392 0.18621 0.19056 0.19461 0.20037 0.20648 0.21005 0.21626 0.21884 0.23080 0.23394 0.23568 0.23922 0.24644 0.25528 0.25985 0.26757 0.27460 0.27874 0.29071 0.29694 0.30628 0.31318 0.31503 0.31921 0.32749 0.34472 0.34685 0.34820 0.35282 0.36623 0.37866 0.38861 0.39708 0.40434 0.40592 0.42760 0.43566 0.44390 0.45842 0.46055 0.46852 0.47724 0.49097 0.51471 0.53284 0.55549 0.63137 0.64638 0.67968 0.71732 0.72899 0.74809 0.76251 0.77925 0.79382 0.81047 0.82797 0.83452 0.84208 0.85342 0.86556 0.87256 0.88562 0.89030 0.89629 0.90187 0.90767 0.92427 0.93732 0.95052 0.95204 0.95292 0.96399 0.97806 0.98208 0.99529 1.00222 1.02616 1.02858 1.04119 1.04470 1.05254 1.05696 1.06670 1.06982 1.08541 1.09077 1.09922 1.10640 1.10944 1.11258 1.13048 1.13893 1.15201 1.19013 1.22285 1.24191 1.26016 1.27477 1.29853 1.31604 1.37240 1.45928 1.49147 22.30637 22.39183 22.40913 22.42681 22.44578 22.46810 22.48685 22.49041 22.51527 22.51977 22.53215 22.54401 22.56401 22.58242 22.60362 22.62081 22.62955 31.33438 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 N C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.100316 -0.338320 -0.348909 -0.353080 -0.284442 -0.438013 -0.441954 -0.401673 -0.411829 -0.377116 -0.707569 -0.391644 -0.387021 -0.384293 -0.373940 -0.353647 -0.356380 -0.691551 0.248890 0.261135 0.262155 0.255044 0.261596 0.260627 0.263340 0.248664 0.256810 0.234219 0.240980 0.256337 0.260242 0.213879 0.223695 0.224032 0.202273 0.209080 0.267820 0.243963 0.245392 0.205309 0.200997 0.198592 0.202256 0.195763 0.197952 0.193738 0.192034 0.189395 0.190245 0.196361 0.195821 0.210599 0.222174 0.210290 1.00000 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 N C C C C C C C C C C C C C C C C C -0.100316 0.171705 0.168290 0.169142 0.227562 0.053017 0.055362 0.072448 0.035898 0.034237 0.049606 0.014662 0.013826 0.009422 0.011832 0.025993 0.035802 -0.048488 1.00000 6.36201805e+00 5.23106179e-01 1.66941159e-01 2.31124815e+02 -3.76687754e+00 1.71996798e+02 -2.14810717e+00 3.34240076e-01 1.59386524e+02 -24.1468 -3.3324 -0.0010 -0.0004 0.0018 3.5903 10.6253 19.5710 32.0328 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 5.5658 19.3300 31.9958 43.7918 61.5975 77.2584 87.5194 94.0668 109.4683 121.9171 138.7551 148.1389 154.1013 155.3365 168.1286 211.3280 231.1478 236.7306 271.4678 288.6967 301.8973 321.9396 347.9936 360.2453 380.6948 428.5354 442.2083 462.8840 475.0889 487.7330 515.3861 555.5808 688.7788 721.3371 724.2846 732.7148 748.8124 768.6147 784.9419 791.7346 815.0397 832.9338 847.4655 865.6505 885.2204 889.7771 913.2189 919.1009 932.1821 969.3988 986.8725 987.9329 1000.8760 1002.4697 1027.2509 1030.6693 1041.5801 1047.7744 1054.5267 1067.2572 1076.0935 1079.6435 1085.2843 1095.0974 1113.0695 1120.8516 1128.5345 1159.3389 1174.4118 1177.2162 1188.1812 1200.9871 1213.6412 1222.6259 1247.2459 1252.4548 1262.2997 1274.4018 1277.7840 1280.7105 1281.9507 1285.7935 1291.9720 1297.5628 1300.9104 1309.0677 1312.0051 1328.4247 1334.8947 1337.0798 1344.5130 1348.7267 1350.3590 1354.2110 1355.9587 1357.2445 1369.2139 1371.6365 1390.9858 1395.4196 1412.1136 1457.8753 1458.9972 1459.9786 1462.3721 1463.7835 1464.7572 1466.4001 1468.7319 1473.1819 1473.8004 1474.8670 1478.2438 1479.0708 1481.1467 1483.6565 1486.4442 1488.3095 1492.4636 1498.2140 2951.0427 2951.8292 2954.4725 2957.3339 2961.5181 2966.9645 2969.4805 2974.9402 2986.0893 2988.6977 2991.7406 2993.0904 2999.2357 3006.3101 3007.4777 3008.1861 3008.9498 3016.4096 3020.8111 3022.3544 3030.6270 3032.8458 3037.3742 3043.0610 3054.9700 3061.2748 3063.0105 3070.8281 3076.3653 3077.1556 3088.0009 3096.2443 3099.5378 3103.9163 3110.1636 3117.7683 2.2792 2.3209 3.4207 3.3628 1.5923 3.2466 3.1501 2.1937 1.9082 2.6288 1.8517 2.4939 2.4256 2.2511 2.7906 2.7421 1.1120 1.6035 1.7222 2.3709 2.7459 2.2827 2.9104 1.8577 3.0849 2.9181 2.5520 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