Gaussian 09 GINC-KIMIK2030 CBGUSER 000197574 EM64L-G09RevD.01 6-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 360.23839999999973 0 1 AuxInfo=1/0/N:27,28,9,10,11,12,13,14,21,22,23,24,19,20,17,18,15,16,25,26,5,6,7,8,1,2,3,4/E:(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)/CRV:9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,25.1,26.1,27.1,28.1/rA:54O1O1O1O1NNNNCCCCCCC3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;s9;s9;s10;s11;s12;s1s5s13;s2s6s14;s5;s6;s7s17;s8s18;s17;s18;s21;s22;s3s7s23;s4s8s24;s7;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s5;s6;s19;s20;s21;s22;s23;s24;s27;s27;s27;s28;s28;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-2055.inp" -scrdir="/scratch/" chk=000197574.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 000197574 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 16 16 16 16 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 0 0 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 1 2 3 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 17 17 18 18 19 20 21 21 22 22 23 23 24 24 27 27 27 28 28 28 15 16 25 26 15 17 41 16 18 42 19 25 27 20 26 28 10 11 29 30 12 31 32 13 33 34 14 35 36 15 37 38 16 39 40 19 21 20 22 43 44 23 45 24 46 25 47 26 48 49 50 51 52 53 54 1.2219 1.2253 1.2217 1.2181 1.4005 1.4311 1.0345 1.3997 1.4369 1.0188 1.3884 1.4383 1.4826 1.384 1.4448 1.4829 1.5335 1.5338 1.108 1.1094 1.5344 1.1056 1.1117 1.5337 1.1085 1.111 1.5355 1.1104 1.1074 1.5175 1.1085 1.113 1.5157 1.1094 1.1118 1.3836 1.4379 1.3836 1.438 1.1058 1.109 1.3583 1.1023 1.3577 1.0916 1.4547 1.0896 1.4562 1.0916 1.1116 1.1023 1.1022 1.1121 1.1028 1.103 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 15 15 17 16 16 18 19 19 25 20 20 26 10 10 10 11 11 29 9 9 9 12 12 31 9 9 9 13 13 33 10 10 10 14 14 35 11 11 11 15 15 37 12 12 12 16 16 39 1 1 5 2 2 6 5 5 19 6 6 20 7 7 17 8 8 18 17 17 23 18 18 24 21 21 25 22 22 26 3 3 7 4 4 8 7 7 7 49 49 50 8 8 8 52 52 53 5 5 5 6 6 6 7 7 7 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 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 27 27 27 28 28 28 28 28 28 17 41 41 18 42 42 25 27 27 26 28 28 11 29 30 29 30 30 12 31 32 31 32 32 13 33 34 33 34 34 14 35 36 35 36 36 15 37 38 37 38 38 16 39 40 39 40 40 5 13 13 6 14 14 19 21 21 20 22 22 17 43 43 18 44 44 23 45 45 24 46 46 25 47 47 26 48 48 7 23 23 8 24 24 49 50 51 50 51 51 52 53 54 53 54 54 124.8512 119.9117 115.182 124.4477 120.3403 115.1449 122.6994 118.3469 118.9536 122.5029 118.5223 118.9709 112.7617 109.8165 110.1056 109.1103 109.4999 105.2707 111.4092 110.1416 109.6735 110.4176 109.2909 105.7467 114.013 109.8652 109.0616 108.6816 109.1151 105.7775 112.2173 109.9097 109.9945 109.2803 109.3398 105.899 111.6919 110.4711 109.3626 111.988 107.5147 105.5554 111.6335 109.0301 109.9348 111.248 109.0801 105.7451 122.1226 122.996 114.8713 120.7588 124.7075 114.5334 122.9029 117.5415 119.555 122.2055 118.0365 119.7569 120.2177 118.1346 121.6472 120.4133 117.9523 121.6314 120.2501 118.6852 121.0643 119.936 119.2928 120.7712 122.3786 122.697 114.9204 122.6443 122.4886 114.8664 118.2626 126.8391 114.8978 118.0778 127.1773 114.7449 109.6085 111.0531 111.0649 107.9269 107.9102 109.1724 109.6611 111.1629 111.368 107.7069 107.693 109.1178 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 17 17 41 41 15 15 41 41 18 18 42 42 16 16 42 42 25 25 27 27 19 19 27 27 19 19 19 25 25 25 26 26 28 28 20 20 28 28 20 20 20 26 26 26 11 11 11 29 29 29 30 30 30 10 10 10 29 29 29 30 30 30 9 9 9 31 31 31 32 32 32 9 9 9 33 33 33 34 34 34 10 10 10 35 35 35 36 36 36 11 11 37 37 38 38 12 12 39 39 40 40 5 5 21 21 5 5 19 19 6 6 22 22 6 6 20 20 17 17 45 45 18 18 46 46 21 21 47 47 22 22 48 48 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 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 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 15 15 15 15 17 17 17 17 16 16 16 16 18 18 18 18 19 19 19 19 25 25 25 25 27 27 27 27 27 27 20 20 20 20 26 26 26 26 28 28 28 28 28 28 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 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 19 19 19 19 21 21 21 21 20 20 20 20 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 1 13 1 13 19 21 19 21 2 14 2 14 20 22 20 22 17 43 17 43 3 23 3 23 49 50 51 49 50 51 18 44 18 44 4 24 4 24 52 53 54 52 53 54 12 31 32 12 31 32 12 31 32 13 33 34 13 33 34 13 33 34 14 35 36 14 35 36 14 35 36 15 37 38 15 37 38 15 37 38 16 39 40 16 39 40 16 39 40 1 5 1 5 1 5 2 6 2 6 2 6 7 43 7 43 23 45 23 45 8 44 8 44 24 46 24 46 25 47 25 47 26 48 26 48 3 7 3 7 4 8 4 8 -1.2964 177.576 175.8691 -5.2585 3.1032 -176.6094 -174.1819 6.1054 -3.4782 176.7089 179.649 -0.1639 21.5836 -158.8076 -161.3977 18.211 -0.3101 179.9515 179.7616 0.0232 179.9485 0.1831 -0.1236 -179.8889 -179.6186 -60.4583 61.2345 0.4504 119.6107 -118.6966 -0.2416 -179.617 179.0341 -0.3413 -179.9536 0.0726 0.7738 -179.2 177.7569 -63.2535 58.6563 -2.9414 116.0483 -122.0419 168.5884 -68.5283 47.4552 -69.5022 53.381 169.3646 45.9675 168.8508 -75.1657 -61.2341 61.029 176.5423 176.4588 -61.2781 54.2352 61.7254 -176.0115 -60.4982 -164.4129 -42.5913 73.6294 72.8621 -165.3163 -49.0956 -43.0567 78.765 -165.0143 -63.5947 61.7579 177.5176 173.4948 -61.1526 54.6071 58.5995 -176.0479 -60.2882 74.0395 -162.6483 -47.1531 -48.1407 75.1715 -169.3333 -163.6305 -40.3183 75.177 -85.7711 95.3675 149.7201 -29.1413 34.2086 -144.6528 -18.8927 160.9117 -140.9368 38.8676 102.7952 -77.4005 -179.6148 0.1143 0.0924 179.8214 179.9703 0.2024 0.2476 -179.5202 179.6561 -0.9919 0.0539 179.4059 -179.3094 0.7608 0.3093 -179.6205 -0.3779 178.8669 179.3844 -1.3708 -0.4917 179.8163 179.4371 -0.255 -179.5765 0.1652 1.1243 -179.134 -179.6706 0.3004 0.0431 -179.986 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 294 324 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 54 54 54 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 24310 NPrTT= 123922 LenC2= 20138 LenP2D= 60524. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 332 RedAO= T EigKep= 1.13D-03 NBF= 332 NBsUse= 332 1.00D-06 EigRej= -1.00D+00 NBFU= 332 Using GEDIIS/GDIIS optimizer. local minimum Step number 24 out of a maximum of 294 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00041 0.00109 0.00277 0.00377 0.00448 0.00522 0.00595 0.00647 0.00774 0.01120 0.01176 0.01188 0.01308 0.01347 0.01423 0.01475 0.01554 0.01672 0.01724 0.01738 0.01828 0.01836 0.01972 0.01995 0.02056 0.02069 0.02093 0.02144 0.02195 0.02241 0.02265 0.02612 0.03147 0.03463 0.03571 0.03699 0.04042 0.04283 0.04305 0.04476 0.04756 0.04823 0.04913 0.05074 0.05404 0.05600 0.07266 0.07289 0.07524 0.07580 0.07684 0.08393 0.08445 0.08486 0.08584 0.09311 0.09357 0.12251 0.12337 0.12494 0.12922 0.13008 0.15231 0.15444 0.15852 0.15922 0.15979 0.15999 0.16000 0.16001 0.16002 0.16003 0.16004 0.16028 0.16036 0.16153 0.16396 0.21559 0.21924 0.22224 0.22358 0.22372 0.22965 0.23409 0.23488 0.23668 0.23915 0.24299 0.24640 0.24677 0.24858 0.25000 0.25004 0.25048 0.25065 0.26080 0.27741 0.28414 0.28577 0.29110 0.29564 0.30019 0.30872 0.31693 0.32298 0.32374 0.32410 0.32465 0.32483 0.32528 0.32607 0.32669 0.32739 0.32769 0.32821 0.32843 0.32872 0.32994 0.33127 0.33190 0.33351 0.33380 0.33417 0.33445 0.33467 0.34262 0.34284 0.34632 0.34682 0.34871 0.35593 0.36259 0.36805 0.37429 0.37989 0.39428 0.39890 0.40987 0.42277 0.42653 0.44520 0.44911 0.45600 0.45759 0.46264 0.46937 0.48381 0.51943 0.52104 0.54509 0.58982 0.69972 0.92705 0.94735 0.95862 1.17470 RFO step: Lambda=-2.38972517D-08. 1 2 0.00089843 0.00000045 0.00000033 0.00000001 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 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2.06498 2.08029 2.08547 2.08539 2.07965 2.08491 2.08463 2.21380 2.06119 2.00743 2.24684 2.02754 2.00874 2.16097 2.07169 2.05052 2.15870 2.07475 2.04974 1.98586 1.92314 1.90742 1.90205 1.89125 1.84888 1.97701 1.92397 1.90229 1.91671 1.88902 1.85011 1.98559 1.91907 1.90967 1.89248 1.88469 1.86846 1.97665 1.90317 1.92676 1.88907 1.90364 1.86060 1.95301 1.93326 1.89402 1.93799 1.86734 1.87477 1.96040 1.91299 1.92838 1.88042 1.91691 1.86150 2.15094 2.11711 2.01502 2.12748 2.15023 2.00518 2.16192 2.06113 2.06013 2.16035 2.05891 2.06392 2.11240 2.06160 2.10919 2.11226 2.05425 2.11667 2.10746 2.07472 2.10100 2.10780 2.08756 2.08783 2.14109 2.12297 2.01913 2.13818 2.12394 2.02106 2.10926 2.18961 1.98432 2.10827 2.18941 1.98551 1.87040 1.92621 1.92593 1.91532 1.91620 1.90950 1.87145 1.92644 1.92560 1.91287 1.91450 1.91258 -0.01506 -3.14059 3.08228 -0.04324 0.00107 -3.13545 -3.09745 0.04922 0.02356 -3.09272 -3.13163 0.03528 0.00193 -3.13802 -3.12619 0.01705 -0.00266 3.14102 3.13961 0.00011 -3.13967 0.00242 0.00125 -3.13985 3.13193 -1.06640 1.04617 -0.00902 2.07584 -2.09479 0.00306 -3.13759 -3.13881 0.00373 3.13854 -0.00331 -0.00278 3.13855 3.12737 -1.07315 1.04321 -0.01448 2.06818 -2.09864 2.48456 -1.64315 0.38061 -1.65656 0.49891 2.52267 0.36820 2.52368 -1.73575 -1.11917 1.00717 3.05462 3.01043 -1.14642 0.90103 1.00618 3.13252 -1.10321 -2.84771 -0.74331 1.29523 1.27602 -2.90277 -0.86423 -0.73625 1.36816 -2.87649 -1.09873 1.07400 3.12800 3.04344 -1.06701 0.98699 1.02459 -3.08587 -1.03187 1.16544 -3.02806 -0.98163 -0.94694 1.14274 -3.09401 -2.96472 -0.87504 1.17140 -1.23847 1.88740 2.87462 -0.28270 0.83386 -2.32346 0.38130 -2.78598 -1.72724 1.38867 2.53480 -0.63247 -3.13558 0.00386 0.00093 3.14038 3.13760 -0.00620 0.00079 3.14017 -3.14127 -0.00066 -0.00132 3.13929 3.14023 -0.00163 0.00019 3.14151 -0.00090 3.14094 -3.14025 0.00159 -0.00070 3.14080 3.14117 -0.00052 3.14149 -0.00063 -0.00034 3.14073 -3.13975 0.00212 0.00193 -3.13938 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000029 0.000006 0.005292 0.000898 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -8.111648e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 1 2 3 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 17 17 18 18 19 20 21 21 22 22 23 23 24 24 27 27 27 28 28 28 15 16 25 26 15 17 41 16 18 42 19 25 27 20 26 28 10 11 29 30 12 31 32 13 33 34 14 35 36 15 37 38 16 39 40 19 21 20 22 43 44 23 45 24 46 25 47 26 48 49 50 51 52 53 54 1.2751 1.2783 1.276 1.2714 1.3893 1.4236 1.0329 1.3825 1.4271 1.0232 1.3852 1.442 1.4806 1.3815 1.4466 1.4826 1.5545 1.5499 1.1071 1.1082 1.5482 1.1084 1.1065 1.5573 1.1085 1.1063 1.5433 1.1061 1.1068 1.5308 1.106 1.1053 1.5362 1.1097 1.109 1.3957 1.44 1.3945 1.4386 1.0911 1.09 1.3845 1.0964 1.3828 1.0982 1.4566 1.0933 1.4583 1.0927 1.1008 1.1036 1.1035 1.1005 1.1033 1.1031 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 15 15 17 16 16 18 19 19 25 20 20 26 10 10 10 11 11 29 9 9 9 12 12 31 9 9 9 13 13 33 10 10 10 14 14 35 11 11 11 15 15 37 12 12 12 16 16 39 1 1 5 2 2 6 5 5 19 6 6 20 7 7 17 8 8 18 17 17 23 18 18 24 21 21 25 22 22 26 3 3 7 4 4 8 7 7 7 49 49 50 8 8 8 52 52 53 5 5 5 6 6 6 7 7 7 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 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 27 27 27 28 28 28 28 28 28 17 41 41 18 42 42 25 27 27 26 28 28 11 29 30 29 30 30 12 31 32 31 32 32 13 33 34 33 34 34 14 35 36 35 36 36 15 37 38 37 38 38 16 39 40 39 40 40 5 13 13 6 14 14 19 21 21 20 22 22 17 43 43 18 44 44 23 45 45 24 46 46 25 47 47 26 48 48 7 23 23 8 24 24 49 50 51 50 51 51 52 53 54 53 54 54 126.842 118.0931 115.0206 128.7314 116.1732 115.0913 123.8155 118.6982 117.4863 123.6838 118.8748 117.4414 113.7791 110.1833 109.2888 108.9815 108.3635 105.9331 113.2769 110.2354 108.9928 109.8188 108.2317 106.0027 113.7698 109.9514 109.4134 108.4362 107.9839 107.0533 113.2474 109.0495 110.3959 108.2353 109.0701 106.6055 111.8972 110.7711 108.5207 111.0367 106.9932 107.4125 112.3262 109.6057 110.4844 107.7384 109.8332 106.6556 123.2376 121.302 115.454 121.8975 123.199 114.8868 123.8696 118.0941 118.0356 123.7795 117.9662 118.2543 121.0311 118.1184 120.8504 121.0241 117.6977 121.2781 120.7506 118.8711 120.3782 120.7678 119.6075 119.6246 122.6752 121.6384 115.6863 122.5095 121.6944 115.7961 120.8514 125.4568 113.6918 120.795 125.4448 113.7602 107.1672 110.3612 110.3511 109.7453 109.7826 109.4061 107.2272 110.3774 110.3288 109.5969 109.6936 109.5832 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 17 17 41 41 15 15 41 41 18 18 42 42 16 16 42 42 25 25 27 27 19 19 27 27 19 19 19 25 25 25 26 26 28 28 20 20 28 28 20 20 20 26 26 26 11 11 11 29 29 29 30 30 30 10 10 10 29 29 29 30 30 30 9 9 9 31 31 31 32 32 32 9 9 9 33 33 33 34 34 34 10 10 10 35 35 35 36 36 36 11 11 37 37 38 38 12 12 39 39 40 40 5 5 21 21 5 5 19 19 6 6 22 22 6 6 20 20 17 17 45 45 18 18 46 46 21 21 47 47 22 22 48 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 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 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 15 15 15 15 17 17 17 17 16 16 16 16 18 18 18 18 19 19 19 19 25 25 25 25 27 27 27 27 27 27 20 20 20 20 26 26 26 26 28 28 28 28 28 28 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 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 19 19 19 19 21 21 21 21 20 20 20 20 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 1 13 1 13 19 21 19 21 2 14 2 14 20 22 20 22 17 43 17 43 3 23 3 23 49 50 51 49 50 51 18 44 18 44 4 24 4 24 52 53 54 52 53 54 12 31 32 12 31 32 12 31 32 13 33 34 13 33 34 13 33 34 14 35 36 14 35 36 14 35 36 15 37 38 15 37 38 15 37 38 16 39 40 16 39 40 16 39 40 1 5 1 5 1 5 2 6 2 6 2 6 7 43 7 43 23 45 23 45 8 44 8 44 24 46 24 46 25 47 25 47 26 48 26 48 3 7 3 7 4 8 4 -0.8448 -179.9377 176.6035 -2.4894 0.0234 -179.6862 -177.4924 2.798 1.3444 -177.2135 -179.4385 2.0036 0.1364 -179.7701 -179.0878 1.0057 -0.151 179.9594 179.8897 0.0001 -179.8674 0.1267 0.0923 -179.9135 179.55 -60.9904 60.0512 -0.4118 119.0477 -119.9107 0.1682 -179.7758 -179.8514 0.2046 179.8134 -0.1781 -0.1673 179.8413 179.1447 -61.5297 59.7298 -0.8737 118.452 -120.2886 142.352 -94.1473 21.8043 -94.9194 28.5814 144.5329 21.0901 144.5908 -99.4576 -64.1299 57.7069 175.0117 172.4845 -65.6786 51.6261 57.6464 179.4833 -63.212 -163.1421 -42.5691 74.2352 73.1287 -166.2983 -49.494 -42.1638 78.4092 -164.7865 -62.9672 61.5199 179.2037 174.3601 -61.1528 56.531 58.6883 -176.8246 -59.1408 66.7888 -173.4816 -56.2324 -54.2449 65.4848 -177.2661 -169.8558 -50.1262 67.123 -70.9597 108.1523 164.7012 -16.1868 47.7785 -133.1095 21.8329 -159.6303 -98.978 79.5588 145.2194 -36.2438 -179.6498 0.2368 0.06 179.9465 179.769 -0.3578 0.0422 179.9154 -179.984 -0.042 -0.0778 179.8642 179.9279 -0.0868 0.0161 180.0014 -0.0601 179.9557 -179.9314 0.0844 -0.0397 179.9568 179.975 -0.0285 179.9731 -0.0207 -0.0419 179.9643 -179.8779 0.1131 0.1254 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 360.23839999999973 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1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 46 H 1S 2S 47 H 1S 2S 48 H 1S 2S 49 H 1S 2S 50 H 1S 2S 51 H 1S 2S 52 H 1S 2S 53 H 1S 2S 54 H 1S 2S 1 8.9657 -3.5613 -1.8865 9.8298 -178.8716 -165.9040 -171.8441 -23.8788 -7.9266 13.3805 -6.6650 6.3026 0.3624 -23.8788 -7.9266 13.3805 147.8916 -21.2260 -8.7878 64.2623 27.7235 7.0291 21.4885 8.0933 -87.8781 -43.7350 -7225.4974 -8801.4828 -1192.2633 -511.3932 -25.7422 -1331.2452 398.0564 85.0152 366.5059 -2982.7936 -1419.1159 -1887.7377 388.8553 97.0873 -191.4466 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 360.23839999999973 AuxInfo=1/0/N:27,28,9,10,11,12,13,14,21,22,23,24,19,20,17,18,15,16,25,26,5,6,7,8,1,2,3,4/E:(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)/CRV:9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,25.1,26.1,27.1,28.1/rA:54O1O1O1O1NNNNCCCCCCC3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;s9;s9;s10;s11;s12;s1s5s13;s2s6s14;s5;s6;s7s17;s8s18;s17;s18;s21;s22;s3s7s23;s4s8s24;s7;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s5;s6;s19;s20;s21;s22;s23;s24;s27;s27;s27;s28;s28;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.1948663 0.0933918 0.0753393 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= 323 323 323 323 323 MxSgAt= 54 MxSgA2= 54. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 54 54 54 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 54 54 54 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 54 54 54 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 54 54 54 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 54 54 54 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 54 54 54 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 54 54 54 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 54 54 54 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 54 54 54 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 54 54 54 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 54 54 54 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 54 54 54 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 54 54 54 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 54 54 54 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 54 54 54 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 54 54 54 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 54 54 54 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 54 54 54 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 54 54 54 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 54 54 54 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 54 54 54 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 54 54 54 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 54 54 54 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 24310 NPrTT= 123922 LenC2= 19608 LenP2D= 58575. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 332 RedAO= T EigKep= 1.31D-03 NBF= 332 NBsUse= 332 1.00D-06 EigRej= -1.00D+00 NBFU= 332 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 314 315 315 316 316 MxSgAt= 54 MxSgA2= 54. 1 Closed 1 0 1 -1295.36252924532 -1295.39814390407 -0.035614658753 -1295.38105494269 0.017088961379 -1292.87214793317 2.508907009526 -1292.87218619568 -0.000038262512 -1289.60958670698 3.262599488696 -1283.52380625884 6.085780448147 -1283.73978807118 -0.215981812338 -1295.20203186740 -11.462243796221 -1294.27791827519 0.924113592211 -1295.93755104352 -1.659632768331 -1295.93804476537 -0.000493721856 -1296.00120175813 -0.063156992756 -1296.00566526264 -0.004463504509 -1296.00659702567 -0.000931763028 -1296.00695737773 -0.000360352061 -1296.00698767876 -0.000030301031 -1296.00699612337 -0.000008444612 -1296.00699841816 -0.000002294792 -1296.00700040323 -0.000001985071 -1296.00700159054 -0.000001187308 -1296.00700250483 -0.000000914290 -1296.00700265886 -0.000000154029 -1296.00700266734 -0.000000008480 -1296.00700266963 -0.000000002286 -1296.00700266989 -0.000000000259 -1296.00700266972 0.000000000162 -1296.00700267 27 1.290814402888e+03 -8.301204267746e+03 3.075162522262e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 353314 IEndB= 353314 NGot= 939524096 MDV= 939297979 LenX= 939297979 LenY= 939187314 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. 3.52738713e+00 -1.40110960e+00 -7.42224106e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 8 8 8 8 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.015918645 0.068533551 0.005995722 -0.023861460 0.054536403 0.027799368 -0.070531738 0.002190520 -0.030495890 -0.064332396 -0.025215301 0.033345103 -0.001383838 -0.001976160 -0.002497157 -0.006875185 0.005823427 0.006198046 0.010959256 0.003634655 0.005587144 0.009754456 0.008510563 -0.004860547 0.003033937 0.003521809 -0.003200099 -0.003739740 0.000832628 0.002209199 0.010878305 0.010294408 -0.002067051 0.001538023 -0.000625595 -0.003077555 0.002698161 -0.002129729 0.014652973 0.009703746 -0.002979633 -0.007498788 0.009924082 -0.067647524 -0.002732247 0.020489714 -0.062937464 -0.028487977 0.015811417 -0.007890645 0.004907464 0.013630348 -0.002598321 -0.006391639 -0.005454575 0.016011745 0.000205393 -0.007902972 0.011616737 0.001401140 0.018825699 -0.003357476 0.007948107 0.014773684 0.010568050 -0.008890528 -0.017098460 0.001624483 -0.007850353 -0.017576826 -0.009628339 0.008793440 0.048756821 0.002215374 0.021691416 0.045558129 0.021863012 -0.024131138 -0.008882415 0.000297431 -0.003597304 -0.010354253 -0.002222351 0.004328671 0.000919405 -0.000370080 -0.000059893 -0.000282141 -0.001534583 0.001198178 0.002774085 -0.000493336 -0.000321523 0.003201682 0.000021863 -0.005356703 0.000225000 -0.000920734 0.000017314 -0.001045810 -0.001588919 0.001520047 0.000907309 -0.000882085 0.001850183 0.000583756 0.000032022 0.000603665 -0.001700428 0.001400907 -0.001861318 -0.001703914 -0.000486304 -0.005306119 -0.003479991 -0.001939299 0.002202923 -0.000821051 0.001126148 -0.000220704 -0.002414424 0.003802283 0.002715156 0.004771304 0.001073607 -0.001943428 -0.004881494 -0.009359039 -0.003772878 -0.005129297 -0.019103458 0.005337704 -0.001057752 0.010860881 -0.002902740 0.002651506 -0.002927291 -0.000761587 -0.001312052 -0.002663988 -0.001099135 0.000245481 -0.001305561 0.000053436 0.007160080 -0.004417981 0.002238868 0.001902642 -0.000913846 0.001768206 0.002725137 -0.000478446 -0.000164256 0.008317849 -0.001523639 -0.003486765 0.002554518 0.000136260 -0.000600619 0.002465324 -0.000411642 -0.000932926 0.070531738 0.016130311 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1296.03690818164 -1296.03693961289 -0.000031431252 -1296.03693945971 0.000000153186 -1296.03693972915 -0.000000269443 -1296.03693978029 -0.000000051136 -1296.03693978726 -0.000000006975 -1296.03693978763 -0.000000000369 -1296.03693978764 -0.000000000014 -1296.03693978772 -0.000000000073 -1296.03693979 9 1.289791268868e+03 -8.147945873808e+03 2.999013226154e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 353314 IEndB= 353314 NGot= 939524096 MDV= 939297979 LenX= 939297979 LenY= 939187314 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 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-14.081064 -14.054684 -14.034189 -10.043761 -10.011520 -9.997996 -9.985433 -9.984868 -9.973198 -9.953372 -9.951376 -9.942597 -9.940808 -9.940646 -9.934385 -9.922295 -9.921228 -9.915257 -9.907219 -9.906450 -9.904335 -9.902271 -9.898265 -0.989911 -0.957856 -0.943083 -0.930842 -0.905184 -0.889902 -0.870413 -0.850773 -0.778364 -0.752792 -0.745421 -0.726142 -0.709035 -0.685914 -0.677477 -0.665939 -0.648170 -0.630730 -0.612057 -0.593687 -0.589408 -0.574338 -0.561925 -0.549416 -0.538764 -0.519876 -0.515663 -0.490591 -0.485081 -0.470454 -0.455829 -0.448029 -0.447338 -0.438596 -0.436677 -0.431660 -0.428197 -0.418463 -0.417620 -0.414120 -0.411777 -0.404347 -0.397159 -0.390559 -0.384878 -0.376093 -0.374951 -0.369605 -0.364964 -0.359270 -0.354692 -0.352123 -0.348970 -0.344560 -0.338681 -0.333495 -0.331487 -0.325683 -0.323862 -0.320627 -0.314242 -0.296488 -0.292306 -0.289787 -0.284525 -0.281943 -0.270381 -0.261154 -0.250666 -0.233533 -0.215140 -0.200774 -0.198385 -0.189286 -0.168149 -0.096588 -0.078061 -0.068521 -0.039502 -0.023897 0.009353 0.012733 0.046774 0.056870 0.059965 0.068919 0.076016 0.082523 0.083565 0.089276 0.091970 0.098287 0.103653 0.105209 0.109825 0.111203 0.115504 0.116847 0.123564 0.127604 0.130922 0.134596 0.143675 0.146715 0.148594 0.152951 0.156409 0.159735 0.163299 0.165090 0.167629 0.174678 0.177048 0.180179 0.183522 0.188364 0.191185 0.195006 0.202002 0.203831 0.204761 0.209058 0.215431 0.221437 0.225032 0.226115 0.229029 0.232607 0.240999 0.247364 0.253153 0.254252 0.262185 0.265617 0.268041 0.272356 0.275338 0.282560 0.287039 0.291573 0.297390 0.301826 0.305135 0.306270 0.311825 0.312461 0.320033 0.322504 0.329575 0.335380 0.337168 0.340047 0.342688 0.348935 0.357979 0.360268 0.366860 0.368791 0.372651 0.375843 0.379702 0.382934 0.385747 0.390871 0.397627 0.399822 0.400215 0.406653 0.411415 0.420628 0.423066 0.431955 0.435059 0.437518 0.444686 0.452803 0.456856 0.463369 0.467009 0.473004 0.475014 0.478829 0.488906 0.495772 0.500070 0.514320 0.520526 0.526580 0.533599 0.538401 0.553846 0.562981 0.574700 0.579450 0.596312 0.602433 0.611479 0.614569 0.633155 0.639990 0.650898 0.665548 0.672461 0.720720 0.724701 0.751991 0.755888 0.777406 0.781015 0.784445 0.788657 0.802499 0.809735 0.816503 0.830143 0.836831 0.848707 0.858015 0.860905 0.872913 0.880448 0.891060 0.892620 0.902895 0.906655 0.912295 0.925385 0.930162 0.949452 0.958345 0.972533 0.979674 0.983088 0.987938 0.995370 1.004541 1.006946 1.023197 1.028347 1.040483 1.045325 1.050755 1.063388 1.069466 1.088677 1.105250 1.122482 1.127178 1.134843 1.145759 1.146423 1.158256 1.169436 1.176416 1.195217 1.205245 1.216741 1.247555 1.269601 1.282761 1.295181 1.318234 1.345986 1.356652 1.374620 1.403137 1.419142 1.439362 1.457911 1.476660 1.490335 1.537969 1.704635 1.722030 1.730052 1.769131 22.282501 22.315504 22.411736 22.445156 22.473726 22.507724 22.515794 22.536107 22.547231 22.561980 22.569605 22.579225 22.619165 22.630612 22.651672 22.660254 22.672309 22.672874 22.696098 22.735272 31.463906 31.467177 31.490663 31.541838 41.550733 41.567260 41.567540 41.593154 29.116704 29.117652 29.117518 29.117897 22.044409 22.045845 22.045868 22.043918 15.957814 15.957510 15.957718 15.957624 15.956073 15.954400 15.954716 15.955980 15.956755 15.956162 15.954356 15.954406 15.956811 15.954273 15.957953 15.954353 15.956130 15.958129 15.958636 15.958191 2.424943 2.294800 2.411095 2.291032 2.170669 2.214601 2.210791 2.171700 1.633218 1.400831 1.605029 1.459704 1.702849 1.626751 1.641291 1.594163 1.578445 1.651593 1.542800 1.594894 1.596595 1.588478 1.587226 1.534362 1.485105 1.398800 1.423036 1.508821 1.400196 1.310146 1.471894 1.493791 1.110392 1.465752 1.204911 1.260877 1.133546 1.436102 1.328949 1.125153 1.527347 1.727460 1.303746 1.212002 1.308557 1.397866 1.331456 1.348242 1.280812 1.351885 1.493902 1.291387 2.111925 1.546022 1.461623 1.497744 1.567922 1.402052 2.183688 1.375204 1.299194 1.372054 1.197397 1.520150 1.367231 1.422768 1.669749 1.472724 2.322301 1.791431 2.383643 2.355539 1.877208 2.381732 1.878541 1.588911 2.017222 1.573074 2.022256 2.011250 2.047473 1.323620 1.512518 1.288784 1.896618 1.314311 1.454498 1.326499 1.263514 1.406007 1.441995 1.349359 1.212430 1.308332 1.611372 1.181090 1.434221 1.328096 1.655011 1.386895 1.419634 1.254521 1.542154 1.468129 1.292219 1.612442 1.815447 1.403454 1.455646 1.027606 1.481267 1.435643 1.284746 1.408477 1.011788 1.623600 1.361962 1.395896 1.529552 1.589543 1.464150 1.536311 1.677574 1.487131 1.572446 1.447264 1.506301 1.660786 1.533906 1.351795 1.508071 1.493602 1.476800 1.385561 1.439813 1.573390 1.403746 1.409605 1.427016 1.542805 1.683768 1.930621 1.834947 1.638952 1.642932 1.709608 2.054762 1.636873 1.718962 1.712580 2.034421 2.011907 1.662806 2.181092 2.021845 1.972799 1.881987 1.976430 1.796839 1.898636 1.920759 1.772428 1.804387 2.116821 2.035085 2.114627 1.747190 1.870526 2.168559 1.812493 1.861529 2.026882 1.913059 2.264488 2.245551 2.587049 2.362872 2.247438 2.325827 1.911298 2.371300 2.202483 2.591352 2.123019 2.104188 2.159539 2.181192 2.895260 2.065704 2.619818 2.514217 2.861779 2.336817 2.018007 1.976726 2.430763 2.312192 2.401819 2.269662 2.225240 2.059441 2.231948 2.205807 2.379886 2.557202 2.453823 2.668051 2.677507 2.773365 2.562623 2.606377 2.683943 2.683093 2.639279 2.731841 2.789126 2.703471 2.629803 2.836894 2.981798 2.648897 2.856844 2.843061 2.718323 2.865081 2.799365 2.837843 2.767285 2.868293 2.846677 2.888633 2.858204 2.860161 2.938015 2.955147 3.087398 2.826469 2.857607 2.948209 2.848136 2.846883 2.570600 2.702337 2.613930 2.804729 2.711061 2.870699 2.761424 2.685996 2.742675 2.731610 2.635875 2.661193 2.663783 2.824979 2.792010 2.866558 2.759771 2.802476 2.743987 2.807544 2.894125 2.960706 2.977431 3.159296 3.576838 3.288181 3.654154 3.413330 3.081266 3.288530 3.968134 5.216384 5.104086 5.215359 5.158255 57.406801 57.406925 57.407473 57.407828 57.408111 57.407095 57.412329 57.395752 57.392478 57.396169 57.401011 57.399669 57.394373 57.400049 57.390625 57.385289 57.378009 57.389084 57.387456 57.388431 80.072120 80.071804 80.072164 80.070842 105.843922 105.843737 105.843953 105.842955 1.289791268868D+03 PT21815S Mon Nov 6 12:20:54 2017 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|27 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|28 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S|49 H 1S|2S|50 H 1S|2S|51 H 1S|2S|52 H 1S|2S|53 H 1S|2S|54 H 1S|2S 1.13240 0.85930 0.96693 0.83683 1.24103 1.08050 1.10311 0.40148 0.22435 0.39324 1.13234 0.85934 0.95814 0.85211 1.22313 1.15042 1.06976 0.38205 0.29045 0.35635 1.13240 0.85929 0.96562 0.83844 1.06041 1.29323 1.06915 0.23901 0.43343 0.36656 1.13241 0.85927 0.96759 0.83854 1.07032 1.29741 1.05246 0.24643 0.43073 0.34669 1.15915 0.83105 0.81983 0.77809 0.98482 1.01578 1.11446 0.20351 0.19129 0.40002 1.15915 0.83109 0.82187 0.76511 1.00821 0.99576 1.11127 0.23710 0.14972 0.39830 1.15927 0.83096 0.83181 0.71536 1.00121 0.97499 1.08632 0.11207 0.09957 0.35001 1.15928 0.83096 0.83282 0.71717 0.99790 0.98295 1.07978 0.13816 0.08625 0.34486 1.17427 0.81422 0.72204 0.62622 0.92376 0.86069 0.88215 0.20558 0.06311 0.12485 1.17427 0.81424 0.72324 0.61619 0.91755 0.87265 0.87870 0.21216 0.06396 0.12821 1.17429 0.81422 0.72418 0.62700 0.87915 0.91559 0.86487 0.14239 0.18753 0.08723 1.17428 0.81422 0.72346 0.63076 0.92156 0.84968 0.89124 0.18871 0.03934 0.14130 1.17423 0.81415 0.72217 0.67046 0.86291 0.92724 0.90082 0.09706 0.22199 0.17255 1.17422 0.81415 0.72152 0.66869 0.87659 0.90766 0.90829 0.14811 0.16090 0.20254 1.17449 0.81403 0.78898 0.25255 0.88727 0.84685 0.77170 0.06443 0.05891 0.14672 1.17450 0.81402 0.79202 0.25174 0.88643 0.83207 0.78280 0.05421 0.03412 0.11695 1.17425 0.81411 0.75282 0.31911 0.82362 0.93465 0.85714 -0.05250 -0.17525 0.16333 1.17424 0.81419 0.75119 0.31330 0.82564 0.92912 0.86219 -0.03681 -0.17485 0.14359 1.17433 0.81408 0.75492 0.53094 0.82168 0.97680 0.80409 0.07831 0.12885 0.19816 1.17433 0.81401 0.75864 0.47942 0.82533 0.97716 0.79863 0.07134 0.10216 0.18640 1.17436 0.81391 0.75843 0.50105 0.91543 0.92861 0.78601 0.05158 0.09542 0.20033 1.17437 0.81405 0.75618 0.50761 0.92135 0.91155 0.79641 0.13289 0.06441 0.21778 1.17431 0.81406 0.75002 0.53303 0.91234 0.91021 0.82377 0.02369 0.15089 0.22035 1.17433 0.81410 0.75362 0.52678 0.88768 0.93959 0.81198 0.00616 0.17612 0.18718 1.17444 0.81403 0.79025 0.21718 0.86131 0.88018 0.79256 0.09327 0.11481 0.15278 1.17445 0.81405 0.79190 0.21135 0.88537 0.84416 0.80296 0.08980 0.11147 0.14672 1.17423 0.81438 0.73253 0.71291 0.94995 0.78226 0.96167 0.20738 0.09834 0.20912 1.17422 0.81436 0.73141 0.72597 0.89020 0.85540 0.95025 0.16884 0.12904 0.20039 0.51467 0.27857 0.51361 0.26951 0.51586 0.27287 0.51527 0.25702 0.51394 0.27876 0.51163 0.25554 0.51058 0.28014 0.51431 0.26801 0.51297 0.26547 0.50599 0.25541 0.50958 0.25458 0.50600 0.24617 0.47763 0.15476 0.49640 0.19171 0.49295 0.17937 0.50031 0.24902 0.51314 0.26268 0.51640 0.24802 0.51283 0.24392 0.51028 0.23574 0.49751 0.21785 0.51058 0.24816 0.51074 0.24910 0.49692 0.21664 0.50935 0.24502 0.51049 0.23549 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 O O O O N N N N C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H -0.239157 -0.274098 -0.257539 -0.241851 -0.497993 -0.477577 -0.161581 -0.170124 -0.396901 -0.401158 -0.416442 -0.374552 -0.563566 -0.582685 0.194080 0.261138 0.388739 0.398212 -0.282152 -0.187425 -0.225146 -0.296602 -0.312671 -0.277539 0.109184 0.127762 -0.642767 -0.640083 0.206759 0.216875 0.211264 0.227704 0.207294 0.232826 0.209281 0.217680 0.221557 0.238600 0.235848 0.247828 0.367602 0.311883 0.327686 0.250663 0.224175 0.235576 0.243257 0.253979 0.284634 0.241268 0.240162 0.286435 0.245634 0.254024 0.00000 -14.08106 -14.05468 -14.03419 -10.04376 -10.01152 -9.99800 -9.98543 -9.98487 -9.97320 -9.95337 -9.95138 -9.94260 -9.94081 -9.94065 -9.93439 -9.92229 -9.92123 -9.91526 -9.90722 -9.90645 -9.90434 -9.90227 -9.89826 -0.98991 -0.95786 -0.94308 -0.93084 -0.90518 -0.88990 -0.87041 -0.85077 -0.77836 -0.75279 -0.74542 -0.72614 -0.70904 -0.68591 -0.67748 -0.66594 -0.64817 -0.63073 -0.61206 -0.59369 -0.58941 -0.57434 -0.56192 -0.54942 -0.53876 -0.51988 -0.51566 -0.49059 -0.48508 -0.47045 -0.45583 -0.44803 -0.44734 -0.43860 -0.43668 -0.43166 -0.42820 -0.41846 -0.41762 -0.41412 -0.41178 -0.40435 -0.39716 -0.39056 -0.38488 -0.37609 -0.37495 -0.36960 -0.36496 -0.35927 -0.35469 -0.35212 -0.34897 -0.34456 -0.33868 -0.33349 -0.33149 -0.32568 -0.32386 -0.32063 -0.31424 -0.29649 -0.29231 -0.28979 -0.28453 -0.28194 -0.27038 -0.26115 -0.25067 -0.23353 -0.21514 -0.20077 -0.19838 -0.18929 -0.16815 -0.09659 -0.07806 -0.06852 -0.03950 -0.02390 0.00935 0.01273 0.04677 0.05687 0.05997 0.06892 0.07602 0.08252 0.08356 0.08928 0.09197 0.09829 0.10365 0.10521 0.10983 0.11120 0.11550 0.11685 0.12356 0.12760 0.13092 0.13460 0.14367 0.14672 0.14859 0.15295 0.15641 0.15974 0.16330 0.16509 0.16763 0.17468 0.17705 0.18018 0.18352 0.18836 0.19119 0.19501 0.20200 0.20383 0.20476 0.20906 0.21543 0.22144 0.22503 0.22612 0.22903 0.23261 0.24100 0.24736 0.25315 0.25425 0.26218 0.26562 0.26804 0.27236 0.27534 0.28256 0.28704 0.29157 0.29739 0.30183 0.30513 0.30627 0.31183 0.31246 0.32003 0.32250 0.32957 0.33538 0.33717 0.34005 0.34269 0.34893 0.35798 0.36027 0.36686 0.36879 0.37265 0.37584 0.37970 0.38293 0.38575 0.39087 0.39763 0.39982 0.40022 0.40665 0.41141 0.42063 0.42307 0.43195 0.43506 0.43752 0.44469 0.45280 0.45686 0.46337 0.46701 0.47300 0.47501 0.47883 0.48891 0.49577 0.50007 0.51432 0.52053 0.52658 0.53360 0.53840 0.55385 0.56298 0.57470 0.57945 0.59631 0.60243 0.61148 0.61457 0.63315 0.63999 0.65090 0.66555 0.67246 0.72072 0.72470 0.75199 0.75589 0.77741 0.78101 0.78444 0.78866 0.80250 0.80974 0.81650 0.83014 0.83683 0.84871 0.85801 0.86090 0.87291 0.88045 0.89106 0.89262 0.90289 0.90666 0.91229 0.92539 0.93016 0.94945 0.95835 0.97253 0.97967 0.98309 0.98794 0.99537 1.00454 1.00695 1.02320 1.02835 1.04048 1.04533 1.05075 1.06339 1.06947 1.08868 1.10525 1.12248 1.12718 1.13484 1.14576 1.14642 1.15826 1.16944 1.17642 1.19522 1.20524 1.21674 1.24756 1.26960 1.28276 1.29518 1.31823 1.34599 1.35665 1.37462 1.40314 1.41914 1.43936 1.45791 1.47666 1.49033 1.53797 1.70464 1.72203 1.73005 1.76913 22.28250 22.31550 22.41174 22.44516 22.47373 22.50772 22.51579 22.53611 22.54723 22.56198 22.56961 22.57922 22.61917 22.63061 22.65167 22.66025 22.67231 22.67287 22.69610 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141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 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1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S|49 H 1S|2S|50 H 1S|2S|51 H 1S|2S|52 H 1S|2S|53 H 1S|2S|54 H 1S|2S 1.13250 0.85922 0.96982 0.86151 1.19876 1.03097 1.15285 0.43275 0.22544 0.41400 1.13241 0.85930 0.95679 0.88746 1.12575 1.16210 1.11775 0.36465 0.32875 0.39245 1.13251 0.85921 0.96959 0.86426 1.04292 1.25805 1.07745 0.31032 0.42047 0.36289 1.13252 0.85918 0.97177 0.86435 1.07575 1.24557 1.05467 0.32205 0.41118 0.33948 1.15914 0.83104 0.82174 0.76908 1.03232 1.02297 1.06576 0.26022 0.21013 0.30588 1.15914 0.83109 0.82440 0.75397 1.04945 0.98788 1.08458 0.30086 0.09791 0.34917 1.15927 0.83098 0.83245 0.71048 1.02992 0.97800 1.05245 0.19187 0.10586 0.25799 1.15928 0.83097 0.83321 0.71191 1.02270 0.98475 1.05078 0.20673 0.07211 0.27854 1.17430 0.81424 0.72291 0.63861 0.92550 0.85767 0.87160 0.19268 0.09417 0.09549 1.17430 0.81424 0.72350 0.62314 0.90657 0.87513 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1.17436 0.81411 0.75218 0.53686 0.87254 0.89831 0.85190 0.10862 0.08102 0.18501 1.17437 0.81411 0.75499 0.53383 0.84688 0.95033 0.82259 0.06857 0.16556 0.12645 1.17452 0.81410 0.78858 0.24103 0.81513 0.89187 0.79168 0.10944 0.11519 0.13713 1.17452 0.81410 0.78966 0.23975 0.85744 0.81687 0.82414 0.11287 0.10884 0.13304 1.17423 0.81436 0.73435 0.71384 0.97078 0.75270 0.97321 0.20963 0.07893 0.21199 1.17423 0.81435 0.73465 0.71803 0.86819 0.91361 0.91529 0.14870 0.16851 0.17551 0.51515 0.27393 0.51401 0.27766 0.51506 0.27554 0.51736 0.27905 0.51403 0.28048 0.51185 0.25167 0.51152 0.26579 0.51367 0.26703 0.51507 0.27279 0.50861 0.25448 0.50669 0.23581 0.51040 0.26807 0.47473 0.15280 0.49516 0.18737 0.50042 0.16830 0.50341 0.17700 0.51207 0.22400 0.51365 0.25674 0.51050 0.24409 0.50903 0.23476 0.50068 0.21328 0.51009 0.25025 0.51019 0.25121 0.50026 0.20924 0.50947 0.24684 0.50932 0.24486 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 O O O O N N N N C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H -0.277823 -0.327397 -0.297662 -0.276525 -0.478285 -0.438447 -0.149261 -0.150973 -0.387169 -0.377889 -0.415021 -0.390712 -0.535799 -0.563560 0.177312 0.243187 0.423470 0.438376 -0.290794 -0.273051 -0.321831 -0.307211 -0.274894 -0.257681 0.121326 0.128792 -0.634020 -0.631068 0.210924 0.208333 0.209402 0.203592 0.205492 0.236482 0.222688 0.219301 0.212138 0.236908 0.257505 0.221525 0.372471 0.317474 0.331280 0.319596 0.263929 0.229610 0.245418 0.256211 0.286045 0.239663 0.238604 0.290499 0.243694 0.245826 0.00000 3.10109772e+00 -1.93675006e+00 -5.04459227e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 7.8822 -4.9227 -1.2822 9.3812 -175.5503 -184.6399 -179.7333 -16.0134 -15.6166 26.9608 4.4242 -4.6654 0.2412 -16.0134 -15.6166 26.9608 57.6247 69.3611 22.1237 124.9391 -44.0971 37.6688 45.6092 -12.5087 -113.6565 -91.2263 -5507.8155 -11736.3042 -2562.3020 219.2562 -336.7141 -984.5008 1831.5112 -193.5566 1486.8754 -3320.1956 -1483.2461 -2926.7758 801.5939 -31.1909 48.1835 0 -1296.0369398 5.318E-9 1.138E-5 3.2893004,-3.4686382,0.1793378,-11.9055457,-11.6105961,20.0447321 C01 [X(C20H26N4O4)] 3.1010977 -1.9367501 -0.5044592 @ 0.000003988 0.000013080 0.000002608 -0.000001011 0.000005034 -0.000003800 -0.000009353 -0.000003107 0.000007030 -0.000011000 -0.000003596 -0.000004742 0.000048862 0.000019679 0.000021917 -0.000010245 0.000024347 0.000010142 -0.000005476 -0.000016665 -0.000004634 0.000005133 -0.000022084 -0.000012528 -0.000007641 -0.000009257 0.000014315 0.000009267 0.000010654 0.000007893 0.000034154 0.000007381 -0.000028903 -0.000013506 -0.000012814 -0.000018484 -0.000039272 0.000008039 0.000001461 -0.000001935 0.000012462 -0.000027220 -0.000026129 -0.000028116 0.000000567 0.000015987 -0.000032069 0.000019290 -0.000009732 0.000008137 -0.000006754 0.000008606 -0.000004954 -0.000015831 -0.000007293 0.000009516 -0.000009335 -0.000018984 0.000002607 0.000019857 0.000008268 -0.000008717 0.000001962 0.000001326 0.000001450 -0.000000677 -0.000012310 0.000003484 0.000005578 -0.000008321 -0.000005174 -0.000005861 0.000021483 0.000010157 -0.000007315 0.000025243 0.000023563 0.000024453 0.000005413 0.000010658 -0.000010066 -0.000008130 0.000006189 0.000005426 -0.000000006 0.000004322 -0.000006388 -0.000001758 -0.000001374 0.000000729 -0.000003690 0.000007158 0.000002872 -0.000008518 -0.000002614 0.000007020 -0.000004947 -0.000002106 0.000007538 0.000003878 -0.000001037 0.000001542 0.000003441 -0.000000286 0.000004882 0.000000368 -0.000006119 0.000001383 0.000009245 -0.000007644 -0.000008365 0.000004604 0.000008548 -0.000009021 0.000001740 0.000004316 -0.000000050 -0.000004006 -0.000002574 -0.000000017 -0.000007096 -0.000014188 -0.000006540 0.000003489 -0.000001710 0.000003651 0.000002897 -0.000004340 0.000002890 0.000005712 0.000001862 -0.000001080 -0.000000550 -0.000002820 -0.000000611 0.000000769 -0.000001421 0.000002186 -0.000000167 -0.000002789 0.000000461 0.000001427 0.000000350 0.000001008 -0.000001849 -0.000002302 0.000001531 -0.000010432 0.000001345 -0.000002033 0.000002653 -0.000006661 0.000008394 0.000003850 0.000001477 0.000002590 0.000001463 0.000001722 -0.000000976 0.000000093 -0.000000996 0.000000051 360.23839999999973 AuxInfo=1/0/N:27,28,9,10,11,12,13,14,21,22,23,24,19,20,17,18,15,16,25,26,5,6,7,8,1,2,3,4/E:(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)/CRV:9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,25.1,26.1,27.1,28.1/rA:54O1O1O1O1NNNNCCCCCCC3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;s9;s9;s10;s11;s12;s1s5s13;s2s6s14;s5;s6;s7s17;s8s18;s17;s18;s21;s22;s3s7s23;s4s8s24;s7;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s5;s6;s19;s20;s21;s22;s23;s24;s27;s27;s27;s28;s28;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2021 CBGUSER 000197574 EM64L-G09RevD.01 8-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 156 C1[X(C20H26N4O4)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 360.23839999999973 0 1 AuxInfo=1/0/N:27,28,9,10,11,12,13,14,21,22,23,24,19,20,17,18,15,16,25,26,5,6,7,8,1,2,3,4/E:(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)/CRV:9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,25.1,26.1,27.1,28.1/rA:54O1O1O1O1NNNNCCCCCCC3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;s9;s9;s10;s11;s12;s1s5s13;s2s6s14;s5;s6;s7s17;s8s18;s17;s18;s21;s22;s3s7s23;s4s8s24;s7;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s5;s6;s19;s20;s21;s22;s23;s24;s27;s27;s27;s28;s28;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-19058.inp" -scrdir="/scratch/" chk=000197574-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 000197574 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 16 16 16 16 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 0 0 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000229 0.000050 0.070559 0.023530 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.607380e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2563.1044452238 332 776 332 103 103 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 54 54 54 1.00e+00 60 F C20H26N4O4 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 360.23839999999973 AuxInfo=1/0/N:27,28,9,10,11,12,13,14,21,22,23,24,19,20,17,18,15,16,25,26,5,6,7,8,1,2,3,4/E:(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)/CRV:9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,25.1,26.1,27.1,28.1/rA:54O1O1O1O1NNNNCCCCCCC3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;s9;s9;s10;s11;s12;s1s5s13;s2s6s14;s5;s6;s7s17;s8s18;s17;s18;s21;s22;s3s7s23;s4s8s24;s7;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s5;s6;s19;s20;s21;s22;s23;s24;s27;s27;s27;s28;s28;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.1948663 0.0933918 0.0753393 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= 24310 NPrTT= 123922 LenC2= 19608 LenP2D= 58575. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 332 RedAO= T EigKep= 1.31D-03 NBF= 332 NBsUse= 332 1.00D-06 EigRej= -1.00D+00 NBFU= 332 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 314 314 314 314 315 MxSgAt= 54 MxSgA2= 54. 1 Closed 1 0 1 -1295.37725405575 -1294.11818829247 1.259065763274 -1295.22192320851 -1.103734916038 -1293.46618472773 1.755738480783 -1295.99053316986 -2.524348442138 -1295.98501980380 0.005513366063 -1296.02723734393 -0.042217540125 -1296.03603086217 -0.008793518247 -1296.03669640610 -0.000665543922 -1296.03678073554 -0.000084329450 -1296.03680807845 -0.000027342902 -1296.03688385655 -0.000075778107 -1296.03688650974 -0.000002653185 -1296.03687540464 0.000011105102 -1296.03689350202 -0.000018097382 -1296.03689412886 -0.000000626844 -1296.03689415000 -0.000000021137 -1296.03689415124 -0.000000001242 -1296.03689415147 -0.000000000226 -1296.03689415144 0.000000000024 -1296.03689415 20 1.289791390671e+03 -8.147945841246e+03 2.999013111199e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 353866 IEndB= 353866 NGot= 939524096 MDV= 939297427 LenX= 939297427 LenY= 939186762 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= 54. Will process 55 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=1111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523220 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= 670000000 NMat= 165 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= 165 NMatS0= 165 NMatT0= 0 NMatD0= 165 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 165 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 162 vectors produced by pass 0 Test12= 2.36D-14 1.00D-09 XBig12= 6.68D+02 1.37D+01. AX will form 162 AO Fock derivatives at one time. 162 vectors produced by pass 1 Test12= 2.36D-14 1.00D-09 XBig12= 2.50D+02 3.18D+00. 162 vectors produced by pass 2 Test12= 2.36D-14 1.00D-09 XBig12= 6.71D-01 5.96D-02. 162 vectors produced by pass 3 Test12= 2.36D-14 1.00D-09 XBig12= 4.86D-04 1.67D-03. 106 vectors produced by pass 4 Test12= 2.36D-14 1.00D-09 XBig12= 5.69D-08 1.99D-05. 12 vectors produced by pass 5 Test12= 2.36D-14 1.00D-09 XBig12= 7.09D-12 3.17D-07. 3 vectors produced by pass 6 Test12= 2.36D-14 1.00D-09 XBig12= 2.16D-15 3.46D-09. InvSVY: IOpt=1 It= 1 EMax= 3.20D-14 Solved reduced A of dimension 769 with 165 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 276.50 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 325.385 -0.207 284.584 -1.143 0.645 219.526 588.390 -4.967 521.431 -7.354 10.628 419.328 (Enter /mnt/data/applications/G09/g09/l716.exe) PT10302.700S Wed Nov 8 21:35:23 2017 -18.77888 -18.73803 -18.73086 -18.71221 -14.08394 -14.08106 -14.05470 -14.03420 -10.04374 -10.01152 -9.99800 -9.98544 -9.98487 -9.97320 -9.95338 -9.95139 -9.94260 -9.94080 -9.94066 -9.93439 -9.92230 -9.92123 -9.91525 -9.90722 -9.90644 -9.90433 -9.90227 -9.89827 -0.98990 -0.95786 -0.94308 -0.93085 -0.90518 -0.88990 -0.87042 -0.85078 -0.77836 -0.75279 -0.74542 -0.72614 -0.70903 -0.68591 -0.67748 -0.66594 -0.64817 -0.63073 -0.61206 -0.59369 -0.58941 -0.57434 -0.56193 -0.54942 -0.53877 -0.51987 -0.51567 -0.49059 -0.48508 -0.47044 -0.45583 -0.44803 -0.44733 -0.43860 -0.43668 -0.43166 -0.42820 -0.41847 -0.41762 -0.41412 -0.41178 -0.40434 -0.39716 -0.39056 -0.38488 -0.37609 -0.37495 -0.36961 -0.36497 -0.35927 -0.35469 -0.35212 -0.34897 -0.34456 -0.33868 -0.33349 -0.33148 -0.32569 -0.32386 -0.32063 -0.31424 -0.29649 -0.29231 -0.28979 -0.28453 -0.28194 -0.27038 -0.26116 -0.25066 -0.23353 -0.21514 -0.20077 -0.19838 -0.18929 -0.16816 -0.09659 -0.07805 -0.06853 -0.03951 -0.02389 0.00935 0.01273 0.04678 0.05688 0.05997 0.06893 0.07602 0.08253 0.08357 0.08928 0.09196 0.09828 0.10364 0.10520 0.10984 0.11121 0.11550 0.11684 0.12356 0.12760 0.13092 0.13459 0.14367 0.14671 0.14859 0.15295 0.15641 0.15973 0.16330 0.16504 0.16762 0.17468 0.17705 0.18019 0.18353 0.18837 0.19119 0.19501 0.20199 0.20381 0.20475 0.20906 0.21544 0.22145 0.22503 0.22613 0.22903 0.23261 0.24099 0.24737 0.25310 0.25421 0.26217 0.26562 0.26803 0.27236 0.27533 0.28254 0.28698 0.29158 0.29741 0.30184 0.30513 0.30629 0.31181 0.31245 0.32005 0.32250 0.32957 0.33536 0.33716 0.34005 0.34269 0.34892 0.35800 0.36022 0.36682 0.36876 0.37267 0.37582 0.37970 0.38292 0.38574 0.39084 0.39762 0.39983 0.40023 0.40662 0.41139 0.42063 0.42303 0.43193 0.43506 0.43752 0.44468 0.45282 0.45686 0.46335 0.46701 0.47301 0.47503 0.47888 0.48891 0.49577 0.50009 0.51432 0.52056 0.52659 0.53358 0.53838 0.55385 0.56300 0.57474 0.57942 0.59632 0.60247 0.61152 0.61458 0.63319 0.63998 0.65091 0.66553 0.67246 0.72071 0.72469 0.75200 0.75589 0.77742 0.78103 0.78444 0.78866 0.80250 0.80973 0.81650 0.83014 0.83683 0.84870 0.85802 0.86092 0.87292 0.88047 0.89106 0.89261 0.90289 0.90665 0.91227 0.92537 0.93015 0.94944 0.95834 0.97255 0.97968 0.98307 0.98794 0.99538 1.00454 1.00698 1.02323 1.02834 1.04047 1.04533 1.05075 1.06339 1.06946 1.08864 1.10524 1.12246 1.12714 1.13484 1.14576 1.14642 1.15823 1.16943 1.17639 1.19523 1.20524 1.21673 1.24755 1.26961 1.28277 1.29517 1.31823 1.34599 1.35662 1.37461 1.40313 1.41914 1.43936 1.45791 1.47665 1.49033 1.53798 1.70465 1.72201 1.73007 1.76923 22.28250 22.31550 22.41175 22.44516 22.47373 22.50772 22.51580 22.53610 22.54723 22.56198 22.56961 22.57922 22.61917 22.63061 22.65168 22.66025 22.67231 22.67287 22.69609 22.73527 31.46391 31.46718 31.49065 31.54183 41.55076 41.56726 41.56754 41.59315 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 O O O O N N N N C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H -0.277836 -0.327578 -0.297672 -0.276491 -0.478208 -0.438478 -0.149308 -0.150814 -0.387245 -0.377742 -0.414995 -0.390752 -0.535801 -0.563714 0.177357 0.243641 0.423221 0.438229 -0.290740 -0.273021 -0.321677 -0.307198 -0.275018 -0.257608 0.121402 0.128601 -0.633924 -0.631101 0.210920 0.208357 0.209372 0.203525 0.205502 0.236478 0.222692 0.219323 0.212118 0.236887 0.257483 0.221517 0.372459 0.317474 0.331301 0.319609 0.263888 0.229608 0.245448 0.256216 0.286033 0.239639 0.238587 0.290507 0.243697 0.245829 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 O O O O N N N N C C C C C C C C C C C C C C C C C C C C -0.277836 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