Gaussian 09 GINC-KIMIK2103 CBGUSER 000159348 EM64L-G09RevD.01 1-Sep-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 370.2596999999997 0 1 AuxInfo=1/0/N:29,27,28,17,13,25,26,15,11,19,12,22,18,23,14,21,10,20,16,24,5,7,8,9,6,4,3,2,1/E:(2,3)(6,7)(23,24)/CRV:1.3,2.3,3.3,6.3,7.3,13.2,14.3,18.3,19.3,20.3,21.1,25.2,28.1,29.1/rA:58O1O1NNN1N2NNNCCCCCCC3CC2CC3CCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;s3;s10;s3;s11s12;s3;s14;s1s4s10;s15;s5s14;s6s17;s2s4;s7s20;s21;s22;s6s8s9;s23;s23;s25;s26;s27s28;s10;s11;s11;s12;s12;s13;s13;s14;s15;s15;s17;s17;s4;s19;s19;s21;s22;s22;s7;s7;s25;s26;s27;s28;s29;s8;s8;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-24599.inp" -scrdir="/scratch/" chk=000159348.chk nprocshared=8 mem=21GB #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 000159348 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 16 16 14 14 14 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 2 2 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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 R57 R58 R59 1 2 3 3 3 4 4 4 5 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 14 14 14 15 15 15 17 17 17 19 19 20 21 21 22 22 22 23 23 25 25 26 26 27 27 28 28 29 16 20 10 12 14 16 20 42 18 19 24 21 48 49 24 55 56 24 57 58 11 16 30 13 31 32 13 33 34 35 36 15 18 37 17 38 39 19 40 41 43 44 21 22 45 23 46 47 25 26 27 50 28 51 29 52 29 53 54 1.2277 1.2294 1.4668 1.463 1.4569 1.3932 1.3964 1.017 1.1605 1.4637 1.2967 1.4638 1.0193 1.0192 1.3772 1.0137 1.0143 1.3749 1.014 1.0144 1.5287 1.4948 1.0979 1.5217 1.0947 1.0969 1.516 1.0977 1.0944 1.0971 1.094 1.54 1.4722 1.0997 1.5381 1.0924 1.0981 1.526 1.0955 1.0971 1.0966 1.097 1.5277 1.536 1.0961 1.5107 1.0988 1.0993 1.3854 1.3854 1.3949 1.0862 1.3948 1.0861 1.3948 1.0861 1.3949 1.0861 1.086 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 10 12 16 16 20 19 21 21 48 24 24 55 24 24 57 3 3 3 11 11 16 10 10 10 13 13 31 3 3 3 13 13 33 11 11 11 12 12 35 3 3 3 15 15 18 14 14 14 17 17 38 1 1 4 15 15 15 19 19 40 6 6 6 17 17 43 2 2 4 7 7 7 20 20 22 21 21 21 23 23 46 22 22 25 6 6 8 23 23 27 23 23 28 25 25 29 26 26 29 27 27 28 3 3 3 4 4 4 6 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 17 17 17 19 19 19 19 19 19 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 29 29 29 12 14 14 20 42 42 24 48 49 49 55 56 56 57 58 58 11 16 30 16 30 30 13 31 32 31 32 32 13 33 34 33 34 34 12 35 36 35 36 36 15 18 37 18 37 37 17 38 39 38 39 39 4 10 10 19 40 41 40 41 41 17 43 44 43 44 44 4 21 21 20 22 45 22 45 45 23 46 47 46 47 47 25 26 26 8 9 9 27 50 50 28 51 51 29 52 52 29 53 53 28 54 54 106.5356 113.1382 112.1944 124.8279 117.6432 117.5282 116.7554 110.0731 109.8949 106.6773 122.2682 120.9928 116.7387 121.5565 121.0646 117.378 105.6425 107.099 112.4032 111.3834 108.5672 111.6124 104.8165 114.1171 109.6888 110.8419 109.3118 107.9866 101.9238 112.1685 113.0118 109.9132 110.5638 109.0825 103.2532 109.9676 112.2277 110.5186 112.6138 108.2162 111.1634 110.4224 109.3008 111.5781 106.927 107.2881 114.85 110.2057 109.9056 105.4533 108.1206 108.0219 126.0733 122.0572 111.8694 112.2472 110.4807 108.9975 108.254 109.5372 107.1932 109.8781 110.2905 110.5945 108.6127 108.8838 108.5334 125.0172 122.7582 112.2107 107.543 109.6635 107.5996 110.9571 109.9367 111.0193 113.0697 110.8897 110.0847 109.4498 107.756 105.2514 119.3196 119.3195 121.3609 127.8616 120.3206 111.8178 119.3215 121.2323 119.4459 119.3233 121.3463 119.3287 119.9969 120.0099 119.9932 119.9964 120.0063 119.9973 120.001 120.0082 119.9908 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A104 A105 5 5 18 18 14 14 34 34 -1 -2 179.9389 estimate D2E/DX2|estimate D2E/DX2 180.1912 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 12 12 12 14 14 14 10 10 10 14 14 14 10 10 10 12 12 12 20 20 42 42 16 16 42 42 24 24 24 19 19 48 48 48 49 49 49 55 55 56 56 57 57 58 58 3 3 3 16 16 16 30 30 30 3 3 11 11 30 30 10 10 10 31 31 31 32 32 32 3 3 3 33 33 33 34 34 34 3 3 3 18 18 18 37 37 37 14 14 14 38 38 38 39 39 39 15 15 15 40 40 40 41 41 41 2 2 2 4 4 4 7 7 7 20 20 20 45 45 45 21 21 46 46 47 47 22 22 26 26 22 22 25 25 23 23 50 50 23 23 51 51 25 25 52 52 26 26 53 53 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 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 10 10 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 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 17 17 17 17 17 17 17 17 17 20 20 20 20 20 20 21 21 21 21 21 21 21 21 21 22 22 22 22 22 22 23 23 23 23 23 23 23 23 25 25 25 25 26 26 26 26 27 27 27 27 28 28 28 28 10 10 10 10 10 10 12 12 12 12 12 12 14 14 14 14 14 14 16 16 16 16 20 20 20 20 19 19 19 24 24 21 21 21 21 21 21 24 24 24 24 24 24 24 24 11 11 11 11 11 11 11 11 11 16 16 16 16 16 16 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 15 15 15 15 15 15 15 15 15 17 17 17 17 17 17 17 17 17 19 19 19 19 19 19 19 19 19 21 21 21 21 21 21 22 22 22 22 22 22 22 22 22 23 23 23 23 23 23 25 25 25 25 26 26 26 26 27 27 27 27 28 28 28 28 29 29 29 29 29 29 29 29 11 16 30 11 16 30 13 33 34 13 33 34 15 18 37 15 18 37 1 10 1 10 2 21 2 21 17 43 44 8 9 20 22 45 20 22 45 6 9 6 9 6 8 6 8 13 31 32 13 31 32 13 31 32 1 4 1 4 1 4 12 35 36 12 35 36 12 35 36 11 35 36 11 35 36 11 35 36 17 38 39 17 38 39 17 38 39 19 40 41 19 40 41 19 40 41 6 43 44 6 43 44 6 43 44 7 22 45 7 22 45 23 46 47 23 46 47 23 46 47 25 26 25 26 25 26 27 50 27 50 28 51 28 51 29 52 29 52 29 53 29 53 28 54 28 54 27 54 27 54 25.3565 144.1907 -92.8783 149.0937 -92.0721 30.8589 -41.0137 76.4983 -159.6808 -165.3347 -47.8227 75.9983 55.0276 179.4275 -62.7722 175.5991 -60.0009 57.7994 0.0015 179.8964 -179.6751 0.2198 -0.0045 -178.6757 179.6724 1.0012 177.7308 -62.565 57.498 0.0042 -179.9946 -60.7474 60.0035 -179.1362 56.4576 177.2085 -61.9312 0.2415 -179.7596 -179.9555 0.0434 179.797 -0.2021 0.1337 -179.8653 0.5454 121.988 -116.7114 -115.4019 6.0408 127.3414 121.3135 -117.2439 4.0567 -27.1558 152.9443 87.8943 -92.0055 -150.5758 29.5244 -24.8917 93.0587 -146.4255 -148.4615 -30.5111 90.0047 92.6227 -149.4268 -28.9111 40.1415 -77.4229 161.4144 -78.9807 163.4549 42.2922 160.5361 42.9717 -78.191 -178.2431 -59.3389 59.6006 58.013 176.9171 -64.1434 -59.0139 59.8903 178.8298 -177.9654 -57.0321 60.5038 60.5049 -178.5618 -61.0259 -54.8486 66.0847 -176.3794 -58.512 -179.2338 62.7527 179.2809 58.559 -59.4544 62.7095 -58.0124 -176.0258 32.8116 -87.1212 149.6832 -148.4824 91.5847 -31.6109 158.8144 -77.8227 38.2393 -82.5249 40.838 156.9 40.0454 163.4082 -80.5297 -90.0134 89.9953 145.8324 -34.1589 31.8781 -148.1132 -179.9846 0.1792 0.0066 -179.8296 179.9909 0.4651 -0.0002 -179.5261 -0.0043 -179.9566 179.8349 -0.1175 -0.0084 -179.9398 179.5271 -0.4043 -0.0043 -179.983 179.9481 -0.0307 0.0106 179.9894 179.9421 -0.0792 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 324 348 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 58 58 58 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= 27028 NPrTT= 137199 LenC2= 22724 LenP2D= 68008. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 348 RedAO= T EigKep= 9.86D-04 NBF= 348 NBsUse= 348 1.00D-06 EigRej= -1.00D+00 NBFU= 348 Using GEDIIS/GDIIS optimizer. local minimum Step number 29 out of a maximum of 324 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00127 0.00227 0.00293 0.00338 0.00380 0.00458 0.00493 0.00541 0.00726 0.00815 0.00932 0.01073 0.01445 0.01572 0.01631 0.01652 0.01751 0.01919 0.02156 0.02157 0.02158 0.02160 0.02181 0.02216 0.02233 0.02272 0.02284 0.02465 0.02612 0.02895 0.03076 0.03137 0.03252 0.03470 0.03650 0.03882 0.04093 0.04174 0.04671 0.04708 0.04796 0.04897 0.04969 0.05127 0.05346 0.05430 0.05453 0.05508 0.05642 0.05889 0.05978 0.06107 0.06249 0.06401 0.06504 0.06798 0.06942 0.07481 0.07759 0.08020 0.08061 0.08288 0.08660 0.09083 0.09220 0.09418 0.10510 0.10774 0.11053 0.12251 0.12691 0.13299 0.13868 0.15018 0.15309 0.15778 0.15900 0.15973 0.15998 0.15999 0.15999 0.16003 0.16007 0.16055 0.16121 0.17036 0.17801 0.18628 0.18846 0.19221 0.19888 0.21108 0.21864 0.22000 0.22013 0.22412 0.22795 0.23270 0.23735 0.24399 0.24672 0.24777 0.24986 0.25032 0.25233 0.26139 0.26318 0.27580 0.28311 0.28580 0.28788 0.29495 0.29701 0.30466 0.30825 0.31995 0.32796 0.33494 0.33754 0.33818 0.33828 0.33859 0.33915 0.33963 0.34011 0.34021 0.34028 0.34051 0.34171 0.34253 0.34287 0.34327 0.34348 0.34546 0.34700 0.35211 0.35257 0.35267 0.35271 0.35281 0.35343 0.36525 0.36790 0.37200 0.39511 0.42371 0.42995 0.44257 0.44773 0.45107 0.45268 0.45333 0.45412 0.45700 0.46123 0.46498 0.46709 0.47233 0.47951 0.48041 0.48481 0.50317 0.61945 0.68774 0.89468 0.91881 1.24809 2.23231 RFO step: Lambda=-5.16937302D-08. 1 2 0.00099095 0.00000056 0.00000038 0.00000023 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 R57 R58 R59 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 A104 A105 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 2.36019 2.37444 2.78982 2.80817 2.79328 2.68872 2.67063 1.93631 2.25383 2.79424 2.47599 2.77866 1.94368 1.95573 2.64699 1.92067 1.92402 2.68565 1.93495 1.93346 2.96635 2.94061 2.11550 2.92944 2.08399 2.08871 2.90820 2.11388 2.08485 2.08467 2.08475 2.94170 2.80575 2.12711 2.91084 2.08932 2.08997 2.91745 2.09197 2.09335 2.10130 2.11388 2.94445 2.95091 2.09595 2.87418 2.09158 2.08765 2.68373 2.68250 2.67137 2.07464 2.67102 2.07299 2.67372 2.07146 2.67330 2.07118 2.07091 1.92242 2.03221 2.06799 2.25774 2.01455 2.01026 2.08928 1.94222 1.96623 1.95571 2.08091 2.09957 2.05041 2.03749 1.95376 1.99954 1.83038 1.96055 1.94720 1.92045 1.90927 1.89506 1.81338 1.96123 1.90722 1.97133 1.92825 1.88191 1.78319 1.96301 1.92664 1.93177 1.97340 1.88619 1.78940 1.92354 1.96462 1.91281 1.96742 1.90360 1.95147 1.91903 1.94586 1.91803 1.87747 1.84882 1.99304 1.89430 1.88542 1.87599 1.93383 1.87775 2.16851 2.15710 1.95661 1.93808 1.92683 1.92395 1.90704 1.88765 1.87887 1.91948 1.91944 1.96828 1.89449 1.89094 1.86917 2.17241 2.11624 1.99450 1.95105 1.92501 1.87975 1.89911 1.91936 1.88861 1.97482 1.87595 1.85123 1.93264 1.94338 1.88106 2.10267 2.11287 2.06714 2.23018 2.07869 1.97424 2.11068 2.08272 2.08964 2.10881 2.08237 2.09201 2.09565 2.09325 2.09422 2.09803 2.08997 2.09516 2.08607 2.09821 2.09885 3.17443 3.14776 0.18753 2.27303 -1.87754 2.60607 -1.59161 0.54101 -0.56355 1.50812 -2.66693 -2.96540 -0.89374 1.21440 1.01010 -3.13751 -1.09241 -2.91639 -0.78083 1.26427 -0.02870 3.06711 -3.12967 -0.03386 0.01443 -3.13557 3.11548 -0.03452 2.78659 -1.41114 0.67386 0.07575 -3.05208 -0.94074 1.17463 -3.05099 1.27261 -2.89521 -0.83765 0.05166 -3.10301 -2.73970 0.38882 -2.44166 0.71176 -0.08870 3.06472 0.26285 2.39958 -1.79541 -1.84929 0.28744 2.37563 2.35342 -1.79303 0.29516 -0.72567 2.46135 1.30646 -1.78970 -2.88760 0.29943 -0.59482 1.44038 -2.71345 -2.72486 -0.68967 1.43969 1.44884 -2.79914 -0.66979 0.70232 -1.34056 2.81903 -1.39134 2.84896 0.72537 2.77286 0.72998 -1.39362 3.12791 -1.06312 0.96801 0.99176 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0.00029 0.00047 0.00037 -0.00045 -0.00029 -0.00052 -0.00036 -0.00101 -0.00106 -0.00108 -0.00017 0.00015 -0.00017 -0.00028 -0.00021 0.00010 -0.00001 0.00006 -0.00043 -0.00074 -0.00069 -0.00100 0.00060 0.00088 -0.00034 -0.00007 0.00000 0.00005 0.00006 -0.00002 0.00004 0.00004 0.00000 0.00006 0.00006 0.00035 0.00046 0.00038 0.00049 0.00036 0.00047 -0.00010 -0.00012 -0.00012 -0.00015 -0.00017 -0.00017 -0.00011 -0.00013 -0.00013 0.00018 0.00018 0.00019 0.00016 0.00016 0.00017 0.00012 0.00013 0.00014 0.00042 0.00032 0.00030 0.00042 0.00032 0.00030 0.00034 0.00024 0.00021 0.00011 0.00018 0.00011 0.00017 0.00024 0.00018 0.00012 0.00020 0.00013 -0.00023 -0.00016 -0.00008 -0.00029 -0.00022 -0.00014 -0.00028 -0.00020 -0.00012 0.00050 0.00059 0.00047 0.00035 0.00044 0.00032 0.00000 0.00005 0.00006 -0.00017 -0.00012 -0.00011 -0.00003 0.00002 0.00003 -0.00123 -0.00127 -0.00123 -0.00128 -0.00126 -0.00131 -0.00013 -0.00004 -0.00008 0.00001 0.00010 0.00007 0.00006 0.00002 0.00005 0.00010 -0.00003 0.00001 0.00000 0.00002 0.00003 0.00006 0.00000 -0.00001 -0.00004 -0.00005 -0.00003 -0.00001 -0.00005 -0.00004 2.36017 2.37445 2.78995 2.80822 2.79332 2.68874 2.67062 1.93631 2.25384 2.79416 2.47598 2.77858 1.94366 1.95570 2.64692 1.92066 1.92401 2.68570 1.93492 1.93345 2.96631 2.94064 2.11553 2.92941 2.08399 2.08872 2.90818 2.11388 2.08485 2.08468 2.08474 2.94177 2.80580 2.12709 2.91081 2.08935 2.08998 2.91743 2.09195 2.09337 2.10129 2.11390 2.94438 2.95104 2.09595 2.87414 2.09160 2.08762 2.68371 2.68253 2.67137 2.07465 2.67100 2.07299 2.67371 2.07146 2.67330 2.07118 2.07091 1.92230 2.03205 2.06777 2.25773 2.01458 2.01024 2.08935 1.94228 1.96633 1.95581 2.08098 2.09958 2.05041 2.03726 1.95339 1.99935 1.83041 1.96056 1.94719 1.92043 1.90927 1.89505 1.81337 1.96126 1.90724 1.97137 1.92820 1.88189 1.78318 1.96302 1.92660 1.93180 1.97339 1.88621 1.78938 1.92355 1.96464 1.91280 1.96744 1.90359 1.95151 1.91896 1.94576 1.91812 1.87750 1.84884 1.99310 1.89428 1.88533 1.87589 1.93395 1.87778 2.16845 2.15713 1.95664 1.93817 1.92684 1.92387 1.90705 1.88764 1.87885 1.91957 1.91935 1.96839 1.89445 1.89089 1.86915 2.17233 2.11625 1.99457 1.95093 1.92502 1.87974 1.89908 1.91946 1.88867 1.97475 1.87596 1.85126 1.93272 1.94335 1.88105 2.10268 2.11286 2.06714 2.23022 2.07859 1.97430 2.11068 2.08272 2.08964 2.10881 2.08237 2.09200 2.09565 2.09324 2.09423 2.09803 2.08996 2.09516 2.08607 2.09821 2.09885 3.17482 3.14779 0.18762 2.27312 -1.87746 2.60550 -1.59218 0.54043 -0.56370 1.50801 -2.66704 -2.96491 -0.89320 1.21494 1.01035 -3.13718 -1.09216 -2.91682 -0.78117 1.26386 -0.02831 3.06740 -3.12920 -0.03349 0.01398 -3.13586 3.11496 -0.03489 2.78558 -1.41220 0.67278 0.07558 -3.05192 -0.94090 1.17435 -3.05120 1.27271 -2.89522 -0.83758 0.05122 -3.10375 -2.74039 0.38782 -2.44106 0.71264 -0.08904 3.06466 0.26285 2.39964 -1.79536 -1.84931 0.28747 2.37567 2.35343 -1.79297 0.29522 -0.72532 2.46181 1.30684 -1.78921 -2.88724 0.29989 -0.59492 1.44026 -2.71357 -2.72501 -0.68983 1.43952 1.44873 -2.79928 -0.66992 0.70249 -1.34038 2.81922 -1.39119 2.84912 0.72554 2.77297 0.73010 -1.39348 3.12832 -1.06281 0.96831 0.99218 3.08424 -1.16784 -1.01298 1.07908 3.11019 3.03389 -1.13128 0.94224 0.93154 3.04956 -1.16010 -1.11566 1.00236 3.07588 -1.15552 3.02713 1.00315 2.99808 0.89755 -1.12643 0.95757 -1.14296 3.11624 0.84495 -1.28527 2.93200 -2.28869 1.86428 -0.20163 3.04702 -1.09687 0.91161 -1.09031 1.04898 3.05747 0.99489 3.13419 -1.14051 -1.47883 1.62802 2.69696 -0.47937 0.60435 -2.57198 3.10620 -0.05385 -0.00154 3.12158 -3.10694 0.03327 0.00060 3.14081 0.00052 3.12906 -3.12253 0.00600 0.00137 -3.13214 -3.13883 0.01085 0.00146 3.13205 -3.12707 0.00352 -0.00239 -3.13298 3.13108 0.00050 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000039 0.000009 0.006921 0.000991 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.117824e-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 R55 R56 R57 R58 R59 1 2 3 3 3 4 4 4 5 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 14 14 14 15 15 15 17 17 17 19 19 20 21 21 22 22 22 23 23 25 25 26 26 27 27 28 28 29 16 20 10 12 14 16 20 42 18 19 24 21 48 49 24 55 56 24 57 58 11 16 30 13 31 32 13 33 34 35 36 15 18 37 17 38 39 19 40 41 43 44 21 22 45 23 46 47 25 26 27 50 28 51 29 52 29 53 54 1.249 1.2565 1.4763 1.486 1.4781 1.4228 1.4132 1.0247 1.1927 1.4786 1.3102 1.4704 1.0286 1.0349 1.4007 1.0164 1.0181 1.4212 1.0239 1.0231 1.5697 1.5561 1.1195 1.5502 1.1028 1.1053 1.539 1.1186 1.1033 1.1032 1.1032 1.5567 1.4847 1.1256 1.5404 1.1056 1.106 1.5438 1.107 1.1078 1.112 1.1186 1.5581 1.5616 1.1091 1.5209 1.1068 1.1047 1.4202 1.4195 1.4136 1.0979 1.4134 1.097 1.4149 1.0962 1.4146 1.096 1.0959 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 10 10 12 16 16 20 19 21 21 48 24 24 55 24 24 57 3 3 3 11 11 16 10 10 10 13 13 31 3 3 3 13 13 33 11 11 11 12 12 35 3 3 3 15 15 18 14 14 14 17 17 38 1 1 4 15 15 15 19 19 40 6 6 6 17 17 43 2 2 4 7 7 7 20 20 22 21 21 21 23 23 46 22 22 25 6 6 8 23 23 27 23 23 28 25 25 29 26 26 29 27 27 28 3 3 3 4 4 4 6 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 17 17 17 19 19 19 19 19 19 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 29 29 29 12 14 14 20 42 42 24 48 49 49 55 56 56 57 58 58 11 16 30 16 30 30 13 31 32 31 32 32 13 33 34 33 34 34 12 35 36 35 36 36 15 18 37 18 37 37 17 38 39 38 39 39 4 10 10 19 40 41 40 41 41 17 43 44 43 44 44 4 21 21 20 22 45 22 45 45 23 46 47 46 47 47 25 26 26 8 9 9 27 50 50 28 51 51 29 52 52 29 53 53 28 54 54 110.1467 116.4372 118.4869 129.3592 115.4251 115.1792 119.7067 111.281 112.6566 112.054 119.2275 120.2964 117.4797 116.7395 111.942 114.5649 104.8731 112.3313 111.5665 110.0339 109.393 108.579 103.8991 112.3702 109.2757 112.949 110.4806 107.8253 102.1693 112.4722 110.3884 110.682 113.0676 108.0708 102.5251 110.2108 112.5645 109.596 112.7248 109.0683 111.8112 109.9525 111.4895 109.8948 107.5711 105.9294 114.1927 108.5356 108.0267 107.4861 110.8006 107.5869 124.2463 123.5929 112.1055 111.044 110.3995 110.2342 109.2653 108.1544 107.6514 109.9781 109.9756 112.7744 108.5461 108.3428 107.0957 124.4699 121.2518 114.2765 111.787 110.2952 107.7016 108.8108 109.971 108.2094 113.1491 107.4842 106.0677 110.7324 111.3473 107.7768 120.4741 121.0585 118.4384 127.7796 119.1004 113.1158 120.9328 119.3309 119.7278 120.8258 119.3109 119.8633 120.0716 119.9343 119.9898 120.2081 119.7467 120.0436 119.5231 120.2183 120.2555 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A104 5 18 14 34 -1 181.8812 -DE/DX|=|0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 12 12 12 14 14 14 10 10 10 14 14 14 10 10 10 12 12 12 20 20 42 42 16 16 42 42 24 24 24 19 19 48 48 48 49 49 49 55 55 56 56 57 57 58 58 3 3 3 16 16 16 30 30 30 3 3 11 11 30 30 10 10 10 31 31 31 32 32 32 3 3 3 33 33 33 34 34 34 3 3 3 18 18 18 37 37 37 14 14 14 38 38 38 39 39 39 15 15 15 40 40 40 41 41 41 2 2 2 4 4 4 7 7 7 20 20 20 45 45 45 21 21 46 46 47 47 22 22 26 26 22 22 25 25 23 23 50 50 23 23 51 51 25 25 52 52 26 26 53 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 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 10 10 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 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 17 17 17 17 17 17 17 17 17 20 20 20 20 20 20 21 21 21 21 21 21 21 21 21 22 22 22 22 22 22 23 23 23 23 23 23 23 23 25 25 25 25 26 26 26 26 27 27 27 27 28 28 28 10 10 10 10 10 10 12 12 12 12 12 12 14 14 14 14 14 14 16 16 16 16 20 20 20 20 19 19 19 24 24 21 21 21 21 21 21 24 24 24 24 24 24 24 24 11 11 11 11 11 11 11 11 11 16 16 16 16 16 16 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 15 15 15 15 15 15 15 15 15 17 17 17 17 17 17 17 17 17 19 19 19 19 19 19 19 19 19 21 21 21 21 21 21 22 22 22 22 22 22 22 22 22 23 23 23 23 23 23 25 25 25 25 26 26 26 26 27 27 27 27 28 28 28 28 29 29 29 29 29 29 29 11 16 30 11 16 30 13 33 34 13 33 34 15 18 37 15 18 37 1 10 1 10 2 21 2 21 17 43 44 8 9 20 22 45 20 22 45 6 9 6 9 6 8 6 8 13 31 32 13 31 32 13 31 32 1 4 1 4 1 4 12 35 36 12 35 36 12 35 36 11 35 36 11 35 36 11 35 36 17 38 39 17 38 39 17 38 39 19 40 41 19 40 41 19 40 41 6 43 44 6 43 44 6 43 44 7 22 45 7 22 45 23 46 47 23 46 47 23 46 47 25 26 25 26 25 26 27 50 27 50 28 51 28 51 29 52 29 52 29 53 29 53 28 54 28 54 27 54 27 10.7445 130.235 -107.575 149.3169 -91.1926 30.9974 -32.2888 86.409 -152.8036 -169.9051 -51.2073 69.5801 57.8747 -179.7662 -62.5907 -167.0971 -44.738 72.4375 -1.6445 175.7322 -179.3168 -1.9401 0.8267 -179.6551 178.5038 -1.978 159.6597 -80.8523 38.6093 4.3403 -174.8711 -53.9002 67.3014 -174.8091 72.9152 -165.8832 -47.9937 2.9597 -177.7895 -156.9731 22.2777 -139.8968 40.7808 -5.082 175.5957 15.0602 137.4859 -102.8696 -105.9568 16.4689 136.1134 134.8412 -102.7331 16.9114 -41.578 141.0252 74.8546 -102.5422 -165.4474 17.1558 -34.0808 82.5275 -155.4694 -156.1232 -39.5149 82.4882 83.0126 -160.3791 -38.376 40.2398 -76.8086 161.5186 -79.7182 163.2334 41.5606 158.8729 41.8245 -79.8483 179.2158 -60.9125 55.4629 56.8236 176.6954 -66.9293 -58.0586 61.8132 178.1885 173.8227 -64.8278 53.9799 53.3637 174.7133 -66.479 -63.93 57.4196 176.2273 -66.1935 173.4506 57.4806 171.7942 51.4383 -64.5317 54.8806 -65.4753 178.5547 48.3834 -73.6742 167.9644 -131.152 106.7904 -11.571 174.5813 -62.8489 52.2282 -62.4606 60.1093 175.1863 57.0048 179.5746 -65.3483 -84.6604 93.3518 154.5952 -27.3926 34.6988 -147.2889 177.9798 -3.0832 -0.0837 178.8533 -178.0205 1.9022 0.0312 179.954 0.0268 179.2761 -178.9061 0.3433 0.0784 -179.4595 -179.8439 0.6182 0.0836 179.4537 -179.1653 0.2048 -0.1357 -179.5056 179.4008 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 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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 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 25 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 26 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 27 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 28 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 29 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 57 H 1S 2S 58 H 1S 2S 1 -4.3122 -4.0397 4.9560 7.7121 -188.5084 -138.5355 -183.4297 -32.1228 -1.5641 6.7739 -18.3505 31.6224 -13.2719 -32.1228 -1.5641 6.7739 -114.3950 -149.4609 24.2505 29.5192 -142.4913 16.3966 -40.2641 16.8112 -12.1037 22.9891 -10547.3351 -5223.6514 -1333.7735 -796.6786 -161.4899 -670.7204 69.4110 -53.8627 11.0573 -2688.6459 -1683.4466 -1323.0231 91.6084 -84.5446 47.9774 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 370.2596999999997 AuxInfo=1/0/N:29,27,28,17,13,25,26,15,11,19,12,22,18,23,14,21,10,20,16,24,5,7,8,9,6,4,3,2,1/E:(2,3)(6,7)(23,24)/CRV:1.3,2.3,3.3,6.3,7.3,13.2,14.3,18.3,19.3,20.3,21.1,25.2,28.1,29.1/rA:58O1O1NNN1N2NNNCCCCCCC3CC2CC3CCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;s3;s10;s3;s11s12;s3;s14;s1s4s10;s15;s5s14;s6s17;s2s4;s7s20;s21;s22;s6s8s9;s23;s23;s25;s26;s27s28;s10;s11;s11;s12;s12;s13;s13;s14;s15;s15;s17;s17;s4;s19;s19;s21;s22;s22;s7;s7;s25;s26;s27;s28;s29;s8;s8;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.1751246 0.1261708 0.0826063 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= 337 337 337 337 337 MxSgAt= 58 MxSgA2= 58. 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 58 58 58 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 58 58 58 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 58 58 58 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 58 58 58 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 58 58 58 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 58 58 58 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 58 58 58 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 58 58 58 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 58 58 58 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 58 58 58 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 58 58 58 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 58 58 58 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 58 58 58 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 58 58 58 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 58 58 58 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 58 58 58 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 58 58 58 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 58 58 58 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 58 58 58 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 58 58 58 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 58 58 58 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 58 58 58 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 58 58 58 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 58 58 58 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 58 58 58 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 58 58 58 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 58 58 58 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 58 58 58 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= 27028 NPrTT= 137199 LenC2= 22635 LenP2D= 67574. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 348 RedAO= T EigKep= 1.08D-03 NBF= 348 NBsUse= 348 1.00D-06 EigRej= -1.00D+00 NBFU= 348 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= 332 332 332 332 332 MxSgAt= 58 MxSgA2= 58. 1 Closed 1 0 1 -1310.81627914601 -1311.00266031435 -0.186381168344 -1311.16278865748 -0.160128343122 -1310.13389646532 1.028892192160 -1311.39325041171 -1.259353946398 -1311.45863304758 -0.065382635865 -1311.46679243185 -0.008159384271 -1311.46863390886 -0.001841477009 -1311.46869642732 -0.000062518466 -1311.46871202382 -0.000015596491 -1311.46879896941 -0.000086945597 -1311.46879986676 -0.000000897349 -1311.46879963466 0.000000232099 -1311.46880005140 -0.000000416736 -1311.46880007300 -0.000000021597 -1311.46880007432 -0.000000001323 -1311.46880007471 -0.000000000388 -1311.46880007464 0.000000000072 -1311.46880007 18 1.307030234239e+03 -8.777633276406e+03 3.298882922630e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=1865494851. IVT= 386850 IEndB= 386850 NGot= 2818572288 MDV= 974331538 LenX= 974331538 LenY= 974209993 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 60726 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.69656017e+00 -1.58933976e+00 1.94985768e+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 8 8 7 7 7 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.006119670 -0.004555144 -0.032997047 0.009750332 -0.007883633 -0.033882108 0.006060510 0.011941462 0.006031756 -0.000970904 -0.006663314 -0.008377781 0.063868916 0.027270614 -0.013761379 -0.003094156 0.012943353 0.004379258 -0.006329650 -0.012649284 0.006305393 0.019043684 -0.013738038 -0.009557409 -0.028399127 -0.011514297 0.002114391 0.008849677 0.005868353 -0.002664376 -0.015928332 0.009501387 0.004817311 -0.001216549 0.014004260 -0.011112757 -0.002529526 0.013337071 -0.007505285 0.005942728 -0.015726608 -0.005333327 0.013312528 -0.010513864 -0.001260691 -0.004442101 -0.002595891 0.014243580 0.000785160 0.007944782 0.000645627 -0.057991136 -0.025383290 0.012227059 -0.008090243 0.004871006 0.004580433 -0.013804755 0.013763721 0.030127272 0.001442803 -0.016248435 -0.008956284 -0.012387665 0.003951915 0.002026016 0.009714426 -0.024979651 -0.023081444 -0.004788802 0.000682627 0.002294781 -0.006538330 -0.002813288 0.015999283 0.001776520 0.017924221 -0.004718490 -0.005278953 -0.002523853 0.012360614 0.002436407 0.012459174 -0.003413395 -0.003580960 0.011200631 0.007657462 -0.000218764 -0.007079918 0.011118325 -0.004326829 -0.003493383 -0.002395339 -0.004915548 -0.001101478 0.003661766 0.002308815 0.002759083 0.014054413 0.007741259 -0.000850440 -0.000356859 0.002723210 0.000860331 -0.003728636 -0.001865777 0.006089569 0.001718626 0.001022639 0.001835465 0.017044287 -0.006888126 -0.001791323 0.000274738 -0.002041119 0.002324382 -0.005243391 0.007568370 0.003893475 -0.001581739 -0.000538866 -0.001368445 0.007653993 -0.001966347 0.000396436 0.004814553 0.010570123 -0.004356630 0.004426843 0.005755435 -0.000114956 -0.011514196 -0.002373216 0.001869466 0.007788642 0.004080190 -0.000023336 -0.006282661 0.004122286 -0.008264568 0.002228532 -0.004446102 -0.000926189 -0.009604088 0.010051337 -0.006280120 0.003496009 -0.000715882 -0.007112989 -0.000104540 0.002398630 -0.001398822 -0.006620983 -0.003301783 -0.000769593 0.005899974 0.000540348 0.006670948 -0.002098562 -0.002212059 0.005178436 0.003676026 -0.000087100 0.003141048 0.000609086 0.001002320 -0.001978660 -0.001135516 -0.001151646 -0.001748358 0.000706111 0.003432028 0.003764583 0.002306124 0.063868916 0.011384156 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1311.50673675820 -1311.50676257536 -0.000025817159 -1311.50676235200 0.000000223354 -1311.50676269964 -0.000000347635 -1311.50676275665 -0.000000057014 -1311.50676276736 -0.000000010710 -1311.50676276888 -0.000000001520 -1311.50676276895 -0.000000000062 -1311.50676276896 -0.000000000010 -1311.50676277 9 1.305004657179e+03 -8.701947503600e+03 3.262357974297e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=1865494851. IVT= 386850 IEndB= 386850 NGot= 2818572288 MDV= 974331538 LenX= 974331538 LenY= 974209993 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 60726 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.750183 -18.749539 -14.050471 -14.025913 -14.022957 -14.013105 -14.004075 -13.972506 -13.972125 -10.012699 -10.011100 -10.008518 -9.975017 -9.953947 -9.949499 -9.945204 -9.926684 -9.924810 -9.920420 -9.913474 -9.911940 -9.911776 -9.911395 -9.911318 -9.907426 -9.904983 -9.901490 -9.900420 -9.895382 -0.972285 -0.950975 -0.904474 -0.870195 -0.856966 -0.832985 -0.812623 -0.808885 -0.800610 -0.781795 -0.749762 -0.712202 -0.705724 -0.689855 -0.678951 -0.660220 -0.654884 -0.619996 -0.604723 -0.568155 -0.563546 -0.551111 -0.542702 -0.534008 -0.526027 -0.521929 -0.517822 -0.502723 -0.489885 -0.482725 -0.474549 -0.468581 -0.458012 -0.446203 -0.437640 -0.429592 -0.425340 -0.417965 -0.414094 -0.413330 -0.408217 -0.403809 -0.389688 -0.384786 -0.377928 -0.370434 -0.367680 -0.364244 -0.362859 -0.359240 -0.356023 -0.349804 -0.348445 -0.339159 -0.331900 -0.325037 -0.323655 -0.315198 -0.309091 -0.307008 -0.303365 -0.302574 -0.299780 -0.298342 -0.297418 -0.293564 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1.548749 1.629637 1.754398 1.778737 22.311066 22.381339 22.426026 22.450215 22.473323 22.532496 22.538694 22.550346 22.563831 22.599353 22.608172 22.611062 22.630456 22.648460 22.665011 22.670251 22.674426 22.675858 22.683121 22.772557 31.409346 31.479223 31.494227 31.502127 31.515422 31.554172 31.565388 41.563907 41.570751 29.116735 29.116359 22.043418 22.047220 22.047241 22.047715 22.047792 22.048397 22.047316 15.956462 15.956840 15.960909 15.959059 15.957768 15.958686 15.948124 15.958754 15.958386 15.955700 15.955979 15.956120 15.957110 15.955887 15.955125 15.954718 15.956012 15.956369 15.957247 15.957006 2.420765 2.665296 1.853513 1.742786 2.178785 2.205598 1.882502 1.838984 1.930282 1.503622 1.467523 1.548575 1.515496 1.537455 1.603508 1.618284 1.659963 1.633348 1.581938 1.578109 1.535514 1.428729 1.419865 1.489024 1.394636 1.724775 1.538207 1.393822 1.367560 1.098298 1.334126 1.045132 1.218388 1.178815 1.453983 1.364338 1.346992 1.170604 1.282879 1.252375 1.304729 1.383532 1.416952 1.279640 1.204436 1.566470 1.577243 1.546537 1.701258 1.353635 1.545708 1.436630 1.679427 1.294059 1.308183 1.306246 1.363659 1.289710 1.475557 1.446260 1.394239 1.455551 1.344530 1.297885 1.517205 1.426484 1.534792 1.462869 2.088918 1.716485 1.166672 2.239515 1.236351 1.788782 2.284736 1.714138 1.836956 1.817502 2.145603 1.391642 1.416100 1.868995 1.762210 2.208434 1.923010 1.282866 1.326540 1.333430 1.411764 1.276429 1.448054 1.319188 1.256688 1.320582 1.209118 1.405456 1.164273 1.533958 1.464786 1.234495 1.331089 1.299549 1.150166 1.238615 1.285946 1.269934 1.407178 1.435842 1.384449 1.319717 1.466407 1.427083 1.589925 1.424717 1.354014 1.411923 1.599605 1.492481 1.697090 1.534258 1.386791 1.468449 1.600597 1.663703 1.350062 1.297258 1.603620 1.603837 1.379115 1.708982 1.655057 1.443818 1.764905 1.322763 1.323362 1.658819 1.641198 1.774963 1.612953 1.382653 1.435358 1.608273 1.572925 1.471303 1.532779 1.609478 1.399616 1.614569 1.630145 1.705599 1.607173 1.722848 1.302313 1.686793 1.724807 1.690859 1.744179 1.786824 1.770107 1.995301 1.950644 1.760577 2.040417 1.847824 2.273973 2.222099 1.992350 2.147000 1.685560 2.146255 2.233980 2.110158 1.885017 1.890558 1.880335 2.082536 1.886893 2.166059 2.147434 2.091555 2.495995 2.254985 1.943683 2.311490 2.181213 1.943583 2.220424 2.069727 1.962907 2.464652 1.944550 2.168933 2.085346 2.232322 2.080204 2.676090 2.176935 2.035567 2.197008 2.180648 2.189038 2.125934 2.276711 2.301635 2.272656 2.684579 2.283919 2.208331 2.111421 2.114679 2.007692 1.926980 2.088940 2.330804 2.193791 2.296024 2.412215 2.584013 2.354094 2.671869 2.331230 2.568917 2.837995 2.513879 2.499376 2.582404 2.654794 2.579119 2.913743 2.800978 3.136219 2.740971 2.936406 2.787428 2.894142 3.033928 2.875640 2.853295 2.812229 2.943681 2.890288 3.029748 2.969173 2.999715 2.911493 3.006801 2.962508 2.926982 2.924210 3.067526 2.880398 2.899877 2.912701 2.802158 2.871239 2.819386 2.875297 2.723177 2.707905 2.656508 2.756695 2.902593 2.697911 2.709084 2.752189 2.709236 2.822351 2.784088 2.781716 2.749209 2.955080 3.010807 3.063379 2.974582 2.843949 3.097930 3.136164 3.090639 3.159947 3.156556 3.077079 3.466874 3.472167 3.531240 3.611519 3.121595 3.445698 4.018827 5.128669 5.123388 57.409158 57.399119 57.412409 57.409779 57.405734 57.412954 57.408421 57.406643 57.411016 57.397736 57.404244 57.396302 57.399124 57.395766 57.390765 57.387825 57.385339 57.379531 57.378022 57.382228 80.072470 80.073771 80.061238 80.072617 80.071072 80.070709 80.070980 105.842611 105.842071 1.305004657179D+03 PT31588.300S Fri Sep 1 19:02:45 2017 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|27 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|28 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|29 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|57 H 1S|2S|58 H 1S|2S 1.13250 0.85911 0.97998 0.84662 1.07956 1.22540 1.08169 0.32777 0.38582 0.21511 1.13249 0.85916 0.97831 0.83771 1.11977 1.21742 1.05393 0.36581 0.38676 0.20599 1.15941 0.83067 0.83592 0.79606 0.89741 0.91087 1.21491 0.06845 0.04231 0.31554 1.15917 0.83094 0.83113 0.73148 1.08215 1.03467 1.01653 0.32740 0.20884 0.18500 1.16036 0.82966 0.94664 0.73506 1.03895 0.86650 0.83868 0.16547 0.20543 0.20915 1.15960 0.83054 0.86749 0.70497 0.99421 0.96784 1.00957 0.15307 0.10121 0.32543 1.15937 0.83097 0.84195 0.78620 1.05985 0.98889 1.02196 0.29886 0.30183 0.24586 1.15901 0.83145 0.81722 0.71195 1.00355 0.98351 1.18586 0.25555 0.20693 0.51006 1.15902 0.83141 0.81538 0.72919 0.98258 0.99296 1.19622 0.23600 0.20939 0.51555 1.17424 0.81391 0.72940 0.60793 0.82043 0.91261 0.92098 0.03684 0.10339 0.18261 1.17423 0.81412 0.72549 0.62670 0.90865 0.84499 0.93662 0.14892 0.05871 0.23594 1.17427 0.81415 0.73446 0.60876 0.92955 0.80362 0.93177 0.13634 0.07485 0.17918 1.17423 0.81417 0.72559 0.61626 0.85614 0.89740 0.93568 0.07314 0.16713 0.21235 1.17428 0.81400 0.73533 0.56906 0.81540 0.90619 0.92021 0.00137 0.02373 0.10077 1.17422 0.81411 0.72353 0.64955 0.92354 0.83071 0.93430 0.15116 0.02898 0.17497 1.17447 0.81382 0.79469 0.21518 0.78281 0.84463 0.88841 0.08992 0.11465 0.04872 1.17425 0.81411 0.72329 0.62794 0.90364 0.86574 0.90913 0.18040 0.06975 0.16948 1.17461 0.81358 0.78567 0.31981 0.93055 0.81431 0.79089 0.15929 0.20460 0.21675 1.17428 0.81421 0.73195 0.64565 0.83144 0.89375 0.93443 0.09477 0.12949 0.22835 1.17451 0.81393 0.79271 0.22969 0.81847 0.82630 0.85546 0.10237 0.15030 0.04758 1.17431 0.81397 0.73184 0.59400 0.88554 0.81411 0.91838 0.09916 0.07743 0.20247 1.17421 0.81407 0.72246 0.69748 0.86363 0.91472 0.92057 0.11991 0.16930 0.19699 1.17435 0.81391 0.75624 0.35805 0.80032 0.92190 0.89132 0.13429 -0.18970 -0.11854 1.17440 0.81454 0.78671 0.13622 0.82933 0.90348 0.82057 0.03104 0.08403 0.16016 1.17434 0.81400 0.75182 0.53597 0.79969 0.94532 0.89719 0.20155 0.20905 0.10106 1.17433 0.81398 0.75291 0.52665 0.80461 0.92823 0.91226 0.23255 0.02577 0.22940 1.17438 0.81411 0.75654 0.50618 0.79090 0.92403 0.90923 0.22678 -0.04614 0.17477 1.17437 0.81409 0.75617 0.50779 0.78821 0.94646 0.89250 0.17912 0.14246 0.02381 1.17437 0.81413 0.75474 0.52169 0.79491 0.93575 0.89733 0.20160 0.07949 0.08843 0.52360 0.22704 0.51888 0.23799 0.51890 0.25460 0.52186 0.29754 0.51828 0.22154 0.51532 0.23852 0.51829 0.25936 0.51599 0.26732 0.51852 0.23155 0.51232 0.24616 0.51875 0.25689 0.51775 0.28196 0.49663 0.17858 0.52134 0.26268 0.52002 0.27567 0.52239 0.23055 0.51459 0.24635 0.51175 0.24221 0.50350 0.20998 0.50789 0.21371 0.51998 0.22587 0.51991 0.22269 0.52050 0.24528 0.52061 0.24802 0.52018 0.24190 0.49301 0.15820 0.49762 0.20120 0.49817 0.20616 0.49054 0.18331 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 57 58 O O N N N N N N N C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.133565 -0.157364 -0.071550 -0.407320 0.004099 -0.113945 -0.535745 -0.665078 -0.667685 -0.302329 -0.474376 -0.386950 -0.472085 -0.060343 -0.405071 0.232706 -0.437732 -0.210062 -0.478320 0.188670 -0.311205 -0.593357 0.457863 0.259531 -0.429992 -0.400672 -0.230788 -0.224987 -0.262434 0.249358 0.243131 0.226498 0.180599 0.260179 0.246158 0.222354 0.216692 0.249933 0.241518 0.224360 0.200290 0.324797 0.215984 0.204310 0.247059 0.239064 0.246044 0.286521 0.278400 0.254155 0.257392 0.234218 0.231363 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1S 2S 55 H 1S 2S 56 H 1S 2S 57 H 1S 2S 58 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|27 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|28 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|29 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|57 H 1S|2S|58 H 1S|2S 1.13255 0.85909 0.98242 0.84778 1.07341 1.21941 1.07585 0.36072 0.39783 0.20921 1.13254 0.85912 0.97916 0.85169 1.10233 1.22201 1.04682 0.38899 0.40812 0.20060 1.15931 0.83092 0.82017 0.77163 0.89467 0.90387 1.23521 0.08974 0.05769 0.37874 1.15923 0.83095 0.83093 0.74786 1.08412 1.02492 0.99360 0.37374 0.22151 0.16311 1.16044 0.82961 0.95251 0.75381 1.01943 0.86109 0.82923 0.17301 0.21514 0.22389 1.15967 0.83050 0.87140 0.71959 0.94629 0.94920 1.04954 0.12012 0.14917 0.32586 1.15933 0.83106 0.83296 0.79472 1.08358 0.97587 1.01265 0.34554 0.30555 0.23942 1.15908 0.83141 0.81996 0.72313 1.00868 1.10352 1.03759 0.24417 0.41005 0.30678 1.15922 0.83118 0.82771 0.77428 1.03105 0.98331 1.09777 0.33167 0.20410 0.42105 1.17436 0.81401 0.72661 0.64001 0.80474 0.89795 0.89127 0.03590 0.10971 0.14663 1.17431 0.81415 0.72473 0.65652 0.90183 0.82391 0.92795 0.16835 0.05839 0.22221 1.17435 0.81423 0.73443 0.62798 0.92570 0.76940 0.93137 0.13102 0.05378 0.19947 1.17428 0.81422 0.72535 0.63674 0.83972 0.89487 0.92944 0.06840 0.18287 0.19440 1.17436 0.81406 0.73509 0.58086 0.80074 0.88334 0.92045 0.00513 0.02443 0.11947 1.17428 0.81414 0.72480 0.64523 0.91411 0.83210 0.91970 0.14844 0.04251 0.16110 1.17461 0.81390 0.79600 0.25855 0.75218 0.81316 0.89124 0.11040 0.10114 0.03138 1.17428 0.81416 0.72278 0.63924 0.89609 0.85571 0.91073 0.16856 0.06032 0.17064 1.17467 0.81364 0.78904 0.35044 0.91891 0.80554 0.77379 0.14205 0.19937 0.22373 1.17433 0.81423 0.72931 0.66434 0.83826 0.88396 0.90820 0.11085 0.12962 0.20681 1.17462 0.81395 0.79446 0.26493 0.76977 0.81888 0.86596 0.11823 0.10455 0.02926 1.17439 0.81403 0.73046 0.60065 0.87178 0.80706 0.90128 0.10891 0.08518 0.20748 1.17427 0.81411 0.72317 0.69019 0.84677 0.89004 0.93805 0.10434 0.13648 0.25970 1.17442 0.81399 0.75500 0.40428 0.77247 0.89705 0.90614 0.17778 -0.15131 -0.23092 1.17447 0.81456 0.78500 0.19316 0.82765 0.86698 0.82272 0.03228 0.12086 0.14774 1.17440 0.81404 0.75038 0.55920 0.77693 0.92075 0.91296 0.24133 0.15363 0.12059 1.17440 0.81403 0.75292 0.56274 0.77122 0.90550 0.93368 0.22653 0.03745 0.21630 1.17442 0.81415 0.75526 0.52143 0.76786 0.90510 0.92930 0.23533 -0.01815 0.14658 1.17442 0.81414 0.75546 0.52604 0.76402 0.92243 0.91615 0.22610 0.11008 0.03229 1.17442 0.81418 0.75453 0.53602 0.77212 0.92411 0.90626 0.23773 0.12684 -0.00029 0.51681 0.27600 0.51337 0.23089 0.51461 0.26491 0.51327 0.30024 0.51507 0.23022 0.51107 0.23867 0.51350 0.26267 0.50553 0.27609 0.51332 0.25122 0.50916 0.25692 0.51298 0.26155 0.51168 0.28428 0.49527 0.19851 0.51332 0.26068 0.51175 0.30591 0.51904 0.26288 0.51032 0.25578 0.50968 0.25013 0.49779 0.22437 0.48670 0.17000 0.51610 0.24674 0.51395 0.22969 0.51616 0.25821 0.51566 0.25267 0.51581 0.25396 0.49289 0.16892 0.49243 0.19243 0.49400 0.20420 0.49047 0.19145 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 57 58 O O N N N N N N N C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.158283 -0.191397 -0.141961 -0.429964 -0.018167 -0.121344 -0.580673 -0.644352 -0.661351 -0.241198 -0.472338 -0.361734 -0.460292 -0.057924 -0.376408 0.257464 -0.412508 -0.191171 -0.459915 0.245383 -0.301230 -0.577108 0.481116 0.214579 -0.424199 -0.394760 -0.231294 -0.241137 -0.245911 0.207188 0.255741 0.220477 0.186490 0.254712 0.250253 0.223829 0.218383 0.235460 0.233918 0.225478 0.204034 0.306212 0.225995 0.182340 0.218082 0.233893 0.240195 0.277846 0.343304 0.237165 0.256355 0.225630 0.231662 0.230226 0.338190 0.315139 0.301802 0.318076 0.00000 -1.00487012e+00 -1.62268603e+00 1.81408533e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.5541 -4.1245 4.6109 6.6929 -196.0843 -145.2231 -178.6765 -30.3068 -8.6209 7.7376 -22.7563 28.1048 -5.3486 -30.3068 -8.6209 7.7376 -92.5671 -92.4521 23.4698 -6.8248 -101.5358 -27.3809 -17.3590 -9.5705 -27.3743 27.0238 -11132.9775 -5791.1752 -1251.2205 -821.9507 -441.7991 -443.2504 -16.5974 -310.7487 -104.4065 -2912.4685 -1733.2007 -1207.9497 20.8471 -213.5166 -16.0457 0 -1311.5067628 7.654E-9 1.461E-5 -16.9187483,20.8952681,-3.9765198,-22.5323489,-6.4094548,5.7527225 C01 [X(C20H29N7O2)] -1.0048701 -1.622686 1.8140853 @ -0.000017082 0.000004479 0.000010796 -0.000007504 0.000015037 -0.000028992 0.000031311 -0.000000258 -0.000023016 -0.000006987 -0.000019311 -0.000039058 0.000013314 -0.000004352 0.000016080 0.000031771 0.000004567 -0.000011419 0.000025617 0.000021735 0.000002495 -0.000001082 0.000022720 -0.000010555 -0.000013211 0.000017262 -0.000032728 -0.000008429 0.000014212 -0.000000384 0.000009384 -0.000006538 -0.000005808 -0.000004986 0.000005983 0.000022601 -0.000001492 -0.000011072 0.000010989 -0.000004608 0.000017418 0.000012592 0.000034320 -0.000038729 0.000008532 0.000018477 -0.000006293 -0.000000339 -0.000006306 -0.000007810 -0.000033711 -0.000017714 0.000030136 -0.000018658 -0.000051942 -0.000006477 0.000021644 0.000022055 -0.000019879 0.000058509 0.000030211 0.000010451 0.000009899 -0.000033777 -0.000001446 -0.000018936 0.000003674 -0.000010473 0.000020522 -0.000022581 -0.000045725 0.000021603 -0.000004672 -0.000010822 -0.000016656 0.000001691 0.000012699 -0.000005725 -0.000002899 0.000006768 -0.000004658 0.000005661 -0.000004494 -0.000000788 0.000000349 -0.000007219 0.000005682 -0.000005287 -0.000007606 0.000016438 -0.000001502 -0.000000314 0.000005151 -0.000003009 0.000002228 0.000004930 0.000000741 -0.000001608 0.000004204 -0.000002597 -0.000000661 0.000002564 -0.000000055 0.000003983 0.000002540 0.000000615 0.000001410 0.000003022 -0.000007816 -0.000002341 0.000001677 -0.000006851 -0.000006942 0.000013355 -0.000000891 0.000017300 -0.000001109 -0.000007290 -0.000000993 0.000009006 -0.000004419 0.000000960 0.000008913 -0.000015474 0.000008173 0.000000060 0.000006768 0.000002124 0.000002966 0.000008098 0.000002076 -0.000002630 0.000005478 -0.000011903 -0.000003959 -0.000006173 -0.000004608 -0.000008362 0.000001233 0.000010193 -0.000005723 -0.000000551 0.000001008 -0.000000876 -0.000018086 0.000002816 -0.000013830 -0.000002147 -0.000001344 -0.000002959 -0.000000451 0.000002097 -0.000000645 0.000001039 -0.000004274 -0.000001076 -0.000000827 -0.000000759 -0.000001486 -0.000000948 -0.000001023 0.000000008 -0.000008935 0.000000652 -0.000004599 0.000010249 -0.000004204 0.000007368 0.000013734 0.000027888 0.000002580 0.000022791 -0.000016893 -0.000008042 370.2596999999997 AuxInfo=1/0/N:29,27,28,17,13,25,26,15,11,19,12,22,18,23,14,21,10,20,16,24,5,7,8,9,6,4,3,2,1/E:(2,3)(6,7)(23,24)/CRV:1.3,2.3,3.3,6.3,7.3,13.2,14.3,18.3,19.3,20.3,21.1,25.2,28.1,29.1/rA:58O1O1NNN1N2NNNCCCCCCC3CC2CC3CCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;s3;s10;s3;s11s12;s3;s14;s1s4s10;s15;s5s14;s6s17;s2s4;s7s20;s21;s22;s6s8s9;s23;s23;s25;s26;s27s28;s10;s11;s11;s12;s12;s13;s13;s14;s15;s15;s17;s17;s4;s19;s19;s21;s22;s22;s7;s7;s25;s26;s27;s28;s29;s8;s8;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2103 CBGUSER 000159348 EM64L-G09RevD.01 1-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 168 C1[X(C20H29N7O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 370.2596999999997 0 1 AuxInfo=1/0/N:29,27,28,17,13,25,26,15,11,19,12,22,18,23,14,21,10,20,16,24,5,7,8,9,6,4,3,2,1/E:(2,3)(6,7)(23,24)/CRV:1.3,2.3,3.3,6.3,7.3,13.2,14.3,18.3,19.3,20.3,21.1,25.2,28.1,29.1/rA:58O1O1NNN1N2NNNCCCCCCC3CC2CC3CCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;s3;s10;s3;s11s12;s3;s14;s1s4s10;s15;s5s14;s6s17;s2s4;s7s20;s21;s22;s6s8s9;s23;s23;s25;s26;s27s28;s10;s11;s11;s12;s12;s13;s13;s14;s15;s15;s17;s17;s4;s19;s19;s21;s22;s22;s7;s7;s25;s26;s27;s28;s29;s8;s8;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-27461.inp" -scrdir="/scratch/" chk=000159348-Freq.chk nprocshared=8 mem=21GB #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 000159348 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 16 16 14 14 14 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 2 2 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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| 0.000201 0.000041 0.114933 0.022697 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.364207e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2823.0781066056 348 812 348 107 107 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 58 58 58 1.00e+00 60 F C20H29N7O2 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 0 0 370.2596999999997 AuxInfo=1/0/N:29,27,28,17,13,25,26,15,11,19,12,22,18,23,14,21,10,20,16,24,5,7,8,9,6,4,3,2,1/E:(2,3)(6,7)(23,24)/CRV:1.3,2.3,3.3,6.3,7.3,13.2,14.3,18.3,19.3,20.3,21.1,25.2,28.1,29.1/rA:58O1O1NNN1N2NNNCCCCCCC3CC2CC3CCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;s3;s10;s3;s11s12;s3;s14;s1s4s10;s15;s5s14;s6s17;s2s4;s7s20;s21;s22;s6s8s9;s23;s23;s25;s26;s27s28;s10;s11;s11;s12;s12;s13;s13;s14;s15;s15;s17;s17;s4;s19;s19;s21;s22;s22;s7;s7;s25;s26;s27;s28;s29;s8;s8;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.1751246 0.1261708 0.0826063 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= 27028 NPrTT= 137199 LenC2= 22635 LenP2D= 67574. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 348 RedAO= T EigKep= 1.08D-03 NBF= 348 NBsUse= 348 1.00D-06 EigRej= -1.00D+00 NBFU= 348 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= 332 332 332 332 332 MxSgAt= 58 MxSgA2= 58. 1 Closed 1 0 1 -1310.88539935402 -1310.58805787235 0.297341481670 -1311.27970428626 -0.691646413903 -1311.34636817241 -0.066663886153 -1311.46327610770 -0.116907935293 -1311.50223114368 -0.038955035982 -1311.50626998165 -0.004038837967 -1311.50647857703 -0.000208595377 -1311.50658795247 -0.000109375447 -1311.50671221937 -0.000124266891 -1311.50670840023 0.000003819132 -1311.50671319613 -0.000004795895 -1311.50671320813 -0.000000012004 -1311.50671327170 -0.000000063568 -1311.50671328377 -0.000000012065 -1311.50671328456 -0.000000000799 -1311.50671328459 -0.000000000023 -1311.50671328460 -0.000000000012 -1311.50671328 18 1.305005001316e+03 -8.701948315958e+03 3.262358494751e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=1865495431. IVT= 387430 IEndB= 387430 NGot= 2818572288 MDV= 974330958 LenX= 974330958 LenY= 974209413 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 60726 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 58. Will process 59 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=11111111 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= 2818571356 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=1865125003. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 60726 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 177 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 174 vectors produced by pass 0 Test12= 2.58D-14 1.00D-09 XBig12= 4.24D+02 7.33D+00. AX will form 174 AO Fock derivatives at one time. 174 vectors produced by pass 1 Test12= 2.58D-14 1.00D-09 XBig12= 1.48D+02 4.23D+00. 174 vectors produced by pass 2 Test12= 2.58D-14 1.00D-09 XBig12= 8.12D-01 6.92D-02. 174 vectors produced by pass 3 Test12= 2.58D-14 1.00D-09 XBig12= 5.34D-04 1.60D-03. 106 vectors produced by pass 4 Test12= 2.58D-14 1.00D-09 XBig12= 5.62D-08 4.63D-05. 6 vectors produced by pass 5 Test12= 2.58D-14 1.00D-09 XBig12= 7.45D-12 3.18D-07. 3 vectors produced by pass 6 Test12= 2.58D-14 1.00D-09 XBig12= 1.76D-15 3.06D-09. InvSVY: IOpt=1 It= 1 EMax= 2.49D-14 Solved reduced A of dimension 811 with 177 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 261.51 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 263.126 -12.531 305.359 10.604 9.003 216.051 390.795 -33.913 508.036 29.610 14.486 468.187 (Enter /mnt/data/applications/G09/g09/l716.exe) PT8166.400S Fri Sep 1 19:19:56 2017 -18.75017 -18.74953 -14.05045 -14.02590 -14.02295 -14.01311 -14.00405 -13.97249 -13.97211 -10.01270 -10.01109 -10.00851 -9.97502 -9.95395 -9.94949 -9.94521 -9.92668 -9.92481 -9.92042 -9.91347 -9.91194 -9.91178 -9.91140 -9.91132 -9.90743 -9.90498 -9.90149 -9.90042 -9.89538 -0.97228 -0.95097 -0.90447 -0.87019 -0.85696 -0.83298 -0.81262 -0.80888 -0.80061 -0.78179 -0.74976 -0.71220 -0.70572 -0.68986 -0.67895 -0.66022 -0.65488 -0.61999 -0.60472 -0.56815 -0.56354 -0.55111 -0.54270 -0.53401 -0.52603 -0.52192 -0.51782 -0.50271 -0.48988 -0.48273 -0.47454 -0.46858 -0.45801 -0.44620 -0.43764 -0.42959 -0.42534 -0.41796 -0.41409 -0.41333 -0.40821 -0.40381 -0.38968 -0.38479 -0.37793 -0.37043 -0.36768 -0.36424 -0.36286 -0.35924 -0.35602 -0.34980 -0.34844 -0.33916 -0.33190 -0.32504 -0.32366 -0.31520 -0.30909 -0.30701 -0.30337 -0.30257 -0.29978 -0.29835 -0.29742 -0.29356 -0.28982 -0.28306 -0.24920 -0.24054 -0.23207 -0.22943 -0.22549 -0.20863 -0.20448 -0.19648 -0.18150 -0.17249 -0.07458 -0.04500 -0.04343 -0.01869 -0.01034 -0.00401 -0.00111 0.02511 0.03432 0.05871 0.06810 0.07445 0.08370 0.08534 0.08688 0.09201 0.09327 0.09667 0.10127 0.10570 0.10716 0.10804 0.11781 0.12049 0.12407 0.12503 0.12910 0.13486 0.13558 0.13710 0.14451 0.14899 0.15005 0.15773 0.16141 0.16262 0.16543 0.16914 0.17200 0.17501 0.17784 0.18067 0.18380 0.18947 0.19315 0.19782 0.20190 0.20235 0.20721 0.21359 0.21628 0.21980 0.22340 0.22937 0.23439 0.23983 0.24138 0.25000 0.25679 0.25930 0.26607 0.27148 0.27446 0.27960 0.28851 0.29494 0.29788 0.30348 0.30538 0.31221 0.31826 0.32004 0.32520 0.32965 0.33244 0.34429 0.34537 0.35372 0.35708 0.36102 0.36421 0.36856 0.37169 0.37657 0.37740 0.38114 0.38620 0.38904 0.39257 0.40265 0.40559 0.40737 0.41283 0.41974 0.42169 0.42777 0.43283 0.43614 0.43719 0.44153 0.44748 0.44972 0.45671 0.46382 0.47095 0.47764 0.47969 0.48751 0.48884 0.49757 0.50410 0.50898 0.51274 0.51669 0.52147 0.53150 0.54077 0.54540 0.55170 0.55328 0.56021 0.57285 0.57464 0.58590 0.58790 0.60156 0.60290 0.62405 0.63004 0.63802 0.64391 0.64930 0.65264 0.66916 0.67085 0.68357 0.70101 0.70454 0.72853 0.73515 0.74543 0.75374 0.76916 0.77692 0.78872 0.79114 0.79706 0.81410 0.82796 0.83210 0.84213 0.86749 0.87118 0.87923 0.88986 0.89956 0.90186 0.90807 0.91439 0.92010 0.92039 0.93055 0.93780 0.95093 0.95872 0.96467 0.97299 0.98901 1.00012 1.00498 1.00937 1.02038 1.03387 1.04039 1.04154 1.04753 1.05492 1.07508 1.07867 1.09653 1.10842 1.11069 1.11843 1.12983 1.13591 1.15511 1.15859 1.17007 1.17966 1.20656 1.20848 1.21859 1.25773 1.27042 1.28462 1.30113 1.31496 1.33014 1.34078 1.36097 1.38288 1.39200 1.43950 1.44501 1.46579 1.47094 1.49726 1.51352 1.54875 1.62963 1.75441 1.77875 22.31107 22.38134 22.42603 22.45022 22.47332 22.53249 22.53869 22.55034 22.56383 22.59935 22.60817 22.61106 22.63045 22.64846 22.66501 22.67025 22.67442 22.67585 22.68312 22.77255 31.40936 31.47923 31.49422 31.50214 31.51543 31.55419 31.56541 41.56392 41.57076 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 57 58 O O N N N N N N N C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.158313 -0.191457 -0.141882 -0.429951 -0.018166 -0.121286 -0.580651 -0.644257 -0.661394 -0.241298 -0.472341 -0.361863 -0.460200 -0.057890 -0.376297 0.257553 -0.412513 -0.191218 -0.460028 0.245475 -0.301189 -0.577179 0.481024 0.214525 -0.424201 -0.394697 -0.231265 -0.241171 -0.245874 0.207186 0.255727 0.220473 0.186516 0.254738 0.250229 0.223827 0.218346 0.235428 0.233895 0.225494 0.204034 0.306182 0.226016 0.182343 0.218072 0.233916 0.240205 0.277843 0.343318 0.237185 0.256341 0.225626 0.231669 0.230203 0.338169 0.315119 0.301803 0.318102 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 O O N N N N N N N C C C C C C C C C C C C C C C C C C C C -0.158313 -0.191457 -0.141882 -0.123769 -0.018166 -0.121286 0.040510 0.009031 -0.041488 -0.034112 0.003858 0.079391 0.013856 0.160457 0.093027 0.257553 0.017016 -0.191218 -0.051669 0.245475 -0.083117 -0.103058 0.481024 0.214525 -0.187016 -0.138356 -0.005639 -0.009503 -0.015671 0.00000 -8.49002452e-01 1.56041508e+00 -1.94332950e+00 2.63126253e+02 -1.25310922e+01 3.05359493e+02 1.06035248e+01 9.00319971e+00 2.16050914e+02 -8.4323 -4.1562 0.0005 0.0006 0.0007 2.6031 12.8524 19.7413 23.3036 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 12.1776 19.6638 23.2660 34.3943 35.5106 36.0926 40.3800 50.2005 60.2504 70.5047 78.9845 99.3504 100.3160 106.4952 117.7953 128.9560 152.6070 172.1156 183.7689 195.8932 204.6074 217.5171 251.5340 257.1038 263.7370 275.5319 287.9231 301.7675 312.0439 321.5507 353.9421 369.2548 384.6387 395.3228 404.1318 422.9378 442.0499 450.9471 466.5268 470.7240 491.6613 502.8976 554.3949 565.9368 575.1534 589.6888 617.4108 625.9195 631.0765 672.9149 682.2376 700.2844 707.0728 721.0380 736.7078 742.9759 756.3991 758.4511 780.5103 807.6874 817.2593 819.4134 849.2224 858.2953 869.1646 889.8093 896.7663 914.2462 923.7917 926.0746 930.3860 966.1149 967.3306 971.9646 979.5834 990.0596 992.3751 999.9262 1026.5387 1030.0214 1043.0536 1048.6966 1053.2398 1076.1002 1076.8180 1090.7188 1093.0180 1099.8763 1121.1655 1136.7676 1144.7969 1148.7171 1158.1971 1159.7641 1171.7044 1176.0601 1188.4306 1191.1453 1197.6065 1209.2232 1220.2653 1226.6052 1235.2096 1255.1992 1268.9691 1288.3955 1297.5506 1299.3953 1303.9911 1314.9116 1317.9697 1321.1160 1330.3741 1342.7817 1356.4292 1363.8216 1372.4653 1374.2925 1381.1571 1397.4688 1432.0805 1439.5457 1456.3695 1458.2462 1461.6771 1470.9668 1472.8558 1472.9924 1483.6752 1493.0048 1590.2781 1610.5329 1612.9687 1622.1282 1641.2038 1662.9738 1675.8545 1677.9087 2193.2623 2791.8976 2840.0889 2870.7361 2871.1149 2954.6642 2981.0822 2988.7349 2999.9065 3003.4496 3011.5858 3027.2829 3042.2104 3054.2133 3069.0300 3072.5092 3077.0643 3099.7262 3111.7116 3121.2474 3132.6827 3143.8202 3161.6939 3318.8889 3475.6885 3499.7909 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