Gaussian 09 GINC-KIMIK2030 CBGUSER 000203370 EM64L-G09RevD.01 6-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 194.16719999999992 0 1 AuxInfo=1/0/N:16,15,13,8,14,6,7,11,12,5,3,4,9,10,2,1/E:(6,7)(8,9)(11,12)(13,14)/rA:45NCCCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s2;s2;s2;s3;s4;s6s7;s1;s1;s9;s10;s5;s11s12;s13;s15;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-10142.inp" -scrdir="/scratch/" chk=000203370.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 000203370 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 14 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 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 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 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 (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 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 15 15 15 16 16 16 2 9 10 3 4 5 6 17 18 7 19 20 13 21 22 8 23 24 8 25 26 27 28 11 29 30 12 31 32 14 33 34 14 35 36 15 37 38 39 40 16 41 42 43 44 45 1.5121 1.501 1.5011 1.5596 1.5545 1.556 1.5327 1.1064 1.1043 1.532 1.108 1.1095 1.5334 1.108 1.1071 1.5341 1.1064 1.1074 1.5339 1.1078 1.1062 1.1055 1.1067 1.5394 1.112 1.1112 1.5386 1.1117 1.1141 1.5338 1.1085 1.1042 1.5339 1.1042 1.1085 1.5347 1.1075 1.1091 1.106 1.1052 1.5275 1.1072 1.1072 1.0961 1.0959 1.0952 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 9 1 1 1 3 3 4 2 2 2 6 6 17 2 2 2 7 7 19 2 2 2 13 13 21 3 3 3 8 8 23 4 4 4 8 8 25 6 6 6 7 7 27 1 1 1 11 11 29 1 1 1 12 12 31 9 9 9 14 14 33 10 10 10 14 14 35 5 5 5 15 15 37 11 11 11 12 12 39 13 13 13 16 16 41 15 15 15 43 43 44 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 9 10 10 3 4 5 4 5 5 6 17 18 17 18 18 7 19 20 19 20 20 13 21 22 21 22 22 8 23 24 23 24 24 8 25 26 25 26 26 7 27 28 27 28 28 11 29 30 29 30 30 12 31 32 31 32 32 14 33 34 33 34 34 14 35 36 35 36 36 15 37 38 37 38 38 12 39 40 39 40 40 16 41 42 41 42 42 43 44 45 44 45 45 113.7919 114.0857 109.1613 111.7493 107.7954 108.9004 109.5146 109.0394 109.8205 112.9104 109.1851 109.9513 109.0526 109.6078 105.8867 112.6463 109.0607 109.8822 110.1574 109.3126 105.537 113.8244 108.2767 109.6625 109.57 109.5743 105.6008 111.5384 109.6092 109.9371 109.9062 109.7585 105.9374 111.458 109.9061 109.5628 109.8747 109.9779 105.9106 110.8948 110.0402 109.818 110.0706 109.8083 106.0968 109.3961 108.8876 112.5419 109.1877 109.7871 106.9644 109.4324 112.5893 108.6454 109.8739 109.4089 106.8155 111.09 109.1653 109.7091 109.5632 110.5947 106.6058 110.9999 109.7361 109.2139 110.6039 109.5536 106.6261 111.4735 109.8818 109.8799 110.0847 110.2445 105.0859 109.8106 110.1587 110.2223 110.1588 110.2191 106.2174 111.6269 109.9601 109.8976 109.6863 109.6499 105.8565 111.4887 111.5381 111.2684 107.2666 107.5305 107.5278 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 9 9 10 10 10 2 2 2 10 10 10 2 2 2 9 9 9 1 1 1 4 4 4 5 5 5 1 1 1 3 3 3 5 5 5 1 1 1 3 3 3 4 4 4 2 2 2 17 17 17 18 18 18 2 2 2 19 19 19 20 20 20 2 2 2 21 21 21 22 22 22 3 3 3 23 23 23 24 24 24 4 4 4 25 25 25 26 26 26 1 1 1 29 29 29 30 30 30 1 1 1 31 31 31 32 32 32 9 9 9 33 33 33 34 34 34 10 10 10 35 35 35 36 36 36 5 5 5 37 37 37 38 38 38 13 13 13 41 41 41 42 42 42 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 2 2 2 2 2 2 2 2 2 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 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 15 15 15 15 15 15 15 15 15 2 2 2 2 2 2 9 9 9 9 9 9 10 10 10 10 10 10 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 13 13 13 13 13 13 13 13 13 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 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 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 3 4 5 3 4 5 11 29 30 11 29 30 12 31 32 12 31 32 6 17 18 6 17 18 6 17 18 7 19 20 7 19 20 7 19 20 13 21 22 13 21 22 13 21 22 8 23 24 8 23 24 8 23 24 8 25 26 8 25 26 8 25 26 15 37 38 15 37 38 15 37 38 7 27 28 7 27 28 7 27 28 6 27 28 6 27 28 6 27 28 14 33 34 14 33 34 14 33 34 14 35 36 14 35 36 14 35 36 12 39 40 12 39 40 12 39 40 11 39 40 11 39 40 11 39 40 16 41 42 16 41 42 16 41 42 43 44 45 43 44 45 43 44 45 63.9481 -175.6692 -56.5713 -62.2094 58.1733 177.2712 168.6003 49.3433 -69.0748 -62.691 178.0521 59.634 -168.6361 68.8696 -49.2338 62.8184 -59.6759 -177.7793 171.9584 50.4728 -65.2899 52.5861 -68.8995 175.3378 -67.6035 170.9109 55.1482 -174.813 62.5579 -52.676 -53.0343 -175.6635 69.1027 66.677 -55.9521 -171.1859 -56.06 -178.1631 67.0801 -178.2335 59.6634 -55.0934 61.7656 -60.3376 -175.0943 -54.8147 -176.7654 67.1752 66.7459 -55.2049 -171.2643 -177.7577 60.2916 -55.7679 55.8849 -66.1767 177.8409 177.8965 55.8349 -60.1475 -66.5729 171.3655 55.3831 179.0633 -58.615 56.5399 -59.5502 62.7715 177.9264 55.8751 178.1967 -66.6483 55.5418 177.5649 -66.0013 177.3209 -60.656 55.7778 -66.551 55.4721 171.9059 -56.0949 -178.1002 65.4539 65.9848 -56.0206 -172.4664 -177.8106 60.1841 -56.2618 58.7148 -62.2148 -178.695 177.7861 56.8565 -59.6236 -65.2439 173.8265 57.3464 -58.873 178.5672 62.0194 65.2277 -57.3321 -173.88 -177.8035 59.6367 -56.9111 -54.0987 67.398 -175.7117 66.5965 -171.9068 -55.0166 -176.1755 -54.6788 62.2115 54.1475 -67.3492 175.7624 176.2032 54.7065 -62.1818 -66.5443 171.959 55.0706 179.6346 57.6609 -58.4812 57.4298 -64.5439 179.314 -58.0517 179.9746 63.8325 59.516 -60.3726 179.5567 -178.3526 61.7587 -58.312 -62.511 177.6004 57.5297 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 270 270 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 45 45 45 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= 11935 NPrTT= 58393 LenC2= 11193 LenP2D= 36259. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 218 RedAO= T EigKep= 1.53D-03 NBF= 218 NBsUse= 218 1.00D-06 EigRej= -1.00D+00 NBFU= 218 Using GEDIIS/GDIIS optimizer. local minimum Step number 8 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00275 0.00304 0.00328 0.00401 0.00430 0.00474 0.00494 0.00525 0.00588 0.00732 0.00770 0.01337 0.01746 0.02065 0.02129 0.02819 0.03328 0.03417 0.03486 0.03527 0.03904 0.03956 0.04127 0.04273 0.04494 0.04604 0.04718 0.04750 0.04801 0.04812 0.04837 0.04924 0.04979 0.05232 0.05415 0.05467 0.05509 0.05575 0.05647 0.05829 0.05880 0.06078 0.06314 0.06642 0.06914 0.07809 0.07963 0.08029 0.08040 0.08093 0.08173 0.08191 0.08309 0.08344 0.08400 0.08467 0.08600 0.08714 0.08903 0.09031 0.09155 0.10222 0.11926 0.12026 0.12095 0.12180 0.12244 0.12402 0.12745 0.14045 0.15059 0.15840 0.15963 0.15999 0.16050 0.16516 0.16768 0.19592 0.21075 0.21782 0.21915 0.23227 0.24280 0.25433 0.26157 0.26923 0.27412 0.27875 0.28098 0.28462 0.28617 0.28819 0.28865 0.29046 0.29165 0.29563 0.30044 0.31154 0.31909 0.32051 0.32112 0.32380 0.32473 0.32549 0.32733 0.32762 0.32788 0.32806 0.32830 0.32854 0.32875 0.32895 0.32925 0.32950 0.32982 0.33002 0.33013 0.33023 0.33091 0.33144 0.33186 0.33214 0.33265 0.33418 0.34075 0.34131 0.34195 0.36051 0.36591 RFO step: Lambda=-8.05676217D-08. 1 2 3 0.00164379 0.00000151 0.00000000 0.00000104 0.00000028 0.00000028 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 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 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-3.09414 1.06092 -0.97055 0.99764 -1.13508 3.11143 -3.12209 1.02837 -1.00830 -1.10109 3.04937 1.01270 3.08366 -1.08156 0.94191 -1.06523 1.05274 3.07620 0.91799 3.03596 -1.22376 0.93491 3.08167 -1.15973 3.05816 -1.07827 0.96352 -1.19394 0.95282 2.99461 -0.95696 -3.10186 1.14041 1.18719 -0.95771 -2.99862 -3.06182 1.07647 -0.96444 1.01325 -1.08880 -3.13569 3.12158 1.01952 -1.02736 -1.13312 3.04801 1.00113 -1.00740 3.14071 1.09590 1.14109 -0.99399 -3.03880 -3.11530 1.03281 -1.01200 -0.92646 1.16503 -3.06504 1.16551 -3.02619 -0.97307 -3.04643 -0.95494 1.09817 0.92556 -1.16488 3.06467 3.04516 0.95472 -1.09891 -1.16654 3.02620 0.97257 3.12032 0.98836 -1.03275 0.99281 -1.13916 3.12291 -1.02696 3.12426 1.10315 1.03379 -1.05014 3.13403 -3.11731 1.08195 -1.01707 -1.09355 3.10570 1.00669 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000072 0.000011 0.008476 0.001644 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.837525e-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 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 15 15 15 16 16 16 2 9 10 3 4 5 6 17 18 7 19 20 13 21 22 8 23 24 8 25 26 27 28 11 29 30 12 31 32 14 33 34 14 35 36 15 37 38 39 40 16 41 42 43 44 45 1.5197 1.4879 1.4864 1.569 1.5619 1.5659 1.5504 1.1099 1.1081 1.5485 1.1058 1.1067 1.5449 1.1054 1.1092 1.5472 1.1082 1.1079 1.5484 1.1076 1.1079 1.1075 1.1103 1.545 1.1018 1.1215 1.5459 1.1227 1.101 1.5439 1.1077 1.1079 1.5437 1.1079 1.1074 1.5461 1.1088 1.1065 1.1102 1.1068 1.5443 1.11 1.1099 1.1064 1.1066 1.1058 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 2 2 9 1 1 1 3 3 4 2 2 2 6 6 17 2 2 2 7 7 19 2 2 2 13 13 21 3 3 3 8 8 23 4 4 4 8 8 25 6 6 6 7 7 27 1 1 1 11 11 29 1 1 1 12 12 31 9 9 9 14 14 33 10 10 10 14 14 35 5 5 5 15 15 37 11 11 11 12 12 39 13 13 13 16 16 41 15 15 15 43 43 44 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 9 10 10 3 4 5 4 5 5 6 17 18 17 18 18 7 19 20 19 20 20 13 21 22 21 22 22 8 23 24 23 24 24 8 25 26 25 26 26 7 27 28 27 28 28 11 29 30 29 30 30 12 31 32 31 32 32 14 33 34 33 34 34 14 35 36 35 36 36 15 37 38 37 38 38 12 39 40 39 40 40 16 41 42 41 42 42 43 44 45 44 45 45 115.2991 117.3205 109.3117 111.9288 109.4747 108.523 107.9447 109.4716 109.4738 113.7891 108.2938 109.5997 108.4334 109.6235 106.8557 113.4613 109.4861 109.4011 111.2149 106.2633 106.7406 116.0066 108.4443 109.3923 108.4752 109.1475 104.7804 111.6665 109.4316 109.9576 109.9151 109.4294 106.2965 110.8297 110.9063 109.0431 109.7732 109.9068 106.2751 111.3563 110.2803 109.0242 110.4626 108.7647 106.8228 111.0694 109.61 111.6492 108.9065 108.3365 107.1517 110.9227 111.8615 109.931 108.2434 108.4031 107.3468 110.8263 108.6086 109.3155 109.5916 110.7045 107.7162 111.1164 109.1543 108.482 110.666 109.5714 107.7631 112.3354 109.8415 109.5445 108.8784 110.1187 105.9185 109.584 109.2822 110.8137 109.371 110.7664 106.9701 112.8752 109.4533 109.2108 109.4444 109.4958 106.1376 110.9017 110.8898 111.6667 107.5311 107.8649 107.8161 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 9 9 9 10 10 10 2 2 2 10 10 10 2 2 2 9 9 9 1 1 1 4 4 4 5 5 5 1 1 1 3 3 3 5 5 5 1 1 1 3 3 3 4 4 4 2 2 2 17 17 17 18 18 18 2 2 2 19 19 19 20 20 20 2 2 2 21 21 21 22 22 22 3 3 3 23 23 23 24 24 24 4 4 4 25 25 25 26 26 26 1 1 1 29 29 29 30 30 30 1 1 1 31 31 31 32 32 32 9 9 9 33 33 33 34 34 34 10 10 10 35 35 35 36 36 36 5 5 5 37 37 37 38 38 38 13 13 13 41 41 41 42 42 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 2 2 2 2 2 2 2 2 2 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 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 15 15 15 15 15 15 15 15 2 2 2 2 2 2 9 9 9 9 9 9 10 10 10 10 10 10 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 13 13 13 13 13 13 13 13 13 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 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 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 3 4 5 3 4 5 11 29 30 11 29 30 12 31 32 12 31 32 6 17 18 6 17 18 6 17 18 7 19 20 7 19 20 7 19 20 13 21 22 13 21 22 13 21 22 8 23 24 8 23 24 8 23 24 8 25 26 8 25 26 8 25 26 15 37 38 15 37 38 15 37 38 7 27 28 7 27 28 7 27 28 6 27 28 6 27 28 6 27 28 14 33 34 14 33 34 14 33 34 14 35 36 14 35 36 14 35 36 12 39 40 12 39 40 12 39 40 11 39 40 11 39 40 11 39 40 16 41 42 16 41 42 16 41 42 43 44 45 43 44 45 43 44 63.787 -176.5666 -57.1338 -67.2007 52.4457 171.8785 164.0327 43.6431 -74.9271 -61.2538 178.3566 59.7863 -165.3607 73.6743 -45.483 60.9537 -60.0113 -179.1686 173.8021 53.1587 -63.0664 53.2616 -67.3818 176.3931 -65.8283 173.5283 57.3032 -176.9172 58.1918 -58.459 -54.8514 -179.7424 63.6068 64.2372 -60.6538 -177.3046 -52.1205 -174.424 71.8413 -174.5464 63.1501 -50.5846 67.3129 -54.9906 -168.7254 -54.1763 -176.1013 67.4963 66.3888 -55.5362 -171.9386 -177.2948 60.7802 -55.6222 57.1266 -65.0677 178.2387 -178.9181 58.8876 -57.806 -63.1266 174.6791 57.9855 176.6226 -62.0363 53.9083 -61.0902 60.2509 176.1955 52.5341 173.8752 -70.1802 53.5779 176.5799 -66.4338 175.224 -61.7741 55.2122 -68.3993 54.6027 171.589 -54.832 -177.7295 65.333 68.0211 -54.8764 -171.8139 -175.4329 61.6696 -55.2679 58.0344 -62.4047 -179.6792 178.8396 58.4006 -58.874 -64.9346 174.6263 57.3518 -57.7458 179.9348 62.7654 65.3314 -56.988 -174.1574 -178.5312 59.1494 -58.02 -53.0535 66.777 -175.5905 66.7994 -173.37 -55.7376 -174.5266 -54.696 62.9364 53.0194 -66.7567 175.5846 174.4585 54.6823 -62.9764 -66.8459 173.3779 55.7192 178.7659 56.6117 -59.1881 56.8751 -65.2792 178.921 -58.8442 179.0016 63.2018 59.248 -60.1505 179.5838 -178.5927 62.0088 -58.2569 -62.6375 177.964 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 194.16719999999992 AuxInfo=1/0/N:16,15,13,8,14,6,7,11,12,5,3,4,9,10,2,1/E:(6,7)(8,9)(11,12)(13,14)/rA:45NCCCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s2;s2;s2;s3;s4;s6s7;s1;s1;s9;s10;s5;s11s12;s13;s15;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.512149 0.000000 2.542951 1.559578 0.000000 2.477885 1.554513 2.543327 0.000000 2.496428 1.556025 2.537084 2.545206 0.000000 3.907979 2.577319 1.532706 2.963926 3.109724 0.000000 3.862749 2.568557 2.960489 1.531997 3.105262 2.526871 0.000000 4.352667 3.007335 2.535600 2.533625 3.709100 1.534137 1.533922 0.000000 1.500963 2.524031 3.082710 3.854017 2.949413 4.537912 5.085521 5.368064 0.000000 1.501110 2.528365 3.070762 2.947654 3.871179 4.424008 4.341158 4.650885 2.446485 0.000000 2.481363 3.851951 4.538275 4.937143 4.260759 6.025301 6.325443 6.739358 1.539363 2.916190 0.000000 2.481393 3.854328 4.529994 4.247584 4.959428 5.937470 5.727119 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8.320454 9.311111 8.119671 4.338267 3.831782 3.838451 4.332970 2.504650 2.567575 2.566403 2.503188 6.483400 5.095884 1.781815 0.000000 5.019636 4.282144 5.228488 4.721982 2.784915 5.315673 4.776998 5.653864 5.273922 6.427713 6.169305 7.220015 2.183021 7.411393 1.110011 2.181319 6.243224 5.323718 4.483644 5.817377 2.564091 3.027849 6.282960 4.585932 3.896039 5.496325 6.008589 6.619572 4.456867 6.024762 7.086636 6.593530 5.740982 6.619687 8.251849 6.912288 2.539938 3.102028 8.030015 8.118775 0.000000 4.551886 4.257807 5.175147 5.167366 2.801457 5.676043 5.635853 6.358620 4.325254 6.022331 5.014982 6.589970 2.179768 6.431701 1.109862 2.181873 6.147711 4.966462 4.985072 6.160881 3.157028 2.521680 6.558548 5.041512 4.986452 6.498884 6.911268 7.215963 3.344223 5.085146 6.630780 6.468937 4.603459 5.245820 7.684535 6.359320 3.090498 2.539414 7.026360 7.059360 1.774473 0.000000 5.217517 5.366917 6.712823 5.851320 4.278485 7.400192 6.589824 7.717856 5.233643 6.443274 5.312904 6.553032 2.836098 6.530073 2.197302 1.106436 7.489525 6.738720 5.198108 6.739613 4.798077 4.465975 8.410611 6.975013 6.036275 7.172687 8.359043 8.440049 4.577083 6.271737 7.342391 6.749065 4.435650 5.688371 7.599456 5.930675 3.138576 2.631851 7.422017 6.842438 3.107472 2.549958 0.000000 5.638061 5.390662 6.757183 5.465313 4.270123 7.127729 5.871852 7.147833 6.049752 6.832305 6.424608 7.197066 2.843020 7.508244 2.197245 1.106560 7.572352 7.009654 4.723542 6.431469 4.429505 4.772733 8.197653 6.651762 5.169640 6.277897 7.627190 7.936895 5.450646 7.062731 7.764553 6.876394 5.619033 6.986207 8.183434 6.531487 2.601683 3.186801 8.389088 7.943175 2.545019 3.107708 1.785013 0.000000 6.371755 6.143964 7.321232 6.587905 4.768491 7.690123 6.953155 8.012141 6.395426 7.720913 6.749391 8.065303 3.540310 8.060175 2.206501 1.105837 8.248397 7.317979 6.037722 7.606962 4.925825 4.880072 8.672833 7.039201 6.159308 7.539344 8.448508 8.893556 5.562067 7.325130 8.541419 7.973170 6.001755 7.048512 9.128043 7.520203 3.808551 3.836086 8.863377 8.475137 2.532169 2.529380 1.788233 1.787777 0.000000 0.4954328 0.4201838 0.2704970 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= 213 213 213 213 213 MxSgAt= 45 MxSgA2= 45. 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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= 11935 NPrTT= 58393 LenC2= 11171 LenP2D= 36111. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 218 RedAO= T EigKep= 1.59D-03 NBF= 218 NBsUse= 218 1.00D-06 EigRej= -1.00D+00 NBFU= 218 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= 213 213 213 213 213 MxSgAt= 45 MxSgA2= 45. 1 Closed 1 0 1 -642.389227252953 -642.511420601355 -0.122193348402 -642.820283103234 -0.308862501879 -642.820172151982 0.000110951252 -642.822709330787 -0.002537178805 -642.822902243219 -0.000192912432 -642.822915179941 -0.000012936722 -642.822644787947 0.000270391994 -642.822645880796 -0.000001092849 -642.822645840584 0.000000040212 -642.822646007615 -0.000000167031 -642.822646009079 -0.000000001465 -642.822646009324 -0.000000000245 -642.822646009280 0.000000000044 -642.822646009293 -0.000000000013 -642.822646009 15 6.395190148586e+02 -3.966965653342e+03 1.446673288837e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=290339704. IVT= 163828 IEndB= 163828 NGot= 939524096 MDV= 654436013 LenX= 654436013 LenY= 654388048 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= 23871 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -5.96855499e-02 2.65614321e-01 -1.81789893e-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 7 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 -0.006507558 0.005691625 -0.006507073 -0.002468381 0.000838283 -0.000412191 -0.003223491 -0.000095181 -0.000457202 -0.001051792 -0.003707278 0.003954300 -0.000141199 0.003709888 0.003215139 0.002411290 0.004809285 -0.006189715 0.004832712 0.000759460 0.005983857 0.005654662 0.004512095 -0.000734908 0.006560663 -0.008309747 0.007576053 0.006679932 -0.007142238 0.009426765 0.000369738 -0.003898493 -0.003432633 -0.001259510 0.002476201 0.004645098 -0.001283157 -0.001419851 -0.001946866 -0.005256566 -0.003164555 0.001332851 0.000294156 0.000565145 0.000609360 0.002707030 -0.004336289 -0.001076870 0.000074169 0.001852267 0.001581448 -0.000309959 -0.001990302 -0.001994058 -0.001700523 0.001537725 -0.000854546 0.006065824 0.001359422 -0.002388842 -0.000936789 -0.002382041 0.000373298 0.001503421 0.000636764 -0.000622587 -0.000122430 0.001072385 -0.001026717 0.000817232 0.000301474 0.000261169 0.000778742 0.000565879 -0.000487542 0.000260699 0.000281995 0.001295965 0.001574048 0.000837991 -0.000307897 -0.002484311 0.000265273 0.000831578 -0.005194520 0.002987244 0.002803657 -0.002381104 0.003670453 -0.001990725 -0.002655068 0.001613128 -0.003622387 -0.006840372 -0.004197425 -0.005795907 0.001199221 0.001533912 0.000262186 -0.001059152 -0.000345235 -0.002805213 -0.001722859 0.002472526 0.000355324 0.001555571 0.000402177 -0.001431178 0.002474776 -0.001697275 -0.000737188 0.000816445 0.000722775 -0.001318850 0.000478564 0.002200063 -0.001860358 -0.001224514 -0.000887228 0.000478528 0.001349235 0.001181992 0.000071493 -0.001344989 0.000138434 -0.001229811 -0.006289966 -0.002277382 0.000605068 0.002623346 0.002467998 0.005886088 0.004376734 -0.005613336 -0.002317965 0.009426765 0.003148298 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -642.827561364421 -642.827570402403 -0.000009037983 -642.827570362817 0.000000039586 -642.827570463944 -0.000000101127 -642.827570466740 -0.000000002796 -642.827570467240 -0.000000000500 -642.827570467255 -0.000000000015 -642.827570467 7 6.391754451287e+02 -3.948176313970e+03 1.437484648638e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=290339704. IVT= 163828 IEndB= 163828 NGot= 939524096 MDV= 654436013 LenX= 654436013 LenY= 654388048 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= 23871 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 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 -13.971480 -9.924229 -9.903170 -9.903037 -9.884291 -9.884192 -9.884112 -9.882165 -9.881388 -9.880978 -9.880691 -9.878856 -9.878701 -9.877547 -9.873483 -9.873383 -0.824224 -0.744278 -0.708316 -0.699895 -0.668200 -0.661323 -0.657924 -0.624909 -0.570199 -0.559209 -0.546099 -0.533746 -0.514594 -0.504981 -0.484740 -0.456741 -0.442051 -0.409863 -0.403564 -0.393584 -0.390393 -0.385569 -0.377974 -0.367552 -0.365603 -0.359579 -0.351637 -0.344063 -0.333824 -0.326783 -0.324212 -0.320937 -0.315507 -0.301512 -0.294794 -0.290338 -0.285919 -0.278541 -0.274253 -0.272779 -0.270887 -0.265671 -0.260333 -0.253534 -0.246842 -0.243321 -0.145887 0.076592 0.079935 0.090382 0.097921 0.105160 0.108769 0.110594 0.113744 0.115593 0.117235 0.121114 0.125081 0.133547 0.136717 0.144085 0.151866 0.152486 0.161966 0.165941 0.168756 0.175093 0.175928 0.181693 0.182967 0.188146 0.191532 0.194496 0.195393 0.202582 0.204364 0.210508 0.214478 0.216143 0.217187 0.223325 0.224703 0.226147 0.234050 0.235432 0.242323 0.245020 0.246860 0.256262 0.258989 0.266482 0.274648 0.285662 0.290898 0.303964 0.305602 0.311903 0.325237 0.328850 0.332643 0.333324 0.340672 0.349012 0.352349 0.358629 0.373916 0.389677 0.392925 0.400396 0.406768 0.414049 0.422167 0.424912 0.434335 0.447200 0.447646 0.457745 0.471788 0.483073 0.492708 0.499083 0.505018 0.513078 0.521494 0.532854 0.552599 0.562945 0.571567 0.583604 0.594141 0.610732 0.646149 0.679742 0.728200 0.744738 0.761804 0.782004 0.792683 0.850301 0.863407 0.887051 0.897506 0.910882 0.926972 0.953533 0.964982 0.980315 0.992530 0.993878 1.011665 1.021133 1.030468 1.046418 1.057751 1.067874 1.085151 1.091653 1.097737 1.107142 1.109899 1.118707 1.132631 1.139032 1.154677 1.164888 1.171804 1.176925 1.186081 1.200689 1.216234 1.223193 1.237810 1.264160 1.270302 1.273895 1.290614 1.320027 1.354464 1.405079 1.412784 1.439141 1.475425 1.492844 1.546232 1.667026 22.467226 22.529162 22.547578 22.603688 22.609566 22.624395 22.633437 22.654558 22.676666 22.686840 22.690778 22.698771 22.707040 22.710747 22.724886 31.622518 22.048683 15.961298 15.957864 15.957969 15.958644 15.958563 15.957600 15.958489 15.958864 15.957514 15.957594 15.956482 15.956857 15.956441 15.957642 15.957664 1.630699 1.311352 1.348196 1.397438 1.403095 1.445611 1.419264 1.414405 1.439223 1.392215 1.398002 1.404061 1.374448 1.226652 1.221072 1.210799 0.958312 0.892618 1.000687 0.987092 1.053105 1.026971 1.046347 1.112970 1.035680 1.037283 1.088112 1.221478 1.207608 1.202031 1.168164 1.153413 1.198415 1.230992 1.103670 1.155769 1.161961 1.172660 1.213223 1.121233 1.253197 1.219283 1.266897 1.413310 1.333256 1.376279 1.721008 1.023471 1.137354 1.146794 1.085325 1.250402 1.047488 1.094046 1.084265 1.067418 1.175378 0.988640 1.156938 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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 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 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 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 H 1S|2S|18 H 1S|2S|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 1.15938 0.83083 0.81411 0.86235 0.89694 1.08031 1.03018 0.07368 0.24491 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-0.378840 -0.361933 -0.402035 -0.399224 -0.376168 -0.402206 -0.349740 -0.702594 0.202915 0.207897 0.223380 0.185411 0.212707 0.194554 0.190837 0.207348 0.206428 0.192753 0.200985 0.186868 0.216563 0.175098 0.160912 0.205666 0.200588 0.186911 0.185907 0.202877 0.195037 0.225718 0.187715 0.210634 0.190203 0.190439 0.211597 0.209708 0.213228 0.00000 -1.82165662e-02 2.63316614e-01 -1.38282171e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.0463 0.6693 -0.3515 0.7574 -101.4585 -103.0096 -102.3402 0.3264 0.2693 1.4774 0.8109 -0.7402 -0.0708 0.3264 0.2693 1.4774 -7.9670 11.5097 1.8677 -7.0952 2.9806 1.2365 -3.4754 2.2047 -0.2570 -0.3568 -2995.7497 -2640.2149 -659.3229 -52.1034 25.1562 -47.0643 13.7362 38.9763 7.2689 -936.2491 -610.2145 -543.1324 1.7507 3.2570 -19.0873 0 -642.8275705 8.128E-9 1.725E-5 0.6029103,-0.550294,-0.0526163,0.2426387,0.2002078,1.0983947 C01 [X(C15H29N1)] -0.0182166 0.2633166 -0.1382822 @ 0.000014762 0.000029355 0.000012464 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0.000009423 0.000007845 0.000012608 0.000003563 0.000002620 0.000002099 0.000006833 -0.000002288 -0.000001979 0.000007662 0.000003525 0.000001772 -0.000009527 0.000013623 -0.000013107 -0.000006722 0.000010099 0.000007251 0.000008480 -0.000000121 0.000001735 0.000008803 0.000004603 -0.000003735 -0.000004846 0.000002229 -0.000016697 0.000002332 -0.000000081 -0.000004868 0.000004344 0.000004703 -0.000004269 0.000008289 -0.000013211 0.000009148 0.000016699 -0.000005830 0.000002169 -0.000006035 0.000002603 0.000003111 -0.000007173 -0.000004205 -0.000005796 -0.000002116 0.000002893 -0.000005095 -0.000003732 0.000002050 -0.000010629 0.000005080 -0.000001760 194.16719999999992 AuxInfo=1/0/N:16,15,13,8,14,6,7,11,12,5,3,4,9,10,2,1/E:(6,7)(8,9)(11,12)(13,14)/rA:45NCCCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s2;s2;s2;s3;s4;s6s7;s1;s1;s9;s10;s5;s11s12;s13;s15;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2022 CBGUSER 000203370 EM64L-G09RevD.01 6-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 129 C1[X(C15H29N)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 194.16719999999992 0 1 AuxInfo=1/0/N:16,15,13,8,14,6,7,11,12,5,3,4,9,10,2,1/E:(6,7)(8,9)(11,12)(13,14)/rA:45NCCCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s2;s2;s2;s3;s4;s6s7;s1;s1;s9;s10;s5;s11s12;s13;s15;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-24206.inp" -scrdir="/scratch/" chk=000203370-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 000203370 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 14 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 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 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 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 (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| 0.000358 0.000097 0.063758 0.025801 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.738636e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1228.6886479480 218 500 218 63 63 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 45 45 45 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 194.16719999999992 AuxInfo=1/0/N:16,15,13,8,14,6,7,11,12,5,3,4,9,10,2,1/E:(6,7)(8,9)(11,12)(13,14)/rA:45NCCCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s2;s2;s2;s3;s4;s6s7;s1;s1;s9;s10;s5;s11s12;s13;s15;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.519733 0.000000 2.559766 1.569018 0.000000 2.516294 1.561875 2.532061 0.000000 2.504757 1.565938 2.559688 2.553891 0.000000 3.950376 2.613089 1.550442 2.976195 3.139428 0.000000 3.917272 2.600632 2.981578 1.548540 3.109150 2.556651 0.000000 4.418883 3.049590 2.563036 2.549681 3.723262 1.547230 1.548427 0.000000 1.487869 2.540852 3.116769 3.885190 2.980764 4.586320 5.135489 5.431711 0.000000 1.486360 2.567557 3.185123 2.992404 3.888132 4.568834 4.442796 4.815497 2.426056 0.000000 2.500705 3.876338 4.602473 4.988181 4.253715 6.096760 6.387076 6.832634 1.544988 2.919995 0.000000 2.498033 3.894369 4.649701 4.301550 4.958037 6.082731 5.823120 6.334239 2.913951 1.545899 2.522759 0.000000 2.996542 2.638283 3.982251 3.187317 1.544929 4.605395 3.902306 4.914522 3.461130 4.358024 4.273588 5.056867 0.000000 2.966328 4.461630 5.065034 5.290347 5.257216 6.601247 6.776888 7.166555 2.542966 2.548001 1.543883 1.543706 5.359038 0.000000 4.413563 3.998943 5.117507 4.597234 2.567609 5.524738 5.007698 5.943192 4.546108 5.833116 5.256983 6.445930 1.546078 6.537907 0.000000 5.380554 5.212429 6.493387 5.602151 3.950192 6.960506 6.095371 7.220028 5.530562 6.686998 5.891981 7.031365 2.575139 7.126675 1.544270 0.000000 2.737034 2.187887 1.109870 2.804866 3.511758 2.173457 3.393530 2.842065 3.382951 2.799320 4.706900 4.287788 4.800555 4.826557 6.063181 7.360909 0.000000 2.834679 2.203652 1.108083 3.501340 2.769344 2.187617 3.986883 3.517718 2.819597 3.598786 4.331514 4.893471 4.204726 4.965150 5.148718 6.574541 1.781253 0.000000 2.739714 2.194192 3.500727 1.105792 2.788189 4.002870 2.204551 3.519490 4.129136 3.254225 4.984650 4.259395 2.835771 5.311810 4.258720 5.001624 3.803447 4.357321 0.000000 2.740917 2.193756 2.784707 1.106688 3.515404 3.328724 2.140704 2.763478 4.164106 2.624210 5.150946 3.957585 4.167482 5.128934 5.635215 6.588779 2.600661 3.808948 1.775533 0.000000 3.454951 2.183908 2.798908 2.726182 1.105423 2.781502 2.677399 3.229153 4.022156 4.716395 5.348716 5.910156 2.165905 6.307972 2.803374 4.228574 3.824631 3.130448 3.061105 3.758545 0.000000 2.841363 2.199044 2.712106 3.508740 1.109157 3.385464 4.033626 4.343161 2.744559 4.267283 4.060796 5.252995 2.177415 5.239327 2.747997 4.209335 3.712672 2.457038 3.838436 4.356523 1.754360 0.000000 4.736470 3.558099 2.185216 3.966060 4.138980 1.108189 3.514686 2.188629 5.212783 5.188329 6.718239 6.697663 5.646224 7.137154 6.511036 7.982479 2.471560 2.523176 5.033232 4.125192 3.803717 4.202703 0.000000 4.337336 2.926189 2.191815 3.431941 2.857322 1.107939 2.865432 2.182180 4.815033 5.231791 6.345051 6.679453 4.301276 7.075748 4.941593 6.425812 3.092069 2.497966 4.300349 4.054248 2.235762 2.976517 1.773322 0.000000 4.297739 2.907898 3.422929 2.202015 2.814732 2.867342 1.107611 2.187424 5.367757 5.107977 6.635287 6.420084 3.471286 7.243420 4.305705 5.398229 4.098779 4.252817 2.554403 3.076938 2.090631 3.735630 3.879989 2.733675 0.000000 4.691595 3.543883 3.977548 2.178263 4.100036 3.514197 1.107857 2.189327 6.023367 5.001514 7.164776 6.295845 4.658590 7.414786 5.755001 6.670289 4.204993 5.028011 2.519099 2.444156 3.673499 5.084012 4.350844 3.875522 1.772547 0.000000 5.479985 4.054797 3.523015 3.514854 4.476756 2.192815 2.196199 1.107523 6.445335 5.922042 7.876050 7.437160 5.627574 8.262571 6.473941 7.745166 3.851927 4.356495 4.371891 3.776322 3.763689 5.055914 2.543733 2.490362 2.501228 2.546578 0.000000 4.589220 3.456503 2.850753 2.821878 4.470629 2.178663 2.176330 1.110280 5.669774 4.634271 6.987162 6.141909 5.631445 7.083064 6.804952 8.036393 2.680341 3.854910 3.820328 2.577272 4.165758 5.082709 2.483558 3.090494 3.091992 2.480643 1.780755 0.000000 2.127920 2.680788 3.295836 4.133136 2.500913 4.570630 5.196283 5.530010 1.101786 3.387343 2.168884 3.919489 2.928006 3.490455 3.730247 4.798040 3.871439 2.845345 4.331529 4.660993 3.526077 1.978426 5.248398 4.539354 5.202045 6.161177 6.447073 5.968090 0.000000 2.168549 2.955894 2.942302 4.350019 3.580426 4.432332 5.473627 5.456106 1.121464 2.703657 2.175970 3.317090 4.376352 2.810747 5.405797 6.511898 3.031368 2.403358 4.821106 4.479579 4.489677 3.180257 4.834578 4.763143 5.800099 6.399279 6.454028 5.593262 1.788962 0.000000 2.170786 2.981218 3.017672 3.550377 4.387644 4.413753 4.809242 4.823183 2.708813 1.122651 3.328872 2.176410 5.137402 2.819311 6.557523 7.548624 2.340275 3.306766 4.074233 3.050415 5.139554 4.596212 4.807153 5.196342 5.553516 5.417301 5.914649 4.504530 3.713084 2.499820 0.000000 2.130051 2.735710 3.422243 2.536664 4.145968 4.555566 3.941302 4.439511 3.389591 1.100980 3.920994 2.162546 4.564120 3.489052 6.102912 6.903572 2.964312 4.113078 2.744078 1.883995 4.807048 4.754551 5.221956 5.297066 4.735512 4.291211 5.518120 4.140791 4.232689 3.712769 1.791521 0.000000 2.756892 4.071676 5.100864 5.016615 4.215511 6.508801 6.429887 7.106288 2.169348 3.340600 1.107661 2.815424 3.835539 2.181129 4.739650 5.127616 5.323044 4.951025 4.775921 5.298712 5.315304 4.161683 7.260323 6.663300 6.572270 7.141744 8.124610 7.343177 2.475649 3.086824 4.025044 4.162761 0.000000 3.450902 4.693143 5.233060 5.943823 4.889372 6.705747 7.268780 7.607949 2.178732 3.915405 1.107928 3.493931 4.942079 2.195582 5.692070 6.314356 5.383544 4.747039 5.993336 6.148681 5.963940 4.464881 7.237284 6.872211 7.451194 8.111780 8.619951 7.802227 2.489756 2.480405 4.132651 4.961450 1.789218 0.000000 3.447273 4.718511 5.303925 4.931924 5.924290 6.683119 6.399508 6.823033 3.908193 2.177452 3.493627 1.107940 6.085600 2.194945 7.510465 8.079650 4.740364 5.609735 4.935183 4.364902 6.817002 6.252019 7.203536 7.398205 7.118451 6.754431 7.918477 6.459334 4.958130 4.118215 2.475450 2.481826 3.841964 4.351969 0.000000 2.754972 4.090507 5.146363 4.296418 4.960670 6.495660 5.839937 6.603141 3.336750 2.168278 2.815359 1.107370 4.734188 2.180496 6.092687 6.465464 4.936732 5.474971 3.969809 4.079236 5.909024 5.386625 7.240891 6.999624 6.344191 6.221163 7.677664 6.499937 4.165591 4.016020 3.085953 2.463754 2.655758 3.841690 1.789528 0.000000 3.371105 2.914301 4.357820 2.876583 2.186143 4.825898 3.503222 4.777698 4.188683 4.514818 4.929523 5.222476 1.108837 5.801138 2.174688 2.787375 5.074537 4.820949 2.229733 3.855332 2.502399 3.095262 5.922120 4.611855 3.072878 4.040400 5.443673 5.454317 3.860670 5.114125 5.393853 4.458538 4.416144 5.730881 6.162615 4.758330 0.000000 2.601598 2.847441 4.258417 3.536404 2.180552 5.184847 4.580350 5.561854 2.885775 3.896518 3.371332 4.301700 1.106469 4.476512 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5.273922 6.427713 6.169304 7.220016 2.183021 7.411393 1.110011 2.181319 6.243225 5.323719 4.483644 5.817377 2.564091 3.027848 6.282960 4.585933 3.896039 5.496325 6.008589 6.619573 4.456867 6.024762 7.086636 6.593530 5.740982 6.619687 8.251849 6.912288 2.539938 3.102028 8.030015 8.118775 0.000000 4.551886 4.257807 5.175147 5.167366 2.801458 5.676043 5.635854 6.358620 4.325254 6.022332 5.014982 6.589971 2.179768 6.431701 1.109862 2.181873 6.147712 4.966463 4.985072 6.160882 3.157029 2.521680 6.558548 5.041512 4.986452 6.498884 6.911268 7.215964 3.344223 5.085146 6.630780 6.468938 4.603459 5.245820 7.684535 6.359320 3.090499 2.539415 7.026360 7.059360 1.774473 0.000000 5.217518 5.366917 6.712823 5.851321 4.278486 7.400192 6.589825 7.717856 5.233643 6.443274 5.312904 6.553032 2.836098 6.530072 2.197302 1.106437 7.489526 6.738721 5.198108 6.739613 4.798078 4.465975 8.410611 6.975013 6.036275 7.172687 8.359043 8.440050 4.577083 6.271737 7.342391 6.749065 4.435650 5.688371 7.599456 5.930675 3.138576 2.631852 7.422017 6.842438 3.107472 2.549958 0.000000 5.638061 5.390662 6.757183 5.465314 4.270124 7.127729 5.871851 7.147833 6.049752 6.832305 6.424608 7.197066 2.843020 7.508244 2.197244 1.106560 7.572352 7.009654 4.723543 6.431469 4.429505 4.772733 8.197653 6.651762 5.169640 6.277896 7.627189 7.936895 5.450645 7.062731 7.764553 6.876394 5.619033 6.986206 8.183434 6.531487 2.601683 3.186802 8.389087 7.943175 2.545019 3.107708 1.785013 0.000000 6.371755 6.143964 7.321232 6.587906 4.768491 7.690123 6.953156 8.012141 6.395426 7.720913 6.749391 8.065304 3.540310 8.060175 2.206500 1.105837 8.248398 7.317979 6.037723 7.606962 4.925825 4.880072 8.672833 7.039201 6.159308 7.539344 8.448508 8.893556 5.562067 7.325130 8.541419 7.973171 6.001755 7.048512 9.128043 7.520203 3.808552 3.836087 8.863377 8.475137 2.532169 2.529380 1.788233 1.787777 0.000000 C15H29N 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 0 194.16719999999992 AuxInfo=1/0/N:16,15,13,8,14,6,7,11,12,5,3,4,9,10,2,1/E:(6,7)(8,9)(11,12)(13,14)/rA:45NCCCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s2;s2;s2;s3;s4;s6s7;s1;s1;s9;s10;s5;s11s12;s13;s15;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4954328 0.4201838 0.2704970 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= 11935 NPrTT= 58393 LenC2= 11171 LenP2D= 36111. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 218 RedAO= T EigKep= 1.59D-03 NBF= 218 NBsUse= 218 1.00D-06 EigRej= -1.00D+00 NBFU= 218 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= 213 213 213 213 213 MxSgAt= 45 MxSgA2= 45. 1 Closed 1 0 1 -642.407188882923 -642.526192993284 -0.119004110361 -642.825039153842 -0.298846160558 -642.824779218670 0.000259935172 -642.827191185105 -0.002411966435 -642.827360791419 -0.000169606314 -642.827371827897 -0.000011036479 -642.827483396971 -0.000111569073 -642.827484086523 -0.000000689552 -642.827484074159 0.000000012363 -642.827484193264 -0.000000119105 -642.827484194560 -0.000000001296 -642.827484194763 -0.000000000203 -642.827484194772 -0.000000000009 -642.827484194784 -0.000000000011 -642.827484195 15 6.391757386280e+02 -3.948176687069e+03 1.437484816298e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=290340076. IVT= 164200 IEndB= 164200 NGot= 939524096 MDV= 654435641 LenX= 654435641 LenY= 654387676 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= 23871 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= 45. Will process 46 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111111111 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= 939523424 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=290188758. 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= 23871 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 138 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 135 vectors produced by pass 0 Test12= 9.77D-15 1.00D-09 XBig12= 1.45D+02 1.80D+00. AX will form 135 AO Fock derivatives at one time. 135 vectors produced by pass 1 Test12= 9.77D-15 1.00D-09 XBig12= 1.28D+01 3.83D-01. 135 vectors produced by pass 2 Test12= 9.77D-15 1.00D-09 XBig12= 2.58D-02 1.26D-02. 134 vectors produced by pass 3 Test12= 9.77D-15 1.00D-09 XBig12= 3.94D-06 1.61D-04. 49 vectors produced by pass 4 Test12= 9.77D-15 1.00D-09 XBig12= 1.92D-10 1.22D-06. 3 vectors produced by pass 5 Test12= 9.77D-15 1.00D-09 XBig12= 1.06D-14 6.94D-09. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 591 with 138 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 163.93 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 179.858 3.926 167.841 -0.559 -1.296 144.094 262.866 -0.790 254.578 -1.427 -2.963 249.793 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3929.600S Mon Nov 6 15:49:43 2017 -13.97141 -9.92423 -9.90316 -9.90303 -9.88429 -9.88419 -9.88411 -9.88216 -9.88139 -9.88097 -9.88070 -9.87886 -9.87871 -9.87756 -9.87349 -9.87339 -0.82421 -0.74428 -0.70832 -0.69989 -0.66820 -0.66133 -0.65793 -0.62491 -0.57020 -0.55921 -0.54610 -0.53375 -0.51459 -0.50498 -0.48474 -0.45674 -0.44205 -0.40987 -0.40356 -0.39358 -0.39039 -0.38557 -0.37797 -0.36755 -0.36560 -0.35958 -0.35163 -0.34406 -0.33382 -0.32678 -0.32422 -0.32094 -0.31551 -0.30151 -0.29480 -0.29034 -0.28592 -0.27854 -0.27425 -0.27278 -0.27089 -0.26567 -0.26033 -0.25353 -0.24684 -0.24332 -0.14585 0.07659 0.07994 0.09038 0.09793 0.10516 0.10877 0.11060 0.11374 0.11560 0.11724 0.12113 0.12507 0.13355 0.13672 0.14408 0.15187 0.15249 0.16197 0.16594 0.16876 0.17509 0.17593 0.18170 0.18297 0.18815 0.19153 0.19449 0.19539 0.20258 0.20436 0.21051 0.21448 0.21615 0.21718 0.22333 0.22470 0.22615 0.23404 0.23542 0.24232 0.24501 0.24686 0.25626 0.25899 0.26648 0.27466 0.28566 0.29090 0.30396 0.30560 0.31190 0.32523 0.32885 0.33264 0.33332 0.34068 0.34901 0.35237 0.35862 0.37392 0.38969 0.39294 0.40039 0.40676 0.41404 0.42217 0.42491 0.43434 0.44721 0.44767 0.45774 0.47179 0.48308 0.49270 0.49910 0.50502 0.51308 0.52149 0.53286 0.55258 0.56293 0.57157 0.58362 0.59414 0.61074 0.64617 0.67975 0.72824 0.74474 0.76179 0.78199 0.79269 0.85033 0.86342 0.88707 0.89755 0.91091 0.92699 0.95353 0.96499 0.98031 0.99254 0.99389 1.01166 1.02114 1.03046 1.04641 1.05775 1.06786 1.08515 1.09165 1.09773 1.10714 1.10990 1.11871 1.13263 1.13903 1.15468 1.16489 1.17181 1.17693 1.18608 1.20068 1.21623 1.22320 1.23781 1.26417 1.27030 1.27390 1.29061 1.32004 1.35447 1.40508 1.41280 1.43914 1.47543 1.49284 1.54626 1.66708 22.46723 22.52916 22.54758 22.60369 22.60957 22.62439 22.63344 22.65456 22.67666 22.68684 22.69078 22.69877 22.70704 22.71074 22.72488 31.62258 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 N 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 -0.174303 0.530035 -0.491672 -0.516422 -0.535234 -0.412685 -0.416620 -0.391249 -0.379038 -0.361937 -0.401984 -0.399393 -0.376024 -0.402033 -0.349865 -0.702501 0.202977 0.207946 0.223381 0.185449 0.212733 0.194553 0.190867 0.207335 0.206392 0.192726 0.200965 0.186850 0.216599 0.175110 0.160953 0.205626 0.200553 0.186882 0.185928 0.202896 0.195054 0.225686 0.187692 0.210598 0.190227 0.190466 0.211577 0.209685 0.213217 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 N C C C C C C C C C C C C C C C -0.174303 0.530035 -0.080749 -0.107592 -0.127948 -0.014483 -0.017502 -0.003434 0.012671 0.004643 -0.014550 -0.010569 0.044716 -0.003743 0.030829 -0.068022 0.00000 -5.54284074e-02 -2.57660976e-01 -1.38743868e-01 1.79857505e+02 3.92616177e+00 1.67841455e+02 -5.58904448e-01 -1.29640071e+00 1.44093554e+02 -15.0094 -12.3409 -9.5687 -0.0004 0.0004 0.0006 23.3466 42.2045 44.8637 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 20.8279 41.9414 44.8399 77.4536 100.3500 114.8563 130.9351 183.8969 212.9466 217.4837 224.0836 252.3828 257.2818 294.6903 303.8133 344.6752 361.9365 372.5398 398.5060 439.5963 446.6102 462.7510 470.8938 504.5051 515.6306 605.9145 684.5772 723.7488 761.7005 775.1918 803.7593 806.3727 821.9566 848.3040 850.8010 857.3058 888.6363 904.1518 910.5922 921.8381 928.4217 949.1028 956.4697 962.2329 1003.6015 1032.9912 1033.8122 1043.5059 1054.0571 1069.4245 1074.8064 1079.1268 1090.1953 1104.7521 1118.2908 1127.3684 1139.2225 1145.4781 1148.3341 1170.1840 1191.3228 1209.4471 1232.5373 1249.0379 1254.7747 1259.4461 1263.7163 1274.5514 1277.4701 1281.2325 1290.2213 1303.1507 1315.9150 1327.0611 1331.0680 1331.8396 1337.9101 1339.7734 1340.7593 1348.5191 1350.2082 1351.3861 1355.0190 1374.9445 1387.4569 1447.3547 1456.3282 1457.3540 1459.3495 1461.4332 1463.1414 1466.4113 1469.0768 1472.7657 1475.0604 1477.1103 1479.4045 1482.9053 1487.3481 1499.5434 2824.1790 2837.5853 2957.0484 2961.0082 2961.4558 2963.7477 2970.1516 2971.5042 2974.0196 2976.7529 2978.3330 2980.7548 2981.9868 2986.6955 3000.1854 3016.9691 3021.8080 3024.9746 3027.8982 3028.3016 3038.0916 3038.7485 3046.7387 3048.6338 3052.9963 3065.8869 3068.1608 3068.7213 3074.3184 2.8631 2.0874 2.0450 3.1072 2.8398 2.5709 2.7501 2.6492 1.9295 1.7084 1.3685 2.3112 3.9084 2.0436 2.6449 2.1610 1.8477 2.2412 2.3068 2.9960 2.9169 2.3187 2.2666 1.6462 3.0074 2.1848 2.9074 1.1016 1.6471 1.4506 1.6292 1.7758 2.0825 1.8568 1.7690 1.8390 1.8734 1.8614 2.0264 1.8649 1.4138 2.1495 1.3454 2.0616 2.1913 2.2462 2.3394 1.8831 1.9276 1.6427 1.8568 1.9835 1.3790 1.9868 2.5074 2.2300 1.6351 1.3009 1.9814 2.4163 1.7494 1.5278 1.7914 1.3096 1.2926 1.2677 1.2665 1.3585 1.2458 1.1087 1.3941 1.4310 1.3929 1.3225 1.3707 1.4245 1.4137 1.4319 1.4497 1.4597 1.4824 1.5289 1.4107 1.3249 1.2164 1.0922 1.0864 1.0816 1.0888 1.0839 1.0854 1.0869 1.0709 1.0844 1.0428 1.0748 1.0812 1.0906 1.0766 1.0836 1.0716 1.0704 1.0588 1.0617 1.0598 1.0617 1.0489 1.0518 1.0634 1.0613 1.0604 1.0619 1.0643 1.0630 1.0968 1.0975 1.0959 1.0954 1.0967 1.1000 1.1028 1.1011 1.1006 1.1024 1.1003 1.0874 1.0991 1.0993 1.0865 0.0007 0.0022 0.0024 0.0110 0.0168 0.0200 0.0278 0.0528 0.0516 0.0476 0.0405 0.0867 0.1524 0.1046 0.1438 0.1513 0.1426 0.1833 0.2158 0.3411 0.3428 0.2925 0.2961 0.2469 0.4711 0.4726 0.8028 0.3400 0.5630 0.5136 0.6201 0.6803 0.8289 0.7873 0.7545 0.7963 0.8716 0.8966 0.9900 0.9337 0.7180 1.1408 0.7252 1.1247 1.3004 1.4122 1.4731 1.2082 1.2618 1.1069 1.2638 1.3609 0.9656 1.4287 1.8475 1.6699 1.2503 1.0057 1.5394 1.9494 1.4629 1.3167 1.6034 1.2038 1.1991 1.1847 1.1916 1.3002 1.1978 1.0724 1.3673 1.4318 1.4211 1.3723 1.4308 1.4887 1.4909 1.5144 1.5355 1.5640 1.5923 1.6451 1.5261 1.4757 1.3797 1.3481 1.3576 1.3534 1.3662 1.3640 1.3691 1.3770 1.3617 1.3858 1.3369 1.3817 1.3942 1.4130 1.4032 1.4356 5.0357 5.0782 5.4549 5.4844 5.4765 5.4944 5.4517 5.4720 5.5418 5.5408 5.5421 5.5586 5.5761 5.5867 5.8165 5.8855 5.8957 5.9054 5.9243 5.9435 5.9974 5.9908 6.0192 6.0369 6.0425 6.0223 6.0961 6.0996 6.0501 0.2778 0.0115 0.0139 0.2206 0.0516 0.0550 0.0496 0.3216 0.3495 0.1570 0.0638 0.2031 0.1610 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