Gaussian 09 GINC-KIMIK2033 CBGUSER 000244319 EM64L-G09RevD.01 24-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 360.19049999999976 0 1 AuxInfo=1/0/N:26,27,24,25,11,12,13,14,15,16,17,20,21,18,19,22,23,9,10,3,4,1,2,7,8,5,6/E:(1,2)(3,4)(6,7)(8,9)(10,11)(12,13)(14,15)(16,17)(18,19)(20,21)(22,23)(24,25)(26,27)/CRV:12.3,13.3,14.3,15.3,16.3,17.3,20.1,21.1,22.1,23.1,24.1,25.1/rA:49O1O1O1O1OOO1O1NNCCCCCCCC3C3C3C3C3C3CCCCHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;;s9s11;s10s11;s9;s10;s14;s15;s1s9;s2s10;s3s16s18;s4s17s19;s5s7s16;s6s8s17;s5;s6;s24;s25;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s17;s24;s24;s25;s25;s26;s26;s26;s27;s27;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-30894.inp" -scrdir="/scratch/" chk=000244319.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 000244319 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 16 16 16 16 16 16 16 16 14 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 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 2 3 4 5 5 6 6 7 8 9 9 9 10 10 10 11 11 11 11 12 12 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 19 24 24 24 25 25 25 26 26 26 27 27 27 18 19 20 21 22 24 23 25 22 23 12 14 18 13 15 19 12 13 28 29 30 31 32 33 16 34 35 17 36 37 20 22 38 21 23 39 20 21 26 40 41 27 42 43 44 45 46 47 48 49 1.2104 1.2104 1.1896 1.1896 1.3528 1.4826 1.3528 1.4826 1.2129 1.2129 1.4769 1.4903 1.3924 1.4769 1.4903 1.3924 1.5357 1.5357 1.1107 1.1107 1.1154 1.1248 1.1153 1.1248 1.5492 1.1107 1.1138 1.5492 1.1139 1.1107 1.5395 1.5185 1.1169 1.5395 1.5185 1.1169 1.559 1.559 1.5102 1.1088 1.1025 1.5102 1.1088 1.1024 1.1019 1.0973 1.097 1.1019 1.0973 1.097 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 22 23 12 12 14 13 13 15 12 12 12 13 13 28 9 9 9 11 11 30 10 10 10 11 11 32 9 9 9 16 16 34 10 10 10 17 17 36 14 14 14 20 20 22 15 15 15 21 21 23 1 1 9 2 2 10 3 3 16 4 4 17 5 5 7 6 6 8 5 5 5 26 26 40 6 6 6 27 27 42 24 24 24 44 44 45 25 25 25 47 47 48 5 6 9 9 9 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 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 24 24 24 25 25 25 25 25 25 26 26 26 26 26 26 27 27 27 27 27 27 24 25 14 18 18 15 19 19 13 28 29 28 29 29 11 30 31 30 31 31 11 32 33 32 33 33 16 34 35 34 35 35 17 36 37 36 37 37 20 22 38 22 38 38 21 23 39 23 39 39 9 20 20 10 21 21 16 18 18 17 19 19 7 16 16 8 17 17 26 40 41 40 41 41 27 42 43 42 43 43 44 45 46 45 46 46 47 48 49 48 49 49 117.0526 117.0491 121.6757 123.5698 113.5082 121.6782 123.5786 113.5144 116.3377 109.8858 107.5387 107.5346 109.887 105.0918 114.6508 108.2411 107.7522 109.2187 110.4068 106.214 114.6446 108.2495 107.7544 109.219 110.4012 106.2157 104.7051 109.6462 111.8968 111.1765 111.7029 107.7345 104.6995 111.8936 109.656 111.7013 111.1791 107.7326 103.9372 109.8185 112.178 112.2699 109.9512 108.677 103.9396 109.8139 112.1769 112.2687 109.9526 108.6798 125.6953 127.8008 106.4675 125.6932 127.8052 106.466 127.4401 126.8079 105.6062 127.4388 126.8068 105.609 123.9948 110.3141 125.6759 123.9947 110.3175 125.6724 103.5005 104.9881 108.6227 113.8915 114.2044 110.809 103.4941 104.9959 108.6166 113.8878 114.2087 110.8125 110.9393 112.0764 111.1593 106.6916 107.548 108.2051 110.9308 112.0851 111.1606 106.6941 107.5407 108.2082 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 24 24 22 22 22 25 25 23 23 23 14 14 14 18 18 18 12 12 12 18 18 18 12 12 14 14 15 15 15 19 19 19 13 13 13 19 19 19 13 13 15 15 13 13 13 28 28 28 29 29 29 12 12 12 28 28 28 29 29 29 9 9 9 34 34 34 35 35 35 10 10 10 36 36 36 37 37 37 14 14 22 22 38 38 14 14 20 20 38 38 15 15 23 23 39 39 15 15 21 21 39 39 1 1 9 9 2 2 10 10 5 5 5 40 40 40 41 41 41 6 6 6 42 42 42 43 43 43 5 5 5 5 5 6 6 6 6 6 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 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 16 16 16 17 17 17 17 17 17 17 17 17 17 17 17 18 18 18 18 19 19 19 19 24 24 24 24 24 24 24 24 24 25 25 25 25 25 25 25 25 25 22 22 24 24 24 23 23 25 25 25 12 12 12 12 12 12 14 14 14 14 14 14 18 18 18 18 13 13 13 13 13 13 15 15 15 15 15 15 19 19 19 19 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 20 20 20 20 20 20 22 22 22 22 22 22 21 21 21 21 21 21 23 23 23 23 23 23 20 20 20 20 21 21 21 21 26 26 26 26 26 26 26 26 26 27 27 27 27 27 27 27 27 27 7 16 26 40 41 8 17 27 42 43 11 30 31 11 30 31 16 34 35 16 34 35 1 20 1 20 11 32 33 11 32 33 17 36 37 17 36 37 2 21 2 21 9 30 31 9 30 31 9 30 31 10 32 33 10 32 33 10 32 33 20 22 38 20 22 38 20 22 38 21 23 39 21 23 39 21 23 39 3 18 3 18 3 18 5 7 5 7 5 7 4 19 4 19 4 19 6 8 6 8 6 8 3 16 3 16 4 17 4 17 44 45 46 44 45 46 44 45 46 47 48 49 47 48 49 47 48 49 12.9598 -168.3872 -164.4132 75.8865 -42.6881 12.9662 -168.3876 -164.5252 75.7783 -42.8015 -50.3921 71.7886 -173.7417 116.0187 -121.8006 -7.3309 154.9584 -85.6846 33.792 -12.7146 106.6424 -133.881 12.3196 -169.7367 179.7246 -2.3316 -50.4511 71.7321 -173.7908 116.0549 -121.7618 -7.2848 155.016 33.8567 -85.6221 -12.7439 -133.9031 106.618 12.251 -169.7849 179.744 -2.292 -52.5646 -174.2131 69.3509 69.8854 -51.7631 -168.1992 -176.2428 62.1087 -54.3274 -52.5051 -174.1605 69.4044 -176.1785 62.1661 -54.269 69.9512 -51.7041 -168.1392 22.0404 -98.2566 140.7794 -96.2824 143.4206 22.4567 143.3347 23.0376 -97.9263 22.0456 -98.2492 140.7872 143.3317 23.0369 -97.9267 -96.287 143.4182 22.4546 152.2371 -23.5822 -89.1356 95.0451 31.9819 -143.8374 165.2023 -16.1725 50.0996 -131.2752 -71.7472 106.878 152.2567 -23.5668 -89.1206 95.0559 32.0007 -143.8228 165.2082 -16.1735 50.106 -131.2756 -71.7437 106.8746 18.6297 -165.5162 -159.2568 16.5973 18.6124 -165.5293 -159.2948 16.5634 -50.755 68.3922 -170.3766 62.651 -178.2019 -56.9707 -168.6585 -49.5114 71.7198 -50.4935 68.6568 -170.101 62.9163 -177.9334 -56.6913 -168.3877 -49.2375 72.0047 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 280 294 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 49 49 49 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= 21321 NPrTT= 109444 LenC2= 18531 LenP2D= 57116. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 314 RedAO= T EigKep= 1.73D-03 NBF= 314 NBsUse= 314 1.00D-06 EigRej= -1.00D+00 NBFU= 314 Using GEDIIS/GDIIS optimizer. local minimum Step number 22 out of a maximum of 280 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00145 0.00316 0.00352 0.00433 0.00458 0.00535 0.00593 0.00605 0.00631 0.00637 0.00693 0.00780 0.01033 0.01082 0.01369 0.01763 0.02253 0.02406 0.02518 0.02542 0.02624 0.03292 0.03592 0.03735 0.04054 0.04279 0.04570 0.04879 0.04934 0.05081 0.05217 0.05418 0.05450 0.05487 0.05548 0.05570 0.05667 0.05709 0.05714 0.05718 0.05834 0.05885 0.05896 0.05998 0.06367 0.06543 0.07889 0.08018 0.08170 0.08574 0.08698 0.08933 0.09098 0.09616 0.09641 0.11171 0.11192 0.12858 0.13390 0.13418 0.13493 0.14053 0.14611 0.15929 0.15971 0.16000 0.16001 0.16006 0.16064 0.17027 0.20095 0.21288 0.21959 0.22176 0.23182 0.23918 0.24073 0.24481 0.24763 0.24936 0.24969 0.24975 0.25022 0.25138 0.25268 0.25425 0.25563 0.26206 0.26364 0.26592 0.27118 0.27466 0.27915 0.28636 0.28718 0.28964 0.30581 0.30693 0.31071 0.31185 0.31339 0.31688 0.31893 0.31901 0.32039 0.32049 0.32138 0.32197 0.32215 0.32517 0.32520 0.32523 0.32528 0.32678 0.32721 0.33081 0.33413 0.33454 0.33472 0.33554 0.33955 0.33980 0.34017 0.34032 0.34261 0.34951 0.35118 0.37344 0.39142 0.44547 0.45306 0.54473 0.56122 0.59647 0.79123 0.86238 0.98590 0.98968 1.00061 1.05881 1.10213 RFO step: Lambda=-5.87060354D-07. 1 2 3 0.00181552 0.00000257 0.00000000 0.00000099 0.00000045 0.00000045 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 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 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 2.38577 2.38560 2.34808 2.34800 2.58517 2.84285 2.58521 2.84366 2.37021 2.37016 2.77461 2.80734 2.62040 2.77444 2.80788 2.62052 2.93220 2.93223 2.09292 2.09271 2.09572 2.08693 2.09535 2.08708 2.92179 2.09241 2.08309 2.92146 2.08304 2.09228 2.92372 2.92505 2.08519 2.92363 2.92491 2.08488 2.91557 2.91500 2.87844 2.08465 2.08810 2.87843 2.08464 2.08794 2.08332 2.08526 2.08912 2.08335 2.08535 2.08909 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1.96940 1.97350 1.91277 1.92710 1.94269 1.91160 1.89626 1.89272 1.89244 1.92788 1.94262 1.91128 1.89631 1.89239 1.89230 0.17061 -2.98279 3.01566 0.91031 -1.14407 0.17059 -2.97910 3.03045 0.92494 -1.12951 -1.11386 1.01371 3.03708 2.11361 -2.04200 -0.01864 2.87699 -1.31798 0.79889 -0.34366 1.74455 -2.42176 0.01185 -3.11714 -3.05076 0.10343 -1.12512 1.00336 3.02685 2.09369 -2.06102 -0.03753 2.86727 0.78965 -1.32746 -0.34542 -2.42304 1.74304 0.01510 -3.11092 -3.05557 0.10160 -0.83551 -2.97204 1.25684 1.28105 -0.85548 -2.90979 -2.99180 1.15485 -0.89946 -0.84176 -2.97858 1.24981 -2.99611 1.15025 -0.90454 1.27639 -0.86043 -2.91523 0.42174 -1.66356 2.49728 -1.65296 2.54492 0.42258 2.49841 0.41311 -1.70923 0.42637 -1.65358 2.50379 2.50173 0.42179 -1.70403 -1.64865 2.55459 0.42877 2.73227 -0.37611 -1.48458 1.69023 0.60387 -2.50451 2.91002 -0.24324 0.91574 -2.23752 -1.18917 1.94075 2.72938 -0.38191 -1.49029 1.68160 0.59818 -2.51311 2.92508 -0.22451 0.93391 -2.21567 -1.17051 1.96309 0.22722 -2.94666 -2.92699 0.18232 0.23206 -2.93899 -2.92511 0.18702 -1.04435 1.06324 -3.12745 0.99074 3.09832 -1.09237 -3.11044 -1.00285 1.08964 -1.04597 1.06216 -3.12895 0.98805 3.09618 -1.09493 -3.11183 -1.00370 1.08837 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000203 0.000034 0.007333 0.001814 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -8.630602e-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 1 2 3 4 5 5 6 6 7 8 9 9 9 10 10 10 11 11 11 11 12 12 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 19 24 24 24 25 25 25 26 26 26 27 27 27 18 19 20 21 22 24 23 25 22 23 12 14 18 13 15 19 12 13 28 29 30 31 32 33 16 34 35 17 36 37 20 22 38 21 23 39 20 21 26 40 41 27 42 43 44 45 46 47 48 49 1.2625 1.2624 1.2426 1.2425 1.368 1.5044 1.368 1.5048 1.2543 1.2542 1.4683 1.4856 1.3867 1.4682 1.4859 1.3867 1.5517 1.5517 1.1075 1.1074 1.109 1.1044 1.1088 1.1044 1.5461 1.1073 1.1023 1.546 1.1023 1.1072 1.5472 1.5479 1.1034 1.5471 1.5478 1.1033 1.5429 1.5425 1.5232 1.1031 1.105 1.5232 1.1031 1.1049 1.1024 1.1035 1.1055 1.1025 1.1035 1.1055 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 = -0.0001|-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 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 22 23 12 12 14 13 13 15 12 12 12 13 13 28 9 9 9 11 11 30 10 10 10 11 11 32 9 9 9 16 16 34 10 10 10 17 17 36 14 14 14 20 20 22 15 15 15 21 21 23 1 1 9 2 2 10 3 3 16 4 4 17 5 5 7 6 6 8 5 5 5 26 26 40 6 6 6 27 27 42 24 24 24 44 44 45 25 25 25 47 47 48 5 6 9 9 9 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 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 24 24 24 25 25 25 25 25 25 26 26 26 26 26 26 27 27 27 27 27 27 24 25 14 18 18 15 19 19 13 28 29 28 29 29 11 30 31 30 31 31 11 32 33 32 33 33 16 34 35 34 35 35 17 36 37 36 37 37 20 22 38 22 38 38 21 23 39 23 39 39 9 20 20 10 21 21 16 18 18 17 19 19 7 16 16 8 17 17 26 40 41 40 41 41 27 42 43 42 43 43 44 45 46 45 46 46 47 48 49 48 49 49 116.59 116.622 122.9097 122.8141 114.114 122.9987 122.7809 114.09 115.0009 110.835 106.8502 106.819 110.9048 106.1127 113.9644 109.5451 106.4754 108.6076 110.5787 107.4723 114.0418 109.5078 106.4295 108.6396 110.5021 107.5205 103.8038 110.4014 110.7864 111.5349 110.8794 109.3509 103.748 110.7402 110.4347 110.8998 111.561 109.3694 103.3621 110.146 114.043 111.7139 109.6046 107.9905 103.3497 110.103 114.1831 111.4726 109.6427 108.0913 126.9548 127.0292 106.0122 126.9619 127.012 106.0195 127.7676 125.5911 106.6098 127.7933 125.6209 106.5611 125.1997 110.6105 124.1857 125.2267 110.5455 124.2262 106.3518 106.6859 107.9999 112.8032 113.0836 109.5547 106.3488 106.6166 107.9965 112.8453 113.0752 109.5889 110.4154 111.3053 109.5295 108.6464 108.4471 108.4268 110.4607 111.3006 109.5129 108.649 108.4274 108.4187 -DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-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 = 0.0001|-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 = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 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 24 24 22 22 22 25 25 23 23 23 14 14 14 18 18 18 12 12 12 18 18 18 12 12 14 14 15 15 15 19 19 19 13 13 13 19 19 19 13 13 15 15 13 13 13 28 28 28 29 29 29 12 12 12 28 28 28 29 29 29 9 9 9 34 34 34 35 35 35 10 10 10 36 36 36 37 37 37 14 14 22 22 38 38 14 14 20 20 38 38 15 15 23 23 39 39 15 15 21 21 39 39 1 1 9 9 2 2 10 10 5 5 5 40 40 40 41 41 41 6 6 6 42 42 42 43 43 5 5 5 5 5 6 6 6 6 6 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 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 16 16 16 17 17 17 17 17 17 17 17 17 17 17 17 18 18 18 18 19 19 19 19 24 24 24 24 24 24 24 24 24 25 25 25 25 25 25 25 25 22 22 24 24 24 23 23 25 25 25 12 12 12 12 12 12 14 14 14 14 14 14 18 18 18 18 13 13 13 13 13 13 15 15 15 15 15 15 19 19 19 19 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 20 20 20 20 20 20 22 22 22 22 22 22 21 21 21 21 21 21 23 23 23 23 23 23 20 20 20 20 21 21 21 21 26 26 26 26 26 26 26 26 26 27 27 27 27 27 27 27 27 7 16 26 40 41 8 17 27 42 43 11 30 31 11 30 31 16 34 35 16 34 35 1 20 1 20 11 32 33 11 32 33 17 36 37 17 36 37 2 21 2 21 9 30 31 9 30 31 9 30 31 10 32 33 10 32 33 10 32 33 20 22 38 20 22 38 20 22 38 21 23 39 21 23 39 21 23 39 3 18 3 18 3 18 5 7 5 7 5 7 4 19 4 19 4 19 6 8 6 8 6 8 3 16 3 16 4 17 4 17 44 45 46 44 45 46 44 45 46 47 48 49 47 48 49 47 48 9.8694 -170.8439 172.8682 52.2306 -65.4663 9.8313 -170.6031 173.6792 53.03 -64.6688 -63.7972 58.0956 174.0233 121.106 -117.0012 -1.0735 164.8393 -75.5133 45.7733 -19.6746 99.9727 -138.7406 0.7293 -178.597 -174.7616 5.912 -64.5056 57.4546 173.3955 119.8929 -118.1469 -2.2061 164.2402 45.2046 -76.097 -19.81 -138.8455 99.8529 0.9491 -178.1663 -175.0107 5.8739 -47.8862 -170.2948 72.0074 73.3836 -49.025 -166.7227 -171.4322 66.1592 -51.5386 -48.2283 -170.6653 71.6035 -171.6605 65.9025 -51.8287 73.137 -49.2999 -167.0311 24.1547 -95.33 143.0753 -94.7173 145.7981 24.2033 143.157 23.6723 -97.9225 24.406 -94.7695 143.4376 143.332 24.1565 -97.6364 -94.4858 146.3387 24.5458 156.4808 -21.5484 -85.119 96.8519 34.534 -143.4951 166.7604 -13.9442 52.4889 -128.2158 -68.1109 111.1844 156.4282 -21.8302 -85.3459 96.3956 34.3047 -143.9538 167.4891 -12.9402 53.3982 -127.031 -67.1668 112.404 13.0431 -168.8727 -167.6312 10.4529 13.2293 -168.4637 -167.6559 10.6511 -59.8663 60.8866 -179.2245 56.7461 177.499 -62.6121 -178.2333 -57.4804 62.4085 -59.9533 60.8304 -179.3046 56.5961 177.3797 -62.7553 -178.3094 -57.5257 -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 = -0.0001|-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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 0 360.19049999999976 AuxInfo=1/0/N:26,27,24,25,11,12,13,14,15,16,17,20,21,18,19,22,23,9,10,3,4,1,2,7,8,5,6/E:(1,2)(3,4)(6,7)(8,9)(10,11)(12,13)(14,15)(16,17)(18,19)(20,21)(22,23)(24,25)(26,27)/CRV:12.3,13.3,14.3,15.3,16.3,17.3,20.1,21.1,22.1,23.1,24.1,25.1/rA:49O1O1O1O1OOO1O1NNCCCCCCCC3C3C3C3C3C3CCCCHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;;s9s11;s10s11;s9;s10;s14;s15;s1s9;s2s10;s3s16s18;s4s17s19;s5s7s16;s6s8s17;s5;s6;s24;s25;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s17;s24;s24;s25;s25;s26;s26;s26;s27;s27;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.395078 0.000000 3.029419 4.180722 0.000000 4.180584 3.029444 5.915489 0.000000 4.729636 3.261439 3.110707 5.999094 0.000000 3.262057 4.730103 5.999645 3.110626 7.320919 0.000000 4.980152 3.316401 4.452405 6.335219 2.266299 7.445598 0.000000 3.316551 4.980436 6.335375 4.452276 7.445339 2.266302 6.933669 0.000000 2.317467 3.694815 3.489864 5.637183 4.252167 5.098494 3.602658 4.157190 0.000000 3.693921 2.317422 5.636602 3.489890 5.097661 4.252022 4.156708 3.602322 3.514462 0.000000 4.079895 4.079947 5.820339 5.820671 5.558794 5.559712 3.990824 3.991797 2.536058 2.535970 0.000000 2.935335 4.168110 4.888188 5.686670 5.446042 4.828388 4.383181 3.310287 1.476935 3.077682 1.535668 0.000000 4.167931 2.935323 5.686569 4.888230 4.827712 5.446476 3.309741 4.383571 3.078305 1.476911 1.535693 2.609448 0.000000 3.574043 4.212207 3.551677 6.676107 3.691438 6.524981 2.811678 5.616633 1.490349 4.372807 3.116052 2.591172 3.546664 0.000000 4.211795 3.574062 6.675872 3.551771 6.524268 3.691435 5.616162 2.811512 4.373061 1.490325 3.116399 3.546428 2.591161 5.467466 0.000000 3.637374 3.827839 2.451947 6.445076 2.358483 6.742394 2.434223 6.340357 2.406969 4.798378 4.284704 3.782780 4.234466 1.549243 6.062620 0.000000 3.827803 3.637468 6.445130 2.451943 6.741844 2.358543 6.340089 2.434192 4.798941 2.406852 4.285290 4.234646 3.782882 6.062903 1.549233 6.419111 0.000000 1.210391 3.238918 2.463346 4.867272 3.890309 4.390828 3.992798 4.090639 1.392427 3.693787 3.612718 2.528737 3.750939 2.411537 4.536708 2.468159 4.520198 0.000000 3.238724 1.210401 4.867235 2.463330 4.390175 3.890599 4.090392 3.992951 3.694521 1.392391 3.612942 3.751040 2.528788 4.537004 2.411571 4.520118 2.468209 3.366045 0.000000 2.491715 3.547850 1.189644 5.611841 2.816664 5.655030 3.569969 5.628413 2.366437 4.706645 4.661041 3.794501 4.595699 2.432915 5.795687 1.539484 5.784600 1.558993 4.146516 0.000000 3.547738 2.491764 5.611867 1.189645 5.654450 2.816775 5.628191 3.569945 4.707271 2.366380 4.661409 4.595820 3.794542 5.795953 2.432955 5.784561 1.539495 4.146571 1.558987 5.090442 0.000000 4.343239 3.169421 3.298825 6.107589 1.352816 7.076396 1.212909 6.797316 3.267375 4.442804 4.408099 4.383309 3.863662 2.510251 5.877882 1.518539 6.339414 3.320165 4.084261 2.539264 5.509182 0.000000 3.169620 4.343513 6.107788 3.298701 7.076092 1.352822 6.797300 1.212907 4.443422 3.267125 4.408966 3.864151 4.383645 5.878359 2.510179 6.339661 1.518547 4.084559 3.320323 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8.511623 9.171280 9.438581 6.553837 7.107749 9.340792 4.900930 9.133176 10.666911 3.116468 2.554218 8.617531 10.215685 10.178898 1.791991 0.000000 4.718263 7.320440 6.337334 5.739263 8.884657 3.397616 9.666530 4.925842 6.995043 7.305222 8.330939 7.174236 8.403743 8.223909 7.033978 8.119923 5.780035 5.890918 6.812042 6.639623 5.893363 8.892416 4.564812 9.700708 2.160363 9.718320 1.105498 9.286142 8.498725 7.596683 6.256064 9.314399 8.679766 8.496408 9.094950 7.053018 7.934260 8.718339 6.031706 9.384931 10.731129 2.556414 2.558041 8.753936 10.170721 10.444196 1.791107 1.791864 0.000000 0.2748826 0.1464297 0.1383256 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= 304 304 304 304 304 MxSgAt= 49 MxSgA2= 49. 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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= 21321 NPrTT= 109444 LenC2= 18513 LenP2D= 57003. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 314 RedAO= T EigKep= 1.75D-03 NBF= 314 NBsUse= 314 1.00D-06 EigRej= -1.00D+00 NBFU= 314 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= 303 303 303 303 303 MxSgAt= 49 MxSgA2= 49. 1 Closed 1 0 1 -1369.97415241542 -1369.50566107153 0.468491343889 -1370.44574259118 -0.940081519643 -1370.56814019534 -0.122397604167 -1370.59960089471 -0.031460699369 -1370.61469332069 -0.015092425976 -1370.61646347471 -0.001770154020 -1370.61655851945 -0.000095044737 -1370.61659261856 -0.000034099116 -1370.61675791216 -0.000165293595 -1370.61675982408 -0.000001911927 -1370.61675941950 0.000000404581 -1370.61676063057 -0.000001211070 -1370.61676081117 -0.000000180593 -1370.61676081978 -0.000000008611 -1370.61676082076 -0.000000000982 -1370.61676082084 -0.000000000076 -1370.61676082087 -0.000000000035 -1370.61676082 18 1.365718870900e+03 -8.805104427179e+03 3.270455565392e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 318204 IEndB= 318204 NGot= 939524096 MDV= 939321443 LenX= 939321443 LenY= 939222406 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 1.24284728e-02 -2.35739920e+00 1.84889014e-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 8 8 8 8 8 8 8 8 7 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 0.065319499 0.037279356 0.009865974 -0.065614925 0.034511948 -0.015422660 -0.007561529 0.078181269 -0.032853432 0.006685688 0.082387595 0.020268923 0.001741649 0.009976019 -0.008496115 -0.001852584 0.011207962 0.006733117 -0.004847984 -0.049553720 0.041468225 0.005435166 -0.055347629 -0.033261873 -0.012274379 -0.000945072 0.013600344 0.012231860 -0.002782468 -0.013156005 0.000089587 -0.010914230 0.000969929 0.014235856 0.007081676 -0.011901907 -0.014237265 0.008565225 0.010347421 0.000515287 -0.006680741 -0.005631154 -0.000489444 -0.005810810 0.006667479 -0.003644550 -0.012236661 -0.014928451 0.003595369 -0.009651910 0.016556147 -0.053775947 -0.034526930 -0.011325548 0.054136851 -0.031597330 0.016556523 0.010602782 -0.076912465 0.029856962 -0.009700858 -0.080687700 -0.017485232 0.001787705 0.033856133 -0.031532948 -0.002130881 0.038309803 0.026005299 0.002741445 0.003165314 0.001377404 -0.002771937 0.002938245 -0.001851421 -0.002935736 0.010079722 0.002007605 0.002774656 0.009645279 -0.003624178 0.000627800 0.001242741 0.002650833 -0.000616538 0.000710468 -0.002865994 -0.000168296 0.001345640 0.004211470 -0.012396618 -0.004524637 -0.004079821 0.000134841 0.000690743 -0.004328405 0.012399867 -0.003506120 0.004788918 -0.000192755 0.001360685 0.001592732 0.002660148 0.006511854 -0.003479867 -0.002767060 0.006923502 0.002309242 0.000210953 0.001109966 -0.001763641 0.005299313 0.001526508 0.005889632 -0.005287610 0.000514052 -0.006061476 -0.004691900 -0.000433100 0.001065276 -0.000150594 0.000686559 0.002564711 0.004679182 -0.000588491 -0.000937603 0.000158021 0.000273624 -0.002635313 0.002949304 -0.000313606 0.000466907 -0.004050739 -0.002640990 -0.001064338 -0.001230649 0.001587696 0.005251216 -0.002949858 -0.000430994 -0.000427037 0.004117353 -0.002352690 0.001463387 0.001210455 0.000768712 -0.005421259 0.082387595 0.021012883 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1370.64945214373 -1370.64948234841 -0.000030204678 -1370.64947958632 0.000002762092 -1370.64953869628 -0.000059109962 -1370.64954125001 -0.000002553725 -1370.64953999417 0.000001255836 -1370.64954148581 -0.000001491642 -1370.64954153022 -0.000000044403 -1370.64954153543 -0.000000005217 -1370.64954153599 -0.000000000554 -1370.64954153608 -0.000000000093 -1370.64954153606 0.000000000015 -1370.64954154 12 1.364477421562e+03 -8.778841399968e+03 3.258395724967e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 318204 IEndB= 318204 NGot= 939524096 MDV= 939321443 LenX= 939321443 LenY= 939222406 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.809230 -18.808678 -18.779750 -18.779092 -18.769089 -18.768340 -18.749259 -18.748707 -14.055854 -14.055203 -10.041169 -10.040615 -10.008845 -10.008304 -10.007837 -10.007243 -9.961006 -9.960429 -9.949868 -9.949709 -9.948460 -9.947965 -9.947755 -9.947208 -9.925221 -9.885376 -9.885036 -1.016410 -1.015838 -0.981150 -0.979898 -0.956953 -0.953878 -0.938133 -0.937475 -0.889821 -0.885758 -0.767078 -0.751844 -0.718073 -0.700470 -0.693952 -0.669512 -0.652631 -0.644072 -0.614155 -0.586000 -0.570357 -0.551691 -0.533202 -0.510663 -0.508707 -0.502171 -0.491139 -0.485372 -0.483286 -0.459627 -0.453828 -0.451463 -0.440044 -0.426316 -0.422874 -0.419659 -0.417491 -0.411331 -0.407844 -0.399372 -0.389766 -0.387205 -0.386171 -0.379010 -0.378576 -0.370883 -0.368530 -0.360237 -0.359653 -0.356358 -0.353672 -0.351465 -0.346657 -0.341996 -0.340680 -0.335518 -0.331621 -0.324205 -0.320526 -0.314086 -0.310030 -0.309203 -0.299099 -0.298453 -0.259887 -0.258715 -0.247602 -0.246816 -0.239287 -0.237906 -0.226741 -0.224319 -0.201549 -0.198686 -0.115068 -0.107202 -0.053277 -0.050737 0.007181 0.007918 0.048592 0.049954 0.053666 0.066829 0.068413 0.074738 0.084097 0.087854 0.095959 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6PZ 26 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 27 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 28 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 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|27 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|28 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 1.13248 0.85916 0.96866 0.87735 1.07221 1.25781 1.05402 0.23526 0.40356 0.38609 1.13248 0.85916 0.96855 0.87813 1.06887 1.27286 1.04257 0.23209 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0.11483 0.19883 0.51245 0.26196 0.51245 0.26185 0.51235 0.26662 0.50448 0.19111 0.51242 0.26666 0.50461 0.19269 0.51337 0.24076 0.50920 0.22300 0.50913 0.22336 0.51332 0.24039 0.50414 0.19612 0.50416 0.19527 0.50915 0.22793 0.51397 0.26579 0.50898 0.22603 0.51395 0.26578 0.50673 0.23969 0.50898 0.26744 0.50701 0.28499 0.50678 0.24001 0.50896 0.26769 0.50698 0.28463 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 O O O O O O O O N 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 -0.246606 -0.246073 -0.117949 -0.117410 -0.236366 -0.236413 -0.262372 -0.262063 -0.129571 -0.129345 -0.431147 -0.378766 -0.378038 -0.426037 -0.425417 -0.330565 -0.331507 0.153181 0.153865 0.081007 0.080899 0.284208 0.283307 -0.234110 -0.234948 -0.674245 -0.674198 0.225586 0.225705 0.221031 0.304410 0.220920 0.302704 0.245876 0.267803 0.267511 0.246288 0.299736 0.300573 0.262923 0.220244 0.264988 0.220272 0.253584 0.223581 0.208003 0.253211 0.223349 0.208385 0.00000 4.18186246e-02 -2.46031525e+00 2.26036399e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.1063 -6.2535 0.5745 6.2807 -144.6920 -146.8480 -147.6566 0.3297 3.2783 0.3018 1.7069 -0.4492 -1.2577 0.3297 3.2783 0.3018 5.7495 251.4628 3.9944 -6.4353 153.2395 -5.9836 11.6053 60.1151 -5.5212 -60.0167 -6352.1368 -3031.3417 -2141.4078 -26.7230 -131.0207 -21.5495 21.8470 -26.1301 29.7688 -1717.3814 -1341.0275 -870.2200 26.1638 -14.1708 1.2333 0 -1370.6495415 6.558E-9 3.738E-5 1.2690229,-0.333945,-0.9350779,0.2451359,2.4373537,0.2243641 C01 [X(C17H22N2O8)] 0.0418186 -2.4603152 0.2260364 @ -0.000025517 -0.000097098 0.000039367 0.000024078 -0.000048798 -0.000036257 0.000009728 0.000021469 0.000038505 -0.000018032 0.000003964 -0.000006546 0.000110295 0.000021487 0.000003113 -0.000036816 -0.000018073 0.000001393 0.000055820 0.000026107 0.000048321 -0.000011315 -0.000012071 -0.000061453 0.000061886 0.000144142 0.000047475 -0.000012955 0.000086839 -0.000056119 0.000010768 -0.000025926 0.000011089 -0.000029333 -0.000046727 -0.000064371 -0.000011602 -0.000003506 0.000067859 -0.000012603 0.000044458 0.000024702 0.000039339 0.000036650 -0.000002139 0.000031970 0.000016217 0.000029123 -0.000006938 -0.000003180 0.000001641 -0.000054619 -0.000079753 -0.000019829 0.000042584 -0.000038465 0.000035747 -0.000027690 -0.000090850 -0.000103898 0.000013499 -0.000012299 0.000056055 -0.000097277 0.000007161 -0.000063740 -0.000048187 0.000116162 -0.000014559 0.000006954 -0.000062010 0.000012801 0.000001272 -0.000049138 -0.000010127 -0.000015355 -0.000024426 -0.000016351 0.000009188 -0.000040099 0.000022294 0.000009393 0.000012477 0.000021863 -0.000000270 0.000011788 -0.000014493 0.000010872 0.000003277 0.000002045 0.000047379 0.000026048 0.000013224 -0.000014707 0.000008203 -0.000001248 -0.000036670 0.000017384 0.000020988 0.000009315 0.000004687 -0.000028027 0.000044180 -0.000000258 0.000027378 -0.000050822 0.000007066 -0.000018600 -0.000013720 0.000013531 0.000033585 0.000014775 -0.000004993 0.000003145 -0.000027164 -0.000024421 0.000009481 -0.000026708 0.000023091 -0.000035880 -0.000041760 0.000012837 0.000010745 0.000022701 0.000036662 0.000023073 0.000043751 0.000000102 -0.000011158 0.000008625 0.000004645 -0.000012346 -0.000005451 0.000002300 -0.000006289 0.000017287 -0.000005940 -0.000018560 -0.000009404 -0.000003048 -0.000000937 0.000003737 -0.000000633 -0.000006854 -0.000014481 -0.000017038 0.000004769 360.19049999999976 AuxInfo=1/0/N:26,27,24,25,11,12,13,14,15,16,17,20,21,18,19,22,23,9,10,3,4,1,2,7,8,5,6/E:(1,2)(3,4)(6,7)(8,9)(10,11)(12,13)(14,15)(16,17)(18,19)(20,21)(22,23)(24,25)(26,27)/CRV:12.3,13.3,14.3,15.3,16.3,17.3,20.1,21.1,22.1,23.1,24.1,25.1/rA:49O1O1O1O1OOO1O1NNCCCCCCCC3C3C3C3C3C3CCCCHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;;s9s11;s10s11;s9;s10;s14;s15;s1s9;s2s10;s3s16s18;s4s17s19;s5s7s16;s6s8s17;s5;s6;s24;s25;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s17;s24;s24;s25;s25;s26;s26;s26;s27;s27;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2033 CBGUSER 000244319 EM64L-G09RevD.01 24-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 141 C1[X(C17H22N2O8)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 360.19049999999976 0 1 AuxInfo=1/0/N:26,27,24,25,11,12,13,14,15,16,17,20,21,18,19,22,23,9,10,3,4,1,2,7,8,5,6/E:(1,2)(3,4)(6,7)(8,9)(10,11)(12,13)(14,15)(16,17)(18,19)(20,21)(22,23)(24,25)(26,27)/CRV:12.3,13.3,14.3,15.3,16.3,17.3,20.1,21.1,22.1,23.1,24.1,25.1/rA:49O1O1O1O1OOO1O1NNCCCCCCCC3C3C3C3C3C3CCCCHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;;s9s11;s10s11;s9;s10;s14;s15;s1s9;s2s10;s3s16s18;s4s17s19;s5s7s16;s6s8s17;s5;s6;s24;s25;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s17;s24;s24;s25;s25;s26;s26;s26;s27;s27;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-32179.inp" -scrdir="/scratch/" chk=000244319-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 000244319 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 16 16 16 16 16 16 16 16 14 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 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000202 0.000058 0.111618 0.024628 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.355750e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2785.3186025155 314 736 314 101 101 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 49 49 49 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 0 0 0 0 360.19049999999976 AuxInfo=1/0/N:26,27,24,25,11,12,13,14,15,16,17,20,21,18,19,22,23,9,10,3,4,1,2,7,8,5,6/E:(1,2)(3,4)(6,7)(8,9)(10,11)(12,13)(14,15)(16,17)(18,19)(20,21)(22,23)(24,25)(26,27)/CRV:12.3,13.3,14.3,15.3,16.3,17.3,20.1,21.1,22.1,23.1,24.1,25.1/rA:49O1O1O1O1OOO1O1NNCCCCCCCC3C3C3C3C3C3CCCCHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;;s9s11;s10s11;s9;s10;s14;s15;s1s9;s2s10;s3s16s18;s4s17s19;s5s7s16;s6s8s17;s5;s6;s24;s25;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s17;s24;s24;s25;s25;s26;s26;s26;s27;s27;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.418657 0.000000 3.034986 4.011402 0.000000 4.025062 3.035072 5.472525 0.000000 4.867821 3.191961 3.133907 5.775446 0.000000 3.219315 4.864821 5.811300 3.135980 7.365395 0.000000 5.082642 3.176777 4.508748 6.210416 2.328680 7.563482 0.000000 3.192622 5.052681 6.224201 4.501155 7.546781 2.328962 7.078671 0.000000 2.370998 3.488885 3.527478 5.474081 4.255561 5.215415 3.546546 4.259143 0.000000 3.530190 2.371049 5.495207 3.527537 5.213729 4.255195 4.272062 3.526770 3.326308 0.000000 4.102621 4.089029 5.905066 5.897636 5.763722 5.750160 4.160378 4.124956 2.532611 2.533659 0.000000 2.949957 4.139442 4.901543 5.737745 5.541721 5.061187 4.439889 3.506611 1.468261 3.022339 1.551655 0.000000 4.168143 2.949394 5.752340 4.901578 5.070289 5.536598 3.529853 4.410313 3.018027 1.468170 1.551671 2.617333 0.000000 3.627350 4.056930 3.611402 6.535368 3.732103 6.632781 2.831442 5.736636 1.485583 4.341913 3.232179 2.594791 3.665109 0.000000 4.108771 3.627481 6.564044 3.610941 6.629370 3.732259 5.751249 2.828883 4.355495 1.485866 3.241351 3.684664 2.596054 5.560235 0.000000 3.699150 3.670593 2.508484 6.218770 2.399613 6.769837 2.480071 6.397411 2.386128 4.782980 4.413639 3.792222 4.386908 1.546145 6.117253 0.000000 3.712984 3.697471 6.242996 2.508669 6.758045 2.398629 6.405233 2.480441 4.785150 2.385298 4.411483 4.390563 3.790514 6.110800 1.545970 6.405982 0.000000 1.262496 3.144637 2.481086 4.680169 3.968757 4.414695 4.029380 4.070948 1.386656 3.537380 3.632919 2.507041 3.754810 2.411017 4.482575 2.477663 4.452116 0.000000 3.168969 1.262406 4.687865 2.481097 4.398054 3.968396 4.068624 4.006945 3.516875 1.386717 3.625336 3.740851 2.506618 4.452253 2.410983 4.432634 2.476596 3.244357 0.000000 2.514033 3.384985 1.242551 5.297163 2.869457 5.581718 3.601180 5.572566 2.341685 4.578136 4.713271 3.765905 4.647655 2.426925 5.728892 1.547169 5.660112 1.542853 3.992728 0.000000 3.413160 2.513491 5.308693 1.242506 5.558546 2.871337 5.568510 3.591199 4.564672 2.341595 4.707499 4.638721 3.765415 5.707236 2.426540 5.645450 1.547118 3.996567 1.542550 4.865104 0.000000 4.449266 3.023703 3.330416 5.912845 1.368014 7.147740 1.254259 6.911613 3.241211 4.525822 4.594818 4.452781 4.086489 2.536728 5.986656 1.547869 6.368721 3.364398 4.047210 2.561574 5.409241 0.000000 3.055936 4.435909 5.939007 3.327993 7.139529 1.368035 6.921217 1.254235 4.523917 3.233383 4.576990 4.077210 4.439691 5.982151 2.535857 6.371537 1.547795 4.061850 3.354851 5.424842 2.557807 6.698814 0.000000 5.862081 3.339116 4.431667 5.774176 1.504374 7.916473 2.790188 8.239830 5.364907 5.490219 6.416986 6.483223 5.413975 4.950777 6.872912 3.800758 7.019318 5.112662 4.590630 4.224082 5.697395 2.444778 7.683868 0.000000 3.342905 5.848442 5.804748 4.427488 7.915405 1.504802 8.254680 2.791591 5.486580 5.360800 6.395163 5.395601 6.472023 6.876180 4.952014 7.029993 3.800334 4.596918 5.105348 5.715678 4.221055 7.690762 2.445585 8.675757 0.000000 6.461598 4.177110 4.679493 5.970404 2.423540 8.275747 4.268743 8.979184 6.420590 6.507000 7.699492 7.612766 6.674604 6.113715 7.780554 4.786277 7.657765 5.887317 5.395630 4.864425 6.199489 3.696058 8.282673 1.523203 8.979330 0.000000 4.195219 6.471533 6.030480 4.684719 8.300973 2.423829 9.015837 4.270408 6.522385 6.429802 7.693016 6.670855 7.618334 7.807038 6.118067 7.694990 4.786450 5.421469 5.897600 6.243677 4.871534 8.314394 3.697356 9.003731 1.523199 9.051733 0.000000 4.903197 4.677318 6.280037 6.825905 5.832772 6.822749 3.941456 5.191970 2.922116 3.440460 1.107528 2.203797 2.151466 3.105562 4.263306 4.407152 5.482850 4.208843 4.441571 5.043212 5.669310 4.545239 5.675460 6.495055 7.412700 7.880197 8.690671 0.000000 4.687965 4.892171 6.831605 6.272917 6.834478 5.810086 5.227236 3.899046 3.439746 2.922333 1.107416 2.151788 2.204614 4.256799 3.114228 5.484955 4.402385 4.447094 4.201987 5.673676 5.036903 5.692417 4.520484 7.433112 6.463266 8.693572 7.859929 1.770243 0.000000 3.668986 5.209155 5.457922 6.786799 6.285152 5.794879 5.121562 4.043760 2.115462 4.087323 2.176163 1.109004 3.543500 2.876371 4.612078 4.265857 5.332403 3.204399 4.849063 4.348020 5.697223 5.130510 4.834146 7.330765 5.911586 8.480324 7.225124 2.456988 2.506973 0.000000 2.462101 4.181026 5.009213 5.164850 6.011308 4.062624 5.187038 2.419148 2.072462 2.860678 2.198147 1.104354 2.980863 3.464831 3.159657 4.429569 3.614409 2.535227 3.531827 4.024236 4.076433 5.088443 3.064625 6.906409 4.382209 7.901258 5.726807 3.109648 2.437313 1.784637 0.000000 5.239633 3.678945 6.801591 5.465141 5.804572 6.279501 4.062972 5.091285 4.082579 2.114762 2.176452 3.544059 1.108810 4.589692 2.872998 5.326416 4.264468 4.862868 3.210215 5.705457 4.352380 4.841415 5.116730 5.932081 7.319007 7.232802 8.484055 2.505126 2.460100 4.342272 3.896250 0.000000 4.206072 2.460724 5.177271 5.007740 4.073840 6.010727 2.439591 5.159740 2.850751 2.071844 2.197249 2.976536 1.104437 3.131430 3.464794 3.605566 4.427969 3.542204 2.533953 4.082352 4.022847 3.071822 5.078152 4.404845 6.899630 5.738002 7.915258 2.437495 3.109988 3.890559 3.522859 1.785097 0.000000 4.157311 5.126099 4.026345 7.463274 4.559054 7.224823 3.777088 6.200197 2.140046 5.281165 3.841807 3.013566 4.573773 1.107257 6.385585 2.207579 6.921993 3.012992 5.464517 2.986380 6.633340 3.439030 6.602388 5.869593 7.267354 6.970979 8.209978 3.594368 4.743683 2.884318 3.886729 5.464325 4.150686 0.000000 4.411580 4.147770 4.519165 6.843963 3.909635 7.192444 2.337331 6.143655 2.141117 4.250006 2.899039 2.821772 3.255169 1.102322 5.523010 2.195573 6.311805 3.254950 4.542886 3.329012 5.942352 2.557809 6.395171 4.899063 7.599359 6.233875 8.600148 2.472706 3.948065 3.119146 3.829754 3.995681 2.640671 1.802775 0.000000 4.206465 4.411000 6.883870 4.519724 7.201723 3.910937 6.170123 2.339072 4.277637 2.140771 2.909015 3.286731 2.819604 5.538036 1.102298 6.332425 2.195660 4.584757 3.255001 5.976566 3.329668 6.412766 2.558995 7.606831 4.903692 8.585397 6.239958 3.953987 2.477250 4.030989 2.684012 3.105985 3.829821 6.218259 5.516991 0.000000 5.175618 4.158147 7.485402 4.023840 7.211917 4.558600 6.206518 3.781769 5.293718 2.140659 3.860355 4.598442 3.019667 6.381626 1.107187 6.921834 2.207699 5.491659 3.012403 6.649072 2.984153 6.598538 3.440766 7.252956 5.871496 8.171467 6.971931 4.758611 3.619490 5.494179 4.183740 2.888291 3.886805 7.247962 6.199052 1.802905 0.000000 4.548891 4.675779 2.745359 7.179465 2.712383 7.688853 3.112992 7.361000 3.308241 5.885395 5.367090 4.692854 5.434391 2.235692 7.215625 1.103436 7.474908 3.361429 5.506744 2.181038 6.683847 2.160675 7.368932 4.164504 7.820488 5.007310 8.393576 5.233273 6.429953 4.993177 5.364731 6.336051 4.620921 2.439934 2.840360 7.401385 8.023633 0.000000 4.713402 4.550480 7.199340 2.745443 7.671302 2.705091 7.366222 3.121338 5.887796 3.310132 5.370174 5.441241 4.695636 7.208854 2.237111 7.472316 1.103272 5.523547 3.362856 6.694944 2.181363 7.362455 2.161812 7.803029 4.160546 8.346227 4.995313 6.432808 5.235832 6.346132 4.632601 4.998024 5.365984 8.024100 7.380799 2.840152 2.443556 8.539018 0.000000 5.531434 2.547886 4.698004 4.986980 2.105487 7.287538 2.695191 7.579882 5.109384 4.632965 5.829421 6.050889 4.655061 4.932999 5.969598 4.024641 6.159832 4.901826 3.738792 4.333198 4.854539 2.636526 6.974329 1.103150 8.192692 2.199901 8.599557 6.006677 6.775411 6.988111 6.399301 5.094714 3.722584 5.958065 4.798963 6.770297 6.263365 4.635651 6.893464 0.000000 6.714120 4.157680 5.244473 6.749429 2.124017 8.876939 2.773770 9.022065 5.889658 6.095708 6.751896 6.962731 5.785493 5.251898 7.518273 4.202255 7.835658 5.848665 5.368164 4.940738 6.587319 2.752415 8.543934 1.104973 9.646302 2.204748 10.043107 6.657352 7.778701 7.739272 7.515942 6.177633 4.717794 6.113004 5.017661 8.211937 7.826808 4.424990 8.628825 1.803853 0.000000 2.533173 5.500250 4.999783 4.675707 7.274475 2.104942 7.588309 2.706340 4.627250 5.103750 5.811405 4.639436 6.039089 5.971497 4.939989 6.162863 4.024711 3.735056 4.883300 4.860442 4.318627 6.972629 2.641786 8.180166 1.103146 8.561904 2.200412 6.758559 5.982816 5.079465 3.703330 6.976704 6.388045 6.278288 6.763986 4.817193 5.965357 6.902327 4.633465 7.784779 9.111491 0.000000 4.149216 6.692435 6.768808 5.246699 8.866092 2.124283 9.023846 2.764864 6.075240 5.873315 6.709287 5.747581 6.934623 7.504064 5.244159 7.831486 4.199693 5.360288 5.833632 6.592471 4.937369 8.538205 2.747335 9.638441 1.104888 10.013700 2.204575 7.735562 6.603632 6.135744 4.677153 7.710539 7.492655 7.822213 8.186862 5.008200 6.110119 8.630657 4.426136 9.115383 10.578583 1.804162 0.000000 5.848462 3.839947 4.164825 5.195639 2.662468 7.458324 4.647969 8.375827 6.193236 6.210028 7.605036 7.378556 6.598034 6.110016 7.379352 4.783173 7.057763 5.453170 4.974169 4.508163 5.561688 3.921484 7.604476 2.169576 8.125383 1.102445 8.089330 7.929416 8.556707 8.280515 7.523361 7.244964 5.768481 6.971072 6.380269 8.198277 7.833913 5.099389 7.709920 2.530419 3.111355 7.766347 9.184364 0.000000 6.974469 5.055827 4.766248 6.897630 2.684798 9.010484 4.709741 9.699266 6.856747 7.370900 8.343078 8.149636 7.448467 6.379608 8.683151 4.940775 8.557904 6.318266 6.292800 5.094444 7.121218 4.011804 9.062414 2.181558 9.580647 1.103470 9.597325 8.445730 9.380632 8.930884 8.497147 8.054832 6.466696 7.113104 6.559314 9.427866 9.136526 4.916187 9.291295 3.116147 2.554167 9.088460 10.630527 1.791908 0.000000 7.316701 4.712321 5.737756 6.281282 3.397410 8.859714 4.924003 9.630895 7.298395 6.982132 8.341357 8.401513 7.182055 7.029514 8.196891 5.779907 8.082911 6.805977 5.870911 5.889259 6.598603 4.563544 8.861259 2.160594 9.676834 1.105517 9.717150 8.523215 9.293297 9.314094 8.669291 7.609202 6.271821 7.932379 7.045764 9.078482 8.456183 6.041937 8.670196 2.555148 2.558918 9.348115 10.703233 1.791331 1.791932 0.000000 3.872608 5.871348 5.272501 4.164805 7.497809 2.664076 8.427900 4.656654 6.243129 6.215780 7.618695 6.612974 7.401840 7.424522 6.123348 7.112899 4.786767 5.016506 5.474488 5.622996 4.518004 7.652252 3.928043 8.161658 2.170160 8.098536 1.102463 8.575899 7.929388 7.256721 5.774091 8.301787 7.555712 7.891461 8.231842 6.398385 6.977659 7.775974 5.085178 7.816563 9.224781 2.530845 3.111648 7.105795 8.616808 8.760392 0.000000 5.080126 6.995218 6.965024 4.787307 9.041689 2.684461 9.737603 4.704889 7.384452 6.864748 8.331943 7.440822 8.153279 8.707095 6.377718 8.596588 4.938851 6.320912 6.334533 7.169260 5.109154 9.097046 4.008798 9.612400 2.181533 9.606381 1.103518 9.372994 8.418550 8.042092 6.451856 8.932219 8.511623 9.171280 9.438581 6.553838 7.107749 9.340792 4.900930 9.133176 10.666911 3.116468 2.554218 8.617530 10.215685 10.178897 1.791991 0.000000 4.718263 7.320441 6.337334 5.739263 8.884657 3.397617 9.666531 4.925843 6.995043 7.305222 8.330939 7.174237 8.403744 8.223910 7.033979 8.119924 5.780035 5.890919 6.812043 6.639624 5.893364 8.892417 4.564813 9.700709 2.160364 9.718321 1.105499 9.286143 8.498726 7.596683 6.256064 9.314399 8.679767 8.496409 9.094951 7.053019 7.934261 8.718339 6.031707 9.384931 10.731130 2.556415 2.558041 8.753936 10.170722 10.444197 1.791107 1.791864 0.000000 C17H22N2O8 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 0 360.19049999999976 AuxInfo=1/0/N:26,27,24,25,11,12,13,14,15,16,17,20,21,18,19,22,23,9,10,3,4,1,2,7,8,5,6/E:(1,2)(3,4)(6,7)(8,9)(10,11)(12,13)(14,15)(16,17)(18,19)(20,21)(22,23)(24,25)(26,27)/CRV:12.3,13.3,14.3,15.3,16.3,17.3,20.1,21.1,22.1,23.1,24.1,25.1/rA:49O1O1O1O1OOO1O1NNCCCCCCCC3C3C3C3C3C3CCCCHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;;s9s11;s10s11;s9;s10;s14;s15;s1s9;s2s10;s3s16s18;s4s17s19;s5s7s16;s6s8s17;s5;s6;s24;s25;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s17;s24;s24;s25;s25;s26;s26;s26;s27;s27;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2748825 0.1464297 0.1383256 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= 21321 NPrTT= 109444 LenC2= 18513 LenP2D= 57003. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 314 RedAO= T EigKep= 1.75D-03 NBF= 314 NBsUse= 314 1.00D-06 EigRej= -1.00D+00 NBFU= 314 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= 303 303 303 303 303 MxSgAt= 49 MxSgA2= 49. 1 Closed 1 0 1 -1369.97463169380 -1370.10416667102 -0.129534977218 -1370.39118353860 -0.287016867581 -1368.71947804567 1.671705492925 -1370.49248849505 -1.773010449378 -1370.62675425929 -0.134265764234 -1370.64820634787 -0.021452088586 -1370.64946720132 -0.001260853445 -1370.64953724198 -0.000070040660 -1370.64955595793 -0.000018715955 -1370.64943610514 0.000119852793 -1370.64943469398 0.000001411156 -1370.64943583151 -0.000001137523 -1370.64943954805 -0.000003716548 -1370.64943963504 -0.000000086988 -1370.64943963849 -0.000000003447 -1370.64943963894 -0.000000000453 -1370.64943963909 -0.000000000147 -1370.64943963912 -0.000000000031 -1370.64943964 19 1.364478029703e+03 -8.778841885696e+03 3.258395813839e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 318724 IEndB= 318724 NGot= 939524096 MDV= 939320923 LenX= 939320923 LenY= 939221886 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 49. Will process 50 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111111111111 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= 939523288 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 760000000 NMat= 150 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 150 NMatS0= 150 NMatT0= 0 NMatD0= 150 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 150 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 147 vectors produced by pass 0 Test12= 2.15D-14 1.00D-09 XBig12= 5.30D+02 1.00D+01. AX will form 147 AO Fock derivatives at one time. 147 vectors produced by pass 1 Test12= 2.15D-14 1.00D-09 XBig12= 4.13D+02 3.54D+00. 147 vectors produced by pass 2 Test12= 2.15D-14 1.00D-09 XBig12= 9.10D-01 6.22D-02. 147 vectors produced by pass 3 Test12= 2.15D-14 1.00D-09 XBig12= 6.42D-04 2.01D-03. 98 vectors produced by pass 4 Test12= 2.15D-14 1.00D-09 XBig12= 1.56D-07 2.67D-05. 12 vectors produced by pass 5 Test12= 2.15D-14 1.00D-09 XBig12= 2.60D-11 3.98D-07. 3 vectors produced by pass 6 Test12= 2.15D-14 1.00D-09 XBig12= 5.49D-15 4.05D-09. InvSVY: IOpt=1 It= 1 EMax= 2.84D-14 Solved reduced A of dimension 701 with 150 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 216.37 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 224.454 0.029 239.732 7.517 -0.261 184.928 363.578 0.240 528.314 12.388 -1.457 308.330 (Enter /mnt/data/applications/G09/g09/l716.exe) PT10709.700S 2018-01-24T19:35:35.000+01:00 -18.80922 -18.80867 -18.77976 -18.77909 -18.76909 -18.76835 -18.74925 -18.74870 -14.05583 -14.05520 -10.04116 -10.04062 -10.00882 -10.00830 -10.00784 -10.00724 -9.96100 -9.96043 -9.94987 -9.94971 -9.94845 -9.94796 -9.94776 -9.94721 -9.92521 -9.88538 -9.88504 -1.01641 -1.01584 -0.98115 -0.97990 -0.95695 -0.95388 -0.93813 -0.93747 -0.88982 -0.88575 -0.76708 -0.75184 -0.71807 -0.70047 -0.69395 -0.66951 -0.65263 -0.64407 -0.61415 -0.58600 -0.57036 -0.55169 -0.53320 -0.51066 -0.50871 -0.50217 -0.49114 -0.48537 -0.48329 -0.45963 -0.45382 -0.45146 -0.44004 -0.42631 -0.42288 -0.41966 -0.41749 -0.41133 -0.40785 -0.39937 -0.38977 -0.38720 -0.38617 -0.37901 -0.37857 -0.37088 -0.36853 -0.36024 -0.35965 -0.35636 -0.35367 -0.35146 -0.34666 -0.34200 -0.34068 -0.33552 -0.33162 -0.32420 -0.32053 -0.31409 -0.31003 -0.30920 -0.29910 -0.29845 -0.25988 -0.25871 -0.24760 -0.24681 -0.23929 -0.23791 -0.22674 -0.22431 -0.20155 -0.19869 -0.11507 -0.10721 -0.05328 -0.05074 0.00718 0.00792 0.04860 0.04996 0.05368 0.06684 0.06842 0.07474 0.08410 0.08785 0.09596 0.10026 0.10658 0.10938 0.11587 0.11744 0.11797 0.12370 0.12863 0.13338 0.13534 0.14443 0.14627 0.15307 0.15698 0.16794 0.17018 0.17067 0.17147 0.17648 0.17672 0.18322 0.18368 0.19328 0.19423 0.19700 0.19755 0.20467 0.20789 0.20830 0.20890 0.21536 0.21712 0.22668 0.23585 0.23928 0.25129 0.25223 0.25311 0.25874 0.26190 0.27851 0.28196 0.28378 0.28839 0.28909 0.29378 0.29447 0.30242 0.30247 0.30863 0.31431 0.31758 0.32509 0.33467 0.33949 0.34168 0.34446 0.35677 0.35822 0.36013 0.36728 0.37432 0.37891 0.38773 0.39490 0.40599 0.41611 0.42412 0.42977 0.44574 0.44601 0.44983 0.45585 0.45973 0.46887 0.47084 0.47385 0.48202 0.48892 0.49483 0.51027 0.51404 0.51468 0.51808 0.52600 0.54208 0.55196 0.55338 0.55516 0.55802 0.59698 0.60963 0.63041 0.66082 0.67502 0.67723 0.68304 0.69234 0.71332 0.72988 0.73601 0.74919 0.77161 0.77428 0.79843 0.80954 0.81641 0.82273 0.83832 0.84499 0.85073 0.85557 0.86153 0.88116 0.88781 0.89041 0.89864 0.90109 0.91638 0.92828 0.93037 0.94060 0.94275 0.94600 0.96195 0.96939 0.97425 0.99658 1.01305 1.01933 1.02995 1.03207 1.04072 1.04675 1.05468 1.05985 1.08016 1.08871 1.08958 1.09371 1.09770 1.09855 1.10564 1.12731 1.13456 1.14629 1.14753 1.16615 1.17039 1.17794 1.19486 1.24488 1.24732 1.27007 1.28223 1.28954 1.31815 1.38319 1.39031 1.39501 1.41567 1.47392 1.59396 1.66960 1.67840 1.73410 1.73584 1.76047 1.78118 1.82114 1.88216 22.34020 22.35547 22.45361 22.47103 22.49432 22.50731 22.50837 22.52992 22.53553 22.57374 22.57526 22.61076 22.62709 22.62877 22.63850 22.64579 22.64708 31.47058 31.51097 41.51231 41.51914 41.53562 41.53808 41.55346 41.55656 41.58955 41.62557 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 O O O O O O O O N 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 -0.246694 -0.246182 -0.117977 -0.117390 -0.236356 -0.236412 -0.262336 -0.262128 -0.129546 -0.129491 -0.431086 -0.378756 -0.377984 -0.426180 -0.425363 -0.330596 -0.331430 0.153238 0.154228 0.081192 0.080702 0.284123 0.283470 -0.234159 -0.235043 -0.674226 -0.674175 0.225564 0.225676 0.221002 0.304362 0.220904 0.302672 0.245920 0.267824 0.267476 0.246280 0.299728 0.300569 0.262939 0.220251 0.265014 0.220292 0.253571 0.223577 0.208002 0.253205 0.223348 0.208380 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 O O O O O O O O N N C C C C C C C C C C C C C C C C C -0.246694 -0.246182 -0.117977 -0.117390 -0.236356 -0.236412 -0.262336 -0.262128 -0.129546 -0.129491 0.020155 0.146609 0.145592 0.087565 0.088393 -0.030867 -0.030861 0.153238 0.154228 0.081192 0.080702 0.284123 0.283470 0.249031 0.250262 0.010924 0.010758 0.00000 2.75360868e-02 2.47046235e+00 -3.87061237e-02 2.24454269e+02 2.91224702e-02 2.39732201e+02 7.51700281e+00 -2.60660374e-01 1.84927595e+02 -13.2767 -8.3161 -6.9664 -0.0008 -0.0007 -0.0005 18.9687 23.7665 33.3600 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 18.9215 23.6832 33.2960 42.7424 49.8999 57.0672 59.5370 61.2473 83.0441 87.8655 92.7741 96.9624 102.0130 110.0764 127.1394 149.8108 153.1611 187.6090 188.3933 215.3146 234.2246 248.3315 249.6021 292.2583 300.8780 305.4728 311.4953 314.2913 321.1711 331.2648 333.6377 354.1886 387.2936 415.0019 448.0662 458.1955 473.8817 520.2638 531.4636 543.5077 577.2161 604.4222 638.4312 649.4764 667.0973 690.3873 691.9924 731.8480 735.3736 764.2502 799.5411 801.8296 802.1129 805.3078 810.2710 813.3452 841.2239 868.3326 868.8308 915.6469 940.6940 983.1698 1003.3688 1013.4882 1014.9382 1015.8365 1024.3671 1034.6865 1044.0695 1070.5648 1084.2134 1104.8697 1115.1665 1115.2651 1131.6454 1138.5307 1138.7000 1171.4210 1171.5665 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