Gaussian 09 GINC-KIMIK2069 CBGUSER 000046593 EM64L-G09RevD.01 14-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 288.2154999999998 1 1 AuxInfo=1/0/N:20,22,23,10,11,12,19,16,13,9,8,7,18,14,15,6,17,5,21,4,3,2,1/E:(2,3)(4,5,6)/CRV:13.3,14.3,15.3,16.3,17.3,18.3,19.3,21.4,22.1/rA:56OO1N4NC3C3CCCCCCCC3C3CC3C3CCC3CCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s5;s6;s7;s8;s3;s3;s3;s9;s5;s6;s13;s1s15;s14s17;s16;s19;s1s2s4;s4;s4;s7;s7;s8;s8;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s14;s15;s16;s16;s18;s19;s19;s20;s20;s20;s22;s22;s22;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-27105.inp" -scrdir="/scratch/" chk=000046593.chk nprocshared=4 mem=3GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-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=-1,14=-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=-1,14=-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 000046593 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 16 16 14 14 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 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 2 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 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 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 R56 1 1 2 3 3 3 3 4 4 4 5 5 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 15 15 16 16 16 17 18 19 19 19 20 20 20 22 22 22 23 23 23 17 21 21 5 10 11 12 21 22 23 6 14 7 15 8 24 25 9 26 27 13 28 29 30 31 32 33 34 35 36 37 38 16 39 40 18 41 17 42 19 43 44 18 45 20 46 47 48 49 50 51 52 53 54 55 56 1.3611 1.4139 1.2305 1.4484 1.5603 1.5546 1.5544 1.3994 1.4559 1.4593 1.3949 1.3951 1.508 1.3948 1.5329 1.0977 1.0785 1.5319 1.0979 1.0957 1.5302 1.0967 1.0966 1.0939 1.0954 1.0941 1.096 1.0856 1.0953 1.0963 1.095 1.0951 1.5296 1.0968 1.0967 1.395 1.0832 1.3949 1.0857 1.5284 1.0969 1.0968 1.395 1.0868 1.5203 1.0963 1.0962 1.0945 1.0947 1.0946 1.0939 1.0928 1.0937 1.0939 1.0916 1.094 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 17 5 5 5 10 10 11 21 21 22 3 3 6 5 5 7 6 6 6 8 8 24 7 7 7 9 9 26 8 8 8 13 13 28 3 3 3 30 30 31 3 3 3 33 33 34 3 3 3 36 36 37 9 9 9 16 16 39 5 5 18 6 6 17 13 13 13 19 19 43 1 1 15 14 14 17 16 16 16 20 20 46 19 19 19 48 48 49 1 1 2 4 4 4 51 51 52 4 4 4 54 54 55 1 3 3 3 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 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 23 23 23 21 10 11 12 11 12 12 22 23 23 6 14 14 7 15 15 8 24 25 24 25 25 9 26 27 26 27 27 13 28 29 28 29 29 30 31 32 31 32 32 33 34 35 34 35 35 36 37 38 37 38 38 16 39 40 39 40 40 18 41 41 17 42 42 19 43 44 43 44 44 15 18 18 17 45 45 20 46 47 46 47 47 48 49 50 49 50 50 2 4 4 51 52 53 52 53 53 54 55 56 55 56 56 115.565 115.0142 111.6386 111.6305 105.0598 105.0921 107.8595 120.1696 123.8021 116.028 120.8492 119.1347 120.0161 121.0391 119.9918 118.9691 113.8404 107.946 116.1319 109.0891 102.2977 107.1726 113.0215 109.4969 110.5849 109.1433 107.6664 106.7155 111.2332 109.3806 109.6745 109.6646 109.5792 107.2212 109.7204 108.8732 110.4909 107.1927 112.1547 108.2928 107.3521 114.7177 107.6496 107.4173 108.7133 110.809 107.6691 109.0103 109.526 108.0933 108.6658 113.6982 111.3054 109.5418 109.625 109.4512 109.6648 107.1598 119.9811 125.1056 114.9132 120.0071 121.5702 118.4042 111.3316 109.6643 109.481 109.4809 109.6641 107.1239 120.02 119.979 120.001 120.0029 119.7208 120.2763 111.4927 109.8666 109.8697 109.0793 109.2139 107.2162 110.2592 110.9923 111.0085 108.082 108.0794 108.3133 121.9418 113.8262 124.2319 108.7707 111.7104 108.7797 108.9844 109.5893 108.9847 108.6357 112.2745 108.6271 108.8817 109.5117 108.8799 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 21 21 17 17 10 10 11 11 12 12 5 5 5 11 11 11 12 12 12 5 5 5 10 10 10 12 12 12 5 5 5 10 10 10 11 11 11 22 22 23 23 21 21 21 23 23 23 21 21 21 22 22 22 3 3 14 14 3 3 6 6 5 5 5 15 15 15 5 5 7 7 6 6 6 24 24 24 25 25 25 7 7 7 26 26 26 27 27 27 8 8 8 28 28 28 29 29 29 9 9 9 39 39 39 40 40 40 5 5 41 41 6 6 42 42 13 13 13 43 43 43 44 44 44 1 1 15 15 16 16 16 46 46 46 47 47 47 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 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 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 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 9 9 9 9 9 9 9 9 9 13 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 19 19 19 19 19 19 19 19 19 17 17 21 21 5 5 5 5 5 5 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 21 21 21 21 22 22 22 22 22 22 23 23 23 23 23 23 6 6 6 6 14 14 14 14 7 7 7 7 7 7 15 15 15 15 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 13 13 13 13 13 13 13 13 13 16 16 16 16 16 16 16 16 16 18 18 18 18 17 17 17 17 19 19 19 19 19 19 19 19 19 18 18 18 18 20 20 20 20 20 20 20 20 20 15 18 2 4 6 14 6 14 6 14 30 31 32 30 31 32 30 31 32 33 34 35 33 34 35 33 34 35 36 37 38 36 37 38 36 37 38 1 2 1 2 51 52 53 51 52 53 54 55 56 54 55 56 7 15 7 15 18 41 18 41 8 24 25 8 24 25 17 42 17 42 9 26 27 9 26 27 9 26 27 13 28 29 13 28 29 13 28 29 16 39 40 16 39 40 16 39 40 19 43 44 19 43 44 19 43 44 17 45 17 45 1 18 1 18 20 46 47 20 46 47 20 46 47 14 45 14 45 48 49 50 48 49 50 48 49 50 89.9982 -90.0082 0.0015 -179.997 -60.3562 119.6028 59.2189 -120.8221 -179.9679 -0.0089 1.3975 -115.6277 125.5652 -121.7599 121.215 2.4078 124.5683 7.5431 -111.264 163.684 -77.0369 46.8023 -71.0187 48.2604 172.0997 40.6958 159.9749 -76.1859 -179.964 -62.9318 62.0435 54.7217 171.7539 -63.2708 -56.9709 60.0614 -174.9633 179.998 -0.0005 -0.1732 179.8284 120.1071 -0.2331 -120.5797 -59.7346 179.9251 59.5785 120.7035 0.2264 -120.2426 -59.4612 -179.9383 59.5927 -0.0122 179.9906 -179.9708 0.0319 179.999 0.1079 -0.0416 -179.9328 134.9903 -103.7478 16.5554 -45.0124 76.2495 -163.4473 -0.0088 178.4 179.9938 -1.5973 -176.8376 -54.9383 62.3778 62.5392 -175.5615 -58.2454 -50.7399 71.1594 -171.5245 -178.7464 -57.4552 59.8726 59.1559 -179.5529 -62.2251 -56.3169 64.9743 -177.6979 178.6347 57.4563 -59.8625 57.5097 -63.6686 179.0125 -59.9286 178.8931 61.5742 -178.6182 -57.303 59.9599 -57.3869 63.9283 -178.8089 59.9022 -178.7826 -61.5198 0.0283 -179.9346 179.9301 -0.0328 179.9891 -0.0045 1.5303 -178.4633 -178.6353 -57.5833 60.1408 59.9426 -179.0055 -61.2813 -57.3201 63.7319 -178.544 -179.9988 -0.0361 -0.0052 179.9575 -179.9433 -60.208 60.3142 58.5466 178.2819 -61.1959 -58.3383 61.397 -178.0807 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 306 336 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 56 56 56 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= 103867 LenC2= 16812 LenP2D= 50198. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 296 RedAO= T EigKep= 3.51D-04 NBF= 296 NBsUse= 296 1.00D-06 EigRej= -1.00D+00 NBFU= 296 Using GEDIIS/GDIIS optimizer. local minimum Step number 26 out of a maximum of 306 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00057 0.00131 0.00248 0.00257 0.00330 0.00349 0.00368 0.00376 0.00392 0.00467 0.00496 0.00800 0.00956 0.01104 0.01392 0.01464 0.01719 0.01822 0.01975 0.02140 0.02164 0.02170 0.02239 0.02262 0.02331 0.03489 0.03493 0.03495 0.03525 0.03564 0.04485 0.04790 0.04811 0.04822 0.04827 0.04879 0.05100 0.05401 0.05557 0.05586 0.05598 0.05621 0.05697 0.05774 0.05839 0.05964 0.05988 0.06281 0.06480 0.06929 0.07445 0.07563 0.07600 0.07650 0.08305 0.08376 0.08413 0.08423 0.08430 0.09542 0.11932 0.12248 0.12255 0.12263 0.12277 0.13324 0.14660 0.15477 0.15789 0.15822 0.15868 0.15948 0.15985 0.15991 0.15999 0.16000 0.16001 0.16008 0.16009 0.16026 0.16058 0.16079 0.16152 0.16217 0.16296 0.16407 0.16597 0.16800 0.19786 0.21527 0.21758 0.21906 0.21910 0.22060 0.22261 0.22505 0.22574 0.23657 0.24646 0.24939 0.25070 0.25364 0.26282 0.27543 0.27692 0.27785 0.29117 0.29406 0.29415 0.29522 0.29576 0.30267 0.31531 0.32092 0.33131 0.33902 0.34029 0.34035 0.34039 0.34043 0.34050 0.34071 0.34095 0.34102 0.34108 0.34118 0.34169 0.34201 0.34207 0.34246 0.34253 0.34280 0.34300 0.34317 0.34335 0.34351 0.34360 0.34385 0.34449 0.34583 0.34721 0.34808 0.35140 0.35189 0.35229 0.35775 0.36277 0.37023 0.37177 0.37859 0.40811 0.42033 0.43919 0.45384 0.46225 0.46402 0.46897 0.47426 0.49508 0.69886 0.74420 0.90251 RFO step: Lambda=-4.45530356D-08. 1 2 0.00096120 0.00000078 0.00000048 0.00000005 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 R56 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 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0.00000 0.00010 0.00001 0.00001 -0.00003 0.00158 0.00130 -0.00004 0.00004 0.00009 0.00038 0.00004 0.00033 0.00011 0.00040 0.00058 0.00057 0.00060 0.00069 0.00067 0.00070 0.00062 0.00061 0.00064 0.00006 0.00009 0.00009 0.00003 0.00007 0.00006 0.00001 0.00004 0.00004 0.00004 -0.00004 0.00004 0.00001 -0.00007 0.00001 0.00001 -0.00008 0.00000 0.00022 0.00030 -0.00047 -0.00039 0.00013 0.00011 0.00016 0.00076 0.00075 0.00079 0.00210 0.00215 0.00212 0.00142 0.00147 0.00144 0.00048 0.00035 0.00018 0.00005 -0.00035 -0.00051 -0.00006 -0.00022 -0.00094 -0.00105 -0.00113 -0.00081 -0.00092 -0.00100 0.00003 0.00012 -0.00008 0.00001 0.00017 0.00023 0.00022 0.00027 0.00032 0.00032 0.00025 0.00030 0.00030 0.00083 0.00084 0.00085 0.00068 0.00070 0.00071 0.00074 0.00076 0.00077 0.00014 0.00016 0.00014 0.00013 0.00015 0.00013 0.00007 0.00010 0.00007 0.00006 0.00004 0.00007 0.00003 0.00001 0.00005 0.00004 0.00002 0.00005 -0.00002 0.00002 0.00013 0.00018 -0.00041 -0.00011 -0.00050 -0.00020 -0.00007 -0.00010 -0.00007 -0.00004 -0.00006 -0.00004 -0.00009 -0.00012 -0.00009 0.00038 0.00033 0.00011 0.00006 0.00012 0.00011 0.00013 0.00013 0.00013 0.00014 0.00012 0.00011 0.00013 2.64803 2.74919 2.37329 2.91457 2.90296 2.90535 2.89686 2.58061 2.79324 2.78833 2.70004 2.67769 2.89747 2.68515 2.94514 2.09141 2.08652 2.91930 2.09746 2.09100 2.92122 2.09707 2.09983 2.06693 2.07847 2.08156 2.08168 2.06993 2.07839 2.07985 2.07645 2.07691 2.92056 2.09654 2.09802 2.65028 2.06048 2.66652 2.06231 2.92153 2.09744 2.09824 2.67029 2.06520 2.91689 2.09614 2.09567 2.08790 2.09038 2.09065 2.08880 2.07721 2.08846 2.08914 2.07164 2.09001 2.13469 1.93200 1.91977 1.97129 1.94151 1.84595 1.85116 2.06318 2.18979 2.03003 2.12597 2.05398 2.10300 2.25537 2.04627 1.98112 1.97206 1.88234 1.99797 1.87558 1.89073 1.83655 1.95792 1.92673 1.90077 1.91532 1.91262 1.84712 1.97008 1.90676 1.91863 1.90462 1.90615 1.85394 1.92259 1.88494 1.89695 1.91153 1.92022 1.92729 1.90072 1.91955 1.88570 1.92115 1.92715 1.90924 1.87577 1.92024 1.91575 1.90758 1.91164 1.93197 1.97307 1.90612 1.91225 1.90656 1.90702 1.85509 2.11356 2.13010 2.03952 2.13199 2.07120 2.07974 1.97424 1.90914 1.91187 1.90454 1.90532 1.85492 2.19616 1.99777 2.08834 2.08306 2.11101 2.08912 1.96974 1.90690 1.90511 1.91206 1.91153 1.85495 1.94397 1.93867 1.93974 1.87981 1.87987 1.87891 2.14406 1.91661 2.22245 1.92046 1.91007 1.92015 1.90619 1.89892 1.90789 1.91270 1.92898 1.91951 1.90454 1.89221 1.90543 0.34579 -2.84229 0.06761 -3.08435 -1.03096 2.13367 1.12168 -1.99688 -3.09710 0.06753 1.03617 -1.05080 3.14115 -1.10387 3.09235 1.00111 -3.10613 1.09009 -1.00115 3.13655 -1.04001 1.04288 -0.99957 1.10706 -3.09324 0.99945 3.10608 -1.09422 3.11537 -1.09244 1.03764 0.99973 3.07510 -1.07801 -1.06379 1.01158 -3.14152 -3.11524 0.01540 0.00505 3.13569 2.08099 -0.01365 -2.11019 -1.04124 -3.13588 1.05076 2.16520 0.06561 -2.03947 -0.99734 -3.09693 1.08117 0.06231 -3.11258 -3.10296 0.00534 3.12705 -0.01883 0.00818 -3.13770 1.86116 -2.35160 -0.31432 -1.24815 0.82227 2.85955 -0.01739 -3.13441 3.09608 -0.02095 3.09824 -1.04289 0.97794 1.02390 -3.11723 -1.09640 -0.95217 1.18988 -3.07248 -3.10640 -0.98402 1.04391 1.02829 -3.13251 -1.10458 -0.99290 1.12948 -3.12577 3.13444 1.00803 -1.01732 1.01085 -1.11556 -3.14091 -1.00888 -3.13530 1.12254 -3.13190 -1.00511 1.02153 -1.00574 1.12105 -3.13550 1.01693 -3.13947 -1.11283 -0.01001 3.13448 3.13566 -0.00304 3.10878 0.01588 -0.05750 3.13279 3.13922 -1.01221 1.00943 1.00985 -3.14158 -1.11994 -1.01054 1.12121 -3.14033 -3.10002 0.03872 -0.00179 3.13694 -3.13831 -1.04285 1.04863 1.01603 3.11148 -1.08023 -1.01213 1.08333 -3.10838 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000094 0.000010 0.006916 0.000961 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -7.711432e-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 R56 1 1 2 3 3 3 3 4 4 4 5 5 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 15 15 16 16 16 17 18 19 19 19 20 20 20 22 22 22 23 23 23 17 21 21 5 10 11 12 21 22 23 6 14 7 15 8 24 25 9 26 27 13 28 29 30 31 32 33 34 35 36 37 38 16 39 40 18 41 17 42 19 43 44 18 45 20 46 47 48 49 50 51 52 53 54 55 56 1.4013 1.4549 1.2559 1.5422 1.5362 1.5375 1.533 1.3656 1.4782 1.4755 1.4288 1.417 1.5333 1.4209 1.5586 1.1067 1.1041 1.5448 1.1099 1.1065 1.5459 1.1097 1.1112 1.0938 1.0999 1.1015 1.1016 1.0954 1.0998 1.1006 1.0988 1.0991 1.5455 1.1094 1.1102 1.4025 1.0904 1.4111 1.0913 1.546 1.1099 1.1103 1.4131 1.0929 1.5436 1.1092 1.109 1.1049 1.1062 1.1063 1.1053 1.0992 1.1052 1.1055 1.0963 1.106 -DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 17 5 5 5 10 10 11 21 21 22 3 3 6 5 5 7 6 6 6 8 8 24 7 7 7 9 9 26 8 8 8 13 13 28 3 3 3 30 30 31 3 3 3 33 33 34 3 3 3 36 36 37 9 9 9 16 16 39 5 5 18 6 6 17 13 13 13 19 19 43 1 1 15 14 14 17 16 16 16 20 20 46 19 19 19 48 48 49 1 1 2 4 4 4 51 51 52 4 4 4 54 54 55 1 3 3 3 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 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 23 23 23 21 10 11 12 11 12 12 22 23 23 6 14 14 7 15 15 8 24 25 24 25 25 9 26 27 26 27 27 13 28 29 28 29 29 30 31 32 31 32 32 33 34 35 34 35 35 36 37 38 37 38 38 16 39 40 39 40 40 18 41 41 17 42 42 19 43 44 43 44 44 15 18 18 17 45 45 20 46 47 46 47 47 48 49 50 49 50 50 2 4 4 51 52 53 52 53 53 54 55 56 55 56 56 122.3164 110.6932 110.0005 112.9442 111.2404 105.7684 106.0586 118.209 125.4731 116.3081 121.8132 117.6829 120.491 129.226 117.2415 113.5088 112.997 107.8505 114.4751 107.4644 108.3192 105.23 112.179 110.3862 108.9105 109.7419 109.5857 105.8337 112.8796 109.2486 109.9317 109.1253 109.2126 106.2218 110.1559 107.9985 108.6869 109.5225 110.0199 110.4274 108.9022 109.9838 108.0423 110.072 110.4197 109.3913 107.4758 110.0207 109.7682 109.3 109.5258 110.6883 113.0475 109.2136 109.563 109.2391 109.2653 106.2875 121.1006 122.0417 116.8572 122.1568 118.6701 119.1585 113.1188 109.3862 109.5418 109.121 109.1654 106.2772 125.8348 114.4626 119.6507 119.3505 120.9521 119.6972 112.858 109.2573 109.1547 109.5539 109.5225 106.28 111.3826 111.078 111.1391 107.7046 107.7083 107.6526 122.8429 109.8183 127.3357 110.0334 109.4362 110.0131 109.2178 108.8013 109.3196 109.5948 110.5224 109.9741 109.1218 108.4152 109.1746 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 21 21 17 17 10 10 11 11 12 12 5 5 5 11 11 11 12 12 12 5 5 5 10 10 10 12 12 12 5 5 5 10 10 10 11 11 11 22 22 23 23 21 21 21 23 23 23 21 21 21 22 22 22 3 3 14 14 3 3 6 6 5 5 5 15 15 15 5 5 7 7 6 6 6 24 24 24 25 25 25 7 7 7 26 26 26 27 27 27 8 8 8 28 28 28 29 29 29 9 9 9 39 39 39 40 40 40 5 5 41 41 6 6 42 42 13 13 13 43 43 43 44 44 44 1 1 15 15 16 16 16 46 46 46 47 47 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 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 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 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 9 9 9 9 9 9 9 9 9 13 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 19 19 19 19 19 19 19 19 17 17 21 21 5 5 5 5 5 5 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 21 21 21 21 22 22 22 22 22 22 23 23 23 23 23 23 6 6 6 6 14 14 14 14 7 7 7 7 7 7 15 15 15 15 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 13 13 13 13 13 13 13 13 13 16 16 16 16 16 16 16 16 16 18 18 18 18 17 17 17 17 19 19 19 19 19 19 19 19 19 18 18 18 18 20 20 20 20 20 20 20 20 15 18 2 4 6 14 6 14 6 14 30 31 32 30 31 32 30 31 32 33 34 35 33 34 35 33 34 35 36 37 38 36 37 38 36 37 38 1 2 1 2 51 52 53 51 52 53 54 55 56 54 55 56 7 15 7 15 18 41 18 41 8 24 25 8 24 25 17 42 17 42 9 26 27 9 26 27 9 26 27 13 28 29 13 28 29 13 28 29 16 39 40 16 39 40 16 39 40 19 43 44 19 43 44 19 43 44 17 45 17 45 1 18 1 18 20 46 47 20 46 47 20 46 47 14 45 14 45 48 49 50 48 49 50 48 49 19.7216 -162.9255 3.8757 -176.7225 -59.0748 122.2282 64.2653 -114.4317 -177.457 3.846 59.3348 -60.2391 179.9402 -63.2863 177.1398 57.3191 -178.0036 62.4225 -57.3982 179.7075 -59.5937 59.7478 -57.2731 63.4258 -177.2328 57.2637 177.9626 -62.6959 178.4951 -62.5898 59.45 57.2793 176.1944 -61.7658 -60.951 57.964 -179.9962 -178.5027 0.8651 0.3163 179.6842 119.2247 -0.7885 -120.9142 -59.7024 -179.7156 60.1586 123.9361 3.6359 -116.975 -57.2248 -177.5251 61.8641 3.5422 -178.3582 -177.7969 0.3028 179.1869 -1.0494 0.4719 -179.7645 106.6906 -134.6769 -17.9448 -71.4669 47.1656 163.8977 -0.9979 -179.5955 177.3968 -1.2008 177.5065 -59.766 56.019 58.6499 -178.6225 -62.8375 -54.5698 68.1578 -176.0572 -178.0314 -56.4286 59.763 58.8774 -179.5198 -63.3282 -56.9318 64.671 -179.1374 179.5827 57.7467 -58.2958 57.9103 -63.9257 -179.9682 -57.809 -179.6449 64.3126 -179.4482 -57.5911 58.525 -57.6266 64.2305 -179.6534 58.2636 -179.8792 -63.7631 -0.5723 179.5909 179.6523 -0.1845 178.1436 0.9163 -3.2654 179.5072 179.8684 -57.9897 57.8402 57.8627 -179.9954 -64.1656 -57.8943 64.2476 -179.9226 -177.6395 2.1994 -0.1088 179.7302 -179.8185 -59.7576 60.0746 58.2064 178.2673 -61.9005 -57.9974 62.0634 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 288.2154999999998 AuxInfo=1/0/N:20,22,23,10,11,12,19,16,13,9,8,7,18,14,15,6,17,5,21,4,3,2,1/E:(2,3)(4,5,6)/CRV:13.3,14.3,15.3,16.3,17.3,18.3,19.3,21.4,22.1/rA:56OO1N4NC3C3CCCCCCCC3C3CC3C3CCC3CCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s5;s6;s7;s8;s3;s3;s3;s9;s5;s6;s13;s1s15;s14s17;s16;s19;s1s2s4;s4;s4;s7;s7;s8;s8;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s14;s15;s16;s16;s18;s19;s19;s20;s20;s20;s22;s22;s22;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2216075 0.1225008 0.0838586 -10.09815 -10.09136 -10.08977 -10.08473 -10.08361 -10.05033 -10.04168 -10.02614 -10.02524 -10.01725 -10.00141 -9.99794 -9.99169 -9.97691 -9.96055 -9.94957 -9.94253 -9.92802 -1.12991 -1.08564 -1.03976 -0.94857 -0.92351 -0.86066 -0.83496 -0.82880 -0.82263 -0.81167 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0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 288.2154999999998 AuxInfo=1/0/N:20,22,23,10,11,12,19,16,13,9,8,7,18,14,15,6,17,5,21,4,3,2,1/E:(2,3)(4,5,6)/CRV:13.3,14.3,15.3,16.3,17.3,18.3,19.3,21.4,22.1/rA:56OO1N4NC3C3CCCCCCCC3C3CC3C3CCC3CCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s5;s6;s7;s8;s3;s3;s3;s9;s5;s6;s13;s1s15;s14s17;s16;s19;s1s2s4;s4;s4;s7;s7;s8;s8;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s14;s15;s16;s16;s18;s19;s19;s20;s20;s20;s22;s22;s22;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2124585 0.1224241 0.0805470 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= 280 281 281 281 281 MxSgAt= 56 MxSgA2= 56. 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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= 103867 LenC2= 16670 LenP2D= 49678. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 296 RedAO= T EigKep= 4.30D-04 NBF= 296 NBsUse= 296 1.00D-06 EigRej= -1.00D+00 NBFU= 296 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= 279 279 279 280 280 MxSgAt= 56 MxSgA2= 56. 1 Closed 1 0 1 -1001.59889283576 -1001.56981552340 0.029077312359 -1001.97919404191 -0.409378518506 -1001.69270657362 0.286487468289 -1002.10853665708 -0.415830083457 -1002.16186427366 -0.053327616583 -1002.16388206782 -0.002017794156 -1002.16447390483 -0.000591837017 -1002.16450977541 -0.000035870576 -1002.16451721167 -0.000007436262 -1002.16456094431 -0.000043732639 -1002.16456642472 -0.000005480412 -1002.16456428425 0.000002140473 -1002.16456683645 -0.000002552206 -1002.16456693920 -0.000000102745 -1002.16456694037 -0.000000001172 -1002.16456694056 -0.000000000191 -1002.16456694055 0.000000000016 -1002.16456694 18 9.982844093810e+02 -6.239494955247e+03 2.274912575723e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 285062 IEndB= 285062 NGot= 402653184 MDV= 402472675 LenX= 402472675 LenY= 402384618 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. -6.40626607e-01 4.50134833e+00 -2.36914719e-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 55 56 8 8 7 7 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 1 1 1 1 1 1 -0.020936459 -0.023567775 -0.022221526 0.017900648 0.011051184 0.031739121 0.033680543 0.041363774 0.008844888 0.018682765 0.036444899 -0.007366976 -0.021247698 -0.013744568 0.002954527 0.023919039 0.001210166 -0.001380083 0.005568117 -0.020124844 -0.005378215 0.001129464 -0.006227826 -0.003372522 -0.008517566 -0.003078224 0.001859191 -0.006224222 -0.003542904 0.012645943 -0.017143861 0.018870889 -0.003715249 0.010816427 0.001881358 -0.008988026 0.003816186 0.007978001 -0.004500113 -0.015678433 -0.001777534 0.000898225 -0.004268997 -0.003515967 -0.004776772 -0.005670541 -0.007200877 0.004204564 0.012550424 0.020278898 0.004285145 -0.008351960 0.002608107 0.001017852 0.003305686 0.003652706 -0.001581988 0.004226415 -0.004608300 0.001199547 -0.028032483 -0.044830308 -0.005308817 0.001069844 0.000665647 0.002418038 0.000482697 0.000857395 0.000142773 0.003847346 -0.000081242 -0.007434922 0.001283061 0.012747999 0.003369484 -0.002579246 -0.001402365 0.006488134 -0.003147156 -0.006084053 -0.001582115 0.002707510 0.001267987 -0.007613031 0.004795235 0.006993713 0.003608064 0.001584836 -0.002951159 -0.001623444 -0.001883455 0.002517610 0.002154199 0.001963430 -0.000930849 -0.001617913 0.000235070 0.004575716 0.001593318 -0.000391826 -0.008082971 0.001506713 -0.001456866 -0.001264853 -0.003425023 0.003386131 0.001420868 0.000369076 -0.004258403 -0.000811567 0.000318115 -0.003024692 -0.001920569 -0.000469535 -0.003331861 -0.006163573 -0.002985456 -0.001666221 -0.001651065 0.007326513 0.000874613 0.005383022 0.001893357 0.003725253 -0.003707115 -0.000148277 0.001985478 0.001399437 -0.007439325 0.004113044 0.006070289 0.003313242 -0.004585581 -0.001626802 0.000850320 -0.003377271 -0.001410504 0.007181611 -0.004567601 -0.005703608 -0.002988767 0.005502251 -0.005069503 0.001469042 0.002901476 0.000934286 -0.006614225 0.004061336 0.005190847 0.003128796 -0.007521662 -0.003591453 0.003042980 0.002782282 0.003490647 0.002188796 0.001387735 -0.008852174 -0.000237667 0.000082335 -0.007326672 -0.005700028 0.002078998 0.004256387 -0.000921248 -0.008581612 -0.002260608 -0.002620313 0.044830308 0.009834243 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1002.19956304818 -1002.19956041068 0.000002637505 -1002.19974757056 -0.000187159882 -1002.19975124283 -0.000003672269 -1002.19974810854 0.000003134286 -1002.19975206065 -0.000003952106 -1002.19975219824 -0.000000137591 -1002.19975219946 -0.000000001221 -1002.19975219960 -0.000000000137 -1002.19975219965 -0.000000000049 -1002.19975220 10 9.970080003898e+02 -6.184522047482e+03 2.248363973062e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 285062 IEndB= 285062 NGot= 402653184 MDV= 402472675 LenX= 402472675 LenY= 402384618 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 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 -18.912318 -18.839664 -14.279425 -14.135032 -10.141256 -10.093041 -10.089472 -10.088775 -10.087579 -10.086430 -10.054641 -10.043516 -10.028358 -10.021831 -10.020211 -10.013169 -10.008405 -9.996243 -9.978202 -9.962820 -9.951972 -9.946231 -9.931613 -1.110310 -1.072802 -1.035032 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0.985628 0.996539 1.004593 1.011311 1.017162 1.026765 1.029729 1.033249 1.045354 1.049642 1.055730 1.057750 1.072930 1.078504 1.090054 1.096195 1.104981 1.122350 1.135189 1.145122 1.154923 1.170821 1.201124 1.223081 1.239471 1.261981 1.300962 1.311213 1.337637 1.363768 1.442555 1.473577 1.589638 1.648891 22.208094 22.276061 22.381757 22.414229 22.430226 22.431968 22.442220 22.448480 22.465878 22.494477 22.497101 22.536524 22.561535 22.576069 22.586364 22.603105 22.607234 22.614995 22.676699 31.351119 31.392253 41.428550 41.451836 29.115217 29.117281 22.050010 22.046981 15.959695 15.955576 15.956291 15.955786 15.955595 15.955419 15.955250 15.953681 15.953395 15.956250 15.952146 15.957526 15.957207 15.957588 15.957995 15.958040 15.958292 15.958864 15.957622 2.451052 1.792741 2.707373 2.051318 1.548956 1.418101 1.429547 1.465804 1.646396 1.464070 1.424345 1.593037 1.494938 1.507560 1.623567 1.448197 1.568527 1.485756 1.357270 1.637483 1.262579 1.244345 1.321781 1.331525 1.227793 1.471932 1.344652 1.098697 1.101741 1.190939 1.298562 1.152236 1.564472 1.258817 1.227449 1.148419 1.172273 1.272070 1.487965 1.486465 1.260213 1.438224 1.252869 1.195676 1.397347 1.189059 1.086785 1.317177 1.254610 1.265470 1.471215 1.339617 1.329424 1.265171 1.798550 1.054806 1.171777 1.055383 1.255805 1.184186 1.031496 1.452892 1.795399 2.442371 1.916018 1.570116 1.543292 1.784568 2.336239 1.737316 1.519924 1.582312 1.809115 2.434227 1.375650 1.360388 1.274818 1.615615 0.963380 1.505529 1.186826 1.388292 1.247356 1.234979 1.268888 1.327333 1.368860 1.385858 1.081148 1.480535 1.211157 1.415936 1.499940 1.258718 1.171064 1.409617 1.574697 1.206859 1.449458 1.225422 1.074232 1.179834 1.147454 0.948189 1.324045 1.215452 1.184140 1.314459 1.243346 1.252296 1.474860 1.264337 1.513266 1.118134 1.255484 1.457220 1.527787 1.511190 1.503469 1.519022 1.524870 1.474289 1.354802 1.594419 1.610613 1.633090 1.588487 1.427121 1.490836 1.495878 1.618424 1.412373 1.632543 1.585110 1.202787 1.509160 1.078938 1.825229 1.342482 1.178004 1.988943 1.326395 1.724036 1.532024 1.514223 1.865630 1.682229 2.065168 1.837470 1.677276 1.872386 1.732094 2.079878 1.911472 1.484431 1.575824 2.200591 1.759551 2.339875 1.936712 2.117543 2.165853 1.933134 2.020687 1.914402 2.005620 2.712385 2.002915 2.440852 2.102856 2.054873 2.446700 2.181398 2.303477 2.246757 2.392508 2.730171 2.190238 2.313576 2.189179 2.124196 2.420506 2.123314 2.359300 2.207391 2.097424 2.507739 2.074875 2.411576 2.515119 2.791354 2.684129 2.782958 2.593209 3.057358 2.950935 3.035816 2.984648 2.971559 2.902838 2.925243 2.914678 2.877933 2.919198 2.829780 3.009560 2.880291 2.634721 2.927856 2.849533 2.763513 3.004946 2.659670 2.710286 2.775599 2.743293 2.767025 2.775828 2.589039 2.678787 2.677519 2.653738 2.565601 2.574943 2.638480 2.836012 2.652507 2.705050 2.712041 2.568930 2.754942 2.740110 2.598685 2.668351 2.567373 2.761167 2.739021 2.771333 2.670172 3.061060 2.798746 3.129754 3.628577 2.962435 2.895532 3.136218 2.961029 4.326286 5.044108 5.410607 57.405117 57.394365 57.386749 57.406747 57.401309 57.407166 57.396350 57.401478 57.407804 57.397450 57.414058 57.408227 57.397066 57.398980 57.383309 57.398583 57.381207 57.371051 57.387321 80.066303 80.072449 105.847173 105.842721 9.970080003898D+02 PT17834.100S 2017-05-14T01:18:01.000+02:00 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 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 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 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S|49 H 1S|2S|50 H 1S|2S|51 H 1S|2S|52 H 1S|2S|53 H 1S|2S|54 H 1S|2S|55 H 1S|2S|56 H 1S|2S 1.13218 0.85948 0.93492 0.88891 1.25280 1.06314 1.17293 0.41489 0.23329 0.36351 1.13246 0.85922 0.97075 0.84482 1.10167 1.23168 1.07237 0.36855 0.41668 0.25713 1.15943 0.83075 0.82154 0.86295 0.99676 1.00696 0.99118 0.16654 0.17244 0.18879 1.15912 0.83124 0.81644 0.67363 1.11527 0.99458 0.98270 0.32018 0.16183 0.08992 1.17423 0.81382 0.75142 0.35557 0.90703 0.82137 0.89841 -0.10497 -0.05012 0.19636 1.17432 0.81380 0.75522 0.36654 0.92175 0.90789 0.78752 -0.12808 -0.22485 0.12812 1.17416 0.81407 0.71887 0.68086 0.86655 0.92092 0.93051 0.07047 0.18641 0.21770 1.17425 0.81413 0.72290 0.63020 0.88316 0.87558 0.91790 0.07636 0.11094 0.21057 1.17426 0.81417 0.72376 0.61556 0.85921 0.89631 0.91912 0.06231 0.13752 0.18557 1.17430 0.81415 0.73886 0.74147 0.82893 0.99907 0.84112 0.12592 0.23563 0.14102 1.17430 0.81415 0.73955 0.72896 0.93950 0.94559 0.78606 0.21429 0.15965 0.11423 1.17433 0.81415 0.74104 0.74363 0.89450 0.81201 0.95406 0.17809 0.13969 0.21260 1.17426 0.81419 0.72519 0.60843 0.88348 0.87610 0.91634 0.07500 0.11566 0.19779 1.17430 0.81395 0.75143 0.53531 0.91456 0.94221 0.79508 0.00499 0.10232 0.24006 1.17429 0.81388 0.75079 0.58057 0.92064 0.93517 0.79819 0.13988 0.18643 0.22285 1.17427 0.81421 0.72606 0.59982 0.86478 0.89254 0.91670 0.06468 0.12259 0.18996 1.17436 0.81387 0.77657 0.29419 0.91417 0.83213 0.81883 -0.11913 -0.05473 0.14220 1.17433 0.81395 0.75204 0.57742 0.95728 0.90120 0.78213 0.18032 0.09094 0.19687 1.17425 0.81426 0.72572 0.59164 0.87605 0.88243 0.91855 0.05824 0.13646 0.19346 1.17421 0.81433 0.72627 0.67180 0.87398 0.92715 0.92413 0.12989 0.23078 0.22314 1.17447 0.81441 0.79527 0.13122 0.83377 0.83046 0.82180 0.11878 0.09271 0.10657 1.17421 0.81435 0.73553 0.69475 0.96517 0.86064 0.88459 0.20155 0.12956 0.14648 1.17421 0.81439 0.73586 0.69461 0.92772 0.97142 0.81247 0.18110 0.20440 0.10252 0.51382 0.23014 0.53190 0.25370 0.51669 0.26220 0.52047 0.25978 0.51818 0.27518 0.52010 0.29018 0.50848 0.18396 0.51253 0.20208 0.51185 0.20878 0.51172 0.22913 0.51293 0.18466 0.50993 0.20007 0.51158 0.21091 0.51042 0.20482 0.50886 0.20070 0.51824 0.27648 0.51859 0.27591 0.52039 0.21195 0.51298 0.21406 0.51870 0.28164 0.51899 0.28599 0.51238 0.21365 0.51924 0.27743 0.51911 0.27566 0.51520 0.25717 0.51532 0.27164 0.51542 0.27316 0.51468 0.24692 0.50743 0.21428 0.51482 0.24773 0.51501 0.24749 0.51118 0.22010 0.51492 0.24660 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 55 56 O O N N 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 H H H H H H -0.316054 -0.255332 -0.197346 -0.144920 0.236873 0.497769 -0.580525 -0.415994 -0.387794 -0.640481 -0.616274 -0.664103 -0.386427 -0.274213 -0.522688 -0.365602 0.407547 -0.426496 -0.371056 -0.695686 0.280547 -0.606832 -0.618688 0.256038 0.214401 0.221105 0.219744 0.206637 0.189712 0.307562 0.285394 0.279370 0.259149 0.302412 0.289997 0.277505 0.284764 0.290443 0.205279 0.205492 0.267664 0.272968 0.199658 0.195017 0.273976 0.203334 0.205223 0.227625 0.213046 0.211417 0.238403 0.278291 0.237455 0.237497 0.268716 0.238480 1.00000 -10.09304 -10.08947 -10.08877 -10.08758 -10.08643 -10.05464 -10.04352 -10.02836 -10.02183 -10.02021 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0.09706 0.10507 0.10747 0.11457 0.11666 0.12305 0.12414 0.12735 0.12889 0.12983 0.13504 0.13980 0.14082 0.14738 0.15326 0.15733 0.16070 0.16467 0.16771 0.17316 0.17627 0.17798 0.18274 0.18664 0.19543 0.19680 0.19867 0.20557 0.21309 0.22141 0.22358 0.22579 0.22681 0.23348 0.23619 0.23894 0.24262 0.25423 0.25799 0.26055 0.26552 0.26899 0.27352 0.27824 0.28322 0.28832 0.29363 0.29740 0.30199 0.31431 0.32107 0.32618 0.33412 0.34778 0.35441 0.36528 0.36785 0.37800 0.38318 0.39399 0.40426 0.40865 0.42053 0.42321 0.43357 0.43390 0.43805 0.44831 0.47729 0.48477 0.49381 0.51199 0.52137 0.53476 0.53915 0.56690 0.57508 0.58240 0.59657 0.61470 0.63910 0.65407 0.66610 0.67068 0.70540 0.71563 0.74044 0.75950 0.76347 0.77336 0.79107 0.79835 0.80570 0.82111 0.82766 0.84683 0.85361 0.85950 0.87268 0.88179 0.88816 0.89978 0.91182 0.92088 0.93435 0.93648 0.93823 0.94398 0.94656 0.96054 0.97352 0.98563 0.99654 1.00459 1.01131 1.01716 1.02677 1.02973 1.03325 1.04535 1.04964 1.05573 1.05775 1.07293 1.07850 1.09005 1.09620 1.10498 1.12235 1.13519 1.14512 1.15492 1.17082 1.20112 1.22308 1.23947 1.26198 1.30096 1.31121 1.33764 1.36377 1.44256 1.47358 1.58964 1.64889 22.20809 22.27606 22.38176 22.41423 22.43023 22.43197 22.44222 22.44848 22.46588 22.49448 22.49710 22.53652 22.56154 22.57607 22.58636 22.60311 22.60723 22.61499 22.67670 31.35112 31.39225 41.42855 41.45184 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 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0.50880 0.23739 0.50858 0.23783 0.51054 0.21100 0.50689 0.21665 0.50867 0.22917 0.50859 0.21712 0.50788 0.21268 0.51274 0.28345 0.51339 0.29615 0.51759 0.22156 0.50313 0.17865 0.51308 0.29263 0.51342 0.29854 0.50891 0.21378 0.51399 0.29077 0.51378 0.28646 0.51065 0.26445 0.51055 0.27712 0.51069 0.27970 0.50904 0.24850 0.50497 0.21678 0.50926 0.24925 0.50933 0.25009 0.50833 0.22061 0.50918 0.24836 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 55 56 O O N N 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 H H H H H H -0.334417 -0.280705 -0.237758 -0.135162 0.252270 0.482919 -0.623471 -0.390616 -0.362667 -0.585216 -0.569891 -0.605086 -0.375483 -0.291609 -0.493711 -0.353737 0.386732 -0.464936 -0.356173 -0.689908 0.310660 -0.602048 -0.611292 0.263380 0.181393 0.198608 0.253538 0.205540 0.186974 0.297512 0.275063 0.253816 0.253585 0.278452 0.276459 0.262154 0.274297 0.279444 0.203810 0.190460 0.260844 0.318216 0.194294 0.188044 0.277307 0.195231 0.199760 0.224905 0.212336 0.209601 0.242458 0.278247 0.241488 0.240585 0.271053 0.242452 1.00000 -1.44559959e+00 4.47854789e+00 1.28886510e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -3.6743 11.3833 0.0328 11.9617 -92.7675 -55.3086 -134.7533 18.1221 0.5593 6.4292 1.5090 38.9679 -40.4769 18.1221 0.5593 6.4292 -224.8122 232.4643 3.9962 -122.3701 -93.0982 7.6056 -28.4725 24.5197 7.7960 -17.4818 -9937.8976 -4300.5596 -516.3757 477.0384 -204.2248 428.4481 22.2579 -287.7796 -68.0779 -2251.4182 -1910.0779 -1007.8072 32.3080 -70.6216 35.6981 0 -1002.1997522 8.864E-9 1.477E-5 1.1218996,28.9716604,-30.09356,13.4733422,0.4158425,4.7799491 C01 [X(C19H33N2O2)] -1.7551642 4.6014567 0.0403444 @ 0.000014825 -0.000081716 -0.000027259 0.000012732 -0.000018414 0.000001003 0.000019868 0.000037514 -0.000000432 -0.000020415 -0.000030325 -0.000005263 -0.000012121 -0.000052023 0.000001183 -0.000013040 0.000009837 0.000007727 0.000022000 -0.000007405 0.000015223 -0.000023240 0.000031046 0.000005558 0.000013188 -0.000006804 -0.000003832 -0.000011392 0.000006547 -0.000009693 -0.000000030 -0.000009698 -0.000005429 0.000003632 0.000004168 0.000004701 -0.000008945 0.000000941 0.000005094 -0.000004678 0.000007354 -0.000010719 0.000003390 0.000001066 -0.000016693 0.000009210 -0.000000904 -0.000003221 0.000014488 -0.000003323 0.000015881 -0.000007731 -0.000006144 -0.000002388 -0.000006072 -0.000001695 0.000005839 0.000001934 -0.000000620 0.000001604 -0.000029685 0.000120712 0.000016248 -0.000003857 0.000023403 0.000005637 0.000016877 0.000000103 0.000003795 0.000000746 0.000000998 0.000000901 -0.000008240 -0.000000613 -0.000008000 0.000001915 -0.000001760 -0.000007360 -0.000003112 -0.000005352 0.000000427 0.000000180 0.000001707 0.000001899 -0.000003209 -0.000002918 0.000004751 0.000002095 -0.000007479 -0.000008153 -0.000000392 0.000000477 0.000001087 -0.000002270 0.000001888 0.000000413 -0.000000257 0.000000075 -0.000004668 0.000001604 -0.000001420 0.000000471 0.000004813 -0.000000197 -0.000001251 0.000001844 -0.000001918 -0.000008814 0.000009505 0.000003097 -0.000004841 0.000005147 -0.000004183 0.000000172 0.000001133 0.000001857 -0.000000185 0.000000354 -0.000000809 -0.000001644 0.000000270 -0.000011399 0.000001388 0.000002370 0.000003740 0.000005603 -0.000000986 -0.000000145 0.000004761 -0.000002491 -0.000003622 0.000003754 0.000002371 0.000001696 -0.000001854 0.000000271 0.000000057 -0.000000149 0.000001110 0.000002290 0.000002954 -0.000003403 0.000000210 0.000003631 -0.000001367 0.000000156 0.000005838 -0.000002037 -0.000002686 0.000004476 -0.000002796 0.000000758 -0.000002116 -0.000003555 -0.000003704 0.000001269 0.000005279 -0.000004199 -0.000000802 0.000001126 0.000001576 0.000002409 0.000000894 0.000005537 -0.000001228 0.000000150 0.000002667 0.000000298 288.2154999999998 AuxInfo=1/0/N:20,22,23,10,11,12,19,16,13,9,8,7,18,14,15,6,17,5,21,4,3,2,1/E:(2,3)(4,5,6)/CRV:13.3,14.3,15.3,16.3,17.3,18.3,19.3,21.4,22.1/rA:56OO1N4NC3C3CCCCCCCC3C3CC3C3CCC3CCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s5;s6;s7;s8;s3;s3;s3;s9;s5;s6;s13;s1s15;s14s17;s16;s19;s1s2s4;s4;s4;s7;s7;s8;s8;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s14;s15;s16;s16;s18;s19;s19;s20;s20;s20;s22;s22;s22;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2023 CBGUSER 000046593 EM64L-G09RevD.01 14-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 162 C1[X(C19H33N2O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 288.2154999999998 1 1 AuxInfo=1/0/N:20,22,23,10,11,12,19,16,13,9,8,7,18,14,15,6,17,5,21,4,3,2,1/E:(2,3)(4,5,6)/CRV:13.3,14.3,15.3,16.3,17.3,18.3,19.3,21.4,22.1/rA:56OO1N4NC3C3CCCCCCCC3C3CC3C3CCC3CCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s5;s6;s7;s8;s3;s3;s3;s9;s5;s6;s13;s1s15;s14s17;s16;s19;s1s2s4;s4;s4;s7;s7;s8;s8;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s14;s15;s16;s16;s18;s19;s19;s20;s20;s20;s22;s22;s22;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-29336.inp" -scrdir="/scratch/" chk=000046593-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 000046593 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 16 16 14 14 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 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 2 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 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 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| 0.000168 0.000044 0.085966 0.023107 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.288370e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1936.9502971354 296 684 296 88 88 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 56 56 56 1.00e+00 60 F C19H33N2O2(1+) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 288.2154999999998 AuxInfo=1/0/N:20,22,23,10,11,12,19,16,13,9,8,7,18,14,15,6,17,5,21,4,3,2,1/E:(2,3)(4,5,6)/CRV:13.3,14.3,15.3,16.3,17.3,18.3,19.3,21.4,22.1/rA:56OO1N4NC3C3CCCCCCCC3C3CC3C3CCC3CCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s5;s6;s7;s8;s3;s3;s3;s9;s5;s6;s13;s1s15;s14s17;s16;s19;s1s2s4;s4;s4;s7;s7;s8;s8;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s14;s15;s16;s16;s18;s19;s19;s20;s20;s20;s22;s22;s22;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2124585 0.1224240 0.0805470 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= 103867 LenC2= 16670 LenP2D= 49678. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 296 RedAO= T EigKep= 4.30D-04 NBF= 296 NBsUse= 296 1.00D-06 EigRej= -1.00D+00 NBFU= 296 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= 279 280 280 280 280 MxSgAt= 56 MxSgA2= 56. 1 Closed 1 0 1 -1001.66073534942 -1001.57624907133 0.084486278085 -1001.97887075673 -0.402621685396 -1001.71783215052 0.261038606207 -1002.15320308175 -0.435370931229 -1002.19564735122 -0.042444269469 -1002.19894324000 -0.003295888781 -1002.19969578096 -0.000752540956 -1002.19974542590 -0.000049644945 -1002.19975651544 -0.000011089538 -1002.19975901119 -0.000002495745 -1002.19976328489 -0.000004273707 -1002.19976121065 0.000002074243 -1002.19976391794 -0.000002707290 -1002.19976403083 -0.000000112890 -1002.19976403282 -0.000000001985 -1002.19976403308 -0.000000000265 -1002.19976403311 -0.000000000025 -1002.19976403311 -0.000000000009 -1002.19976403 19 9.970079408654e+02 -6.184521912883e+03 2.248363910850e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 285562 IEndB= 285562 NGot= 939524096 MDV= 939343087 LenX= 939343087 LenY= 939255030 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= 56. Will process 57 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=111111 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= 939523236 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= 171 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= 171 NMatS0= 171 NMatT0= 0 NMatD0= 171 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 171 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 168 vectors produced by pass 0 Test12= 1.83D-14 1.00D-09 XBig12= 3.72D+02 8.77D+00. AX will form 168 AO Fock derivatives at one time. 168 vectors produced by pass 1 Test12= 1.83D-14 1.00D-09 XBig12= 2.00D+02 4.01D+00. 168 vectors produced by pass 2 Test12= 1.83D-14 1.00D-09 XBig12= 3.32D-01 5.67D-02. 167 vectors produced by pass 3 Test12= 1.83D-14 1.00D-09 XBig12= 1.20D-04 1.08D-03. 73 vectors produced by pass 4 Test12= 1.83D-14 1.00D-09 XBig12= 9.97D-09 7.40D-06. 5 vectors produced by pass 5 Test12= 1.83D-14 1.00D-09 XBig12= 7.49D-13 8.12D-08. 2 vectors produced by pass 6 Test12= 1.83D-14 1.00D-09 XBig12= 8.04D-16 1.78D-09. InvSVY: IOpt=1 It= 1 EMax= 6.04D-14 Solved reduced A of dimension 751 with 171 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 235.72 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 277.500 -21.333 272.587 -11.683 -6.617 157.059 441.025 -37.425 429.572 -35.466 -22.302 268.877 (Enter /mnt/data/applications/G09/g09/l716.exe) PT7538S 2017-05-14T01:49:47.000+02:00 -18.91232 -18.83966 -14.27943 -14.13503 -10.14126 -10.09305 -10.08948 -10.08878 -10.08758 -10.08644 -10.05464 -10.04352 -10.02836 -10.02183 -10.02021 -10.01317 -10.00840 -9.99624 -9.97820 -9.96282 -9.95197 -9.94623 -9.93161 -1.11031 -1.07281 -1.03503 -0.95879 -0.91090 -0.84753 -0.82408 -0.82024 -0.81929 -0.80302 -0.77652 -0.75947 -0.74462 -0.74109 -0.72605 -0.69677 -0.68314 -0.66587 -0.63645 -0.63025 -0.61560 -0.60895 -0.60579 -0.59836 -0.57439 -0.57170 -0.55221 -0.54288 -0.53763 -0.52990 -0.52466 -0.52160 -0.51384 -0.50895 -0.50478 -0.50300 -0.49851 -0.49342 -0.48921 -0.48355 -0.47684 -0.46996 -0.46687 -0.44777 -0.44544 -0.44412 -0.44173 -0.44042 -0.43478 -0.42960 -0.41695 -0.40908 -0.40688 -0.40148 -0.39339 -0.38218 -0.37244 -0.35619 -0.35036 -0.34418 -0.33529 -0.33337 -0.32801 -0.32194 -0.30020 -0.16714 -0.16418 -0.12407 -0.09925 -0.08333 -0.07198 -0.07032 -0.06746 -0.04781 -0.03826 -0.02335 -0.01940 -0.01387 -0.01080 -0.00344 -0.00171 0.00339 0.01067 0.01449 0.01986 0.02136 0.02299 0.02842 0.03530 0.04210 0.04302 0.04537 0.05229 0.05506 0.06609 0.06700 0.07219 0.07423 0.08014 0.08062 0.08326 0.08624 0.08825 0.09132 0.09449 0.09707 0.10507 0.10747 0.11457 0.11666 0.12304 0.12414 0.12735 0.12888 0.12983 0.13504 0.13979 0.14082 0.14737 0.15326 0.15733 0.16070 0.16467 0.16772 0.17316 0.17627 0.17797 0.18274 0.18663 0.19543 0.19680 0.19868 0.20556 0.21308 0.22140 0.22358 0.22579 0.22680 0.23347 0.23619 0.23894 0.24262 0.25423 0.25798 0.26054 0.26551 0.26898 0.27352 0.27824 0.28322 0.28832 0.29364 0.29740 0.30198 0.31430 0.32108 0.32618 0.33411 0.34778 0.35439 0.36528 0.36785 0.37800 0.38317 0.39397 0.40425 0.40864 0.42053 0.42320 0.43358 0.43389 0.43806 0.44832 0.47729 0.48477 0.49381 0.51199 0.52134 0.53477 0.53916 0.56690 0.57510 0.58242 0.59657 0.61471 0.63909 0.65407 0.66609 0.67070 0.70539 0.71563 0.74043 0.75950 0.76348 0.77337 0.79106 0.79835 0.80569 0.82111 0.82765 0.84683 0.85361 0.85950 0.87267 0.88179 0.88816 0.89977 0.91182 0.92087 0.93435 0.93649 0.93823 0.94399 0.94656 0.96054 0.97352 0.98562 0.99654 1.00459 1.01130 1.01716 1.02677 1.02973 1.03325 1.04535 1.04964 1.05572 1.05775 1.07293 1.07850 1.09005 1.09618 1.10498 1.12235 1.13520 1.14512 1.15492 1.17082 1.20113 1.22307 1.23947 1.26196 1.30092 1.31120 1.33764 1.36376 1.44255 1.47356 1.58963 1.64888 22.20809 22.27606 22.38175 22.41423 22.43022 22.43196 22.44222 22.44848 22.46588 22.49448 22.49710 22.53652 22.56153 22.57607 22.58636 22.60310 22.60723 22.61499 22.67670 31.35111 31.39225 41.42855 41.45184 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 55 56 O O N N 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 H H H H H H -0.334431 -0.280666 -0.237812 -0.135107 0.252214 0.483015 -0.623476 -0.390625 -0.362652 -0.585189 -0.569905 -0.605180 -0.375445 -0.291591 -0.493616 -0.353740 0.386637 -0.464958 -0.356097 -0.689895 0.310619 -0.602078 -0.611264 0.263363 0.181378 0.198605 0.253531 0.205534 0.186966 0.297515 0.275069 0.253806 0.253605 0.278447 0.276463 0.262185 0.274329 0.279460 0.203797 0.190444 0.260829 0.318243 0.194283 0.188035 0.277321 0.195205 0.199737 0.224897 0.212327 0.209592 0.242457 0.278257 0.241496 0.240584 0.271040 0.242440 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 O O N N C C C C C C C C C C C C C C C C C C C -0.334431 -0.280666 -0.237812 -0.135107 0.252214 0.483015 -0.178735 0.061511 0.029849 0.241202 0.238610 0.210794 0.018795 -0.030762 -0.175372 0.028578 0.386637 -0.187638 0.038845 -0.043080 0.310619 0.160131 0.142801 1.00000 1.70733212e+00 4.61977341e+00 4.89872008e-05 2.77499982e+02 -2.13326455e+01 2.72587126e+02 -1.16834872e+01 -6.61679796e+00 1.57059107e+02 -7.4905 -0.0009 -0.0007 0.0004 4.0939 7.7099 12.0721 17.2095 22.7450 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 11.8911 16.7576 22.3448 34.0790 38.8686 58.1905 78.7862 82.7207 86.3641 93.7871 108.9531 109.6730 116.8345 128.0360 129.5833 149.3697 169.0783 179.4982 201.0877 216.5412 222.0030 226.7923 246.4497 257.1481 269.3539 277.3728 323.6981 332.5533 357.4931 360.3262 385.1742 389.0194 397.5109 407.0734 438.2883 445.4551 455.8344 496.5450 521.4923 554.8816 571.0447 613.2913 619.4243 667.0033 669.9397 712.1836 721.6541 732.6926 737.9911 763.7680 783.2252 809.5196 813.2575 825.3793 890.4466 903.5679 908.6599 918.8821 923.1493 928.6055 950.3548 979.8821 985.8111 997.6776 1025.3862 1033.4568 1039.6104 1045.8306 1056.1551 1071.0433 1079.5932 1090.2488 1095.8983 1097.8183 1104.6475 1107.1105 1116.9185 1148.2533 1149.0890 1187.0447 1189.9618 1209.5539 1215.5508 1221.3075 1222.6729 1231.2721 1241.8177 1248.5346 1268.2873 1271.2863 1281.0872 1291.9193 1294.0458 1307.1228 1314.0820 1336.7893 1352.4499 1355.7978 1367.2444 1386.3635 1393.3109 1398.8995 1416.6729 1418.8563 1426.0138 1440.0179 1449.1467 1451.6470 1461.5539 1462.8840 1464.0722 1467.4482 1470.8427 1471.4369 1472.5908 1475.0512 1477.8066 1478.7926 1483.7472 1485.5483 1487.1634 1488.3014 1490.4186 1497.4850 1503.8439 1513.8840 1583.6926 1606.0420 1696.8541 2949.7267 2953.7311 2960.5193 2969.2718 2970.9056 2976.1189 2985.6013 2989.8138 2989.9586 2998.8833 3002.0461 3016.7334 3031.5259 3032.1188 3033.3142 3037.4085 3040.7197 3060.5415 3061.3916 3069.4614 3071.2191 3078.3435 3136.5316 3140.4009 3141.5497 3148.2802 3160.7097 3161.8147 3175.6927 3182.0172 3188.6044 3196.4106 3198.1203 3.8685 2.9602 2.0818 3.6685 3.1846 3.3083 1.8637 2.4377 1.7389 2.3159 1.2440 1.8397 3.1486 3.5572 2.6623 1.4411 2.3279 1.9902 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