Gaussian 09 GINC-KIMIK2075 CBGUSER 000131499 EM64L-G09RevD.01 16-Jul-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 346.23169999999976 0 1 AuxInfo=1/0/N:15,16,18,19,27,25,26,23,24,9,14,21,10,12,22,8,20,11,13,17,6,5,7,3,1,2,4/E:(1,2)(3,4)(6,7)(8,9)/CRV:5.3,6.3,7.3,8.3,9.3,15.3,17.3,19.3,20.3,24.1,25.1,26.1/rA:58O1O1O1ONNNCCCCCC3CCCC3CCC3CC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s4;;s8;s9;s5;s11;s1s5s8;s8;s10;s10;s2s6s11;s12;s12;s3s7s14;s6;s21;s22;s22;s23;s24;s25s26;s8;s9;s9;s10;s11;s12;s14;s14;s5;s15;s15;s15;s16;s16;s16;s18;s18;s18;s19;s19;s19;s6;s21;s21;s7;s23;s24;s4;s25;s26;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-7894.inp" -scrdir="/scratch/" chk=000131499.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 000131499 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 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 1 2 3 4 4 5 5 5 6 6 6 7 7 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 14 14 14 15 15 15 16 16 16 18 18 18 19 19 19 21 21 21 22 22 23 23 24 24 25 25 26 26 27 13 17 20 7 55 11 13 36 17 21 49 20 52 9 13 14 28 10 29 30 15 16 31 12 17 32 18 19 33 20 34 35 37 38 39 40 41 42 43 44 45 46 47 48 22 50 51 23 24 25 53 26 54 27 56 27 57 58 1.2308 1.2293 1.2292 1.4011 0.9721 1.4441 1.3846 1.0152 1.3876 1.4448 1.0157 1.3715 1.0135 1.5422 1.5281 1.5393 1.0989 1.5435 1.0977 1.0968 1.5293 1.5315 1.0973 1.5434 1.5273 1.0982 1.5324 1.5318 1.0983 1.5159 1.0975 1.0968 1.0949 1.0951 1.0953 1.0964 1.0923 1.0947 1.0943 1.096 1.094 1.0951 1.0951 1.0953 1.5013 1.0965 1.0959 1.395 1.395 1.3949 1.0869 1.3949 1.0865 1.3947 1.0862 1.395 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 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 7 11 11 13 17 17 21 4 4 20 9 9 9 13 13 14 8 8 8 10 10 29 9 9 9 15 15 16 5 5 5 12 12 17 11 11 11 18 18 19 1 1 5 8 8 8 20 20 34 10 10 10 37 37 38 10 10 10 40 40 41 2 2 6 12 12 12 43 43 44 12 12 12 46 46 47 3 3 7 6 6 6 22 22 50 21 21 23 22 22 25 22 22 26 23 23 27 24 24 27 25 25 26 4 5 5 5 6 6 6 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 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 21 21 21 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 55 13 36 36 21 49 49 20 52 52 13 14 28 14 28 28 10 29 30 29 30 30 15 16 31 16 31 31 12 17 32 17 32 32 18 19 33 19 33 33 5 8 8 20 34 35 34 35 35 37 38 39 38 39 39 40 41 42 41 42 42 6 11 11 43 44 45 44 45 45 46 47 48 47 48 48 7 14 14 22 50 51 50 51 51 23 24 24 25 53 53 26 54 54 27 56 56 27 57 57 26 58 58 100.1821 122.5087 118.6671 118.7059 123.0091 119.4533 117.5375 115.8183 117.1253 126.631 112.2907 111.2497 107.561 110.0389 107.4752 108.0294 115.0399 110.5147 109.2816 109.5409 106.5256 105.4282 112.5338 109.6304 108.7764 109.6253 107.7724 108.3993 113.1916 108.0086 107.023 112.1973 108.1693 108.0089 113.1198 111.05 107.8906 109.8344 107.0759 107.624 124.7783 121.0362 114.1855 111.7397 110.6679 111.0112 108.6192 108.5732 106.0274 110.6 110.9617 111.1935 107.8104 108.0085 108.1373 110.2741 111.7094 111.9101 105.996 107.2311 109.4555 124.8577 122.9242 112.1919 112.1293 110.2564 111.5591 107.3712 108.3453 106.9528 111.7891 110.799 110.5818 108.1608 107.7118 107.6414 125.4273 121.6393 112.9284 111.9772 109.4466 107.491 110.368 110.5496 106.8356 119.9978 120.0114 119.9908 120.0049 120.6929 119.3021 119.999 120.8306 119.1702 120.0054 120.0029 119.9917 120.0023 119.9929 120.0047 119.9975 120.0082 119.9942 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 55 55 13 13 13 36 36 36 11 11 36 36 21 21 49 49 17 17 17 49 49 49 4 4 52 52 13 13 13 14 14 14 28 28 28 9 9 14 14 28 28 9 9 9 13 13 13 28 28 28 8 8 8 29 29 29 30 30 30 9 9 9 16 16 16 31 31 31 9 9 9 15 15 15 31 31 31 5 5 5 17 17 17 32 32 32 5 5 12 12 32 32 11 11 11 19 19 19 33 33 33 11 11 11 18 18 18 33 33 33 8 8 34 34 35 35 6 6 50 50 51 51 21 21 24 24 21 21 23 23 22 22 53 53 22 22 54 54 23 23 56 56 24 24 57 57 4 4 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 21 21 21 21 21 21 22 22 22 22 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 7 7 11 11 11 11 11 11 13 13 13 13 17 17 17 17 21 21 21 21 21 21 20 20 20 20 9 9 9 9 9 9 9 9 9 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 10 10 10 10 10 10 10 10 10 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 12 12 12 12 12 12 12 12 12 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 22 22 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 27 27 27 27 27 20 52 12 17 32 12 17 32 1 8 1 8 2 11 2 11 22 50 51 22 50 51 3 14 3 14 10 29 30 10 29 30 10 29 30 1 5 1 5 1 5 20 34 35 20 34 35 20 34 35 15 16 31 15 16 31 15 16 31 37 38 39 37 38 39 37 38 39 40 41 42 40 41 42 40 41 42 18 19 33 18 19 33 18 19 33 2 6 2 6 2 6 43 44 45 43 44 45 43 44 45 46 47 48 46 47 48 46 47 48 3 7 3 7 3 7 23 24 23 24 23 24 25 53 25 53 26 54 26 54 27 56 27 56 27 57 27 57 26 58 26 58 25 58 25 58 -95.8863 91.0958 -150.1036 85.0445 -31.0286 33.9049 -90.947 152.9799 0.0042 179.8893 175.9943 -4.1206 -0.0002 -178.1812 -179.9032 1.9157 -89.9967 32.7219 148.3991 89.9081 -147.3733 -31.6961 0.001 179.1927 172.2531 -8.5552 -82.4091 42.2695 157.8528 153.7587 -81.5627 34.0206 35.6346 160.3132 -84.1035 -31.6105 148.4997 92.8938 -86.996 -149.705 30.4052 -79.159 159.6571 42.2058 155.7387 34.5548 -82.8966 38.6822 -82.5017 160.047 -177.7154 60.0047 -58.3685 57.0977 -65.1822 176.4446 -56.4652 -178.7452 62.8817 58.6247 178.2229 -61.3738 -179.0925 -59.4943 60.909 -61.3049 58.2933 178.6966 172.9714 -69.4303 53.7 48.974 166.5723 -70.2974 -68.4218 49.1765 172.3068 -63.9384 60.0918 177.8112 58.6142 -177.3556 -59.6362 177.6494 -58.3204 59.399 36.1003 -145.6779 -89.3422 88.8796 151.5284 -30.2498 61.4028 -179.018 -60.3328 -63.2901 56.2891 174.9743 -179.8738 -60.2947 58.3905 -65.737 54.9874 174.2572 60.1427 -179.1329 -59.863 176.3817 -62.8939 56.376 89.2294 -89.997 -148.406 32.3676 -33.536 147.2376 -89.9829 89.9974 147.8231 -32.1966 29.8464 -150.1733 179.985 0.1032 0.0047 -179.8771 -179.9864 0.1261 -0.0062 -179.8936 0.0022 -179.9609 179.8856 -0.0775 0.0007 179.9599 179.8901 -0.1508 -0.0076 -179.9655 179.9555 -0.0024 0.0061 179.964 -179.953 0.0049 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 317 348 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= 25200 NPrTT= 126913 LenC2= 21078 LenP2D= 62940. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 332 RedAO= T EigKep= 9.61D-04 NBF= 332 NBsUse= 332 1.00D-06 EigRej= -1.00D+00 NBFU= 332 Using GEDIIS/GDIIS optimizer. local minimum Step number 51 out of a maximum of 317 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00122 0.00129 0.00163 0.00221 0.00267 0.00290 0.00308 0.00344 0.00384 0.00428 0.00447 0.00500 0.00603 0.00773 0.01141 0.01149 0.01335 0.01556 0.01595 0.01650 0.01938 0.02145 0.02154 0.02158 0.02158 0.02161 0.02165 0.02170 0.02182 0.02606 0.03082 0.03348 0.03456 0.03551 0.03829 0.04114 0.04357 0.04433 0.04682 0.04713 0.04779 0.04922 0.05067 0.05134 0.05239 0.05282 0.05355 0.05398 0.05421 0.05485 0.05497 0.05508 0.05594 0.05612 0.05636 0.05648 0.06032 0.06614 0.06887 0.08950 0.09415 0.10054 0.12273 0.12823 0.13285 0.14396 0.14854 0.15349 0.15517 0.15855 0.15921 0.15955 0.15983 0.15995 0.15997 0.16003 0.16007 0.16015 0.16020 0.16033 0.16057 0.16111 0.16123 0.16139 0.16337 0.16581 0.16729 0.17092 0.17253 0.17700 0.18391 0.18884 0.19034 0.19292 0.21260 0.21904 0.21978 0.22064 0.22520 0.22770 0.23255 0.23785 0.24257 0.24819 0.25347 0.25458 0.26327 0.26591 0.27437 0.27958 0.28711 0.29183 0.29326 0.29607 0.29659 0.30044 0.30631 0.31717 0.32201 0.32915 0.33027 0.33426 0.33828 0.33882 0.33921 0.33963 0.34009 0.34039 0.34109 0.34144 0.34178 0.34183 0.34211 0.34226 0.34241 0.34250 0.34268 0.34306 0.34376 0.34492 0.34664 0.35173 0.35226 0.35261 0.35273 0.35339 0.35661 0.35817 0.36713 0.38523 0.39778 0.42433 0.42865 0.44812 0.45010 0.45269 0.45815 0.46382 0.46540 0.46552 0.46768 0.47635 0.48118 0.51969 0.55398 0.80533 0.88204 0.91232 RFO step: Lambda=-4.45262231D-08. 1 2 3 0.00187036 0.00000161 0.00000000 0.00000089 0.00000002 0.00000002 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 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 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 2.40200 2.40787 2.42705 2.71676 1.91834 2.77307 2.61711 1.94198 2.60136 2.79061 1.93195 2.59608 1.92350 2.93694 2.91162 2.96313 2.09760 2.93370 2.09518 2.08889 2.92577 2.92682 2.10171 2.97041 2.92101 2.09527 2.92017 2.92002 2.10054 2.86859 2.09405 2.08872 2.08956 2.09005 2.09256 2.09077 2.08855 2.09162 2.08970 2.08830 2.08775 2.08835 2.08605 2.08933 2.88170 2.08968 2.09206 2.67617 2.68165 2.67263 2.07393 2.66721 2.07283 2.67026 2.07062 2.67543 2.07058 2.07043 1.74801 2.13230 1.99652 2.09915 2.14332 2.07747 2.05957 2.05513 1.96121 2.26594 1.95345 1.94281 1.90904 1.85261 1.91213 1.89220 2.01630 1.88217 1.87869 1.91456 1.89103 1.87625 1.90747 1.98099 1.88032 1.92396 1.88063 1.88730 1.98085 1.86427 1.86872 1.93738 1.88161 1.93024 1.95674 1.92921 1.85429 1.94227 1.88974 1.88774 2.13710 2.12868 2.01623 1.97547 1.91564 1.88844 1.91083 1.90057 1.86976 1.94164 1.94042 1.93033 1.88668 1.88141 1.88104 1.92842 1.96034 1.92816 1.87349 1.88682 1.88404 2.14744 2.11848 2.01706 1.92730 1.92383 1.96022 1.88126 1.88262 1.88617 1.92968 1.95198 1.92478 1.87091 1.88528 1.89913 2.04971 2.20783 2.02562 1.96613 1.83909 1.91535 1.94101 1.91994 1.87898 2.10293 2.10273 2.07740 2.10519 2.08765 2.09034 2.10232 2.08595 2.09491 2.09500 2.09275 2.09544 2.09788 2.09153 2.09376 2.08857 2.09752 2.09710 -0.00477 -3.10516 -1.79303 2.34934 0.28108 1.69916 -0.44167 -2.50992 0.15210 -3.04074 2.92308 -0.26976 -0.00631 -3.12650 -3.06564 0.09735 -2.12002 -0.00081 2.01767 0.94011 3.05931 -1.20539 0.01253 -3.13639 3.10450 -0.04442 -1.43786 0.71057 2.73013 2.77519 -1.35956 0.66000 0.68459 2.83302 -1.43060 -0.89875 2.29382 1.22412 -1.86649 -3.01942 0.17315 -1.25651 2.88620 0.85140 2.89702 0.75654 -1.27827 0.84406 -1.29643 2.95196 -3.00395 1.12392 -0.96517 1.14802 -1.00730 -3.09639 -0.89543 -3.05074 1.14335 0.98797 3.09174 -1.10237 -3.10652 -1.00275 1.08632 -1.05060 1.05317 -3.14095 3.05958 -1.13220 0.97245 0.91331 3.00472 -1.17382 -1.13849 0.95292 3.05757 -1.08153 1.09650 3.14054 1.01839 -3.08677 -1.04272 3.13497 -0.97019 1.07386 0.33217 -2.83044 -1.83559 1.28499 2.35983 -0.80277 1.07107 -3.13536 -1.03109 -1.09972 0.97704 3.08131 3.11101 -1.09542 1.00886 -1.15039 0.93309 3.04894 1.03586 3.11933 -1.04800 3.10950 -1.09020 1.02565 1.08133 -2.05218 -3.05871 0.09097 -1.01969 2.12999 -2.21344 0.94520 2.00957 -1.11498 -0.07051 3.08812 -3.12105 0.01847 0.00374 -3.13992 3.12338 -0.01351 -0.00142 -3.13830 -0.00383 3.14049 3.13983 0.00097 -0.00081 -3.13856 3.13605 -0.00170 0.00155 -3.13962 3.14041 -0.00076 0.00075 -3.14126 3.13850 -0.00351 -0.00003 -0.00002 0.00003 0.00000 -0.00002 -0.00001 -0.00001 0.00001 0.00001 -0.00002 -0.00001 0.00003 0.00001 -0.00002 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00002 0.00000 0.00001 0.00000 0.00003 0.00001 -0.00001 0.00001 0.00000 0.00000 -0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 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-0.00020 0.00000 0.00018 0.00007 -0.00005 -0.00003 -0.00008 0.00008 0.00001 -0.00001 0.00012 -0.00010 -0.00013 -0.00007 0.00016 0.00005 -0.00012 0.00013 0.00008 0.00000 -0.00002 0.00000 -0.00006 -0.00001 -0.00001 0.00000 -0.00002 -0.00008 0.00007 0.00005 -0.00006 0.00006 -0.00001 0.00000 0.00001 0.00007 -0.00001 0.00001 -0.00007 -0.00005 0.00001 0.00000 0.00004 -0.00005 0.00004 0.00002 -0.00007 0.00005 0.00006 0.00003 0.00008 -0.00009 -0.00002 -0.00007 0.00007 -0.00002 -0.00006 0.00001 0.00004 -0.00006 0.00005 0.00005 -0.00011 0.00003 -0.00004 0.00001 0.00002 -0.00004 0.00003 -0.00006 0.00003 0.00003 -0.00002 -0.00018 -0.00039 -0.00023 -0.00048 -0.00050 -0.00034 -0.00059 -0.00047 -0.00035 -0.00034 -0.00022 0.00069 0.00112 0.00014 0.00057 -0.00026 -0.00031 -0.00033 0.00029 0.00024 0.00021 -0.00023 -0.00079 -0.00004 -0.00060 -0.00005 -0.00023 -0.00022 -0.00030 -0.00047 -0.00046 -0.00004 -0.00022 -0.00021 0.00008 -0.00003 0.00029 0.00018 0.00001 -0.00010 0.00011 0.00019 -0.00002 -0.00019 -0.00011 -0.00032 -0.00001 0.00007 -0.00013 -0.00062 -0.00041 -0.00052 -0.00055 -0.00034 -0.00045 -0.00041 -0.00020 -0.00031 0.00108 0.00114 0.00112 0.00090 0.00096 0.00094 0.00095 0.00101 0.00098 0.00001 -0.00010 -0.00006 0.00029 0.00017 0.00022 0.00019 0.00008 0.00013 -0.00105 -0.00114 -0.00116 -0.00100 -0.00109 -0.00112 -0.00089 -0.00098 -0.00101 -0.00012 -0.00055 -0.00004 -0.00047 -0.00004 -0.00046 -0.00055 -0.00057 -0.00061 -0.00048 -0.00049 -0.00054 -0.00049 -0.00051 -0.00055 -0.00094 -0.00090 -0.00084 -0.00094 -0.00091 -0.00085 -0.00089 -0.00085 -0.00079 0.00226 0.00287 0.00211 0.00273 0.00223 0.00284 -0.00106 -0.00088 -0.00108 -0.00091 -0.00093 -0.00075 0.00022 0.00016 0.00004 -0.00001 -0.00018 -0.00017 -0.00001 0.00000 -0.00003 -0.00003 0.00003 0.00002 -0.00005 0.00000 -0.00006 -0.00001 -0.00003 0.00000 -0.00002 0.00000 0.00006 0.00004 0.00002 -0.00001 2.40192 2.40781 2.42703 2.71677 1.91827 2.77300 2.61712 1.94193 2.60142 2.79052 1.93193 2.59607 1.92350 2.93681 2.91160 2.96320 2.09762 2.93360 2.09520 2.08896 2.92578 2.92689 2.10171 2.97049 2.92106 2.09521 2.92024 2.92002 2.10052 2.86853 2.09406 2.08870 2.08954 2.09005 2.09259 2.09077 2.08857 2.09163 2.08967 2.08831 2.08774 2.08837 2.08605 2.08933 2.88167 2.08969 2.09209 2.67619 2.68162 2.67263 2.07393 2.66721 2.07285 2.67029 2.07062 2.67542 2.07058 2.07043 1.74781 2.13222 1.99659 2.09919 2.14326 2.07752 2.05962 2.05505 1.96120 2.26604 1.95364 1.94285 1.90905 1.85269 1.91204 1.89197 2.01632 1.88221 1.87882 1.91439 1.89107 1.87619 1.90730 1.98097 1.88046 1.92391 1.88072 1.88732 1.98079 1.86445 1.86862 1.93719 1.88162 1.93042 1.95681 1.92916 1.85426 1.94218 1.88982 1.88775 2.13709 2.12880 2.01612 1.97533 1.91557 1.88860 1.91088 1.90045 1.86989 1.94171 1.94042 1.93031 1.88668 1.88136 1.88103 1.92841 1.96034 1.92814 1.87341 1.88689 1.88408 2.14738 2.11854 2.01705 1.92729 1.92384 1.96028 1.88125 1.88264 1.88610 1.92963 1.95200 1.92478 1.87096 1.88523 1.89917 2.04973 2.20776 2.02567 1.96619 1.83913 1.91543 1.94093 1.91992 1.87891 2.10301 2.10271 2.07734 2.10521 2.08769 2.09029 2.10237 2.08600 2.09480 2.09503 2.09270 2.09545 2.09790 2.09149 2.09379 2.08851 2.09754 2.09713 -0.00479 -3.10533 -1.79341 2.34911 0.28060 1.69866 -0.44200 -2.51052 0.15164 -3.04109 2.92275 -0.26998 -0.00562 -3.12539 -3.06550 0.09792 -2.12028 -0.00112 2.01734 0.94040 3.05955 -1.20517 0.01230 -3.13717 3.10445 -0.04502 -1.43791 0.71034 2.72991 2.77490 -1.36004 0.65954 0.68455 2.83280 -1.43081 -0.89866 2.29379 1.22442 -1.86631 -3.01941 0.17305 -1.25640 2.88639 0.85138 2.89682 0.75642 -1.27859 0.84405 -1.29635 2.95182 -3.00457 1.12351 -0.96569 1.14746 -1.00764 -3.09685 -0.89583 -3.05094 1.14304 0.98906 3.09288 -1.10125 -3.10562 -1.00179 1.08726 -1.04965 1.05417 -3.13996 3.05959 -1.13230 0.97239 0.91360 3.00489 -1.17360 -1.13829 0.95300 3.05769 -1.08257 1.09536 3.13938 1.01739 -3.08786 -1.04384 3.13408 -0.97117 1.07285 0.33204 -2.83099 -1.83564 1.28452 2.35979 -0.80324 1.07052 -3.13593 -1.03170 -1.10020 0.97654 3.08077 3.11052 -1.09592 1.00830 -1.15132 0.93218 3.04810 1.03492 3.11842 -1.04885 3.10862 -1.09106 1.02486 1.08358 -2.04931 -3.05660 0.09369 -1.01747 2.13283 -2.21450 0.94432 2.00849 -1.11589 -0.07144 3.08737 -3.12084 0.01863 0.00378 -3.13993 3.12320 -0.01368 -0.00143 -3.13830 -0.00386 3.14046 3.13986 0.00099 -0.00086 -3.13856 3.13599 -0.00171 0.00153 -3.13962 3.14039 -0.00076 0.00081 -3.14122 3.13851 -0.00352 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000035 0.000008 0.007066 0.001870 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.598132e-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 1 2 3 4 4 5 5 5 6 6 6 7 7 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 14 14 14 15 15 15 16 16 16 18 18 18 19 19 19 21 21 21 22 22 23 23 24 24 25 25 26 26 27 13 17 20 7 55 11 13 36 17 21 49 20 52 9 13 14 28 10 29 30 15 16 31 12 17 32 18 19 33 20 34 35 37 38 39 40 41 42 43 44 45 46 47 48 22 50 51 23 24 25 53 26 54 27 56 27 57 58 1.2711 1.2742 1.2843 1.4376 1.0151 1.4674 1.3849 1.0277 1.3766 1.4767 1.0223 1.3738 1.0179 1.5542 1.5408 1.568 1.11 1.5524 1.1087 1.1054 1.5483 1.5488 1.1122 1.5719 1.5457 1.1088 1.5453 1.5452 1.1116 1.518 1.1081 1.1053 1.1057 1.106 1.1073 1.1064 1.1052 1.1068 1.1058 1.1051 1.1048 1.1051 1.1039 1.1056 1.5249 1.1058 1.1071 1.4162 1.4191 1.4143 1.0975 1.4114 1.0969 1.413 1.0957 1.4158 1.0957 1.0956 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 7 11 11 13 17 17 21 4 4 20 9 9 9 13 13 14 8 8 8 10 10 29 9 9 9 15 15 16 5 5 5 12 12 17 11 11 11 18 18 19 1 1 5 8 8 8 20 20 34 10 10 10 37 37 38 10 10 10 40 40 41 2 2 6 12 12 12 43 43 44 12 12 12 46 46 47 3 3 7 6 6 6 22 22 50 21 21 23 22 22 25 22 22 26 23 23 27 24 24 27 25 25 26 4 5 5 5 6 6 6 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 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 21 21 21 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 55 13 36 36 21 49 49 20 52 52 13 14 28 14 28 28 10 29 30 29 30 30 15 16 31 16 31 31 12 17 32 17 32 32 18 19 33 19 33 33 5 8 8 20 34 35 34 35 35 37 38 39 38 39 39 40 41 42 41 42 42 6 11 11 43 44 45 44 45 45 46 47 48 47 48 48 7 14 14 22 50 51 50 51 51 23 24 24 25 53 53 26 54 54 27 56 56 27 57 57 26 58 58 100.1534 122.1718 114.3919 120.2727 122.8034 119.0303 118.0049 117.75 112.3691 129.8291 111.9242 111.315 109.38 106.147 109.5572 108.4149 115.5254 107.8406 107.6409 109.6961 108.3479 107.5013 109.29 113.5026 107.7344 110.2351 107.7522 108.1342 113.4944 106.8149 107.0698 111.0039 107.8085 110.5946 112.113 110.5353 106.2429 111.2837 108.2739 108.1596 122.4468 121.9644 115.5212 113.1859 109.7581 108.1999 109.4826 108.8945 107.1295 111.2476 111.1778 110.5996 108.0986 107.7971 107.7754 110.4906 112.3192 110.4756 107.3433 108.1067 107.9474 123.0391 121.38 115.5693 110.4259 110.2275 112.3122 107.7882 107.8663 108.0699 110.5626 111.8405 110.2815 107.1955 108.0188 108.8119 117.4397 126.4991 116.0596 112.6507 105.3723 109.7412 111.2118 110.0044 107.6575 120.4892 120.4775 119.0262 120.6186 119.6134 119.7679 120.4541 119.5161 120.0293 120.0345 119.9056 120.0597 120.1998 119.836 119.9638 119.6664 120.1789 120.1547 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 55 55 13 13 13 36 36 36 11 11 36 36 21 21 49 49 17 17 17 49 49 49 4 4 52 52 13 13 13 14 14 14 28 28 28 9 9 14 14 28 28 9 9 9 13 13 13 28 28 28 8 8 8 29 29 29 30 30 30 9 9 9 16 16 16 31 31 31 9 9 9 15 15 15 31 31 31 5 5 5 17 17 17 32 32 32 5 5 12 12 32 32 11 11 11 19 19 19 33 33 33 11 11 11 18 18 18 33 33 33 8 8 34 34 35 35 6 6 50 50 51 51 21 21 24 24 21 21 23 23 22 22 53 53 22 22 54 54 23 23 56 56 24 24 57 4 4 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 21 21 21 21 21 21 22 22 22 22 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 7 7 11 11 11 11 11 11 13 13 13 13 17 17 17 17 21 21 21 21 21 21 20 20 20 20 9 9 9 9 9 9 9 9 9 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 10 10 10 10 10 10 10 10 10 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 12 12 12 12 12 12 12 12 12 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 22 22 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 27 27 27 27 20 52 12 17 32 12 17 32 1 8 1 8 2 11 2 11 22 50 51 22 50 51 3 14 3 14 10 29 30 10 29 30 10 29 30 1 5 1 5 1 5 20 34 35 20 34 35 20 34 35 15 16 31 15 16 31 15 16 31 37 38 39 37 38 39 37 38 39 40 41 42 40 41 42 40 41 42 18 19 33 18 19 33 18 19 33 2 6 2 6 2 6 43 44 45 43 44 45 43 44 45 46 47 48 46 47 48 46 47 48 3 7 3 7 3 7 23 24 23 24 23 24 25 53 25 53 26 54 26 54 27 56 27 56 27 57 27 57 26 58 26 58 25 58 25 -0.2732 -177.9123 -102.7328 134.6072 16.1049 97.3544 -25.3056 -143.8079 8.7147 -174.2216 167.4804 -15.4559 -0.3616 -179.1354 -175.6483 5.5779 -121.4681 -0.0467 115.6041 53.8643 175.2857 -69.0635 0.7179 -179.7018 177.8747 -2.545 -82.3834 40.7124 156.425 159.0069 -77.8973 37.8152 39.2243 162.3201 -81.9674 -51.4945 131.4263 70.1371 -106.9421 -173.0001 9.9207 -71.9925 165.367 48.7814 165.9869 43.3464 -73.2392 48.3608 -74.2797 169.1347 -172.1136 64.396 -55.3004 65.7765 -57.714 -177.4103 -51.3041 -174.7946 65.5091 56.6068 177.1439 -63.1611 -177.9904 -57.4533 62.2417 -60.1952 60.342 -179.9631 175.301 -64.87 55.7173 52.3288 172.1579 -67.2548 -65.2306 54.5985 175.1858 -61.967 62.8247 179.94 58.3495 -176.8587 -59.7434 179.6204 -55.5878 61.5274 19.0317 -162.1723 -105.1718 73.6242 135.2084 -45.9956 61.3678 -179.6429 -59.077 -63.0093 55.9801 176.546 178.2479 -62.7628 57.8032 -65.9124 53.462 174.6917 59.3502 178.7246 -60.0458 178.1615 -62.4641 58.7655 61.9554 -117.5813 -175.2512 5.2121 -58.4241 122.0392 -126.8207 54.1559 115.1399 -63.8836 -4.0401 176.9364 -178.8232 1.0583 0.2143 -179.9042 178.9563 -0.774 -0.0813 -179.8116 -0.2195 179.9368 179.8991 0.0554 -0.0464 -179.8263 179.6825 -0.0974 0.089 -179.8871 179.9325 -0.0436 0.0429 -179.981 179.8225 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 346.23169999999976 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C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 25 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 26 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 27 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 46 H 1S 2S 47 H 1S 2S 48 H 1S 2S 49 H 1S 2S 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 -3.1727 6.5241 1.1234 7.3411 -183.9461 -148.9577 -161.3382 13.9164 19.1276 -7.7271 -19.1988 15.7896 3.4091 13.9164 19.1276 -7.7271 -290.1469 39.7651 -2.1851 -60.4224 95.6891 21.2853 15.9207 -3.1806 -5.4226 -1.2251 -13271.1187 -4795.1239 -980.1325 406.1878 550.1318 113.4800 6.2557 70.6762 -2.6153 -2657.3317 -1765.5802 -973.9149 -38.7265 40.2110 -11.3865 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 346.23169999999976 AuxInfo=1/0/N:15,16,18,19,27,25,26,23,24,9,14,21,10,12,22,8,20,11,13,17,6,5,7,3,1,2,4/E:(1,2)(3,4)(6,7)(8,9)/CRV:5.3,6.3,7.3,8.3,9.3,15.3,17.3,19.3,20.3,24.1,25.1,26.1/rA:58O1O1O1ONNNCCCCCC3CCCC3CCC3CC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s4;;s8;s9;s5;s11;s1s5s8;s8;s10;s10;s2s6s11;s12;s12;s3s7s14;s6;s21;s22;s22;s23;s24;s25s26;s8;s9;s9;s10;s11;s12;s14;s14;s5;s15;s15;s15;s16;s16;s16;s18;s18;s18;s19;s19;s19;s6;s21;s21;s7;s23;s24;s4;s25;s26;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2838970 0.0793809 0.0674718 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= 312 314 314 314 315 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 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= 25200 NPrTT= 126913 LenC2= 20125 LenP2D= 59712. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 332 RedAO= T EigKep= 9.78D-04 NBF= 332 NBsUse= 332 1.00D-06 EigRej= -1.00D+00 NBFU= 332 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 314 315 315 315 315 MxSgAt= 58 MxSgA2= 58. 1 Closed 1 0 1 -1243.52379718040 -1243.15277527474 0.371021905658 -1243.95272804770 -0.799952772964 -1244.12195506386 -0.169227016160 -1244.21967596491 -0.097720901044 -1244.23328681385 -0.013610848941 -1244.23582092633 -0.002534112481 -1244.23604322381 -0.000222297485 -1244.23606847746 -0.000025253647 -1244.23607387094 -0.000005393480 -1244.23632701228 -0.000253141336 -1244.23633353498 -0.000006522705 -1244.23633115175 0.000002383229 -1244.23633395482 -0.000002803063 -1244.23633404363 -0.000000088814 -1244.23633404495 -0.000000001320 -1244.23633404512 -0.000000000172 -1244.23633404515 -0.000000000023 -1244.23633404512 0.000000000028 -1244.23633405 19 1.239762656857e+03 -8.088956069827e+03 3.012025037609e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 353322 IEndB= 353322 NGot= 402653184 MDV= 402427059 LenX= 402427059 LenY= 402316394 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. -1.24824025e+00 2.56676054e+00 4.41989756e-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 57 58 8 8 8 8 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.035014588 -0.004687705 -0.036970680 -0.000168127 -0.019783975 0.047101116 0.026388557 -0.038711821 0.004033264 0.019622676 0.015174642 0.003932730 0.012519495 0.000472724 -0.006488999 0.015121512 0.007813436 0.004925892 -0.005980813 -0.001655093 -0.005100953 -0.001505326 -0.008597760 0.005660134 0.007006582 -0.010036115 0.004326925 -0.010930529 0.006607472 -0.006893429 -0.001197060 -0.000932308 -0.004313884 0.006875326 0.003831070 0.004067311 0.027845190 0.003670910 0.028598147 0.001414147 0.012012185 -0.007013176 0.006373141 -0.000595248 -0.002181311 -0.004305159 -0.002779744 0.009816728 -0.015992443 0.021831397 -0.045971811 -0.005527838 0.002915948 0.003159644 -0.001589887 0.001185369 -0.004684384 -0.031491475 0.019090887 -0.021704555 -0.010503500 0.004249374 0.005776626 -0.001039394 0.010307543 0.004357590 -0.004300128 0.001739834 -0.007532137 0.004077764 -0.004739870 0.010203730 -0.005991527 -0.001819845 -0.010538062 0.003209288 -0.007823274 0.006138256 -0.003844410 -0.012366651 -0.002460154 0.002114323 0.002210277 0.008232893 -0.005382579 0.002892866 -0.004695104 0.009195235 0.000489837 -0.001797356 0.005789669 0.002520814 0.007087305 -0.000387289 -0.001569059 -0.006445434 -0.006908176 0.001011732 -0.002519236 -0.003070712 0.008439400 -0.001545071 -0.000124851 -0.004153555 -0.001886163 0.000305191 -0.000678657 0.005025921 0.006451893 -0.005124533 -0.001442223 -0.003506870 -0.002360061 0.005224600 -0.004139065 -0.001581203 -0.005778188 -0.004176189 -0.003632073 0.005807202 -0.002029011 0.008842125 -0.000263641 -0.001624067 0.001260685 -0.005798149 0.006170272 -0.003953441 0.003553849 0.002671629 0.005762294 -0.000298108 -0.003270727 -0.003431524 0.004894893 0.005424366 -0.003688586 0.001191057 0.000424073 -0.001601946 -0.007298545 0.001168803 0.006151246 0.000998093 0.002765391 -0.001708418 -0.005010331 0.003670415 0.000281093 0.005051581 -0.005583069 0.003870423 -0.002114469 -0.001238455 0.007499599 -0.003488840 -0.001884873 0.006397032 -0.003404984 0.004280416 0.003885219 0.004000091 0.006131510 -0.011818931 0.025197483 -0.003805172 -0.001412464 -0.005386239 0.001696387 -0.004816513 0.004094041 -0.002199945 -0.006357062 -0.001431483 0.047101116 0.010540335 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1244.27957188639 -1244.27959516451 -0.000023278120 -1244.27959450442 0.000000660087 -1244.27959528034 -0.000000775918 -1244.27959529210 -0.000000011757 -1244.27959529774 -0.000000005648 -1244.27959529813 -0.000000000383 -1244.27959529817 -0.000000000048 -1244.27959529812 0.000000000050 -1244.27959530 9 1.238101721960e+03 -7.881689160218e+03 2.909128613746e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 353322 IEndB= 353322 NGot= 402653184 MDV= 402427059 LenX= 402427059 LenY= 402316394 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.812197 -18.752365 -18.748571 -18.733162 -14.085863 -14.047071 -14.027552 -10.016699 -10.014636 -9.999464 -9.957173 -9.951002 -9.928147 -9.925107 -9.923129 -9.923097 -9.917654 -9.917169 -9.916346 -9.916006 -9.914846 -9.893664 -9.890406 -9.886541 -9.878954 -9.871485 -9.870522 -1.017959 -0.966030 -0.945695 -0.936851 -0.864368 -0.848742 -0.800662 -0.787256 -0.748946 -0.733694 -0.711099 -0.704305 -0.684650 -0.665787 -0.640007 -0.625685 -0.621391 -0.602617 -0.586684 -0.572811 -0.557357 -0.552651 -0.543704 -0.535501 -0.516738 -0.496258 -0.489893 -0.486888 -0.471147 -0.465585 -0.439284 -0.434804 -0.425337 -0.424022 -0.421385 -0.410048 -0.408089 -0.401629 -0.395788 -0.386678 -0.384689 -0.381810 -0.375381 -0.371334 -0.366886 -0.364446 -0.357761 -0.347614 -0.345913 -0.343270 -0.341011 -0.339093 -0.335271 -0.332062 -0.329161 -0.324875 -0.315372 -0.309458 -0.306504 -0.305167 -0.303767 -0.299186 -0.297706 -0.289457 -0.273968 -0.269381 -0.265012 -0.245405 -0.237533 -0.231872 -0.225686 -0.222112 -0.218867 -0.203610 -0.200092 -0.052606 -0.049650 -0.041786 -0.038000 -0.018630 0.003850 0.039143 0.048179 0.054802 0.071470 0.076822 0.082816 0.087733 0.091916 0.095532 0.098675 0.106867 0.111547 0.115639 0.119700 0.120399 0.121526 0.125644 0.129198 0.131861 0.132812 0.138756 0.142456 0.143801 0.145567 0.148960 0.152504 0.155278 0.160482 0.164657 0.166398 0.170492 0.174929 0.178026 0.181739 0.183953 0.186650 0.189278 0.197186 0.203116 0.204826 0.207723 0.210800 0.215942 0.219520 0.226824 0.233099 0.236165 0.243146 0.251582 0.254194 0.263746 0.266388 0.270352 0.274254 0.278782 0.281507 0.283884 0.289136 0.293735 0.298437 0.302637 0.308925 0.311920 0.316313 0.327093 0.328589 0.330369 0.334687 0.339910 0.343746 0.345518 0.351799 0.355834 0.360435 0.365182 0.367316 0.368808 0.376981 0.383908 0.387021 0.389914 0.397600 0.398961 0.403307 0.404539 0.413758 0.417787 0.423325 0.432258 0.434583 0.439237 0.441627 0.447131 0.459841 0.461123 0.468275 0.475463 0.477253 0.480725 0.491563 0.495251 0.497333 0.506074 0.511437 0.516553 0.525220 0.527915 0.546637 0.549054 0.571816 0.576379 0.594906 0.602490 0.607027 0.614435 0.619112 0.629874 0.641318 0.643629 0.653854 0.666549 0.678014 0.687424 0.699856 0.701650 0.710049 0.716323 0.743366 0.761817 0.774313 0.792996 0.805749 0.806336 0.813585 0.817406 0.823104 0.839896 0.853044 0.866034 0.875369 0.886099 0.897221 0.900254 0.908195 0.921297 0.934819 0.939542 0.943068 0.952055 0.961972 0.968163 0.976461 0.983576 0.995443 1.007140 1.019992 1.027491 1.033978 1.045602 1.060338 1.065596 1.076769 1.084466 1.093584 1.104727 1.111286 1.116727 1.123509 1.132519 1.136126 1.151870 1.154279 1.167487 1.172154 1.192074 1.205087 1.213295 1.235066 1.245578 1.264136 1.271658 1.277811 1.284893 1.304449 1.322637 1.337567 1.367910 1.423497 1.456890 1.464019 1.481938 1.517969 1.547795 1.619623 1.685245 1.747633 1.804569 22.297524 22.395500 22.421615 22.503487 22.518911 22.531427 22.546024 22.563601 22.603598 22.615229 22.632495 22.644817 22.646150 22.651826 22.654445 22.666873 22.673148 22.694280 22.712137 22.766807 31.407070 31.489327 31.527750 41.446549 41.545088 41.560767 41.602735 29.118657 29.117505 29.118133 29.117132 22.045988 22.045135 22.044544 15.956540 15.956786 15.956593 15.957208 15.957312 15.955580 15.955799 15.957143 15.959507 15.955070 15.955911 15.955854 15.956245 15.954750 15.960086 15.956704 15.956673 15.956722 15.956787 15.957036 2.349016 2.400919 2.458583 2.707006 2.084603 2.128612 2.267490 1.510503 1.467335 1.448579 1.569134 1.415500 1.606076 1.596645 1.629818 1.576640 1.347628 1.341376 1.660818 1.563574 1.430030 1.619890 1.465252 1.502069 1.406238 1.390840 1.702275 1.299247 1.189265 1.254150 1.286956 1.440697 1.436624 1.292909 1.332478 1.288626 1.166256 1.284937 1.237854 1.329440 1.205118 1.239690 1.424182 1.564475 1.516639 1.577281 1.824895 1.432722 1.602652 1.358031 1.685256 1.421286 1.607235 1.397766 1.124352 1.048480 1.437318 1.365383 1.258999 1.348818 1.261062 1.409055 1.244710 1.904690 1.324982 1.250358 1.317788 1.623237 1.208374 1.949204 2.225476 1.911091 2.043876 2.352531 2.356561 1.516317 1.452119 2.138667 2.059287 2.257901 2.877344 1.263954 1.417589 1.291056 1.055367 1.496700 1.366498 1.355836 1.077164 1.626467 1.240410 1.178848 1.220827 1.436617 1.268097 1.262825 1.153871 1.256532 1.305703 1.320171 1.271234 1.215277 1.347775 1.323463 1.170159 1.172082 1.365299 1.285313 1.269755 1.259912 1.095786 1.254455 1.407951 1.302792 1.432860 1.399695 1.316651 1.433459 1.218416 1.298555 1.150521 1.411787 1.265979 1.354435 1.312448 1.201779 1.556955 1.560036 1.376059 1.415368 1.427244 1.743124 1.690903 1.454831 1.380212 1.481724 1.516981 1.454652 1.585721 1.441283 1.673626 1.776370 1.901681 1.759140 1.640189 1.522908 1.372122 1.438583 1.536506 1.703067 1.514460 1.925270 1.760943 2.065305 1.968176 1.823539 2.001578 2.369223 1.750173 1.942954 2.138454 1.935782 1.800635 1.832858 2.082685 2.013860 2.017830 1.976066 2.237056 2.292025 1.959317 2.280289 2.411219 2.198907 2.458715 2.392767 2.215037 2.351194 2.342548 2.516515 2.117158 2.054194 2.430884 2.235867 2.450271 2.159725 2.185117 2.353578 2.188110 2.172348 1.897444 2.006862 2.096930 2.224012 2.130351 2.550291 2.738578 2.147745 2.221972 2.112642 2.041605 2.305576 2.123337 2.291993 2.320176 2.531853 2.287528 2.372363 2.472285 2.392985 2.590443 2.564168 2.821375 2.580423 2.770974 2.674359 2.691349 2.797563 2.688205 2.716639 2.896728 2.854015 2.944661 2.900578 2.924968 2.853288 2.900894 2.905611 2.795317 2.829220 2.866112 2.725607 2.847294 3.014910 3.008859 2.910872 2.811418 2.831948 2.888162 2.875135 2.801954 2.737566 2.709362 2.916116 2.680036 2.767364 2.760519 2.649571 2.716078 2.716157 2.912125 2.803598 2.691338 2.625839 2.698154 2.776789 2.944214 2.747327 2.736666 3.053928 2.815092 2.811518 2.694977 2.861077 2.770280 2.953535 2.810427 3.022998 3.071301 3.062491 3.007828 3.093376 3.622137 3.874399 4.683275 5.143387 5.157720 5.247292 57.408708 57.410378 57.409326 57.405081 57.410453 57.410873 57.406029 57.407083 57.399772 57.399689 57.394933 57.397538 57.387080 57.393179 57.388388 57.378409 57.395979 57.387496 57.383817 57.381572 80.072700 80.073150 80.073133 105.850272 105.844640 105.842363 105.840809 1.238101721960D+03 PT47635.200S 2017-07-16T13:38:27.000+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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|27 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S|49 H 1S|2S|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 1.13244 0.85922 0.96913 0.84906 1.13833 1.21856 1.05178 0.32268 0.39853 0.28658 1.13243 0.85923 0.96792 0.84817 1.30743 1.04504 1.05727 0.44494 0.35524 0.22542 1.13247 0.85921 0.97516 0.83399 1.19077 1.06753 1.14067 0.35887 0.25173 0.39348 1.13250 0.85920 0.96832 0.93006 1.00535 1.36267 1.02765 0.33978 0.48390 0.23225 1.15911 0.83109 0.81910 0.72608 1.03892 1.01557 1.07685 0.25426 0.18035 0.28970 1.15915 0.83110 0.82662 0.69681 0.96348 1.14822 1.00848 0.05927 0.46371 0.18182 1.15921 0.83109 0.83825 0.68637 0.94275 1.02626 1.10359 0.20063 0.19939 0.35633 1.17427 0.81394 0.72374 0.60822 0.85208 0.89489 0.89834 0.05559 0.09903 0.10052 1.17426 0.81413 0.72205 0.64588 0.93446 0.83925 0.90360 0.19334 0.07713 0.16072 1.17431 0.81414 0.72633 0.52352 0.87546 0.86355 0.88269 0.04930 0.01572 0.11565 1.17425 0.81401 0.72706 0.62151 0.82941 0.86464 0.94581 0.05391 0.03219 0.14576 1.17430 0.81408 0.72530 0.54963 0.89925 0.85318 0.87380 0.11163 0.08662 0.01238 1.17448 0.81389 0.79068 0.22296 0.86777 0.84056 0.79714 0.07800 0.08057 0.11105 1.17421 0.81407 0.72435 0.68424 0.85876 0.93016 0.91195 0.08670 0.23260 0.19552 1.17423 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0.40454 0.41376 0.41779 0.42333 0.43226 0.43458 0.43924 0.44163 0.44713 0.45984 0.46112 0.46828 0.47546 0.47725 0.48072 0.49156 0.49525 0.49733 0.50607 0.51144 0.51655 0.52522 0.52792 0.54664 0.54905 0.57182 0.57638 0.59491 0.60249 0.60703 0.61443 0.61911 0.62987 0.64132 0.64363 0.65385 0.66655 0.67801 0.68742 0.69986 0.70165 0.71005 0.71632 0.74337 0.76182 0.77431 0.79300 0.80575 0.80634 0.81358 0.81741 0.82310 0.83990 0.85304 0.86603 0.87537 0.88610 0.89722 0.90025 0.90820 0.92130 0.93482 0.93954 0.94307 0.95205 0.96197 0.96816 0.97646 0.98358 0.99544 1.00714 1.01999 1.02749 1.03398 1.04560 1.06034 1.06560 1.07677 1.08447 1.09358 1.10473 1.11129 1.11673 1.12351 1.13252 1.13613 1.15187 1.15428 1.16749 1.17215 1.19207 1.20509 1.21330 1.23507 1.24558 1.26414 1.27166 1.27781 1.28489 1.30445 1.32264 1.33757 1.36791 1.42350 1.45689 1.46402 1.48194 1.51797 1.54779 1.61962 1.68524 1.74763 1.80457 22.29752 22.39550 22.42161 22.50349 22.51891 22.53143 22.54602 22.56360 22.60360 22.61523 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16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 25 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 26 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 27 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 46 H 1S 2S 47 H 1S 2S 48 H 1S 2S 49 H 1S 2S 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 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|27 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S|49 H 1S|2S|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 0.85918 0.96971 0.86508 1.19570 1.15307 1.03284 0.43103 0.41590 0.21775 1.13251 0.85920 0.96961 0.86570 1.28824 1.04694 1.04498 0.45442 0.38760 0.23450 1.13253 0.85920 0.96959 0.87294 1.15113 1.06024 1.16281 0.40635 0.27645 0.43730 1.13255 0.85919 0.96825 0.92736 1.06809 1.10889 1.19177 0.36960 0.30309 0.44915 1.15918 0.83105 0.82256 0.74707 1.02362 1.08750 0.99611 0.22557 0.36130 0.15392 1.15917 0.83111 0.82449 0.71785 0.95899 1.16346 0.98619 0.07049 0.47540 0.16785 1.15929 0.83103 0.84375 0.70456 0.97882 1.00817 1.05468 0.24859 0.19542 0.30345 1.17433 0.81398 0.72309 0.62094 0.83225 0.88366 0.90078 0.05389 0.06290 0.12335 1.17429 0.81414 0.72119 0.66402 0.92369 0.82750 0.91176 0.17926 0.05412 0.17701 1.17436 0.81417 0.72564 0.54043 0.84995 0.85569 0.89435 0.01158 0.01602 0.13914 1.17431 0.81400 0.72430 0.64828 0.79695 0.89119 0.91988 0.06615 0.06013 0.12552 1.17439 0.81411 0.72763 0.54906 0.89556 0.82753 0.86979 0.10951 0.03332 0.01994 1.17457 0.81394 0.78853 0.27597 0.83516 0.77921 0.85696 0.10397 0.13332 0.02655 1.17425 0.81412 0.72351 0.68502 0.84970 0.91232 0.91734 0.08867 0.18413 0.19864 1.17427 0.81430 0.72500 0.69965 0.91759 0.86802 0.91309 0.23528 0.14745 0.22601 1.17426 0.81430 0.72407 0.70628 0.87067 0.91657 0.91612 0.14900 0.21824 0.22339 1.17454 0.81399 0.78669 0.28352 0.87957 0.73209 0.86617 0.05712 0.16568 0.04218 1.17424 0.81432 0.72304 0.70446 0.92031 0.90461 0.88438 0.23009 0.20400 0.15852 1.17425 0.81430 0.72522 0.69900 0.88913 0.92209 0.89501 0.18179 0.20220 0.19056 1.17452 0.81403 0.78983 0.23483 0.84991 0.82572 0.80960 0.09515 0.00327 0.10269 1.17426 0.81418 0.72714 0.71101 0.82492 0.93029 0.90289 0.08885 0.19277 0.15614 1.17441 0.81402 0.75625 0.38669 0.90502 0.89492 0.78170 -0.17873 -0.20054 0.18188 1.17440 0.81407 0.75190 0.55384 0.90820 0.92394 0.77861 0.08376 0.21252 0.24000 1.17439 0.81403 0.75193 0.56081 0.93585 0.90020 0.77593 0.19680 0.04222 0.21437 1.17442 0.81416 0.75621 0.52075 0.93001 0.90264 0.77002 0.15157 -0.01950 0.21665 1.17442 0.81413 0.75626 0.52377 0.90695 0.92736 0.76823 -0.01985 0.15348 0.22011 1.17443 0.81417 0.75623 0.53229 0.91470 0.91269 0.77324 0.05801 0.07121 0.23226 0.51501 0.27816 0.50913 0.26449 0.50945 0.23075 0.51636 0.29106 0.50668 0.21504 0.51659 0.29280 0.51216 0.28300 0.50425 0.22854 0.48193 0.18754 0.51114 0.26728 0.51162 0.27906 0.51000 0.28175 0.51118 0.28249 0.51447 0.26153 0.50929 0.27581 0.50945 0.27632 0.51056 0.27459 0.51138 0.24984 0.51052 0.27335 0.50978 0.25518 0.51071 0.27844 0.49463 0.19460 0.50267 0.22976 0.51376 0.25772 0.48806 0.17996 0.51600 0.25214 0.51430 0.23740 0.45838 0.16261 0.51582 0.25522 0.51553 0.25354 0.51549 0.25223 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 O O N N N C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.272751 -0.283697 -0.328537 -0.377953 -0.407864 -0.355001 -0.327766 -0.189172 -0.446984 -0.021327 -0.220726 -0.020830 0.211820 -0.547701 -0.720670 -0.712887 0.198435 -0.717960 -0.693534 0.300451 -0.522456 0.484365 -0.441227 -0.366519 -0.216930 -0.224869 -0.239224 0.206828 0.226386 0.259793 0.192584 0.278273 0.190610 0.204834 0.267208 0.330535 0.221579 0.209317 0.208249 0.206333 0.224000 0.214905 0.214228 0.214852 0.238785 0.216131 0.235039 0.210855 0.310771 0.267574 0.228523 0.331973 0.231862 0.248299 0.379014 0.228964 0.230930 0.232283 0.00000 -1.98416273e+00 1.56309687e+00 -3.20441136e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -5.0432 3.9730 -0.8145 6.4717 -164.0915 -152.0041 -177.5386 7.3826 3.6965 -1.7769 0.4532 12.5407 -12.9939 7.3826 3.6965 -1.7769 -315.8708 -7.8015 -65.8777 -41.3856 56.0037 -81.4718 -12.9905 -17.1597 -28.3634 -12.6744 -15479.8664 -4225.6790 -1134.5320 425.6814 -499.2759 425.1162 61.8442 -400.1788 33.1524 -3129.5515 -2978.4446 -887.0171 53.9888 -88.6289 46.5260 0 -1244.2795953 2.873E-9 1.264E-5 0.3369629,9.3236807,-9.6606436,5.4888112,2.7482465,-1.32105 C01 [X(C20H31N3O4)] -1.9841627 1.5630969 -0.3204411 @ -0.000009691 -0.000001809 0.000029848 -0.000016766 -0.000004951 -0.000023899 0.000000685 -0.000030143 -0.000004549 0.000005591 -0.000011802 0.000012750 0.000012344 -0.000021713 -0.000021190 -0.000029226 -0.000005882 0.000006361 0.000013807 0.000020048 0.000014381 -0.000021075 0.000006626 -0.000015154 -0.000022342 0.000022490 0.000023123 0.000026501 0.000014109 -0.000005030 0.000006155 -0.000063614 0.000001717 -0.000009196 0.000022076 -0.000014782 0.000014050 0.000014003 -0.000042938 0.000009886 -0.000025041 0.000025368 0.000001439 -0.000002426 -0.000001447 -0.000014811 -0.000011727 -0.000017807 0.000020333 0.000016317 0.000033022 0.000019773 -0.000001520 0.000013734 0.000000343 0.000001657 0.000004555 -0.000003793 0.000012683 -0.000033881 0.000031441 -0.000001322 -0.000024942 0.000010026 -0.000013735 0.000012837 0.000003481 0.000004388 0.000008854 -0.000003232 0.000009797 -0.000002205 -0.000002613 -0.000002931 -0.000003115 0.000003493 -0.000005564 -0.000006444 -0.000010623 0.000005460 -0.000002819 0.000000335 -0.000007399 0.000003968 0.000003281 -0.000006433 0.000000638 0.000018451 -0.000011159 -0.000006060 -0.000007817 0.000003330 0.000004942 0.000005257 0.000009809 0.000006165 0.000006699 -0.000001961 -0.000002784 -0.000003496 0.000009180 0.000000214 0.000004732 -0.000010207 0.000002282 -0.000008973 0.000011842 0.000012754 -0.000003685 -0.000003622 -0.000001538 -0.000001689 0.000001984 -0.000002142 0.000000208 0.000002410 -0.000002172 -0.000002686 -0.000007394 0.000009618 0.000000802 0.000005849 0.000002120 0.000000699 0.000004740 0.000004351 -0.000006780 -0.000004242 -0.000009330 -0.000005728 0.000003157 0.000003908 -0.000006298 0.000009868 0.000006080 0.000003301 0.000001727 -0.000001047 0.000007005 -0.000002412 0.000002464 -0.000001067 0.000006386 0.000001826 -0.000001854 0.000007170 0.000007668 -0.000009856 0.000008617 0.000004326 -0.000005084 0.000003153 -0.000003987 -0.000007186 0.000004801 0.000004596 -0.000003965 0.000000080 -0.000003711 0.000002880 -0.000001914 -0.000002567 -0.000012767 0.000014746 -0.000005967 -0.000001452 0.000001918 -0.000000774 0.000000473 0.000000589 -0.000000964 0.000000279 -0.000000082 -0.000001225 346.23169999999976 AuxInfo=1/0/N:15,16,18,19,27,25,26,23,24,9,14,21,10,12,22,8,20,11,13,17,6,5,7,3,1,2,4/E:(1,2)(3,4)(6,7)(8,9)/CRV:5.3,6.3,7.3,8.3,9.3,15.3,17.3,19.3,20.3,24.1,25.1,26.1/rA:58O1O1O1ONNNCCCCCC3CCCC3CCC3CC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s4;;s8;s9;s5;s11;s1s5s8;s8;s10;s10;s2s6s11;s12;s12;s3s7s14;s6;s21;s22;s22;s23;s24;s25s26;s8;s9;s9;s10;s11;s12;s14;s14;s5;s15;s15;s15;s16;s16;s16;s18;s18;s18;s19;s19;s19;s6;s21;s21;s7;s23;s24;s4;s25;s26;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2075 CBGUSER 000131499 EM64L-G09RevD.01 16-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 168 C1[X(C20H31N3O4)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 346.23169999999976 0 1 AuxInfo=1/0/N:15,16,18,19,27,25,26,23,24,9,14,21,10,12,22,8,20,11,13,17,6,5,7,3,1,2,4/E:(1,2)(3,4)(6,7)(8,9)/CRV:5.3,6.3,7.3,8.3,9.3,15.3,17.3,19.3,20.3,24.1,25.1,26.1/rA:58O1O1O1ONNNCCCCCC3CCCC3CCC3CC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s4;;s8;s9;s5;s11;s1s5s8;s8;s10;s10;s2s6s11;s12;s12;s3s7s14;s6;s21;s22;s22;s23;s24;s25s26;s8;s9;s9;s10;s11;s12;s14;s14;s5;s15;s15;s15;s16;s16;s16;s18;s18;s18;s19;s19;s19;s6;s21;s21;s7;s23;s24;s4;s25;s26;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-10352.inp" -scrdir="/scratch/" chk=000131499-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000131499 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 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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| 0.000180 0.000043 0.062064 0.022773 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.667284e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2490.1791887268 332 772 332 102 102 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 C20H31N3O4 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 0 346.23169999999976 AuxInfo=1/0/N:15,16,18,19,27,25,26,23,24,9,14,21,10,12,22,8,20,11,13,17,6,5,7,3,1,2,4/E:(1,2)(3,4)(6,7)(8,9)/CRV:5.3,6.3,7.3,8.3,9.3,15.3,17.3,19.3,20.3,24.1,25.1,26.1/rA:58O1O1O1ONNNCCCCCC3CCCC3CCC3CC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s4;;s8;s9;s5;s11;s1s5s8;s8;s10;s10;s2s6s11;s12;s12;s3s7s14;s6;s21;s22;s22;s23;s24;s25s26;s8;s9;s9;s10;s11;s12;s14;s14;s5;s15;s15;s15;s16;s16;s16;s18;s18;s18;s19;s19;s19;s6;s21;s21;s7;s23;s24;s4;s25;s26;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2838970 0.0793809 0.0674718 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= 25200 NPrTT= 126913 LenC2= 20125 LenP2D= 59712. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 332 RedAO= T EigKep= 9.78D-04 NBF= 332 NBsUse= 332 1.00D-06 EigRej= -1.00D+00 NBFU= 332 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 314 315 315 315 315 MxSgAt= 58 MxSgA2= 58. 1 Closed 1 0 1 -1243.61279908117 -1243.30768005920 0.305119021967 -1244.00055258526 -0.692872526061 -1244.11084609407 -0.110293508804 -1244.26211227668 -0.151266182617 -1244.27522350010 -0.013111223420 -1244.27893836113 -0.003714861023 -1244.27948503884 -0.000546677713 -1244.27954196837 -0.000056929530 -1244.27957590563 -0.000033937262 -1244.27958059953 -0.000004693901 -1244.27957803860 0.000002560937 -1244.27958432892 -0.000006290329 -1244.27958461643 -0.000000287504 -1244.27958462382 -0.000000007391 -1244.27958462415 -0.000000000331 -1244.27958462426 -0.000000000113 -1244.27958462425 0.000000000009 -1244.27958462 18 1.238101814130e+03 -7.881689094929e+03 2.909128507448e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 353878 IEndB= 353878 NGot= 402653184 MDV= 402426503 LenX= 402426503 LenY= 402315838 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= 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= 402652268 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= 660000000 NMat= 177 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= 177 NMatS0= 177 NMatT0= 0 NMatD0= 177 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 177 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 174 vectors produced by pass 0 Test12= 2.35D-14 1.00D-09 XBig12= 3.82D+02 6.97D+00. AX will form 174 AO Fock derivatives at one time. 174 vectors produced by pass 1 Test12= 2.35D-14 1.00D-09 XBig12= 1.34D+02 2.33D+00. 174 vectors produced by pass 2 Test12= 2.35D-14 1.00D-09 XBig12= 3.57D-01 6.58D-02. 174 vectors produced by pass 3 Test12= 2.35D-14 1.00D-09 XBig12= 1.06D-04 8.47D-04. 97 vectors produced by pass 4 Test12= 2.35D-14 1.00D-09 XBig12= 1.87D-08 1.43D-05. 5 vectors produced by pass 5 Test12= 2.35D-14 1.00D-09 XBig12= 2.00D-12 1.42D-07. 2 vectors produced by pass 6 Test12= 2.35D-14 1.00D-09 XBig12= 1.25D-15 1.78D-09. InvSVY: IOpt=1 It= 1 EMax= 5.33D-14 Solved reduced A of dimension 800 with 177 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 252.53 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 316.538 -4.580 257.126 -16.921 14.393 183.931 472.697 13.524 442.399 -50.690 49.053 368.486 (Enter /mnt/data/applications/G09/g09/l716.exe) PT12682.400S 2017-07-16T14:31:34.000+02:00 -18.81219 -18.75237 -18.74857 -18.73317 -14.08586 -14.04709 -14.02756 -10.01670 -10.01463 -9.99947 -9.95717 -9.95100 -9.92814 -9.92510 -9.92313 -9.92310 -9.91765 -9.91716 -9.91634 -9.91600 -9.91484 -9.89366 -9.89041 -9.88655 -9.87895 -9.87149 -9.87052 -1.01796 -0.96603 -0.94570 -0.93685 -0.86437 -0.84875 -0.80066 -0.78725 -0.74895 -0.73369 -0.71110 -0.70430 -0.68465 -0.66579 -0.64001 -0.62569 -0.62139 -0.60262 -0.58668 -0.57281 -0.55735 -0.55265 -0.54370 -0.53550 -0.51674 -0.49626 -0.48989 -0.48689 -0.47114 -0.46558 -0.43929 -0.43481 -0.42534 -0.42402 -0.42139 -0.41005 -0.40809 -0.40163 -0.39579 -0.38668 -0.38469 -0.38181 -0.37538 -0.37133 -0.36688 -0.36445 -0.35776 -0.34762 -0.34591 -0.34327 -0.34101 -0.33909 -0.33527 -0.33206 -0.32915 -0.32487 -0.31537 -0.30946 -0.30650 -0.30517 -0.30377 -0.29919 -0.29771 -0.28946 -0.27397 -0.26938 -0.26501 -0.24541 -0.23754 -0.23188 -0.22569 -0.22211 -0.21887 -0.20361 -0.20009 -0.05261 -0.04965 -0.04179 -0.03800 -0.01863 0.00385 0.03914 0.04818 0.05480 0.07149 0.07682 0.08282 0.08774 0.09192 0.09553 0.09868 0.10687 0.11154 0.11564 0.11970 0.12039 0.12153 0.12565 0.12920 0.13186 0.13281 0.13876 0.14246 0.14380 0.14556 0.14896 0.15251 0.15528 0.16048 0.16466 0.16640 0.17049 0.17493 0.17803 0.18175 0.18395 0.18665 0.18928 0.19719 0.20311 0.20482 0.20772 0.21081 0.21594 0.21952 0.22683 0.23310 0.23616 0.24314 0.25159 0.25420 0.26375 0.26639 0.27039 0.27427 0.27878 0.28151 0.28392 0.28914 0.29374 0.29843 0.30264 0.30893 0.31193 0.31631 0.32709 0.32859 0.33035 0.33471 0.33992 0.34375 0.34553 0.35180 0.35583 0.36043 0.36518 0.36731 0.36881 0.37697 0.38391 0.38703 0.38999 0.39771 0.39898 0.40330 0.40455 0.41376 0.41778 0.42333 0.43226 0.43457 0.43923 0.44163 0.44712 0.45984 0.46112 0.46827 0.47546 0.47726 0.48072 0.49157 0.49524 0.49734 0.50608 0.51144 0.51656 0.52520 0.52791 0.54663 0.54908 0.57183 0.57640 0.59491 0.60249 0.60701 0.61444 0.61911 0.62989 0.64129 0.64363 0.65379 0.66654 0.67801 0.68741 0.69985 0.70165 0.71005 0.71632 0.74335 0.76181 0.77430 0.79299 0.80575 0.80635 0.81358 0.81742 0.82309 0.83989 0.85305 0.86603 0.87537 0.88611 0.89722 0.90027 0.90820 0.92129 0.93483 0.93954 0.94308 0.95206 0.96198 0.96816 0.97647 0.98357 0.99544 1.00715 1.01999 1.02749 1.03398 1.04559 1.06034 1.06560 1.07677 1.08448 1.09360 1.10473 1.11129 1.11673 1.12351 1.13252 1.13612 1.15186 1.15428 1.16749 1.17216 1.19208 1.20509 1.21330 1.23507 1.24558 1.26414 1.27166 1.27782 1.28490 1.30445 1.32263 1.33757 1.36790 1.42349 1.45689 1.46403 1.48194 1.51798 1.54778 1.61962 1.68526 1.74764 1.80458 22.29753 22.39550 22.42161 22.50349 22.51892 22.53143 22.54603 22.56360 22.60360 22.61523 22.63249 22.64481 22.64615 22.65183 22.65445 22.66687 22.67315 22.69428 22.71214 22.76681 31.40708 31.48931 31.52774 41.44655 41.54508 41.56077 41.60273 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 O O N N N C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.272732 -0.283720 -0.328538 -0.377959 -0.407936 -0.354983 -0.327746 -0.188811 -0.447173 -0.021201 -0.220315 -0.021073 0.211597 -0.547851 -0.720700 -0.712998 0.198348 -0.717864 -0.693501 0.300485 -0.522450 0.484512 -0.441365 -0.366530 -0.216915 -0.224870 -0.239238 0.206784 0.226432 0.259803 0.192579 0.278178 0.190633 0.204851 0.267228 0.330539 0.221586 0.209311 0.208254 0.206351 0.224015 0.214926 0.214219 0.214851 0.238741 0.216127 0.235026 0.210864 0.310788 0.267569 0.228535 0.331961 0.231911 0.248287 0.379022 0.228943 0.230929 0.232284 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 O O O O N N N C C C C C C C C C C C C C C C C C C C C -0.272732 -0.283720 -0.328538 0.001063 -0.077397 -0.044195 0.004216 0.017973 0.039063 0.171378 0.057864 0.169560 0.211597 -0.075773 -0.081549 -0.067706 0.198348 -0.050053 -0.031484 0.300485 -0.026346 0.484512 -0.209455 -0.118243 0.012028 0.006058 -0.006954 0.00000 -2.08637465e+00 -1.45000450e+00 1.68300093e-01 3.16537508e+02 -4.57983403e+00 2.57125886e+02 -1.69211322e+01 1.43930023e+01 1.83931218e+02 -6.8018 -3.4680 -0.0007 0.0004 0.0007 6.1877 7.9257 10.7726 19.4786 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 3.7572 10.2014 19.2746 20.6296 29.0863 33.8372 40.9166 43.7033 49.1172 60.4710 63.9610 91.3911 103.6886 119.4257 127.2646 151.1078 172.9977 186.0839 199.6634 202.3468 202.9664 215.7130 223.8807 235.0805 243.5370 249.5860 261.9877 278.7342 289.6947 305.4375 311.3199 347.6451 353.0791 380.0384 381.5847 397.5673 403.0282 417.3593 432.9808 466.8289 479.6993 504.2536 516.1989 562.5065 603.5491 605.5076 615.0486 619.4182 640.1623 662.8316 688.7580 705.3622 712.0529 731.0935 756.4457 770.5665 801.1165 812.6116 823.7377 855.1023 862.4053 865.6379 907.7212 917.5047 918.5309 921.3391 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