Gaussian 09 GINC-KIMIK2070 CBGUSER 000209286 EM64L-G09RevD.01 12-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 314.2328999999998 0 1 AuxInfo=1/0/N:25,22,19,6,7,8,23,21,16,18,24,9,10,20,11,14,13,17,12,15,5,4,3,1,2/E:(5,6)(12,13)/CRV:7.3,8.3,9.3,10.3,11.3,16.3,17.3,18.3,19.3,20.3,21.2,24.1/rA:52O1ONNN2CCCCCCC3C3C3C3C3C3C3CCC3CC3C3CHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s6;s3s7;s3s8;s3;s1s4s11;s4;s13;s5s14;s13;s2s15;s16s17;;s2s19;s14;s19;s21;s5s23;s22;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s4;s16;s18;s19;s19;s20;s20;s21;s22;s22;s23;s24;s25;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-15635.inp" -scrdir="/scratch/" chk=000209286.chk nprocshared=4 mem=3GB #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 000209286 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 16 16 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 1 15.9949146 15.9949146 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 1.0078250 0 0 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 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 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 1 2 2 3 3 3 4 4 4 5 5 6 6 6 6 7 7 7 8 8 8 9 9 10 10 11 11 11 13 13 14 14 15 16 16 17 18 19 19 19 19 20 20 21 21 22 22 22 23 23 24 25 25 25 12 17 20 9 10 11 12 13 38 15 24 7 8 26 27 9 28 29 10 30 31 32 33 34 35 12 36 37 14 16 15 21 17 18 39 18 40 20 22 41 42 43 44 23 45 25 46 47 24 48 49 50 51 52 1.2192 1.3664 1.4657 1.5016 1.5025 1.4951 1.398 1.4321 1.0312 1.3864 1.329 1.5334 1.5334 1.1066 1.1059 1.5378 1.1055 1.1082 1.5368 1.1081 1.1058 1.1117 1.1113 1.1114 1.1126 1.5333 1.1146 1.1147 1.445 1.3821 1.424 1.4309 1.452 1.4163 1.0984 1.3791 1.0866 1.5267 1.5324 1.1096 1.1096 1.1024 1.1024 1.3717 1.0927 1.5266 1.1082 1.1082 1.4322 1.087 1.0971 1.0959 1.0965 1.0965 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 17 9 9 10 12 12 13 15 7 7 7 8 8 26 6 6 6 9 9 28 6 6 6 10 10 30 3 3 3 7 7 32 3 3 3 8 8 34 3 3 3 12 12 36 1 1 4 4 4 14 13 13 15 5 5 14 13 13 18 2 2 15 16 16 17 20 20 20 22 22 41 2 2 2 19 19 43 14 14 23 19 19 19 25 25 46 21 21 24 5 5 23 22 22 22 50 50 51 2 3 3 3 4 4 4 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 22 22 22 22 22 22 23 23 23 24 24 24 25 25 25 25 25 25 20 10 11 11 13 38 38 24 8 26 27 26 27 27 9 28 29 28 29 29 10 30 31 30 31 31 7 32 33 32 33 33 8 34 35 34 35 35 12 36 37 36 37 37 4 11 11 14 16 16 15 21 21 14 17 17 18 39 39 15 18 18 17 40 40 22 41 42 41 42 42 19 43 44 43 44 44 23 45 45 25 46 47 46 47 47 24 48 48 23 49 49 50 51 52 51 52 52 117.6973 111.271 110.5086 110.3543 125.8479 117.4788 116.2422 118.6034 110.0377 110.1876 110.1598 110.1585 110.1694 106.0594 111.1976 110.5013 109.6436 109.5208 109.4962 106.3596 111.1105 109.7414 110.5215 109.5679 109.5138 106.2652 109.609 107.949 112.6303 109.5072 109.9023 107.1605 109.7064 112.6344 107.8964 109.9798 109.7002 106.8366 110.9997 110.0586 114.2482 107.5554 107.7306 105.9203 123.725 120.7384 115.4641 117.7999 122.117 120.0764 119.1346 123.772 117.0933 122.2393 118.9191 118.8414 121.117 120.672 118.2105 113.545 126.0056 120.4493 120.3784 117.7844 121.8372 111.1418 109.5382 109.5312 110.8441 110.8455 104.7441 102.1198 108.7189 108.7186 112.9897 112.9907 110.8077 120.3124 119.2713 120.416 111.3658 110.0126 110.0114 109.6387 109.6398 106.0314 118.7412 121.8293 119.4295 123.009 116.9538 120.0371 111.2077 111.6431 111.644 107.4302 107.4296 107.2513 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 20 20 17 17 17 10 10 10 11 11 11 9 9 9 11 11 11 9 9 9 10 10 10 13 13 38 38 12 12 38 38 24 24 15 15 8 8 8 26 26 26 27 27 27 7 7 7 26 26 26 27 27 27 6 6 6 28 28 28 29 29 29 6 6 6 30 30 30 31 31 31 3 3 36 36 37 37 4 4 16 16 4 4 14 14 13 13 21 21 13 13 15 15 5 5 14 14 13 13 39 39 2 2 15 15 22 22 22 41 41 41 42 42 42 20 20 20 41 41 41 42 42 42 14 14 45 45 19 19 19 46 46 46 47 47 47 21 21 48 48 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 21 21 21 21 22 22 22 22 22 22 22 22 22 23 23 23 23 17 17 20 20 20 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 13 13 13 13 15 15 24 24 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 14 14 14 14 16 16 16 16 15 15 15 15 21 21 21 21 17 17 17 17 18 18 18 18 18 18 18 18 20 20 20 20 20 20 20 20 20 22 22 22 22 22 22 22 22 22 23 23 23 23 25 25 25 25 25 25 25 25 25 24 24 24 24 15 18 19 43 44 7 32 33 7 32 33 8 34 35 8 34 35 12 36 37 12 36 37 1 11 1 11 14 16 14 16 14 17 23 49 9 28 29 9 28 29 9 28 29 10 30 31 10 30 31 10 30 31 3 32 33 3 32 33 3 32 33 3 34 35 3 34 35 3 34 35 1 4 1 4 1 4 15 21 15 21 18 39 18 39 5 17 5 17 23 45 23 45 2 18 2 18 17 40 17 40 16 40 16 40 2 43 44 2 43 44 2 43 44 25 46 47 25 46 47 25 46 47 24 48 24 48 50 51 52 50 51 52 50 51 52 5 49 5 49 -179.9656 -0.0482 -179.9837 60.3765 -60.343 -59.8134 -179.0242 62.8729 177.2214 58.0107 -60.0923 59.8949 -62.9645 179.3631 -177.0514 60.0892 -57.5833 -159.1012 -40.1472 78.8479 77.4018 -163.6443 -44.6492 3.6192 -179.4644 175.77 -7.3136 169.365 -11.5714 -2.8717 176.1919 -0.2154 179.6424 -0.1192 179.944 -55.047 -176.8934 66.1859 66.6167 -55.2297 -172.1505 -176.7061 61.4475 -55.4732 55.0209 -66.3106 176.8131 -66.6601 172.0084 55.1321 176.6743 55.3428 -61.5334 57.2311 175.478 -67.0603 179.646 -62.107 55.3547 -64.0881 54.1589 171.6206 -57.2547 67.1611 -175.611 64.1784 -171.4058 -54.1779 -179.6326 -55.2168 62.0111 -146.3 36.6837 93.2513 -83.7649 -20.5269 162.4569 178.4538 -1.6822 -0.6298 179.2343 -178.6922 1.5841 0.3507 -179.3731 -179.6968 0.4453 0.4301 -179.4278 179.8133 -0.3655 -0.3201 179.5011 0.0726 -179.8498 179.9353 0.0128 0.1194 -179.9048 179.8498 -0.1744 179.7862 -0.1886 -0.3017 179.7235 179.874 -63.5318 63.2797 -57.303 59.2912 -173.8973 57.0542 173.6484 -59.5401 -179.9991 -58.2252 58.2265 57.9334 179.7073 -63.841 -57.9396 63.8343 -179.714 0.0159 179.9785 -179.8032 0.1594 -179.9812 60.0423 -60.005 58.0282 -61.9483 178.0044 -57.9914 -177.9679 61.9848 0.2194 -179.8457 -179.7441 0.1908 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 302 312 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 52 52 52 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= 20910 NPrTT= 105717 LenC2= 16132 LenP2D= 49064. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 304 RedAO= T EigKep= 2.23D-04 NBF= 304 NBsUse= 304 1.00D-06 EigRej= -1.00D+00 NBFU= 304 Using GEDIIS/GDIIS optimizer. local minimum Step number 11 out of a maximum of 302 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00302 0.00337 0.00412 0.00414 0.00495 0.00537 0.00674 0.00772 0.00831 0.01080 0.01461 0.01547 0.01596 0.01641 0.01660 0.01778 0.01888 0.01903 0.01930 0.02033 0.02043 0.02108 0.02124 0.02128 0.02144 0.02176 0.02253 0.02310 0.02891 0.03552 0.03570 0.03607 0.03898 0.04007 0.04336 0.04423 0.04832 0.04846 0.04881 0.04962 0.05362 0.05491 0.05505 0.05570 0.05773 0.05776 0.06020 0.06208 0.06519 0.06674 0.07932 0.07988 0.08018 0.08223 0.08295 0.08444 0.08813 0.09043 0.09180 0.09905 0.10955 0.11981 0.12130 0.12175 0.12306 0.13476 0.13941 0.14618 0.15068 0.15853 0.15944 0.15983 0.16000 0.16001 0.16001 0.16004 0.16035 0.16098 0.18360 0.21131 0.21895 0.21903 0.22088 0.22419 0.22587 0.22969 0.23411 0.23624 0.23851 0.24685 0.24910 0.24966 0.25187 0.25959 0.27464 0.27677 0.28078 0.28516 0.28789 0.29349 0.29679 0.30101 0.31340 0.31651 0.32080 0.32165 0.32262 0.32335 0.32415 0.32458 0.32598 0.32644 0.32702 0.32785 0.32794 0.32795 0.32835 0.32941 0.33024 0.33041 0.33083 0.33312 0.33418 0.33457 0.34009 0.34075 0.34083 0.34096 0.34254 0.34547 0.35158 0.35265 0.36434 0.36855 0.37005 0.38972 0.39634 0.40011 0.40531 0.42595 0.42774 0.44913 0.45877 0.47072 0.47986 0.49674 0.51782 0.57424 0.57807 0.89193 RFO step: Lambda=-2.76566355D-07. 1 2 3 0.00153130 0.00000197 0.00000000 0.00000102 0.00000077 0.00000077 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 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-0.00012 -0.00006 0.00004 0.00001 0.00008 -0.00030 -0.00033 -0.00033 -0.00036 2.39742 2.63113 2.78983 2.81661 2.82342 2.80608 2.61230 2.67718 1.96113 2.61622 2.54341 2.92279 2.92055 2.09695 2.08999 2.91416 2.09118 2.09415 2.91190 2.09430 2.09070 2.08957 2.11412 2.11359 2.08934 2.92575 2.09156 2.10074 2.73346 2.64920 2.74711 2.71113 2.73830 2.68654 2.06406 2.65150 2.06590 2.89085 2.92252 2.09118 2.09113 2.09911 2.09899 2.63855 2.07111 2.91741 2.09633 2.09643 2.69967 2.06841 2.07276 2.08871 2.09012 2.09013 2.05139 1.94900 1.98627 1.95070 2.25875 1.91220 2.11119 2.06503 1.92511 1.90755 1.92732 1.90712 1.92955 1.86609 1.93737 1.93195 1.91289 1.90633 1.89950 1.87444 1.93324 1.91510 1.93295 1.90337 1.90655 1.87139 1.93434 1.88870 1.93266 1.92495 1.90568 1.87669 1.93832 1.92361 1.88895 1.91076 1.92836 1.87266 1.95811 1.90663 1.98149 1.87182 1.87328 1.86725 2.21413 2.12341 1.94519 2.06892 2.13254 2.08170 2.09000 2.15882 2.03436 2.14021 2.06331 2.07967 2.11383 2.07193 2.09742 2.02284 2.17830 2.08205 2.11909 2.05885 2.10524 1.95572 1.90002 1.90021 1.92071 1.92090 1.86380 1.86572 1.91244 1.91229 1.93859 1.93938 1.89524 2.09944 2.10953 2.07421 1.96050 1.91200 1.91201 1.90984 1.90950 1.85711 2.07249 2.11528 2.09542 2.15485 2.02721 2.10113 1.94439 1.93660 1.93641 1.88273 1.88261 1.87850 -3.13437 0.00666 3.13624 1.03392 -1.04376 -1.02034 -3.13309 1.09731 3.03420 0.92145 -1.13134 1.02334 -1.09729 -3.14026 -3.01224 1.15033 -0.89265 -2.60062 -0.52739 1.55490 1.45479 -2.75516 -0.67288 0.03319 -3.14058 3.12520 -0.04857 3.10759 -0.02669 0.02048 -3.11380 0.00082 -3.14153 0.00112 3.14135 -0.94137 -3.06141 1.15739 1.15571 -0.96434 -3.02872 -3.07935 1.08379 -0.98059 0.93973 -1.16265 3.05794 -1.15761 3.02320 0.96060 3.07640 0.97401 -1.08858 0.97956 3.07076 -1.15390 3.11456 -1.07743 0.98109 -1.12713 0.96406 3.02259 -0.97984 1.14829 -3.07618 1.12950 -3.02555 -0.96683 -3.11354 -0.98540 1.07332 -2.84278 0.32906 1.34679 -1.76456 -0.65449 2.51734 -3.12637 0.01382 0.00813 -3.13487 3.12695 -0.01013 -0.00727 3.13883 3.13820 -0.00262 -0.00209 3.14027 -3.13875 0.00852 0.00148 -3.13444 -0.00361 3.13851 3.13725 -0.00382 0.00074 -3.13917 3.13776 -0.00215 -3.13614 0.00373 0.00488 -3.13844 3.14113 -1.05653 1.05533 -1.01349 1.07203 -3.09929 1.01220 3.09773 -1.07359 3.13958 -1.01730 1.01369 1.02289 -3.13399 -1.10300 -1.02654 1.09976 3.13075 0.00026 -3.13913 3.13629 -0.00310 3.14137 1.04334 -1.04406 1.01384 -1.08420 3.11159 -1.01449 -3.11253 1.08326 -0.00167 3.14133 3.13774 -0.00244 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000180 0.000023 0.005890 0.001531 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.449153e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 1 2 2 3 3 3 4 4 4 5 5 6 6 6 6 7 7 7 8 8 8 9 9 10 10 11 11 11 13 13 14 14 15 16 16 17 18 19 19 19 19 20 20 21 21 22 22 22 23 23 24 25 25 25 12 17 20 9 10 11 12 13 38 15 24 7 8 26 27 9 28 29 10 30 31 32 33 34 35 12 36 37 14 16 15 21 17 18 39 18 40 20 22 41 42 43 44 23 45 25 46 47 24 48 49 50 51 52 1.2687 1.3924 1.4762 1.4905 1.4941 1.485 1.3823 1.4167 1.0378 1.3844 1.3459 1.5467 1.5455 1.1097 1.106 1.5421 1.1066 1.1082 1.5409 1.1083 1.1064 1.1058 1.1187 1.1184 1.1056 1.5484 1.1068 1.1117 1.4465 1.4019 1.4538 1.4347 1.449 1.4217 1.0923 1.4031 1.0932 1.5298 1.5465 1.1066 1.1066 1.1108 1.1108 1.3963 1.096 1.5438 1.1093 1.1094 1.4286 1.0946 1.0969 1.1053 1.1061 1.1061 -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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 17 9 9 10 12 12 13 15 7 7 7 8 8 26 6 6 6 9 9 28 6 6 6 10 10 30 3 3 3 7 7 32 3 3 3 8 8 34 3 3 3 12 12 36 1 1 4 4 4 14 13 13 15 5 5 14 13 13 18 2 2 15 16 16 17 20 20 20 22 22 41 2 2 2 19 19 43 14 14 23 19 19 19 25 25 46 21 21 24 5 5 23 22 22 22 50 50 51 2 3 3 3 4 4 4 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 22 22 22 22 22 22 23 23 23 24 24 24 25 25 25 25 25 25 20 10 11 11 13 38 38 24 8 26 27 26 27 27 9 28 29 28 29 29 10 30 31 30 31 31 7 32 33 32 33 33 8 34 35 34 35 35 12 36 37 36 37 37 4 11 11 14 16 16 15 21 21 14 17 17 18 39 39 15 18 18 17 40 40 22 41 42 41 42 42 19 43 44 43 44 44 23 45 45 25 46 47 46 47 47 24 48 48 23 49 49 50 51 52 51 52 52 117.5385 111.6828 113.8157 111.7666 129.4055 109.5484 120.9865 118.3174 110.3017 109.2933 110.4245 109.2719 110.5582 106.9167 111.0053 110.6947 109.6011 109.2209 108.8361 107.3938 110.7654 109.7288 110.7525 109.0577 109.2374 107.2161 110.8262 108.2125 110.7338 110.2944 109.1868 107.5286 111.0619 110.2085 108.2249 109.4784 110.4898 107.2986 112.2333 109.2452 113.5085 107.2645 107.3143 106.9619 126.8553 121.6483 111.4718 118.5464 122.1777 119.2746 119.7501 123.6904 116.5595 122.6266 118.2214 119.152 121.1102 118.7072 120.1822 115.8995 124.8058 119.2947 121.4164 117.9665 120.6171 112.0516 108.8623 108.8764 110.049 110.0595 106.7889 106.898 109.584 109.5689 111.065 111.113 108.5903 120.2882 120.8618 118.8492 112.3247 109.5472 109.5469 109.4286 109.4104 106.4075 118.7446 121.1948 120.0605 123.4637 116.1463 120.39 111.4007 110.9608 110.9489 107.8728 107.866 107.6319 -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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 20 20 17 17 17 10 10 10 11 11 11 9 9 9 11 11 11 9 9 9 10 10 10 13 13 38 38 12 12 38 38 24 24 15 15 8 8 8 26 26 26 27 27 27 7 7 7 26 26 26 27 27 27 6 6 6 28 28 28 29 29 29 6 6 6 30 30 30 31 31 31 3 3 36 36 37 37 4 4 16 16 4 4 14 14 13 13 21 21 13 13 15 15 5 5 14 14 13 13 39 39 2 2 15 15 22 22 22 41 41 41 42 42 42 20 20 20 41 41 41 42 42 42 14 14 45 45 19 19 19 46 46 46 47 47 47 21 21 48 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 21 21 21 21 22 22 22 22 22 22 22 22 22 23 23 23 17 17 20 20 20 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 13 13 13 13 15 15 24 24 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 14 14 14 14 16 16 16 16 15 15 15 15 21 21 21 21 17 17 17 17 18 18 18 18 18 18 18 18 20 20 20 20 20 20 20 20 20 22 22 22 22 22 22 22 22 22 23 23 23 23 25 25 25 25 25 25 25 25 25 24 24 24 15 18 19 43 44 7 32 33 7 32 33 8 34 35 8 34 35 12 36 37 12 36 37 1 11 1 11 14 16 14 16 14 17 23 49 9 28 29 9 28 29 9 28 29 10 30 31 10 30 31 10 30 31 3 32 33 3 32 33 3 32 33 3 34 35 3 34 35 3 34 35 1 4 1 4 1 4 15 21 15 21 18 39 18 39 5 17 5 17 23 45 23 45 2 18 2 18 17 40 17 40 16 40 16 40 2 43 44 2 43 44 2 43 44 25 46 47 25 46 47 25 46 47 24 48 24 48 50 51 52 50 51 52 50 51 52 5 49 5 -179.5698 0.4057 179.6965 59.2464 -59.8042 -58.4442 -179.4964 62.8858 173.8434 52.7912 -64.8267 58.6151 -62.8862 -179.9378 -172.5805 65.9181 -51.1335 -148.9683 -30.1319 89.1323 83.3625 -157.8011 -38.5369 1.9061 -179.8869 179.0692 -2.7237 178.0211 -1.5508 1.1398 -178.4322 0.0354 -180.0075 0.0544 179.9752 -53.9452 -175.4129 66.31 66.2108 -55.2569 -173.5339 -176.4451 62.0873 -56.1898 53.8448 -66.6167 175.2103 -66.3241 173.2144 55.0414 176.2661 55.8046 -62.3684 56.1193 175.9336 -66.1174 178.4469 -61.7388 56.2102 -64.589 55.2253 173.1743 -56.1273 65.8005 -176.2383 64.7328 -173.3395 -55.3783 -178.3817 -56.4539 61.5073 -162.9229 18.7624 77.0819 -101.2329 -37.5562 144.1291 -179.1236 0.8015 0.461 -179.6138 179.1398 -0.6103 -0.4291 179.8208 179.8347 -0.122 -0.0957 179.9476 -179.8583 0.4598 0.069 -179.6129 -0.2359 179.7872 179.7227 -0.2542 0.0475 -179.8613 179.7939 -0.1148 -179.6761 0.2303 0.2987 -179.795 179.988 -60.5131 60.4801 -58.0563 61.4427 -177.5642 58.0093 177.5082 -61.4986 179.8813 -58.2908 58.0768 58.6066 -179.5655 -63.1979 -58.8188 63.0091 179.3767 0.0114 -179.8639 179.6997 -0.1756 179.9895 59.7825 -59.8202 58.094 -62.1129 178.2843 -58.1283 -178.3352 62.062 -0.0786 180.0038 179.7982 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 314.2328999999998 AuxInfo=1/0/N:25,22,19,6,7,8,23,21,16,18,24,9,10,20,11,14,13,17,12,15,5,4,3,1,2/E:(5,6)(12,13)/CRV:7.3,8.3,9.3,10.3,11.3,16.3,17.3,18.3,19.3,20.3,21.2,24.1/rA:52O1ONNN2CCCCCCC3C3C3C3C3C3C3CCC3CC3C3CHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s6;s3s7;s3s8;s3;s1s4s11;s4;s13;s5s14;s13;s2s15;s16s17;;s2s19;s14;s19;s21;s5s23;s22;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s4;s16;s18;s19;s19;s20;s20;s21;s22;s22;s23;s24;s25;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4943986 0.0799854 0.0719985 -9.99898 -9.95450 -9.94445 -9.94409 -9.93785 -9.93246 -9.93205 -9.92691 -9.92438 -9.92392 -9.92359 -9.91395 -9.89806 -9.89791 -9.89696 -9.89677 -9.89466 -9.89003 -9.88685 -9.87536 -0.97401 -0.97359 -0.86867 -0.85813 -0.84547 -0.76836 -0.73958 -0.73114 -0.72193 -0.68856 -0.68794 -0.67960 -0.65868 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5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 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 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 46 H 1S 2S 47 H 1S 2S 48 H 1S 2S 49 H 1S 2S 50 H 1S 2S 51 H 1S 2S 52 H 1S 2S 1 3.3594 1.1562 0.4766 3.5846 -120.8041 -147.9033 -152.2725 13.6582 7.8259 -1.2768 19.5225 -7.5766 -11.9458 13.6582 7.8259 -1.2768 24.8091 99.9243 15.9283 -29.6490 -6.2515 -41.6526 -10.5392 59.5187 23.8375 -16.5650 -15694.9624 -1626.9182 -1758.0580 -768.8158 469.6264 -896.5231 -378.4257 453.1505 -393.6861 -2972.7644 -3037.9505 -540.5751 -152.2858 175.0794 -269.6887 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 314.2328999999998 AuxInfo=1/0/N:25,22,19,6,7,8,23,21,16,18,24,9,10,20,11,14,13,17,12,15,5,4,3,1,2/E:(5,6)(12,13)/CRV:7.3,8.3,9.3,10.3,11.3,16.3,17.3,18.3,19.3,20.3,21.2,24.1/rA:52O1ONNN2CCCCCCC3C3C3C3C3C3C3CCC3CC3C3CHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s6;s3s7;s3s8;s3;s1s4s11;s4;s13;s5s14;s13;s2s15;s16s17;;s2s19;s14;s19;s21;s5s23;s22;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s4;s16;s18;s19;s19;s20;s20;s21;s22;s22;s23;s24;s25;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4733201 0.0831655 0.0735341 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= 280 280 281 281 281 MxSgAt= 52 MxSgA2= 52. 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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= 20910 NPrTT= 105717 LenC2= 16227 LenP2D= 49489. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 304 RedAO= T EigKep= 2.40D-04 NBF= 304 NBsUse= 304 1.00D-06 EigRej= -1.00D+00 NBFU= 304 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= 283 283 283 284 284 MxSgAt= 52 MxSgA2= 52. 1 Closed 1 0 1 -1091.11646416974 -1091.27455098233 -0.158086812593 -1091.42480567867 -0.150254696337 -1088.41093196235 3.013873716322 -1091.16526675055 -2.754334788205 -1091.54228634769 -0.377019597135 -1091.57193270725 -0.029646359566 -1091.57995965618 -0.008026948928 -1091.58144062423 -0.001480968056 -1091.58149773145 -0.000057107215 -1091.58150195492 -0.000004223468 -1091.58200172587 -0.000499770953 -1091.58201340150 -0.000011675631 -1091.58201171996 0.000001681537 -1091.58201375829 -0.000002038330 -1091.58201378971 -0.000000031417 -1091.58201379271 -0.000000003002 -1091.58201379305 -0.000000000341 -1091.58201379308 -0.000000000022 -1091.58201379310 -0.000000000025 -1091.58201379 20 1.086789399111e+03 -6.749263578394e+03 2.467097254298e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 299550 IEndB= 299550 NGot= 402653184 MDV= 402462995 LenX= 402462995 LenY= 402370138 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. 1.32168254e+00 4.54892955e-01 1.87508429e-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 8 8 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 1 -0.025375988 -0.054792387 -0.037662847 -0.005948655 0.000611444 0.002797108 0.008926631 -0.004169263 -0.013434793 -0.002017778 0.001468874 0.006287346 -0.011020262 -0.009399933 -0.006559908 0.003596131 0.001711434 0.005238727 0.003643059 0.006104879 -0.002064535 -0.001815287 -0.005156464 0.005249076 -0.008143644 0.008020541 0.004648306 -0.011771503 0.005208456 0.004642293 -0.000090411 0.008131681 0.005526405 0.020767228 0.047828102 0.030334623 0.018711581 0.009629765 0.001248827 0.010572912 -0.001985881 -0.006084783 -0.008724184 -0.000905754 0.001967153 -0.006185942 -0.013701809 -0.013594627 0.002376942 0.015125683 0.016056366 0.005343356 -0.005446163 -0.007408740 -0.002328604 -0.003029602 -0.002569509 -0.001594420 0.011279929 0.013075294 0.009230742 -0.009508359 -0.014350817 -0.000818611 -0.001322482 -0.001111807 -0.008821398 0.009414791 0.013593960 0.007782659 0.007259887 0.005362212 -0.005773783 -0.002222153 -0.000454862 0.000534140 -0.001422567 -0.001948709 0.000066401 0.000419427 0.000635655 0.001394179 0.000238781 -0.001000141 -0.001248099 -0.001392606 -0.000810674 -0.000426407 0.000581773 -0.001767580 0.000389957 -0.001512640 -0.000186421 0.000122278 -0.003025104 0.001185820 0.001809011 -0.004474163 -0.000758471 0.003357199 0.000105311 -0.004001335 0.002887915 0.001889544 -0.001516996 0.000584738 -0.000318214 0.005068774 -0.001330059 -0.000417299 0.002855340 0.005489479 -0.008064925 -0.007693722 0.000359932 0.004766734 0.005217924 -0.003437462 -0.002432217 -0.001554047 0.001317536 -0.002584441 -0.002610570 0.001107369 -0.001929369 -0.003238038 -0.001785394 -0.005438869 -0.001823043 -0.002811854 -0.002061193 -0.004890095 0.002358658 0.002650988 0.002824850 0.000126876 0.000679999 -0.000699386 0.000549988 -0.000637844 0.000485186 0.003148064 0.003195028 0.002574959 -0.000405137 -0.000125551 -0.000019147 -0.005363648 -0.003504912 -0.001995022 -0.000889673 0.006215746 -0.001029151 0.001573241 -0.001556631 0.005963569 0.054792387 0.009296783 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1091.59692653153 -1091.59696042824 -0.000033896702 -1091.59696248733 -0.000002059091 -1091.59745295842 -0.000490471096 -1091.59746031821 -0.000007359786 -1091.59745483448 0.000005483728 -1091.59746091334 -0.000006078857 -1091.59746114783 -0.000000234490 -1091.59746114907 -0.000000001237 -1091.59746114959 -0.000000000526 -1091.59746114959 0.000000000000 -1091.59746114966 -0.000000000072 -1091.59746115 12 1.086133327307e+03 -6.756287085149e+03 2.470851043126e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 299550 IEndB= 299550 NGot= 402653184 MDV= 402462995 LenX= 402462995 LenY= 402370138 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 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 -18.782932 -18.733144 -14.030009 -14.016603 -13.993098 -9.998416 -9.959359 -9.948200 -9.946882 -9.941969 -9.937241 -9.934719 -9.933242 -9.932079 -9.927944 -9.925571 -9.916420 -9.905845 -9.904921 -9.904359 -9.903456 -9.899630 -9.894798 -9.890178 -9.881319 -0.962781 -0.944962 -0.869430 -0.861867 -0.849476 -0.765750 -0.737452 -0.733308 -0.719478 -0.695165 -0.685084 -0.680789 -0.659381 -0.638720 -0.591446 -0.581673 -0.577761 -0.575529 -0.567828 -0.550716 -0.521220 -0.511511 -0.503663 -0.494730 -0.473547 -0.465028 -0.456048 -0.446739 -0.434470 -0.433221 -0.420894 -0.414056 -0.406822 -0.401319 -0.399532 -0.390598 -0.383342 -0.377907 -0.375773 -0.370707 -0.367826 -0.365597 -0.362123 -0.355843 -0.351171 -0.345334 -0.335968 -0.332704 -0.326427 -0.319766 -0.317851 -0.303376 -0.299177 -0.297334 -0.291902 -0.291225 -0.289194 -0.285936 -0.280202 -0.270807 -0.250552 -0.236914 -0.229347 -0.210144 -0.195359 -0.188313 -0.169402 -0.079414 -0.047989 -0.034384 0.017634 0.045569 0.047810 0.058004 0.066994 0.084418 0.086451 0.087690 0.089329 0.090635 0.102583 0.108219 0.112140 0.116181 0.120088 0.129755 0.133325 0.136354 0.137865 0.141967 0.146522 0.147550 0.153174 0.154560 0.157042 0.164269 0.167142 0.170012 0.175503 0.179075 0.179826 0.184278 0.185434 0.186594 0.188719 0.192623 0.196177 0.200971 0.204355 0.207156 0.215072 0.219068 0.223369 0.230127 0.237993 0.240318 0.241065 0.246743 0.255110 0.255721 0.266075 0.267943 0.270596 0.272217 0.278133 0.286062 0.288373 0.293727 0.295444 0.297141 0.304563 0.307877 0.312354 0.315622 0.318792 0.325146 0.327913 0.332402 0.341015 0.343104 0.349164 0.349595 0.351820 0.359516 0.364132 0.364211 0.369769 0.372223 0.382733 0.386068 0.389133 0.393684 0.396588 0.402795 0.411345 0.414340 0.417699 0.421941 0.426538 0.441212 0.447117 0.453021 0.454781 0.462322 0.470195 0.479703 0.483450 0.487570 0.492669 0.500132 0.504184 0.518564 0.524158 0.534523 0.552072 0.565551 0.579001 0.579510 0.599561 0.606196 0.609303 0.622358 0.633265 0.662542 0.671354 0.678579 0.686660 0.707380 0.719308 0.741334 0.773904 0.785174 0.786991 0.821576 0.826892 0.834395 0.843016 0.853542 0.857660 0.862561 0.866624 0.881305 0.905842 0.923293 0.934545 0.937415 0.945640 0.950226 0.960878 0.966973 0.973899 0.978601 0.987078 0.998432 1.009646 1.018785 1.024856 1.028489 1.045842 1.071597 1.081390 1.095460 1.098032 1.101734 1.111870 1.119083 1.123324 1.133558 1.137381 1.145360 1.151101 1.156601 1.169999 1.175176 1.184827 1.201037 1.204229 1.214474 1.238670 1.254430 1.271775 1.320311 1.339878 1.371633 1.383425 1.424546 1.439443 1.450146 1.468028 1.503727 1.506300 1.580027 1.722734 1.833682 22.286320 22.434838 22.478559 22.486056 22.495120 22.554521 22.568679 22.575715 22.581800 22.608106 22.614328 22.631870 22.643165 22.655063 22.665589 22.671008 22.692401 22.713402 22.750143 22.797565 31.520841 31.533694 31.554058 41.565401 41.580925 29.115534 29.117444 22.043633 22.049439 22.045697 15.957331 15.955103 15.955292 15.958614 15.953120 15.956055 15.958542 15.955278 15.958195 15.953059 15.954220 15.954700 15.957744 15.957714 15.958319 15.953926 15.953488 15.959151 15.956992 15.957724 2.518687 2.428082 1.922543 1.806546 1.950508 1.644584 1.512723 1.533794 1.455898 1.437495 1.658213 1.685864 1.549754 1.651660 1.570979 1.588515 1.472079 1.490509 1.537246 1.627796 1.239266 1.371183 1.508569 1.284162 1.520984 1.397721 1.391695 1.357525 1.160191 0.945696 1.307880 1.282399 1.293563 1.359096 1.171673 1.039407 1.287884 1.203452 1.273305 1.206861 1.337746 1.229347 1.414729 1.569003 1.266379 1.406749 1.660417 1.463242 1.181051 1.576712 1.132795 1.183564 1.424844 1.163428 1.389555 1.277516 1.377239 1.392687 1.053499 2.088555 1.526816 1.852807 1.198106 2.050879 1.927926 2.028359 1.750413 1.621643 1.461461 1.942547 1.940344 1.703575 1.443516 1.902587 1.280844 1.259048 1.283207 1.095579 1.107090 1.047850 1.123300 1.261157 1.149739 1.235117 1.374404 1.220481 1.383926 1.265027 1.605877 1.702876 1.511693 1.350150 1.305839 1.372804 1.461982 1.444195 1.324259 1.544800 1.544412 0.822039 1.501046 1.391468 1.235385 1.277286 1.390521 1.462710 1.270562 1.308177 1.341320 1.568012 1.494473 1.259944 1.642939 1.634494 1.680407 1.647677 1.644913 1.223083 1.317078 1.607490 1.550511 1.339694 1.554837 1.506208 1.309304 1.254462 1.561079 1.403597 1.312498 1.579249 1.399312 1.737243 1.364923 1.546727 1.878942 1.654080 1.648187 1.753494 1.539446 1.757834 1.468448 1.742972 1.902467 1.869459 1.672716 1.791329 2.184104 2.265034 1.488047 1.882022 2.099049 1.574915 1.861919 1.995516 2.107726 2.073253 1.781385 1.973184 2.181361 2.229866 1.778820 2.117283 2.124568 2.383790 2.184775 2.330288 1.975469 2.419173 2.267464 2.022134 1.601515 2.673130 2.590956 2.637351 2.239263 1.790496 2.381363 2.474802 2.273082 2.671346 1.952179 2.972519 3.082057 2.222070 2.167361 2.068693 2.160134 2.248790 2.057546 2.398121 2.099689 2.390390 2.321398 2.625625 2.479464 2.597437 2.505263 2.714576 2.819140 2.853509 2.762296 2.805072 2.861803 2.761410 2.915712 2.935111 2.794411 2.909026 2.863961 2.932676 2.989345 2.778893 2.914558 2.968467 2.916339 2.703633 2.441411 2.740113 2.848188 2.708861 2.599914 2.773070 2.652757 2.648802 2.631122 2.884009 2.602204 2.703573 2.623391 2.712146 2.698609 2.938366 2.823807 2.869351 2.862207 2.842678 2.886950 2.755638 2.834132 2.655433 2.929702 2.850085 2.869834 2.905357 3.037543 2.934241 3.233780 3.039717 3.063448 3.531225 3.885555 3.946099 5.096283 5.359982 57.411152 57.408090 57.408128 57.408548 57.410892 57.401244 57.411621 57.404496 57.395512 57.410747 57.405684 57.396115 57.389216 57.384885 57.374891 57.375219 57.398281 57.400387 57.391223 57.381867 80.073267 80.070434 80.068829 105.844220 105.841341 1.086133327307D+03 PT8078.800S 2017-11-12T12:04:26.000+01:00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 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 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S|49 H 1S|2S|50 H 1S|2S|51 H 1S|2S|52 H 1S|2S 1.13241 0.85927 0.96873 0.83818 1.28529 1.05609 1.07959 0.38740 0.27138 0.34092 1.13232 0.85930 0.94828 0.89774 1.00945 1.20798 1.22627 0.18000 0.35847 0.38185 1.15952 0.83076 0.83637 0.78575 1.03054 0.99758 0.94678 0.25068 0.16166 0.12893 1.15914 0.83111 0.81990 0.76246 0.97716 1.05797 1.08231 0.15393 0.28555 0.33190 1.15974 0.83029 0.89050 0.73809 1.16672 0.87400 0.88739 0.26155 0.08128 0.06480 1.17428 0.81428 0.72417 0.60759 0.88388 0.87998 0.90140 0.13407 0.10680 0.17474 1.17427 0.81422 0.72352 0.62061 0.91632 0.88733 0.86245 0.17094 0.14998 0.07791 1.17427 0.81423 0.72395 0.62002 0.88731 0.90300 0.87666 0.11522 0.15980 0.12239 1.17435 0.81420 0.73208 0.62812 0.83617 0.88116 0.90487 0.12246 0.14303 0.12576 1.17435 0.81420 0.73100 0.63547 0.93476 0.83710 0.85337 0.20053 0.11469 0.07584 1.17432 0.81406 0.72997 0.68051 0.86841 0.94122 0.83559 0.11512 0.21092 0.09731 1.17449 0.81402 0.78968 0.26073 0.90582 0.80946 0.79110 0.07014 0.10468 0.14422 1.17429 0.81395 0.75715 0.31742 0.81541 0.89631 0.88851 -0.07293 0.05185 -0.02646 1.17427 0.81379 0.74914 0.45773 0.91761 0.85370 0.86390 -0.12992 0.06930 0.01221 1.17429 0.81375 0.75516 0.45213 0.91083 0.84812 0.84432 0.19072 0.14533 0.13773 1.17431 0.81397 0.74645 0.58397 0.90715 0.85322 0.87975 0.04493 0.17754 0.19550 1.17436 0.81384 0.77654 0.26521 0.78744 0.88602 0.89386 -0.03975 0.07482 0.08397 1.17425 0.81406 0.74241 0.55209 0.92355 0.86917 0.87262 0.05901 0.21625 0.15927 1.17427 0.81418 0.72521 0.61976 0.85559 0.91186 0.90234 0.04838 0.16561 0.15790 1.17441 0.81408 0.74915 0.62808 0.82581 0.86014 0.90492 0.06429 0.13926 0.15070 1.17435 0.81400 0.75459 0.50532 0.93105 0.83688 0.86167 0.16078 0.12633 0.09520 1.17427 0.81431 0.72389 0.59830 0.86549 0.90023 0.89909 0.05637 0.16089 0.15505 1.17436 0.81407 0.75350 0.52366 0.91478 0.84951 0.86554 0.01430 0.18598 0.11828 1.17440 0.81415 0.76893 0.50123 0.90236 0.82672 0.86299 0.16987 0.18429 0.18295 1.17422 0.81435 0.72649 0.67483 0.88644 0.92248 0.91061 0.15836 0.22789 0.20610 0.51404 0.28936 0.51570 0.26600 0.51443 0.28651 0.51226 0.28671 0.51217 0.28618 0.51395 0.28286 0.51517 0.27060 0.51413 0.29815 0.51342 0.29236 0.51413 0.25450 0.50738 0.25904 0.50693 0.26493 0.48474 0.18914 0.50164 0.19359 0.51886 0.22332 0.50982 0.27430 0.50979 0.27426 0.51719 0.27389 0.51719 0.27396 0.52203 0.26731 0.51449 0.29153 0.51449 0.29148 0.51736 0.25169 0.51678 0.24195 0.51538 0.26618 0.51444 0.26934 0.51444 0.26934 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 O O 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 H -0.219260 -0.201665 -0.128566 -0.461427 0.045642 -0.401176 -0.397562 -0.396847 -0.362188 -0.371307 -0.467425 0.135667 0.384495 0.218270 -0.272389 -0.376802 0.283683 -0.382686 -0.375110 -0.310853 -0.260155 -0.347894 -0.213980 -0.387890 -0.701775 0.196601 0.218298 0.199065 0.201027 0.201658 0.203183 0.214232 0.187720 0.194219 0.231369 0.233590 0.228146 0.326123 0.304769 0.257822 0.215884 0.215953 0.208922 0.208845 0.210667 0.193978 0.194029 0.230942 0.241273 0.218439 0.216225 0.216221 0.00000 -9.99842 -9.95936 -9.94820 -9.94688 -9.94197 -9.93724 -9.93472 -9.93324 -9.93208 -9.92794 -9.92557 -9.91642 -9.90584 -9.90492 -9.90436 -9.90346 -9.89963 -9.89480 -9.89018 -9.88132 -0.96278 -0.94496 -0.86943 -0.86187 -0.84948 -0.76575 -0.73745 -0.73331 -0.71948 -0.69516 -0.68508 -0.68079 -0.65938 -0.63872 -0.59145 -0.58167 -0.57776 -0.57553 -0.56783 -0.55072 -0.52122 -0.51151 -0.50366 -0.49473 -0.47355 -0.46503 -0.45605 -0.44674 -0.43447 -0.43322 -0.42089 -0.41406 -0.40682 -0.40132 -0.39953 -0.39060 -0.38334 -0.37791 -0.37577 -0.37071 -0.36783 -0.36560 -0.36212 -0.35584 -0.35117 -0.34533 -0.33597 -0.33270 -0.32643 -0.31977 -0.31785 -0.30338 -0.29918 -0.29733 -0.29190 -0.29122 -0.28919 -0.28594 -0.28020 -0.27081 -0.25055 -0.23691 -0.22935 -0.21014 -0.19536 -0.18831 -0.16940 -0.07941 -0.04799 -0.03438 0.01763 0.04557 0.04781 0.05800 0.06699 0.08442 0.08645 0.08769 0.08933 0.09064 0.10258 0.10822 0.11214 0.11618 0.12009 0.12976 0.13332 0.13635 0.13786 0.14197 0.14652 0.14755 0.15317 0.15456 0.15704 0.16427 0.16714 0.17001 0.17550 0.17907 0.17983 0.18428 0.18543 0.18659 0.18872 0.19262 0.19618 0.20097 0.20436 0.20716 0.21507 0.21907 0.22337 0.23013 0.23799 0.24032 0.24106 0.24674 0.25511 0.25572 0.26608 0.26794 0.27060 0.27222 0.27813 0.28606 0.28837 0.29373 0.29544 0.29714 0.30456 0.30788 0.31235 0.31562 0.31879 0.32515 0.32791 0.33240 0.34101 0.34310 0.34916 0.34960 0.35182 0.35952 0.36413 0.36421 0.36977 0.37222 0.38273 0.38607 0.38913 0.39368 0.39659 0.40279 0.41135 0.41434 0.41770 0.42194 0.42654 0.44121 0.44712 0.45302 0.45478 0.46232 0.47020 0.47970 0.48345 0.48757 0.49267 0.50013 0.50418 0.51856 0.52416 0.53452 0.55207 0.56555 0.57900 0.57951 0.59956 0.60620 0.60930 0.62236 0.63327 0.66254 0.67135 0.67858 0.68666 0.70738 0.71931 0.74133 0.77390 0.78517 0.78699 0.82158 0.82689 0.83439 0.84302 0.85354 0.85766 0.86256 0.86662 0.88130 0.90584 0.92329 0.93454 0.93741 0.94564 0.95023 0.96088 0.96697 0.97390 0.97860 0.98708 0.99843 1.00965 1.01878 1.02486 1.02849 1.04584 1.07160 1.08139 1.09546 1.09803 1.10173 1.11187 1.11908 1.12332 1.13356 1.13738 1.14536 1.15110 1.15660 1.17000 1.17518 1.18483 1.20104 1.20423 1.21447 1.23867 1.25443 1.27178 1.32031 1.33988 1.37163 1.38342 1.42455 1.43944 1.45015 1.46803 1.50373 1.50630 1.58003 1.72273 1.83368 22.28632 22.43484 22.47856 22.48606 22.49512 22.55452 22.56868 22.57572 22.58180 22.60811 22.61433 22.63187 22.64317 22.65506 22.66559 22.67101 22.69240 22.71340 22.75014 22.79756 31.52084 31.53369 31.55406 41.56540 41.58092 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 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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 1.13251 0.85920 0.97214 0.86072 1.26937 1.03513 1.07515 0.40257 0.31986 0.32742 1.13235 0.85930 0.94877 0.90546 0.98740 1.22021 1.21831 0.18370 0.37569 0.38174 1.15941 0.83089 0.82619 0.76677 1.08185 0.98563 0.93833 0.31175 0.14725 0.11427 1.15912 0.83109 0.82107 0.75526 0.98981 1.08446 1.05467 0.15541 0.33835 0.27259 1.15978 0.83025 0.89233 0.75034 1.15781 0.86193 0.89475 0.25197 0.10810 0.06112 1.17430 0.81429 0.72353 0.61673 0.88437 0.87488 0.89598 0.14073 0.10551 0.16820 1.17429 0.81423 0.72360 0.62478 0.92009 0.88527 0.85418 0.18373 0.14672 0.06420 1.17428 0.81422 0.72362 0.62770 0.89409 0.89275 0.87444 0.13618 0.14045 0.11393 1.17435 0.81421 0.73248 0.62954 0.84925 0.86205 0.91092 0.14052 0.11663 0.13147 1.17435 0.81420 0.73093 0.63218 0.93517 0.84949 0.84034 0.21474 0.11804 0.06438 1.17431 0.81409 0.73063 0.67190 0.88018 0.93566 0.83298 0.12239 0.20179 0.09252 1.17453 0.81410 0.78734 0.26456 0.89745 0.78393 0.80095 0.08499 0.12602 0.13546 1.17430 0.81398 0.75686 0.32848 0.82321 0.88335 0.88841 -0.06764 0.05689 -0.03171 1.17430 0.81381 0.74814 0.47630 0.90752 0.84436 0.86609 -0.13935 0.08424 0.00297 1.17432 0.81377 0.75505 0.46630 0.90639 0.83932 0.84465 0.18220 0.14624 0.12529 1.17433 0.81399 0.74693 0.59060 0.90138 0.83683 0.89072 0.06351 0.19260 0.19268 1.17441 0.81388 0.77364 0.30381 0.77864 0.87412 0.89013 -0.04531 0.09266 0.06950 1.17429 0.81407 0.74342 0.56255 0.92292 0.85209 0.86884 0.05741 0.21974 0.13802 1.17427 0.81419 0.72492 0.62127 0.85052 0.91467 0.90255 0.04566 0.17392 0.15829 1.17442 0.81412 0.74605 0.62821 0.81664 0.87013 0.89468 0.05753 0.14319 0.14773 1.17438 0.81399 0.75450 0.52388 0.92939 0.82188 0.86152 0.15903 0.13460 0.09474 1.17430 0.81432 0.72374 0.60700 0.85627 0.89983 0.89550 0.05616 0.16033 0.15419 1.17439 0.81410 0.75315 0.52720 0.91427 0.83513 0.86584 0.02668 0.18882 0.10956 1.17442 0.81415 0.76905 0.50200 0.89582 0.81725 0.87065 0.16337 0.18985 0.18132 1.17426 0.81437 0.72511 0.68560 0.87626 0.91821 0.90591 0.15501 0.22719 0.20621 0.51265 0.29395 0.51506 0.26416 0.51319 0.28477 0.51224 0.28934 0.51278 0.28606 0.51300 0.28017 0.51672 0.26442 0.51148 0.30254 0.51122 0.29371 0.51617 0.24753 0.50951 0.24837 0.50779 0.25874 0.47373 0.16193 0.50486 0.19055 0.51634 0.22956 0.51115 0.27567 0.51114 0.27534 0.51406 0.28401 0.51414 0.28396 0.51891 0.26444 0.51378 0.29334 0.51377 0.29365 0.51422 0.25943 0.51655 0.24216 0.51126 0.27253 0.51061 0.27636 0.51062 0.27648 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 O O 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 H -0.254062 -0.212928 -0.162324 -0.461823 0.031609 -0.398510 -0.391080 -0.391673 -0.361442 -0.373815 -0.456449 0.130676 0.373879 0.221618 -0.253523 -0.403565 0.274539 -0.353363 -0.380259 -0.292688 -0.267896 -0.341643 -0.209122 -0.377892 -0.688127 0.193396 0.220781 0.202038 0.198421 0.201162 0.206831 0.218864 0.185983 0.195071 0.236300 0.242125 0.233467 0.364338 0.304583 0.254096 0.213179 0.213516 0.201925 0.201905 0.216648 0.192877 0.192578 0.226354 0.241285 0.216205 0.213033 0.212904 0.00000 1.53376644e+00 4.25588563e-01 4.58053373e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 3.8984 1.0817 1.1643 4.2099 -113.9886 -149.2912 -157.6089 14.3685 10.1156 -3.4050 26.3076 -8.9950 -17.3127 14.3685 10.1156 -3.4050 8.1148 107.7218 41.5566 -30.7314 -0.9434 -38.1587 -18.4398 71.8859 26.6182 -16.0412 -14890.3789 -1566.8146 -2038.7122 -756.8467 470.4333 -926.2855 -432.8589 498.3567 -472.8893 -2847.4071 -2987.6740 -585.2054 -173.7732 184.5693 -254.7433 0 -1091.5974611 4.438E-9 2.369E-5 19.5590872,-6.68754,-12.8715472,10.682614,7.5206892,-2.531535 C01 [X(C20H27N3O2)] 1.5337664 0.4255886 0.4580534 @ 0.000024682 0.000008932 -0.000014030 0.000037469 0.000016838 0.000013719 -0.000141203 -0.000018736 0.000018682 0.000063445 0.000053497 0.000032321 0.000004426 0.000020468 0.000032919 0.000011069 0.000010748 0.000002095 0.000000663 0.000007172 0.000000651 -0.000009031 -0.000011273 0.000013828 -0.000012445 -0.000023479 0.000022390 -0.000007687 0.000030421 -0.000041386 0.000047482 -0.000046801 -0.000001955 0.000108432 -0.000034200 -0.000022426 0.000008586 0.000025096 0.000038311 0.000001240 0.000026774 0.000011887 0.000029063 -0.000031497 -0.000040638 -0.000077111 -0.000003503 0.000000036 0.000002315 -0.000002874 -0.000027155 0.000007422 0.000012604 0.000003021 0.000018042 0.000026904 0.000021310 -0.000042514 -0.000021039 -0.000041122 -0.000013043 -0.000018023 -0.000003635 0.000008113 0.000003725 -0.000010977 -0.000004060 -0.000012142 -0.000002975 0.000017558 -0.000004895 -0.000011122 -0.000035031 0.000001004 0.000004621 -0.000007004 -0.000008743 0.000002022 -0.000006365 -0.000015237 -0.000003312 -0.000000156 -0.000015381 0.000005515 0.000005184 -0.000014308 0.000001510 0.000004988 -0.000000015 -0.000007797 0.000002328 -0.000001824 -0.000010125 0.000008529 0.000001425 0.000000733 0.000013675 -0.000008587 -0.000006101 0.000012219 -0.000022695 0.000008270 0.000006542 -0.000008817 0.000005649 -0.000036620 0.000032246 -0.000006286 -0.000014923 -0.000008608 -0.000003597 -0.000030980 0.000001194 0.000023329 -0.000014599 -0.000000048 0.000019865 0.000006748 -0.000000716 0.000005428 -0.000006408 0.000005473 -0.000014264 0.000003463 -0.000003484 -0.000000752 0.000011671 0.000025941 -0.000003009 0.000005071 -0.000001669 0.000007981 -0.000008536 0.000005650 0.000005234 -0.000004633 0.000003173 0.000000282 -0.000010799 0.000010067 -0.000006107 -0.000005584 -0.000007541 -0.000008704 0.000005322 -0.000004907 0.000005155 0.000007660 0.000020219 0.000006963 0.000007493 -0.000012518 -0.000001265 -0.000002167 0.000013990 -0.000024988 314.2328999999998 AuxInfo=1/0/N:25,22,19,6,7,8,23,21,16,18,24,9,10,20,11,14,13,17,12,15,5,4,3,1,2/E:(5,6)(12,13)/CRV:7.3,8.3,9.3,10.3,11.3,16.3,17.3,18.3,19.3,20.3,21.2,24.1/rA:52O1ONNN2CCCCCCC3C3C3C3C3C3C3CCC3CC3C3CHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s6;s3s7;s3s8;s3;s1s4s11;s4;s13;s5s14;s13;s2s15;s16s17;;s2s19;s14;s19;s21;s5s23;s22;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s4;s16;s18;s19;s19;s20;s20;s21;s22;s22;s23;s24;s25;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2070 CBGUSER 000209286 EM64L-G09RevD.01 12-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 150 C1[X(C20H27N3O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 314.2328999999998 0 1 AuxInfo=1/0/N:25,22,19,6,7,8,23,21,16,18,24,9,10,20,11,14,13,17,12,15,5,4,3,1,2/E:(5,6)(12,13)/CRV:7.3,8.3,9.3,10.3,11.3,16.3,17.3,18.3,19.3,20.3,21.2,24.1/rA:52O1ONNN2CCCCCCC3C3C3C3C3C3C3CCC3CC3C3CHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s6;s3s7;s3s8;s3;s1s4s11;s4;s13;s5s14;s13;s2s15;s16s17;;s2s19;s14;s19;s21;s5s23;s22;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s4;s16;s18;s19;s19;s20;s20;s21;s22;s22;s23;s24;s25;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-16484.inp" -scrdir="/scratch/" chk=000209286-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000209286 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 16 16 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 1 15.9949146 15.9949146 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 1.0078250 0 0 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 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 (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| 0.000364 0.000069 0.085750 0.023927 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.962856e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2107.7052858195 304 708 304 92 92 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 52 52 52 1.00e+00 60 F C20H27N3O2 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 0 314.2328999999998 AuxInfo=1/0/N:25,22,19,6,7,8,23,21,16,18,24,9,10,20,11,14,13,17,12,15,5,4,3,1,2/E:(5,6)(12,13)/CRV:7.3,8.3,9.3,10.3,11.3,16.3,17.3,18.3,19.3,20.3,21.2,24.1/rA:52O1ONNN2CCCCCCC3C3C3C3C3C3C3CCC3CC3C3CHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s6;s3s7;s3s8;s3;s1s4s11;s4;s13;s5s14;s13;s2s15;s16s17;;s2s19;s14;s19;s21;s5s23;s22;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s4;s16;s18;s19;s19;s20;s20;s21;s22;s22;s23;s24;s25;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4733201 0.0831655 0.0735341 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= 20910 NPrTT= 105717 LenC2= 16227 LenP2D= 49489. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 304 RedAO= T EigKep= 2.40D-04 NBF= 304 NBsUse= 304 1.00D-06 EigRej= -1.00D+00 NBFU= 304 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= 283 283 283 283 284 MxSgAt= 52 MxSgA2= 52. 1 Closed 1 0 1 -1091.14996056348 -1091.29636666389 -0.146406100409 -1091.40711533006 -0.110748666173 -1088.51596966878 2.891145661284 -1091.17391249485 -2.657942826071 -1091.54641118373 -0.372498688878 -1091.58081451648 -0.034403332748 -1091.59479447593 -0.013979959455 -1091.59713394640 -0.002339470469 -1091.59723132989 -0.000097383494 -1091.59723841814 -0.000007088250 -1091.59736309864 -0.000124680498 -1091.59737193896 -0.000008840317 -1091.59736952293 0.000002416028 -1091.59737258213 -0.000003059201 -1091.59737266212 -0.000000079994 -1091.59737266664 -0.000000004517 -1091.59737266700 -0.000000000356 -1091.59737266708 -0.000000000085 -1091.59737266701 0.000000000066 -1091.59737267 20 1.086133754233e+03 -6.756287524480e+03 2.470851111760e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 300058 IEndB= 300058 NGot= 402653184 MDV= 402462487 LenX= 402462487 LenY= 402369630 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= 52. Will process 53 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=11 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= 402652356 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= 650000000 NMat= 159 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= 159 NMatS0= 159 NMatT0= 0 NMatD0= 159 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 159 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 156 vectors produced by pass 0 Test12= 1.95D-14 1.00D-09 XBig12= 6.95D+02 1.74D+01. AX will form 156 AO Fock derivatives at one time. 156 vectors produced by pass 1 Test12= 1.95D-14 1.00D-09 XBig12= 3.47D+02 3.57D+00. 156 vectors produced by pass 2 Test12= 1.95D-14 1.00D-09 XBig12= 1.12D+00 1.08D-01. 156 vectors produced by pass 3 Test12= 1.95D-14 1.00D-09 XBig12= 5.25D-04 1.73D-03. 88 vectors produced by pass 4 Test12= 1.95D-14 1.00D-09 XBig12= 6.19D-08 1.97D-05. 10 vectors produced by pass 5 Test12= 1.95D-14 1.00D-09 XBig12= 9.54D-12 3.44D-07. 2 vectors produced by pass 6 Test12= 1.95D-14 1.00D-09 XBig12= 3.03D-15 6.06D-09. InvSVY: IOpt=1 It= 1 EMax= 3.20D-14 Solved reduced A of dimension 724 with 159 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 262.56 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 358.762 -3.707 278.212 -8.591 -3.773 150.712 566.534 -21.669 588.638 -20.212 -16.697 247.048 (Enter /mnt/data/applications/G09/g09/l716.exe) PT8847.700S 2017-11-12T12:41:38.000+01:00 -18.78293 -18.73315 -14.03001 -14.01660 -13.99310 -9.99841 -9.95935 -9.94820 -9.94688 -9.94197 -9.93724 -9.93471 -9.93325 -9.93207 -9.92794 -9.92557 -9.91643 -9.90583 -9.90492 -9.90435 -9.90346 -9.89964 -9.89479 -9.89017 -9.88132 -0.96278 -0.94496 -0.86943 -0.86187 -0.84947 -0.76575 -0.73745 -0.73330 -0.71948 -0.69517 -0.68508 -0.68079 -0.65938 -0.63872 -0.59145 -0.58167 -0.57776 -0.57553 -0.56783 -0.55072 -0.52122 -0.51151 -0.50366 -0.49473 -0.47355 -0.46501 -0.45604 -0.44674 -0.43447 -0.43322 -0.42089 -0.41406 -0.40682 -0.40132 -0.39953 -0.39060 -0.38334 -0.37791 -0.37577 -0.37071 -0.36783 -0.36560 -0.36212 -0.35585 -0.35118 -0.34533 -0.33597 -0.33271 -0.32643 -0.31977 -0.31785 -0.30338 -0.29918 -0.29733 -0.29190 -0.29122 -0.28919 -0.28594 -0.28020 -0.27081 -0.25055 -0.23692 -0.22935 -0.21015 -0.19536 -0.18832 -0.16940 -0.07942 -0.04799 -0.03439 0.01763 0.04556 0.04781 0.05801 0.06700 0.08443 0.08645 0.08769 0.08933 0.09064 0.10259 0.10821 0.11214 0.11618 0.12008 0.12976 0.13333 0.13636 0.13786 0.14196 0.14652 0.14755 0.15317 0.15456 0.15705 0.16427 0.16714 0.17002 0.17551 0.17908 0.17983 0.18428 0.18544 0.18659 0.18873 0.19262 0.19618 0.20097 0.20435 0.20715 0.21507 0.21905 0.22337 0.23014 0.23800 0.24032 0.24107 0.24673 0.25508 0.25572 0.26610 0.26793 0.27059 0.27222 0.27811 0.28605 0.28838 0.29372 0.29544 0.29717 0.30456 0.30788 0.31236 0.31563 0.31880 0.32518 0.32793 0.33241 0.34099 0.34311 0.34915 0.34959 0.35182 0.35950 0.36417 0.36422 0.36978 0.37223 0.38276 0.38604 0.38914 0.39367 0.39654 0.40277 0.41134 0.41435 0.41770 0.42194 0.42655 0.44124 0.44712 0.45305 0.45481 0.46232 0.47020 0.47970 0.48345 0.48758 0.49267 0.50015 0.50416 0.51858 0.52416 0.53452 0.55211 0.56557 0.57902 0.57953 0.59958 0.60621 0.60932 0.62236 0.63327 0.66256 0.67140 0.67858 0.68673 0.70740 0.71933 0.74136 0.77391 0.78516 0.78700 0.82162 0.82692 0.83445 0.84304 0.85355 0.85767 0.86257 0.86664 0.88131 0.90584 0.92328 0.93455 0.93741 0.94565 0.95023 0.96088 0.96695 0.97390 0.97862 0.98707 0.99843 1.00963 1.01877 1.02485 1.02848 1.04583 1.07159 1.08139 1.09547 1.09803 1.10173 1.11187 1.11909 1.12332 1.13356 1.13738 1.14536 1.15110 1.15666 1.17001 1.17518 1.18483 1.20104 1.20423 1.21447 1.23867 1.25444 1.27176 1.32032 1.33987 1.37165 1.38343 1.42454 1.43943 1.45014 1.46805 1.50371 1.50631 1.58003 1.72274 1.83370 22.28632 22.43484 22.47856 22.48606 22.49513 22.55452 22.56869 22.57572 22.58181 22.60810 22.61433 22.63187 22.64317 22.65508 22.66559 22.67102 22.69240 22.71340 22.75014 22.79756 31.52084 31.53369 31.55406 41.56540 41.58092 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 O O 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 H -0.254100 -0.212989 -0.162168 -0.461896 0.031652 -0.398812 -0.390714 -0.391500 -0.361527 -0.373840 -0.456458 0.130872 0.373676 0.221741 -0.253442 -0.403462 0.274768 -0.353625 -0.380198 -0.292639 -0.268048 -0.341582 -0.209181 -0.377894 -0.688128 0.193447 0.220799 0.201980 0.198301 0.201120 0.206810 0.218850 0.185960 0.195044 0.236284 0.242103 0.233448 0.364325 0.304588 0.254132 0.213153 0.213488 0.201887 0.201900 0.216694 0.192852 0.192556 0.226385 0.241259 0.216204 0.213029 0.212894 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 O O N N N C C C C C C C C C C C C C C C C C C C C -0.254100 -0.212989 -0.162168 -0.097571 0.031652 0.015434 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A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 8.2404 28.5611 33.2692 42.3262 51.3928 59.2579 76.1136 85.0052 97.4165 107.1160 134.5542 141.3274 148.1969 175.7171 187.8810 222.1618 226.1491 231.5109 245.8349 254.8010 291.0157 321.7816 337.6623 355.7299 387.7795 393.7054 422.1854 429.1543 448.3732 461.8937 470.4115 480.1286 496.3919 522.3136 561.3515 591.5515 605.9005 621.2095 639.0251 666.2676 712.4614 743.9884 759.2083 787.4657 790.7423 801.7687 811.3816 830.1898 834.8778 845.6506 852.0542 854.9748 879.7207 894.5553 900.6458 906.7023 927.9303 938.5244 939.6231 953.9039 972.8801 974.6348 981.9143 992.3467 1022.8028 1038.2031 1047.5377 1058.4978 1076.0201 1079.1181 1084.6404 1106.1859 1118.1101 1123.9737 1144.9031 1147.0224 1154.2581 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