Gaussian 09 GINC-KIMIK2100 CBGUSER 000156328 EM64L-G09RevD.01 31-Aug-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 379.29970319999967 0 1 AuxInfo=1/0/N:17,18,20,21,24,27,9,10,11,12,14,16,13,23,15,8,22,19,26,25,28,2,7,6,5,3,4,1/E:(1,2)(3,4)(7,8)(9,10)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,14.3,15.3,17.3,18.3,19.3,20.3,21.3,25.1,26.1,28.3/rA:51S3FO1OO1NNCCCCCCCC3CC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;;;;;;s8;s8;s6s9;s6s10;s8;s6;s13;s1s14;s15;s15;s1;s17;s18;s2s20s21;s19;s19;s4s23;s7s25;s24s26;s4s5s7;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s16;s16;s17;s18;s20;s21;s23;s24;s27;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-3009.inp" -scrdir="/scratch/" chk=000156328.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 000156328 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 32 19 16 16 16 14 14 12 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 31.9720718 18.9984033 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 1 0 0 0 2 2 0 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 1 1 1 2 4 4 5 6 6 6 7 7 7 8 8 8 8 9 9 9 10 10 10 11 11 12 12 13 13 13 14 14 14 15 15 16 16 17 17 18 18 19 19 20 20 21 21 23 23 24 24 25 26 27 3 16 19 22 25 28 28 11 12 14 26 28 51 9 10 13 29 11 30 31 12 32 33 34 35 36 37 15 38 39 16 40 41 17 18 42 43 20 44 21 45 23 24 22 46 22 47 25 48 27 49 26 27 50 1.4957 1.8204 1.8399 1.3395 1.3863 1.4068 1.2247 1.469 1.469 1.4627 1.3696 1.3856 1.0123 1.5324 1.5324 1.5261 1.0996 1.5301 1.0949 1.098 1.5301 1.0981 1.0966 1.0929 1.098 1.0981 1.0967 1.5042 1.0984 1.0978 1.5209 1.0983 1.0978 1.3884 1.3885 1.0952 1.0918 1.3949 1.0864 1.3948 1.0863 1.3776 1.389 1.3948 1.086 1.3948 1.086 1.3781 1.0827 1.3969 1.0862 1.3782 1.3763 1.0833 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 3 16 25 11 11 12 26 26 28 9 9 9 10 10 13 8 8 8 11 11 30 8 8 8 12 12 32 6 6 6 9 9 34 6 6 6 10 10 36 8 8 8 15 15 38 6 6 6 16 16 40 13 13 17 1 1 1 14 14 42 15 15 20 15 15 21 1 1 23 17 17 22 18 18 22 2 2 20 19 19 25 19 19 27 4 4 23 7 7 25 24 24 26 4 4 5 1 1 1 4 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 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 16 19 19 28 12 14 14 28 51 51 10 13 29 13 29 29 11 30 31 30 31 31 12 32 33 32 33 33 9 34 35 34 35 35 10 36 37 36 37 37 15 38 39 38 39 39 16 40 41 40 41 41 17 18 18 14 42 43 42 43 43 20 44 44 21 45 45 23 24 24 22 46 46 22 47 47 20 21 21 25 48 48 27 49 49 23 26 26 25 27 27 26 50 50 5 7 7 107.7434 107.0913 98.1814 102.5869 111.1594 110.4767 110.4887 107.6173 125.5951 126.7876 109.7419 111.0718 108.1605 111.0734 107.1854 109.485 111.3375 110.7902 110.2056 107.9501 109.3523 107.0813 111.3257 109.9339 110.0112 109.4024 109.195 106.8644 111.1426 112.197 111.101 104.7114 109.7801 107.6638 111.1348 110.8985 109.8091 109.5964 108.0235 107.2582 111.6524 110.0911 111.2723 108.2063 110.2433 105.1309 110.0717 111.0363 109.5847 110.5837 108.675 106.804 119.5524 119.5203 120.9273 110.5253 108.081 104.6192 111.0507 113.126 109.1408 119.5333 121.0744 119.3921 119.5324 121.2163 119.2488 117.9965 117.9152 124.0883 120.0035 120.0202 119.9763 120.008 120.0201 119.9718 119.995 120.0095 119.9954 115.672 123.5021 120.8252 119.2459 121.4218 119.3323 126.0885 112.5467 121.3648 106.4677 130.56 122.9723 116.6566 121.2076 122.1358 122.8771 110.7814 126.3415 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D147 D148 3 3 3 19 19 19 3 3 16 16 28 28 25 25 12 12 12 14 14 14 11 11 11 14 14 14 11 11 11 12 12 12 28 28 51 51 26 26 51 51 10 10 10 13 13 13 29 29 29 9 9 9 13 13 13 29 29 29 9 9 9 10 10 10 29 29 29 8 8 8 30 30 30 31 31 31 8 8 8 32 32 32 33 33 33 8 8 38 38 39 39 6 6 6 40 40 40 41 41 41 13 13 18 18 13 13 17 17 15 15 44 44 15 15 45 45 1 1 24 24 1 1 23 23 17 17 46 46 18 18 47 47 19 19 48 48 19 19 49 49 4 4 23 23 7 7 25 25 1 1 1 1 1 1 1 1 1 1 4 4 4 4 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 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 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 19 20 20 20 20 21 21 21 21 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 16 16 16 16 16 16 19 19 19 19 25 25 28 28 11 11 11 11 11 11 12 12 12 12 12 12 14 14 14 14 14 14 26 26 26 26 28 28 28 28 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 13 13 13 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 20 20 20 20 21 21 21 21 23 23 23 23 24 24 24 24 22 22 22 22 22 22 22 22 25 25 25 25 27 27 27 27 26 26 26 26 27 27 27 27 14 42 43 14 42 43 23 24 23 24 23 26 5 7 9 34 35 9 34 35 10 36 37 10 36 37 16 40 41 16 40 41 25 27 25 27 4 5 4 5 11 30 31 11 30 31 11 30 31 12 32 33 12 32 33 12 32 33 15 38 39 15 38 39 15 38 39 6 34 35 6 34 35 6 34 35 6 36 37 6 36 37 6 36 37 17 18 17 18 17 18 1 42 43 1 42 43 1 42 43 20 44 20 44 21 45 21 45 22 46 22 46 22 47 22 47 25 48 25 48 27 49 27 49 2 21 2 21 2 20 2 20 4 26 4 26 26 50 26 50 7 27 7 27 24 50 24 50 -67.1157 171.1692 54.9616 -178.0778 60.207 -56.0005 -21.4849 158.5087 90.0039 -90.0025 179.9988 0.0014 -179.9998 -0.0094 -59.135 -175.9985 63.4224 177.8282 60.9647 -59.6144 59.155 -63.0198 178.6156 -177.8152 60.01 -58.3545 -61.2911 61.4989 179.2475 175.2828 -61.9272 55.8214 -0.0126 179.9981 179.9985 0.0093 0.0141 -179.9959 -179.9972 -0.0071 -52.7198 -172.8672 68.8046 -175.927 63.9256 -54.4027 63.9015 -56.2459 -174.5742 52.7368 -68.658 173.9223 175.9431 54.5483 -62.8714 -64.4962 174.109 56.6893 -78.7812 161.0104 44.8641 158.7796 38.5712 -77.5751 40.6013 -79.6071 164.2466 56.2855 177.6395 -67.0318 178.0962 -60.5498 54.7789 -65.7343 55.6197 170.9483 -56.322 66.6052 -176.8429 65.3821 -171.6906 -55.1388 -177.9834 -55.0561 61.4957 -89.978 90.0036 31.3301 -148.6882 145.797 -34.2214 -179.577 -59.6305 63.4904 57.3673 177.3138 -59.5653 -59.5632 60.3833 -176.4958 179.9767 0.1387 -0.0047 -179.8427 -179.9666 0.618 0.0148 -179.4006 -0.0061 -179.9464 179.8347 -0.1056 -0.0141 -179.8925 179.4129 -0.4655 179.9696 -0.3222 -0.0235 179.6846 -179.9794 0.0298 0.0137 -179.9771 -179.9616 0.0067 -0.0213 179.947 179.9717 0.0035 -0.1498 179.8819 -179.9807 0.0166 0.3027 -179.7 0.0037 179.9962 179.9947 -0.0128 0.0071 179.9973 -179.9906 -0.0003 179.9776 -0.0148 -0.0102 179.9974 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 3.00e-01 1.00e-07 1.00e-06 306 306 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 51 51 51 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= 23871 NPrTT= 120951 LenC2= 17299 LenP2D= 51909. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 334 RedAO= T EigKep= 4.65D-04 NBF= 334 NBsUse= 334 1.00D-06 EigRej= -1.00D+00 NBFU= 334 Using GEDIIS/GDIIS optimizer. local minimum Step number 16 out of a maximum of 306 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00101 0.00127 0.00262 0.00399 0.00549 0.00588 0.00613 0.00750 0.01027 0.01622 0.01741 0.01784 0.01803 0.01991 0.02156 0.02157 0.02158 0.02164 0.02175 0.02182 0.02193 0.02200 0.02210 0.02224 0.02240 0.02251 0.02271 0.02286 0.02310 0.02371 0.02676 0.03100 0.03799 0.04018 0.04345 0.04448 0.04502 0.04591 0.04887 0.04905 0.04996 0.05029 0.05195 0.05519 0.05660 0.05700 0.05926 0.06130 0.07322 0.08052 0.08113 0.08417 0.08780 0.08961 0.09103 0.09149 0.09284 0.09453 0.09571 0.11598 0.12446 0.12567 0.12990 0.13354 0.13716 0.14964 0.15749 0.15862 0.15957 0.15997 0.16000 0.16001 0.16004 0.16007 0.16231 0.17238 0.18808 0.20048 0.21632 0.21954 0.22006 0.22472 0.22649 0.22899 0.23519 0.23691 0.23788 0.24315 0.24464 0.24664 0.25004 0.25015 0.25077 0.25374 0.26642 0.28071 0.28268 0.28450 0.29624 0.29885 0.30485 0.32506 0.33703 0.33817 0.33861 0.33875 0.33906 0.33912 0.33918 0.33961 0.33994 0.34051 0.34071 0.34141 0.34265 0.34346 0.34531 0.34701 0.35217 0.35235 0.35263 0.35274 0.35347 0.35535 0.35630 0.35771 0.37773 0.39883 0.41210 0.42437 0.42835 0.43893 0.44014 0.45556 0.45690 0.46439 0.46601 0.47255 0.47407 0.47722 0.48205 0.49235 0.49742 0.50741 0.54205 0.55465 0.94241 RFO step: Lambda=-8.28166769D-09. 1 2 0.00082171 0.00000035 0.00000020 0.00000001 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 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 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1.96465 1.89108 1.90803 1.91049 1.87532 2.10144 2.11816 2.06347 1.89519 1.86334 1.81522 1.96847 1.97410 1.93707 2.12000 2.08505 2.07811 2.11996 2.08413 2.07909 1.99611 2.12114 2.16478 2.06106 2.12717 2.09495 2.06099 2.12635 2.09585 2.07038 2.07190 2.14090 2.00760 2.09030 2.18525 2.09162 2.10682 2.08472 2.22803 1.91316 2.14198 1.84613 2.32044 2.11658 2.04366 2.10902 2.13049 2.16613 1.84382 2.27324 -1.13875 3.01740 0.96793 -2.97037 1.18578 -0.86369 -0.00935 3.08249 1.81484 -1.37650 3.13619 0.00016 3.13967 -0.00083 -1.03936 3.12928 1.08173 3.00849 0.89395 -1.15360 1.03163 -1.08924 3.13783 -3.01987 1.14245 -0.91367 -1.45024 0.67752 2.74891 2.61555 -1.53987 0.53152 -0.00115 -3.13460 3.13714 0.00369 0.00124 -3.13917 -3.13726 0.00552 -0.93250 -3.05534 1.16416 -3.08871 1.07164 -0.99205 1.11641 -1.00643 -3.07011 0.93141 -1.16726 3.05501 3.10686 1.00819 -1.05273 -1.11544 3.06907 1.00815 -1.11802 3.03533 1.02483 3.02292 0.89308 -1.11742 0.96005 -1.16979 3.10290 0.99554 3.10102 -1.13866 3.12863 -1.04908 0.99443 -1.10538 1.00009 3.04361 -0.98701 1.15581 -3.07756 1.11708 -3.02329 -0.97347 -3.12119 -0.97837 1.07144 -1.31907 1.80552 0.79509 -2.36351 2.83637 -0.32223 3.03142 -1.19025 1.02600 0.87012 2.93163 -1.13530 -1.17969 0.88183 3.09808 3.12275 -0.02732 -0.00235 3.13076 -3.12335 0.02248 0.00159 -3.13577 0.00092 3.13668 -3.13222 0.00354 0.00056 -3.13856 3.13793 -0.00118 3.10963 -0.02272 0.01921 -3.11314 -3.10631 0.02801 -0.01941 3.11491 3.13769 0.00137 0.00182 -3.13451 -3.13842 -0.00209 0.00074 3.13707 3.13902 -0.00880 -0.01238 3.12298 0.00792 -3.13964 -3.12650 0.00913 0.00058 3.13520 -3.13578 -0.00115 3.13419 -0.00136 0.00175 -3.13380 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000046 0.000004 0.004125 0.000822 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -6.785067e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 1 1 1 2 4 4 5 6 6 6 7 7 7 8 8 8 8 9 9 9 10 10 10 11 11 12 12 13 13 13 14 14 14 15 15 16 16 17 17 18 18 19 19 20 20 21 21 23 23 24 24 25 26 27 3 16 19 22 25 28 28 11 12 14 26 28 51 9 10 13 29 11 30 31 12 32 33 34 35 36 37 15 38 39 16 40 41 17 18 42 43 20 44 21 45 23 24 22 46 22 47 25 48 27 49 26 27 50 1.6788 1.953 1.9092 1.4118 1.4149 1.4563 1.2359 1.487 1.4856 1.4851 1.4075 1.4046 1.0176 1.547 1.5482 1.5574 1.1125 1.541 1.1061 1.1086 1.5414 1.1084 1.1082 1.1051 1.1214 1.1221 1.1063 1.5219 1.109 1.108 1.5345 1.1157 1.1065 1.4206 1.4188 1.1019 1.1013 1.4119 1.0967 1.4137 1.0963 1.4097 1.4094 1.4056 1.094 1.4042 1.0939 1.3945 1.0977 1.4193 1.0956 1.4219 1.4052 1.0939 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 3 3 16 25 11 11 12 26 26 28 9 9 9 10 10 13 8 8 8 11 11 30 8 8 8 12 12 32 6 6 6 9 9 34 6 6 6 10 10 36 8 8 8 15 15 38 6 6 6 16 16 40 13 13 17 1 1 1 14 14 42 15 15 20 15 15 21 1 1 23 17 17 22 18 18 22 2 2 20 19 19 25 19 19 27 4 4 23 7 7 25 24 24 26 4 4 5 1 1 1 4 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 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 16 19 19 28 12 14 14 28 51 51 10 13 29 13 29 29 11 30 31 30 31 31 12 32 33 32 33 33 9 34 35 34 35 35 10 36 37 36 37 37 15 38 39 38 39 39 16 40 41 40 41 41 17 18 18 14 42 43 42 43 43 20 44 44 21 45 45 23 24 24 22 46 46 22 47 47 20 21 21 25 48 48 27 49 49 23 26 26 25 27 27 26 50 50 5 7 7 102.6453 103.1325 96.0352 107.3239 111.1183 112.68 113.0642 111.6416 126.9657 121.3924 109.3078 112.6218 107.9448 110.7442 108.1307 107.9452 111.1696 110.4205 109.2496 109.4076 108.8362 107.6757 111.6022 109.243 110.3202 108.7113 109.2669 107.5979 110.9419 109.0178 110.6261 109.8969 109.3395 106.9338 110.7306 111.2548 108.4248 109.1059 109.9276 107.3312 113.9513 107.9889 108.3896 109.6102 109.9625 106.6652 109.6302 112.5658 108.3482 109.3245 109.4614 107.4473 120.4019 121.3629 118.2283 108.583 106.7584 104.0004 112.7873 113.1129 110.987 121.4668 119.4655 119.0659 121.4644 119.4125 119.1227 114.3676 121.5327 124.0333 118.0901 121.8773 120.0318 118.0861 121.8307 120.083 118.6242 118.711 122.6642 115.0267 119.7651 125.2059 119.8406 120.7132 119.4449 127.6576 109.6152 122.7265 105.7756 132.9514 121.2715 117.0926 120.8381 122.0684 124.1103 105.6436 130.246 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D146 D147 3 3 3 19 19 19 3 3 16 16 28 28 25 25 12 12 12 14 14 14 11 11 11 14 14 14 11 11 11 12 12 12 28 28 51 51 26 26 51 51 10 10 10 13 13 13 29 29 29 9 9 9 13 13 13 29 29 29 9 9 9 10 10 10 29 29 29 8 8 8 30 30 30 31 31 31 8 8 8 32 32 32 33 33 33 8 8 38 38 39 39 6 6 6 40 40 40 41 41 41 13 13 18 18 13 13 17 17 15 15 44 44 15 15 45 45 1 1 24 24 1 1 23 23 17 17 46 46 18 18 47 47 19 19 48 48 19 19 49 49 4 4 23 23 7 7 25 1 1 1 1 1 1 1 1 1 1 4 4 4 4 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 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 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 19 20 20 20 20 21 21 21 21 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 16 16 16 16 16 16 19 19 19 19 25 25 28 28 11 11 11 11 11 11 12 12 12 12 12 12 14 14 14 14 14 14 26 26 26 26 28 28 28 28 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 13 13 13 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 20 20 20 20 21 21 21 21 23 23 23 23 24 24 24 24 22 22 22 22 22 22 22 22 25 25 25 25 27 27 27 27 26 26 26 26 27 27 27 14 42 43 14 42 43 23 24 23 24 23 26 5 7 9 34 35 9 34 35 10 36 37 10 36 37 16 40 41 16 40 41 25 27 25 27 4 5 4 5 11 30 31 11 30 31 11 30 31 12 32 33 12 32 33 12 32 33 15 38 39 15 38 39 15 38 39 6 34 35 6 34 35 6 34 35 6 36 37 6 36 37 6 36 37 17 18 17 18 17 18 1 42 43 1 42 43 1 42 43 20 44 20 44 21 45 21 45 22 46 22 46 22 47 22 47 25 48 25 48 27 49 27 49 2 21 2 21 2 20 2 20 4 26 4 26 26 50 26 50 7 27 7 27 24 50 24 -65.2342 172.8967 55.4725 -170.1778 67.9531 -49.4712 -0.5431 176.6073 103.9765 -78.873 179.6915 0.0099 179.8891 -0.0481 -59.5514 179.2942 61.9769 172.3823 51.228 -66.0893 59.1082 -62.4079 179.7855 -173.0333 65.4507 -52.356 -83.08 38.8368 157.5156 149.8811 -88.2021 30.4768 -0.0652 -179.5994 179.746 0.2118 0.071 -179.8609 -179.7523 0.3158 -53.4318 -175.0602 66.6984 -176.9759 61.3958 -56.8457 63.9588 -57.6696 -175.911 53.3702 -66.8734 175.0439 178.0172 57.7736 -60.3092 -63.9032 175.8532 57.7705 -64.0418 173.9289 58.7343 173.216 51.1866 -64.008 55.0233 -67.006 177.7994 57.0437 177.679 -65.2362 179.2611 -60.1036 56.9812 -63.3312 57.3042 174.3889 -56.5546 66.2183 -176.335 64.0006 -173.2264 -55.7798 -178.8355 -56.0625 61.3841 -75.5461 103.4815 45.5854 -135.387 162.5417 -18.4307 173.6869 -68.2015 58.7889 49.8503 167.9619 -65.0477 -67.5948 50.5169 177.5072 178.9232 -1.5636 -0.1344 179.3788 -178.9574 1.2839 0.0907 -179.668 0.0536 179.7196 -179.4616 0.2044 0.0316 -179.8262 179.791 -0.0668 178.17 -1.3023 1.1009 -178.3714 -177.9804 1.6028 -1.1129 178.4703 179.7779 0.0767 0.1056 -179.5957 -179.8195 -0.1185 0.041 179.742 179.8529 -0.5035 -0.7077 178.9358 0.454 -179.8868 -179.1345 0.5247 0.0324 179.6335 -179.6681 -0.067 179.5764 -0.0783 0.1008 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 379.29970319999967 AuxInfo=1/0/N:17,18,20,21,24,27,9,10,11,12,14,16,13,23,15,8,22,19,26,25,28,2,7,6,5,3,4,1/E:(1,2)(3,4)(7,8)(9,10)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,14.3,15.3,17.3,18.3,19.3,20.3,21.3,25.1,26.1,28.3/rA:51S3FO1OO1NNCCCCCCCC3CC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;;;;;;s8;s8;s6s9;s6s10;s8;s6;s13;s1s14;s15;s15;s1;s17;s18;s2s20s21;s19;s19;s4s23;s7s25;s24s26;s4s5s7;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s16;s16;s17;s18;s20;s21;s23;s24;s27;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2408411 0.0507487 0.0443179 -14.08043 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0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00010 0.00003 0.00003 -0.00001 0.00000 0.01876 0.01565 0.00075 0.09022 -0.00011 -0.03378 -0.00022 -0.01127 -0.02722 -0.01108 -0.04027 0.02354 -0.00621 0.00678 -0.07680 -0.16802 0.03086 0.01188 0.01741 0.01193 -0.00967 -0.03386 0.07090 -0.12868 0.02645 -0.01862 -0.01587 0.00050 -0.00365 -0.08471 0.09978 -0.01394 -0.02482 0.03519 0.00566 0.01966 0.00050 0.00468 0.00536 0.01396 -0.02643 -0.04127 -0.03022 -0.00707 -0.00573 0.01628 0.00102 0.00483 -0.00120 -0.00198 0.01406 0.00209 0.01028 -0.00513 -0.00714 -0.00194 -0.00121 -0.00071 0.00041 -0.00021 -0.00066 -0.00013 -0.00024 -0.00023 0.00009 -0.00039 -0.00041 -0.00001 0.00011 -0.00021 0.00002 0.00197 -0.00012 -0.00025 -0.00047 0.00002 -0.00002 0.00036 0.02482 0.15294 -0.00379 -0.03570 -0.01814 -0.02121 0.01498 -0.02787 -0.02661 -0.02021 -0.00932 -0.00495 0.01030 0.02052 -0.05651 0.01203 -0.01204 -0.00936 0.02682 0.05626 0.00136 -0.03877 0.01552 -0.00363 -0.06612 0.06117 -0.00654 -0.00925 -0.02242 0.04944 0.00934 0.04936 0.03294 0.02820 0.01188 -0.01852 0.04511 -0.04637 -0.00406 0.03616 -0.02270 0.02778 -0.00963 0.01457 0.00504 -0.01898 0.01309 -0.01925 0.02223 -0.00377 0.00423 0.02640 -0.01880 0.01244 0.03347 -0.07411 -0.00813 -0.03916 0.01226 -0.01244 -0.02853 -0.03028 -0.02236 0.01777 0.04820 0.01120 -0.00312 -0.02336 0.07774 -0.02289 -0.03389 0.02068 0.02846 0.02865 0.01118 0.02521 0.02042 0.01350 0.07303 -0.06484 0.02777 -0.01402 -0.04205 -0.08440 -0.08860 -0.04883 0.05996 0.06924 -0.00374 0.00046 0.06041 -0.01065 0.00545 -0.03761 0.02390 -0.10444 -0.00081 0.01537 -0.08339 0.06143 -0.02018 0.07745 0.05488 -0.00141 -0.01936 0.00794 0.02130 -0.08084 -0.08763 0.00209 -0.07596 -0.05594 -0.00714 -0.10139 -0.03624 0.06338 0.00056 0.00307 -0.01358 -0.03510 -0.01022 0.11367 0.04993 -0.05044 -0.03202 0.07416 -0.02355 0.07445 0.00737 0.14651 -0.36715 -0.35883 -0.04919 0.10882 0.05055 -0.02342 0.35559 -0.03097 0.02460 0.11128 -0.02948 -0.00685 0.01178 0.03312 0.05791 0.12547 -0.18815 -0.10054 0.04257 0.08101 0.08765 0.39976 -0.06314 0.33181 -0.22596 0.09133 0.09932 -0.09267 0.18533 0.13215 -0.47045 0.22050 0.20566 -0.00824 0.15424 0.58976 0.31347 -0.18658 0.10752 0.00859 -0.02372 0.00977 0.01534 0.01013 0.02336 -0.07734 0.02579 -0.00582 0.21833 0.03071 0.39581 0.39022 0.25057 -0.04385 0.10583 0.08346 0.09066 0.02092 -0.09755 0.03356 0.00007 -0.00134 0.00064 -0.00528 0.01023 0.00913 -0.00079 0.00524 0.00208 -0.00711 -0.00592 0.00067 -0.00087 -0.00003 0.00025 0.00050 -0.00028 0.00022 -0.00002 -0.00536 -0.01029 -0.00034 0.00022 0.00001 -0.00159 0.00006 -0.01472 0.00061 -0.00164 -0.00147 -0.00366 0.00000 0.00185 0.00004 0.00000 0.00036 -0.00043 -0.00006 -0.00115 -0.00001 -0.00227 -0.00029 0.00000 -0.00136 -0.00004 -0.00043 0.00037 -0.00032 -0.00001 0.00004 0.00000 0.00003 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00001 0.00050 -0.00006 0.00000 0.00033 0.00000 0.01095 0.03770 0.00026 0.00339 -0.00026 0.01385 0.00004 0.00253 0.00395 0.00145 0.00085 0.00076 -0.00016 0.00006 -0.01445 -0.04853 0.01552 0.00946 0.01243 0.00619 -0.00420 -0.01341 0.02934 -0.06146 0.01385 -0.00121 -0.00440 0.00024 -0.00312 -0.06452 0.08788 -0.01396 -0.02469 0.03212 0.00558 0.02335 -0.00128 0.00609 0.00642 0.01883 -0.03608 -0.06345 -0.05618 -0.01617 -0.01059 0.03463 0.00044 0.01233 -0.00595 0.00188 0.00283 0.00105 0.00868 -0.00826 -0.00952 -0.00424 -0.00494 -0.00205 0.00152 -0.00196 -0.00105 0.00001 -0.00033 0.00013 0.00059 0.00095 0.01865 0.00005 -0.00515 -0.00484 0.00006 -0.00214 -0.00106 -0.00244 0.00013 -0.00005 -0.00013 0.00026 0.12628 1.52844 0.00516 -0.24106 -0.26129 -0.30020 0.31618 -0.50748 -0.74151 -0.51918 -0.45832 -0.20078 0.29907 0.22211 -0.61747 0.13508 -0.23159 -0.19115 -0.05537 0.29935 -0.03902 -0.31729 0.10725 -0.00340 -0.41129 0.42302 -0.12488 0.08364 -0.29408 0.19470 -0.09422 0.21895 0.20858 0.13995 0.12610 0.10455 -0.00807 0.01068 0.02331 0.13491 0.12492 0.42016 -0.06204 0.09406 0.21406 0.10529 0.03537 -0.06257 -0.40208 -0.02619 -0.07041 0.34618 -0.21213 -0.03271 0.00428 -0.10818 0.00666 0.05097 -0.02996 0.03034 0.03807 0.02035 0.00722 -0.08922 -0.01773 -0.03508 -0.07724 0.22271 0.22609 0.04702 -0.00548 -0.12764 0.00314 -0.07830 -0.07629 0.07222 0.03461 0.01308 0.17894 -0.12227 -0.06550 -0.01370 -0.00412 -0.01613 0.07116 0.15104 0.16831 0.08700 -0.04969 -0.01490 0.10701 -0.21689 -0.11038 -0.07405 0.02710 -0.18877 -0.04745 -0.11085 -0.31426 0.23565 -0.03239 0.23650 0.12366 0.02938 0.00119 -0.02343 0.05388 0.10487 0.22559 -0.03589 0.53913 0.16014 0.13525 -0.13809 0.36648 -0.21951 -0.04004 0.01028 0.03854 0.55211 0.01356 -0.21935 -0.21177 0.13506 0.01026 0.11721 0.05865 -0.77036 -0.14174 -0.89538 2.28173 2.09142 0.23448 -0.11169 -0.07107 0.02411 -0.89602 0.09040 0.13002 0.08438 -0.04597 -0.05393 0.09995 -0.30405 -0.10089 0.47877 0.43201 -0.00721 -0.04789 -0.18671 -0.18389 0.01450 -0.09535 0.36205 -0.18981 0.16213 0.10514 -0.14690 0.16688 -0.11768 0.07268 0.21831 0.17580 0.01924 0.12763 0.81538 0.38961 -0.26513 0.07976 0.09433 -0.06056 -0.03774 0.04057 0.02971 -0.00808 0.06103 -0.00400 0.00264 -0.22169 -0.02609 -0.53631 -0.55026 -0.31836 0.07014 -0.18853 -0.16915 -0.18346 0.01425 -0.05383 -0.18710 0.00060 -0.03140 0.02237 0.00400 -0.04298 0.03439 -0.00245 0.08331 0.00941 -0.03058 -0.02642 -0.00244 0.02381 0.00125 -0.00141 -0.00747 0.02150 0.00515 0.00543 0.00376 0.00732 0.00083 -0.00004 0.00043 -0.00672 -0.00005 0.05112 0.00013 -0.01191 0.01452 0.01366 0.00004 -0.00920 1 S 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 F 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 O 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 46 H 1S 2S 47 H 1S 2S 48 H 1S 2S 49 H 1S 2S 50 H 1S 2S 51 H 1S 2S 1 0.0071 4.5577 -6.7002 8.1034 -177.0109 -190.3155 -176.4486 -3.0817 32.9634 1.2986 4.2474 -9.0572 4.8097 -3.0817 32.9634 1.2986 -118.8672 26.6713 -58.9665 120.0222 232.4289 -189.0643 -1.1713 -59.1193 -49.6058 18.5465 -24296.7364 -4786.0809 -1060.4190 67.1934 1423.7351 -359.4996 -0.1891 262.5660 -120.0068 -5954.8119 -3939.6633 -963.9643 275.3005 102.6251 149.0295 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 379.29970319999967 AuxInfo=1/0/N:17,18,20,21,24,27,9,10,11,12,14,16,13,23,15,8,22,19,26,25,28,2,7,6,5,3,4,1/E:(1,2)(3,4)(7,8)(9,10)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,14.3,15.3,17.3,18.3,19.3,20.3,21.3,25.1,26.1,28.3/rA:51S3FO1OO1NNCCCCCCCC3CC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;;;;;;s8;s8;s6s9;s6s10;s8;s6;s13;s1s14;s15;s15;s1;s17;s18;s2s20s21;s19;s19;s4s23;s7s25;s24s26;s4s5s7;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s16;s16;s17;s18;s20;s21;s23;s24;s27;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2333263 0.0477067 0.0421249 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= 311 311 311 311 311 MxSgAt= 51 MxSgA2= 51. 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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= 23871 NPrTT= 120951 LenC2= 16962 LenP2D= 50715. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 334 RedAO= T EigKep= 5.31D-04 NBF= 334 NBsUse= 334 1.00D-06 EigRej= -1.00D+00 NBFU= 334 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= 307 307 307 307 307 MxSgAt= 51 MxSgA2= 51. 1 Closed 1 0 1 -1644.64208980804 -1644.24884899720 0.393240810847 -1644.94060095477 -0.691751957571 -1645.19105862447 -0.250457669705 -1645.31237188728 -0.121313262808 -1645.32254498521 -0.010173097929 -1645.32646490022 -0.003919915014 -1645.32700319773 -0.000538297508 -1645.32714270806 -0.000139510335 -1645.32714941812 -0.000006710052 -1645.32702212915 0.000127288971 -1645.32701997032 0.000002158829 -1645.32702279328 -0.000002822966 -1645.32702282397 -0.000000030689 -1645.32702289439 -0.000000070419 -1645.32702289791 -0.000000003522 -1645.32702289808 -0.000000000171 -1645.32702289808 -0.000000000002 -1645.32702289794 0.000000000146 -1645.32702290 19 1.640789590071e+03 -8.969439696779e+03 3.127193428391e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=1584105001. IVT= 357996 IEndB= 357996 NGot= 2818572288 MDV= 1253264808 LenX= 1253264808 LenY= 1253152811 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= 55945 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 2.81089398e-03 1.79313143e+00 -2.63605709e+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 16 9 8 8 8 7 7 6 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 -0.042787322 0.070384639 -0.119984040 0.024526700 -0.040564729 0.020525549 0.022194923 -0.034650174 0.149002435 0.000820455 0.003398824 -0.001765927 -0.010695455 -0.026818408 0.004398586 -0.004258935 -0.000689832 -0.007416623 -0.001482977 -0.000807105 -0.001293724 -0.005988764 0.004100430 -0.005799001 -0.000088005 0.002095004 0.006594473 -0.002171944 0.000060387 0.000809323 0.009586470 -0.008206152 -0.013516830 0.005289336 0.002960772 -0.011726623 0.012056838 0.002040006 -0.000844394 -0.007318622 0.001671631 -0.004885265 -0.012803036 0.021829802 -0.018299154 0.017633765 -0.013323029 -0.011682653 0.008422734 -0.002278312 0.008770887 0.000214501 -0.013383079 -0.000365038 0.010402932 0.009690777 -0.009158778 0.012863723 0.001297031 0.012342737 -0.003784689 -0.017350889 -0.002974759 -0.021971830 0.035655866 -0.018193167 0.001876918 -0.014525948 0.014379617 -0.003408947 0.006322419 -0.008695108 0.028627510 0.021057776 0.026645761 -0.009070444 0.009514788 -0.020122118 -0.000938088 0.012906457 -0.011414566 -0.027449212 -0.040852520 -0.008363310 0.003332763 -0.001806150 0.006520136 0.002886721 -0.006908290 0.002126043 -0.001239559 0.002014355 -0.006239116 -0.002158673 0.000109752 -0.006181184 0.005585363 0.004319994 0.002254779 -0.009521836 0.000775956 0.000300773 0.002116779 -0.001556333 0.014372726 0.003552124 -0.000062968 0.014614899 -0.005554354 0.005324769 -0.000605148 0.002655106 0.006986119 0.001031135 -0.005760464 -0.000868868 -0.004649827 -0.001157566 -0.001525853 0.013791748 0.000955410 0.006684256 -0.002738994 -0.000829174 0.000661216 -0.004643366 0.003095401 -0.006381246 0.000988627 0.001243461 0.005943889 0.000290986 -0.003638176 0.000483226 -0.004312891 0.005320509 -0.001149026 0.004361019 -0.000244435 -0.006947149 -0.000476095 0.005086647 0.003209670 0.008489699 0.001768028 0.006426143 -0.001127542 -0.003910120 0.001011099 -0.006015113 -0.003882490 -0.008280995 0.000878416 0.149002435 0.020155369 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1645.38881866842 -1645.38884473054 -0.000026062122 -1645.38884475023 -0.000000019690 -1645.38884479064 -0.000000040412 -1645.38884482950 -0.000000038864 -1645.38884483530 -0.000000005793 -1645.38884483573 -0.000000000438 -1645.38884483572 0.000000000011 -1645.38884483569 0.000000000030 -1645.38884484 9 1.638268371210e+03 -8.847287643354e+03 3.067986236837e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=1584105001. IVT= 357996 IEndB= 357996 NGot= 2818572288 MDV= 1253264808 LenX= 1253264808 LenY= 1253152811 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= 55945 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -88.195118 -24.270743 -18.841072 -18.776498 -18.731982 -14.082810 -13.998978 -10.073136 -9.994947 -9.989856 -9.988709 -9.956879 -9.948794 -9.945567 -9.939392 -9.938087 -9.936228 -9.926901 -9.923372 -9.922620 -9.920487 -9.920129 -9.918840 -9.918574 -9.910167 -9.906150 -9.899034 -9.894287 -7.791839 -5.812286 -5.810676 -5.804560 -1.098238 -1.052575 -0.975242 -0.901818 -0.884264 -0.851142 -0.812216 -0.794226 -0.750098 -0.729383 -0.716378 -0.709643 -0.692216 -0.691775 -0.686546 -0.649679 -0.624049 -0.616763 -0.596534 -0.584330 -0.572823 -0.569200 -0.562969 -0.542238 -0.527651 -0.524061 -0.501204 -0.497290 -0.481989 -0.455215 -0.452099 -0.449845 -0.441790 -0.438262 -0.432743 -0.429866 -0.426495 -0.410562 -0.404884 -0.401398 -0.395506 -0.392827 -0.391423 -0.388129 -0.387047 -0.381419 -0.375941 -0.367516 -0.365287 -0.354457 -0.351770 -0.347679 -0.343422 -0.337695 -0.336171 -0.333769 -0.321947 -0.321042 -0.315161 -0.310680 -0.307271 -0.302099 -0.299438 -0.287305 -0.280047 -0.273322 -0.260909 -0.249124 -0.240390 -0.222681 -0.218092 -0.211333 -0.190184 -0.172794 -0.072994 -0.063971 -0.052353 -0.040969 -0.032014 -0.028713 -0.021697 -0.012789 0.019052 0.046148 0.066073 0.070521 0.074347 0.078116 0.078874 0.084597 0.087582 0.094448 0.099409 0.104370 0.106598 0.109138 0.115265 0.120037 0.121010 0.126992 0.133756 0.134257 0.136849 0.142397 0.147487 0.149789 0.152171 0.157754 0.160133 0.163168 0.170118 0.174051 0.181795 0.183061 0.187801 0.190385 0.195473 0.198297 0.202850 0.205361 0.212522 0.215710 0.218012 0.222904 0.233474 0.237647 0.242401 0.247197 0.262027 0.267635 0.275573 0.276181 0.282027 0.282948 0.285739 0.292670 0.295384 0.298129 0.301696 0.306607 0.308947 0.314027 0.322767 0.325959 0.332689 0.335582 0.338572 0.341237 0.343523 0.345948 0.352080 0.354027 0.361243 0.364105 0.366922 0.370870 0.373719 0.377174 0.379315 0.384351 0.390609 0.392898 0.399949 0.401443 0.410631 0.416078 0.422025 0.426948 0.427664 0.437651 0.446300 0.450984 0.454377 0.462781 0.469858 0.474378 0.480506 0.487508 0.497384 0.508662 0.512759 0.516560 0.521568 0.528922 0.545239 0.554059 0.561632 0.571396 0.575758 0.578490 0.589987 0.604939 0.612857 0.614680 0.619952 0.623973 0.639156 0.653687 0.675806 0.697197 0.698591 0.703693 0.711759 0.729742 0.740513 0.742552 0.761244 0.766605 0.781733 0.788643 0.794721 0.801152 0.820047 0.827104 0.837017 0.854463 0.856511 0.871130 0.892559 0.896719 0.898119 0.903489 0.913346 0.917457 0.921002 0.924014 0.930021 0.935658 0.955872 0.970725 0.973955 0.985101 0.991273 1.004970 1.014144 1.019740 1.024487 1.036265 1.068306 1.085526 1.089026 1.092766 1.104960 1.124616 1.130464 1.135615 1.153751 1.155993 1.158334 1.160334 1.176126 1.191751 1.198845 1.218453 1.230053 1.256325 1.290555 1.325936 1.360733 1.378150 1.395366 1.410763 1.434032 1.494092 1.506858 1.526486 1.576664 1.609659 1.719887 1.930928 5.074384 5.140003 5.177733 7.474369 22.250185 22.299776 22.377102 22.468584 22.499881 22.510128 22.531952 22.546888 22.558452 22.584975 22.591726 22.602865 22.622136 22.644375 22.670849 22.672900 22.682664 22.685489 22.699298 22.748637 22.765397 31.450405 31.538515 41.453624 41.495479 41.507294 52.992795 191.730698 121.096531 37.168012 29.115318 29.117227 29.121101 22.044334 22.049242 15.958129 15.953753 15.957741 15.954212 15.954493 15.955645 15.955780 15.955343 15.953658 15.957811 15.958287 15.955487 15.957969 15.954487 15.954580 15.954904 15.955128 15.958865 15.956359 15.956839 15.956695 18.399059 17.462653 17.465898 17.474375 3.672931 2.320719 2.725894 2.207053 2.519523 1.704422 1.639462 1.528140 1.429990 1.911560 1.681631 1.691235 1.613725 1.748163 1.435315 1.969709 1.679720 1.774075 1.762639 1.736806 1.432367 1.510782 1.829673 1.595328 1.454637 1.368372 1.301080 1.652789 1.913833 1.250876 1.355880 1.472583 1.264293 1.291604 1.569165 1.468571 1.253544 1.162700 1.181676 1.306855 1.296745 2.144456 1.766921 1.243238 1.907536 1.390823 1.702061 1.306050 1.741384 1.649954 1.490297 1.565820 1.418841 1.708322 1.841614 1.930411 1.632413 1.800579 1.564847 1.211658 1.488623 2.020053 1.689009 1.234847 1.450458 1.382970 2.456684 1.435142 1.140629 1.819783 1.597533 2.137366 2.230137 1.757742 1.651801 1.686756 1.376992 1.645290 2.401056 2.401599 2.452376 2.511329 1.933855 2.292780 1.401061 1.334555 2.028054 1.498069 1.665508 1.475149 1.472506 1.266480 1.384875 1.293179 1.528318 1.263042 1.483583 1.424556 1.923567 1.598944 1.486504 1.369221 1.236594 1.275695 1.284220 1.345871 1.350295 1.256507 1.537687 1.438447 1.468012 1.416724 1.212771 1.432281 1.306837 1.319939 1.282086 1.144995 1.277662 1.392878 1.236233 1.161157 1.408557 1.280610 1.322340 1.657235 1.619712 1.658300 1.517545 1.703011 1.665863 1.500453 1.721772 1.916384 1.517036 1.444325 1.544188 1.387709 1.518925 1.489014 1.425213 1.568443 1.470471 1.468957 1.565689 1.906933 1.992710 1.947027 1.876716 1.936832 1.842576 2.129760 1.667629 1.657950 1.830585 1.823809 2.059943 1.487385 2.006284 2.084068 2.364728 2.277137 1.800251 1.860011 1.747794 2.026692 2.026583 2.359735 2.003719 1.882028 2.196116 1.936397 2.027298 2.096405 1.976259 3.081270 2.100431 2.250247 2.023681 2.043682 2.000895 2.285021 2.302515 2.011503 2.199184 2.000909 2.356749 2.400633 2.259342 2.845926 2.873822 2.463673 2.598740 2.128238 2.510507 2.614865 2.289716 2.142888 2.291094 2.388496 1.997784 2.410260 2.640311 2.319883 2.454971 2.288257 2.356622 2.259913 2.546435 2.739640 2.636962 2.835013 2.703166 2.588297 2.847772 2.697573 2.696514 2.690057 3.049909 2.995520 2.930536 2.989213 2.827119 2.974398 2.791132 2.902062 2.859118 3.007171 2.966078 3.043200 2.944699 2.980157 3.022857 3.089592 3.036231 3.087653 3.017698 2.871670 2.802497 2.915105 2.849178 3.018796 2.697455 2.891226 2.709641 2.686037 2.891437 2.762427 2.852940 2.667069 2.848466 2.714560 2.793799 2.807616 2.797349 2.705824 3.004798 2.750520 2.954103 2.853483 3.411842 3.238107 2.866625 3.016300 3.156283 4.493738 3.919700 5.063707 5.439383 6.420006 13.858907 13.860332 13.840922 29.787899 57.405485 57.405421 57.397441 57.410889 57.408564 57.406288 57.412013 57.406408 57.408082 57.412053 57.397090 57.397329 57.394310 57.390429 57.398033 57.393999 57.373105 57.391437 57.392391 57.385297 57.383216 80.074032 80.072621 105.855112 105.847366 105.842410 135.434914 495.398429 1.638268371210D+03 PT12991.500S 2017-08-31T14:06:49.000+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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 F 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 O 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S|49 H 1S|2S|50 H 1S|2S|51 H 1S|2S 0.74108 1.22727 0.97873 1.00449 1.12524 0.75839 1.79590 1.80483 1.79526 0.20997 0.20895 0.20958 0.68626 0.79746 0.67661 0.40438 0.65240 0.13025 1.13092 0.86137 1.02379 0.90576 1.34699 1.23880 1.36080 0.45461 0.38283 0.46617 1.13258 0.85914 0.95513 1.05008 1.21986 1.25019 0.90977 0.50295 0.51656 0.28495 1.13243 0.85914 0.96490 0.89321 1.16674 1.07293 1.18588 0.33816 0.21550 0.35668 1.13249 0.85920 0.97803 0.82729 1.11173 1.05585 1.22863 0.35251 0.22506 0.40722 1.15938 0.83083 0.83315 0.75157 0.90950 0.90887 1.20647 0.04959 0.01634 0.36908 1.15902 0.83117 0.82346 0.71699 1.10910 1.01180 1.04745 0.34058 0.13722 0.27051 1.17430 0.81409 0.72709 0.52722 0.86642 0.86676 0.90130 0.00247 0.00372 0.12081 1.17424 0.81411 0.72235 0.63332 0.86650 0.91006 0.90840 0.06681 0.18434 0.18225 1.17425 0.81413 0.72335 0.63228 0.88783 0.88231 0.91119 0.12927 0.12557 0.18767 1.17426 0.81414 0.72906 0.63185 0.92104 0.81911 0.92206 0.12417 0.06845 0.19030 1.17428 0.81415 0.73170 0.61924 0.84128 0.88892 0.92380 0.07347 0.15388 0.19296 1.17421 0.81407 0.72136 0.70614 0.90045 0.89985 0.90267 0.17311 0.15645 0.19371 1.17426 0.81417 0.73084 0.61455 0.81915 0.91888 0.92701 0.00931 0.12323 0.17375 1.17434 0.81388 0.75681 0.36154 0.85682 0.92239 0.83519 -0.04080 -0.20771 -0.00481 1.17423 0.81399 0.71823 0.77508 0.84234 0.93318 0.92564 0.10577 0.23036 0.22733 1.17434 0.81401 0.75160 0.53096 0.85968 0.93990 0.83959 0.12805 0.20211 0.16202 1.17434 0.81401 0.75272 0.52278 0.86797 0.92477 0.84812 0.22401 0.02370 0.23166 1.17432 0.81386 0.74115 0.56314 0.85412 0.87583 0.89728 0.12394 0.02616 0.08544 1.17432 0.81411 0.75018 0.52707 0.88046 0.91069 0.85698 0.21473 0.02933 0.22545 1.17431 0.81410 0.74932 0.53324 0.85490 0.95500 0.83923 0.13214 0.18461 0.16629 1.17440 0.81402 0.78036 0.26784 0.86271 0.81004 0.86248 0.05865 -0.02347 0.08794 1.17425 0.81401 0.74702 0.53260 0.84894 0.89077 0.93079 0.16977 0.02867 0.22820 1.17433 0.81408 0.75059 0.51890 0.83195 0.92484 0.88258 0.09485 0.18879 0.05258 1.17424 0.81387 0.77160 0.28293 0.91864 0.80023 0.90032 0.08760 -0.01518 0.04275 1.17421 0.81395 0.76701 0.25149 0.84791 0.89467 0.91784 0.08211 -0.06144 0.02258 1.17427 0.81412 0.74608 0.50885 0.86389 0.89068 0.90717 0.19384 0.04221 0.19266 1.17438 0.81416 0.79368 0.14225 0.81897 0.88003 0.81656 0.15935 0.08571 0.19637 0.52088 0.24195 0.51997 0.26023 0.51654 0.27912 0.51659 0.26563 0.51867 0.28201 0.52422 0.26477 0.51914 0.28664 0.51999 0.29214 0.52063 0.25802 0.51818 0.27090 0.51752 0.25991 0.51559 0.26145 0.51854 0.25691 0.50756 0.22220 0.51403 0.18509 0.51978 0.23279 0.52045 0.22716 0.51535 0.23306 0.51554 0.23175 0.50637 0.17467 0.51671 0.22561 0.51688 0.22972 0.48298 0.16264 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 S F O O O N N C 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 0.792941 -0.172037 -0.681222 -0.185551 -0.178025 -0.034773 -0.447306 -0.004175 -0.462377 -0.467860 -0.394430 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0.39290 0.39995 0.40144 0.41063 0.41608 0.42202 0.42695 0.42766 0.43765 0.44630 0.45098 0.45438 0.46278 0.46986 0.47438 0.48051 0.48751 0.49738 0.50866 0.51276 0.51656 0.52157 0.52892 0.54524 0.55406 0.56163 0.57140 0.57576 0.57849 0.58999 0.60494 0.61286 0.61468 0.61995 0.62397 0.63916 0.65369 0.67581 0.69720 0.69859 0.70369 0.71176 0.72974 0.74051 0.74255 0.76124 0.76660 0.78173 0.78864 0.79472 0.80115 0.82005 0.82710 0.83702 0.85446 0.85651 0.87113 0.89256 0.89672 0.89812 0.90349 0.91335 0.91746 0.92100 0.92401 0.93002 0.93566 0.95587 0.97072 0.97396 0.98510 0.99127 1.00497 1.01414 1.01974 1.02449 1.03627 1.06831 1.08553 1.08903 1.09277 1.10496 1.12462 1.13046 1.13562 1.15375 1.15599 1.15833 1.16033 1.17613 1.19175 1.19884 1.21845 1.23005 1.25633 1.29056 1.32594 1.36073 1.37815 1.39537 1.41076 1.43403 1.49409 1.50686 1.52649 1.57666 1.60966 1.71989 1.93093 5.07438 5.14000 5.17773 7.47437 22.25018 22.29978 22.37710 22.46858 22.49988 22.51013 22.53195 22.54689 22.55845 22.58498 22.59173 22.60287 22.62214 22.64437 22.67085 22.67290 22.68266 22.68549 22.69930 22.74864 22.76540 31.45041 31.53851 41.45362 41.49548 41.50729 52.99280 191.73070 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 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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 -88.19512 -24.27074 -18.84107 -18.77650 -18.73198 -14.08281 -13.99898 -10.07314 -9.99495 -9.98986 -9.98871 -9.95688 -9.94879 -9.94557 -9.93939 -9.93809 -9.93623 -9.92690 -9.92337 -9.92262 -9.92049 -9.92013 -9.91884 -9.91857 -9.91017 -9.90615 -9.89903 -9.89429 -7.79184 -5.81229 -5.81068 -5.80456 -1.09824 -1.05258 -0.97524 -0.90182 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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 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 F 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 O 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S|49 H 1S|2S|50 H 1S|2S|51 H 1S|2S 0.74117 1.22713 0.98074 1.00370 1.12442 0.83713 1.79509 1.80264 1.79267 0.21071 0.20971 0.21023 0.66319 0.75794 0.63982 0.45698 0.63830 0.26936 1.13098 0.86133 1.02540 0.91687 1.33515 1.21226 1.36901 0.47217 0.40252 0.48341 1.13286 0.85898 0.97514 1.02338 1.21357 1.18217 0.85743 0.52989 0.49705 0.34328 1.13246 0.85915 0.96198 0.90639 1.15357 1.06357 1.18208 0.35588 0.24514 0.36993 1.13255 0.85914 0.98269 0.83468 1.09461 1.04343 1.23901 0.34589 0.23931 0.40541 1.15941 0.83088 0.83018 0.75626 0.90303 0.91387 1.19005 0.06605 0.04948 0.37305 1.15909 0.83118 0.82197 0.73884 1.10569 1.01059 1.01972 0.35453 0.17689 0.25058 1.17436 0.81412 0.72502 0.55152 0.85739 0.85929 0.88824 0.02002 0.00358 0.11900 1.17427 0.81415 0.72217 0.64507 0.86569 0.89589 0.90519 0.06421 0.16585 0.17626 1.17429 0.81415 0.72246 0.63948 0.88412 0.88159 0.89628 0.11254 0.13743 0.16720 1.17434 0.81416 0.72983 0.64483 0.90596 0.82861 0.89323 0.13062 0.10026 0.17016 1.17435 0.81418 0.73092 0.63741 0.84610 0.85710 0.91986 0.10141 0.13084 0.19045 1.17426 0.81410 0.71960 0.71492 0.88889 0.88935 0.89650 0.17058 0.15761 0.19307 1.17431 0.81421 0.73050 0.63683 0.80063 0.91699 0.92189 0.00457 0.11237 0.17853 1.17440 0.81396 0.75421 0.40669 0.82471 0.90424 0.84884 0.02974 -0.18490 -0.08932 1.17445 0.81398 0.72906 0.75892 0.78459 0.93526 0.88697 0.11341 0.25879 0.20052 1.17439 0.81404 0.75142 0.55246 0.82681 0.92747 0.85614 0.15195 0.18477 0.13005 1.17440 0.81405 0.75283 0.55072 0.83341 0.90571 0.86930 0.22453 0.03793 0.22815 1.17446 0.81393 0.74248 0.59350 0.82816 0.84058 0.89163 0.16620 0.08461 0.02930 1.17435 0.81413 0.74993 0.54484 0.85293 0.89762 0.87986 0.21693 0.03977 0.20168 1.17435 0.81414 0.74989 0.54234 0.83095 0.94455 0.85485 0.16393 0.16678 0.13252 1.17454 0.81400 0.78081 0.33131 0.82883 0.77543 0.87820 0.09697 -0.02449 0.03197 1.17431 0.81404 0.74722 0.57066 0.82566 0.85933 0.95260 0.13822 0.02191 0.23764 1.17436 0.81414 0.74982 0.53386 0.82408 0.90400 0.88867 0.11995 0.17108 0.03550 1.17436 0.81393 0.76997 0.33558 0.88747 0.79563 0.88205 0.09733 0.00583 0.01732 1.17431 0.81407 0.76286 0.31049 0.82880 0.86174 0.91473 0.09711 -0.03900 -0.00764 1.17433 0.81417 0.74695 0.52433 0.84594 0.86858 0.91422 0.18847 0.05734 0.17829 1.17449 0.81424 0.79241 0.16765 0.80653 0.86012 0.80305 0.14656 0.07753 0.19189 0.51616 0.26805 0.51303 0.26960 0.51160 0.29327 0.51178 0.28273 0.51344 0.29214 0.51793 0.27031 0.51024 0.30172 0.51069 0.31020 0.51729 0.27019 0.51198 0.27848 0.51314 0.27386 0.50730 0.25429 0.51496 0.27529 0.50815 0.23286 0.50803 0.19303 0.51553 0.24717 0.51566 0.24563 0.50992 0.23700 0.50988 0.23657 0.49309 0.16875 0.51293 0.24250 0.51191 0.24105 0.48371 0.17082 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 S F O O O N N C 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 0.639078 -0.209095 -0.613751 -0.230160 -0.176724 -0.072261 -0.469085 -0.012524 -0.428758 -0.429532 -0.392010 -0.402614 -0.618888 -0.290830 0.517440 -0.655955 -0.369496 -0.391034 -0.164860 -0.372054 -0.374305 0.312420 -0.341594 -0.215475 0.220520 0.282531 -0.312622 0.165529 0.215792 0.217367 0.195124 0.205481 0.194424 0.211760 0.188041 0.179109 0.212520 0.209537 0.212996 0.238407 0.209750 0.258987 0.298935 0.237302 0.238707 0.253075 0.253557 0.338153 0.244563 0.247044 0.345477 0.00000 1.37347530e-01 2.25456339e+00 -2.88747324e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.3491 5.7305 -7.3392 9.3180 -187.2182 -186.0048 -174.4294 -2.8232 35.4656 4.0544 -4.6674 -3.4540 8.1214 -2.8232 35.4656 4.0544 -82.4797 40.2489 -64.9056 99.3866 261.6656 -209.4104 12.2458 -54.0254 -55.3910 6.8567 -26982.9379 -4781.3208 -1207.2795 70.7063 1693.1815 -287.4927 9.0551 387.5340 -132.8874 -6294.4812 -4125.4455 -963.0772 408.9014 117.7681 114.9917 0 -1645.3888448 5.278E-9 8.998E-6 -3.4701064,-2.5679838,6.0380901,-2.0990103,26.3677846,3.0143165 C01 [X(C21H23F1N2O3S1)] 0.1373475 2.2545634 -2.8874732 @ 0.000020103 0.000008069 -0.000064340 0.000008958 -0.000014008 0.000005099 0.000008769 -0.000019676 0.000041689 0.000009833 0.000006262 0.000011386 0.000002600 0.000005647 0.000000393 0.000005906 -0.000004498 0.000010452 0.000005802 0.000008336 0.000004033 -0.000005150 0.000012174 0.000006109 -0.000004183 -0.000004733 -0.000001516 -0.000000050 -0.000000456 -0.000000997 -0.000002846 0.000009361 -0.000006331 -0.000004074 -0.000004867 -0.000001177 0.000007366 -0.000011855 -0.000005082 0.000009528 0.000001269 -0.000005744 0.000001770 0.000010535 0.000003218 -0.000039783 0.000010865 0.000027466 0.000000866 -0.000001749 -0.000002969 -0.000001456 -0.000004778 -0.000000477 0.000000002 0.000001687 0.000003629 0.000001642 -0.000003709 -0.000000133 0.000000577 -0.000002812 -0.000001970 -0.000012743 0.000019672 -0.000007222 0.000001751 0.000001248 0.000001023 -0.000002492 -0.000001497 -0.000001478 -0.000000827 0.000001447 -0.000002616 -0.000005700 -0.000007138 -0.000000743 0.000003161 0.000002003 0.000003940 -0.000012134 -0.000010014 -0.000010557 -0.000000178 -0.000002909 -0.000003132 0.000001988 0.000001283 -0.000000203 0.000000533 0.000001701 0.000001189 0.000001999 -0.000000055 0.000000074 -0.000000284 -0.000000739 0.000000669 -0.000001356 -0.000000963 0.000000840 -0.000001128 -0.000001134 -0.000000651 0.000000967 0.000000837 -0.000001223 0.000000853 -0.000000919 0.000000147 -0.000001756 0.000000197 -0.000001639 -0.000000403 0.000000154 0.000000421 -0.000002351 -0.000001724 -0.000002031 -0.000000664 -0.000001186 0.000001832 0.000001858 -0.000000829 -0.000000367 0.000006429 0.000000140 -0.000002000 -0.000000820 -0.000000435 -0.000001336 0.000000143 0.000000850 -0.000000699 -0.000000238 -0.000000899 -0.000002112 -0.000000389 0.000001001 -0.000000181 -0.000001935 -0.000000160 0.000000375 0.000001109 0.000000021 0.000001348 -0.000000365 0.000000448 0.000001578 -0.000001208 -0.000001464 0.000002016 379.29970319999967 AuxInfo=1/0/N:17,18,20,21,24,27,9,10,11,12,14,16,13,23,15,8,22,19,26,25,28,2,7,6,5,3,4,1/E:(1,2)(3,4)(7,8)(9,10)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,14.3,15.3,17.3,18.3,19.3,20.3,21.3,25.1,26.1,28.3/rA:51S3FO1OO1NNCCCCCCCC3CC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;;;;;;s8;s8;s6s9;s6s10;s8;s6;s13;s1s14;s15;s15;s1;s17;s18;s2s20s21;s19;s19;s4s23;s7s25;s24s26;s4s5s7;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s16;s16;s17;s18;s20;s21;s23;s24;s27;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2108 CBGUSER 000156328 EM64L-G09RevD.01 31-Aug-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 147 C1[X(C21H23FN2O3S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 379.29970319999967 0 1 AuxInfo=1/0/N:17,18,20,21,24,27,9,10,11,12,14,16,13,23,15,8,22,19,26,25,28,2,7,6,5,3,4,1/E:(1,2)(3,4)(7,8)(9,10)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,14.3,15.3,17.3,18.3,19.3,20.3,21.3,25.1,26.1,28.3/rA:51S3FO1OO1NNCCCCCCCC3CC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;;;;;;s8;s8;s6s9;s6s10;s8;s6;s13;s1s14;s15;s15;s1;s17;s18;s2s20s21;s19;s19;s4s23;s7s25;s24s26;s4s5s7;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s16;s16;s17;s18;s20;s21;s23;s24;s27;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-2157.inp" -scrdir="/scratch/" chk=000156328-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 000156328 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 32 19 16 16 16 14 14 12 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 31.9720718 18.9984033 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 1 0 0 0 2 2 0 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000254 0.000043 0.076584 0.023806 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -9.761064e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2495.6442104007 334 776 334 106 106 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 51 51 51 1.00e+00 60 F C21H23FN2O3S 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 0 379.29970319999967 AuxInfo=1/0/N:17,18,20,21,24,27,9,10,11,12,14,16,13,23,15,8,22,19,26,25,28,2,7,6,5,3,4,1/E:(1,2)(3,4)(7,8)(9,10)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,14.3,15.3,17.3,18.3,19.3,20.3,21.3,25.1,26.1,28.3/rA:51S3FO1OO1NNCCCCCCCC3CC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;;;;;;s8;s8;s6s9;s6s10;s8;s6;s13;s1s14;s15;s15;s1;s17;s18;s2s20s21;s19;s19;s4s23;s7s25;s24s26;s4s5s7;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s16;s16;s17;s18;s20;s21;s23;s24;s27;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2333263 0.0477067 0.0421249 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= 23871 NPrTT= 120951 LenC2= 16962 LenP2D= 50715. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 334 RedAO= T EigKep= 5.31D-04 NBF= 334 NBsUse= 334 1.00D-06 EigRej= -1.00D+00 NBFU= 334 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= 307 307 307 307 307 MxSgAt= 51 MxSgA2= 51. 1 Closed 1 0 1 -1644.69916104604 -1643.56562855395 1.133532492096 -1644.62311330463 -1.057484750681 -1645.07139602848 -0.448282723851 -1645.28753911659 -0.216143088113 -1645.36757199508 -0.080032878483 -1645.38515153238 -0.017579537303 -1645.38833604025 -0.003184507872 -1645.38869449749 -0.000358457242 -1645.38872904898 -0.000034551486 -1645.38875364124 -0.000024592264 -1645.38876254869 -0.000008907444 -1645.38885016179 -0.000087613099 -1645.38884820610 0.000001955681 -1645.38885080392 -0.000002597817 -1645.38885080021 0.000000003714 -1645.38885094033 -0.000000140122 -1645.38885094790 -0.000000007568 -1645.38885094811 -0.000000000214 -1645.38885094814 -0.000000000031 -1645.38885094817 -0.000000000030 -1645.38885095 21 1.638268289098e+03 -8.847287470029e+03 3.067986119582e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=1584105553. IVT= 358548 IEndB= 358548 NGot= 2818572288 MDV= 1253264256 LenX= 1253264256 LenY= 1253152259 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= 55945 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= 51. Will process 52 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=1 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= 2818571440 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=1583762250. 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= 55945 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 156 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 153 vectors produced by pass 0 Test12= 2.42D-14 1.00D-09 XBig12= 4.98D+02 9.49D+00. AX will form 153 AO Fock derivatives at one time. 153 vectors produced by pass 1 Test12= 2.42D-14 1.00D-09 XBig12= 1.91D+02 3.24D+00. 153 vectors produced by pass 2 Test12= 2.42D-14 1.00D-09 XBig12= 9.67D-01 1.78D-01. 153 vectors produced by pass 3 Test12= 2.42D-14 1.00D-09 XBig12= 4.86D-04 1.68D-03. 106 vectors produced by pass 4 Test12= 2.42D-14 1.00D-09 XBig12= 9.41D-08 2.77D-05. 13 vectors produced by pass 5 Test12= 2.42D-14 1.00D-09 XBig12= 1.12D-11 2.61D-07. 3 vectors produced by pass 6 Test12= 2.42D-14 1.00D-09 XBig12= 2.44D-15 5.50D-09. InvSVY: IOpt=1 It= 1 EMax= 2.49D-14 Solved reduced A of dimension 734 with 156 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 277.09 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 315.880 40.837 294.063 -33.065 7.566 221.311 439.802 87.281 561.070 -89.741 31.967 498.708 (Enter /mnt/data/applications/G09/g09/l716.exe) PT5283.100S 2017-08-31T14:18:00.000+02:00 -88.19512 -24.27074 -18.84107 -18.77650 -18.73198 -14.08281 -13.99899 -10.07314 -9.99495 -9.98985 -9.98871 -9.95688 -9.94880 -9.94557 -9.93939 -9.93809 -9.93623 -9.92691 -9.92337 -9.92263 -9.92048 -9.92013 -9.91884 -9.91857 -9.91017 -9.90615 -9.89904 -9.89429 -7.79184 -5.81229 -5.81068 -5.80457 -1.09824 -1.05258 -0.97524 -0.90182 -0.88427 -0.85115 -0.81221 -0.79422 -0.75010 -0.72938 -0.71638 -0.70964 -0.69222 -0.69177 -0.68655 -0.64968 -0.62405 -0.61676 -0.59654 -0.58433 -0.57282 -0.56920 -0.56297 -0.54224 -0.52765 -0.52406 -0.50120 -0.49729 -0.48199 -0.45522 -0.45210 -0.44985 -0.44179 -0.43826 -0.43274 -0.42987 -0.42650 -0.41056 -0.40489 -0.40140 -0.39551 -0.39283 -0.39142 -0.38813 -0.38705 -0.38142 -0.37594 -0.36752 -0.36529 -0.35446 -0.35177 -0.34768 -0.34342 -0.33770 -0.33617 -0.33377 -0.32195 -0.32104 -0.31516 -0.31068 -0.30727 -0.30210 -0.29944 -0.28731 -0.28005 -0.27332 -0.26091 -0.24913 -0.24039 -0.22268 -0.21809 -0.21133 -0.19019 -0.17280 -0.07300 -0.06397 -0.05235 -0.04097 -0.03202 -0.02871 -0.02170 -0.01279 0.01905 0.04615 0.06607 0.07052 0.07435 0.07812 0.07887 0.08460 0.08758 0.09445 0.09941 0.10437 0.10660 0.10914 0.11526 0.12004 0.12101 0.12699 0.13376 0.13425 0.13685 0.14240 0.14749 0.14979 0.15217 0.15775 0.16013 0.16317 0.17011 0.17405 0.18179 0.18306 0.18780 0.19038 0.19547 0.19829 0.20285 0.20537 0.21252 0.21571 0.21801 0.22290 0.23347 0.23765 0.24240 0.24720 0.26202 0.26763 0.27558 0.27618 0.28203 0.28295 0.28573 0.29267 0.29538 0.29813 0.30169 0.30661 0.30895 0.31402 0.32276 0.32596 0.33269 0.33558 0.33857 0.34124 0.34353 0.34595 0.35208 0.35402 0.36124 0.36410 0.36693 0.37087 0.37372 0.37717 0.37932 0.38435 0.39060 0.39290 0.39996 0.40145 0.41064 0.41608 0.42203 0.42695 0.42767 0.43766 0.44630 0.45099 0.45437 0.46278 0.46986 0.47437 0.48050 0.48751 0.49739 0.50866 0.51276 0.51656 0.52156 0.52893 0.54524 0.55406 0.56164 0.57139 0.57575 0.57849 0.58999 0.60494 0.61286 0.61468 0.61995 0.62397 0.63915 0.65368 0.67580 0.69719 0.69860 0.70370 0.71176 0.72975 0.74052 0.74256 0.76124 0.76660 0.78173 0.78864 0.79472 0.80115 0.82005 0.82710 0.83701 0.85446 0.85650 0.87112 0.89256 0.89672 0.89812 0.90348 0.91335 0.91746 0.92099 0.92401 0.93002 0.93566 0.95586 0.97073 0.97395 0.98510 0.99127 1.00496 1.01414 1.01974 1.02449 1.03626 1.06830 1.08553 1.08902 1.09277 1.10495 1.12461 1.13046 1.13562 1.15374 1.15599 1.15833 1.16033 1.17612 1.19175 1.19884 1.21845 1.23005 1.25632 1.29056 1.32594 1.36073 1.37815 1.39536 1.41076 1.43403 1.49409 1.50686 1.52648 1.57666 1.60964 1.71990 1.93093 5.07440 5.14000 5.17773 7.47437 22.25018 22.29978 22.37710 22.46858 22.49988 22.51013 22.53195 22.54689 22.55846 22.58497 22.59173 22.60286 22.62214 22.64437 22.67085 22.67290 22.68267 22.68549 22.69930 22.74864 22.76540 31.45040 31.53850 41.45362 41.49548 41.50729 52.99280 191.73069 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 S F O O O N N C 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 0.639058 -0.209094 -0.613747 -0.230169 -0.176712 -0.072272 -0.469129 -0.012305 -0.428890 -0.429488 -0.391991 -0.402710 -0.619096 -0.290804 0.517510 -0.655928 -0.369475 -0.391053 -0.164886 -0.372074 -0.374273 0.312407 -0.341599 -0.215506 0.220527 0.282558 -0.312597 0.165547 0.215726 0.217383 0.195145 0.205484 0.194416 0.211767 0.188038 0.179140 0.212538 0.209567 0.213029 0.238394 0.209746 0.258978 0.298937 0.237305 0.238708 0.253079 0.253549 0.338171 0.244573 0.247040 0.345478 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 S F O O O N N C C C C C C C C C C C C C C C C C C C C C 0.639058 -0.209094 -0.613747 -0.230169 -0.176712 -0.072272 -0.123651 0.203421 -0.016362 -0.029588 0.007813 -0.011033 -0.196500 0.157335 0.517510 -0.098014 -0.132169 -0.152344 -0.164886 -0.118995 -0.120724 0.312407 -0.003427 0.029067 0.220527 0.282558 -0.065557 0.165547 0.00000 -1.40843047e-01 -2.14297900e+00 -2.97107932e+00 3.15880483e+02 4.08371611e+01 2.94063382e+02 -3.30650369e+01 7.56595438e+00 2.21311481e+02 -9.1274 -1.9284 -0.0013 0.0002 0.0013 2.8447 8.7421 10.9439 18.7087 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 7.6074 9.7636 18.4953 28.2046 32.1283 43.8476 55.7054 57.8724 92.3055 103.5463 127.7336 131.0996 137.3939 171.4017 191.1456 223.0463 239.3698 247.4091 252.7385 274.0510 291.6256 303.4856 321.5371 344.4396 351.0930 358.5415 386.1552 397.6992 405.4024 411.9633 421.3292 441.1369 449.5340 464.3731 489.8042 523.0081 540.8304 544.0792 581.1483 589.8154 600.0463 618.7445 630.1945 656.6701 675.7416 682.8051 709.8609 741.2706 744.5504 752.2196 769.7496 790.3826 803.2484 805.1513 806.9104 807.6295 818.8136 823.1456 835.6689 845.3117 873.8433 895.7828 925.5826 936.0828 937.5294 945.4804 958.2315 969.8754 970.7841 1004.4630 1006.5401 1019.6097 1027.6815 1057.3603 1060.9698 1068.2829 1080.8051 1102.3804 1115.9523 1119.3599 1127.7162 1134.7934 1154.7194 1155.5531 1180.8346 1188.9433 1195.1400 1197.1715 1214.9807 1219.1878 1234.5987 1252.3084 1253.7821 1262.5090 1268.7697 1286.7351 1295.4643 1302.8317 1314.6870 1321.1074 1329.2371 1337.3032 1345.7144 1352.5175 1366.5079 1382.9518 1389.7518 1406.1378 1411.0354 1421.2758 1428.0937 1446.3581 1457.7571 1464.2829 1469.5732 1469.9542 1472.6649 1482.7930 1494.4153 1601.6257 1612.0967 1613.9769 1625.1702 1760.9089 2833.5643 2847.5732 2908.8284 2945.8496 2968.0233 2973.7237 2981.3277 3020.5747 3025.4174 3028.9644 3034.4008 3037.1967 3040.7529 3049.8321 3124.7475 3127.4635 3132.0135 3133.9740 3138.4740 3166.8614 3171.2427 3174.1140 3618.7547 7.5725 5.7893 5.0610 6.4036 4.3455 3.6847 4.6336 5.2592 3.1505 6.4231 5.1624 7.3403 8.2803 5.8057 4.0728 3.0272 2.3594 6.7276 3.7271 5.3800 5.2469 2.8223 6.0231 3.9497 3.8553 3.1973 4.7690 3.6645 6.7291 2.9569 2.2233 3.3012 4.2819 3.0988 3.5012 8.4521 3.5648 5.5509 3.3772 1.1486 3.3439 3.3629 6.8409 8.7928 7.8736 10.5865 3.6361 4.6002 4.4587 2.5845 1.9073 3.7102 1.7907 1.7564 4.9187 1.5964 1.2577 4.1708 5.5189 1.9753 6.0079 1.7600 1.3570 1.5035 1.3346 1.4571 1.3554 2.0733 1.5663 1.6654 2.5138 3.2181 1.9409 2.9704 6.2280 2.0023 1.9842 1.8095 2.6342 1.4911 1.8321 1.3520 1.4467 1.3074 1.4591 4.1695 1.7352 1.5960 3.3690 1.2392 1.6224 1.5402 1.6060 1.2732 1.2583 1.3322 1.2846 1.2571 1.3208 1.3917 2.6282 1.3071 1.4830 1.5336 1.3837 5.4649 1.4135 2.8588 1.1296 3.7332 2.8248 1.0906 1.0933 1.0798 2.0459 1.6284 1.0988 1.0926 2.6876 7.5185 6.5148 8.3145 7.6670 11.0770 1.0713 1.0704 1.0675 1.0816 1.0599 1.0594 1.0615 1.0886 1.1018 1.0914 1.0866 1.1015 1.0579 1.1011 1.0930 1.0899 1.0899 1.1092 1.0896 1.0966 1.0951 1.0959 1.0809 0.0003 0.0003 0.0010 0.0030 0.0026 0.0042 0.0085 0.0104 0.0158 0.0406 0.0496 0.0743 0.0921 0.1005 0.0877 0.0887 0.0796 0.2426 0.1403 0.2381 0.2629 0.1532 0.3669 0.2761 0.2800 0.2422 0.4190 0.3415 0.6516 0.2957 0.2325 0.3785 0.5098 0.3937 0.4949 1.3622 0.6143 0.9681 0.6720 0.2354 0.7094 0.7586 1.6007 2.2339 2.1183 2.9080 1.0795 1.4893 1.4563 0.8616 0.6658 1.3656 0.6807 0.6708 1.8869 0.6135 0.4968 1.6650 2.2708 0.8316 2.7030 0.8321 0.6849 0.7762 0.6912 0.7675 0.7333 1.1491 0.8697 0.9900 1.5005 1.9711 1.2077 1.9567 4.1305 1.3463 1.3656 1.2956 1.9328 1.1008 1.3728 1.0258 1.1365 1.0286 1.1987 3.4726 1.4603 1.3477 2.9302 1.0852 1.4570 1.4231 1.4875 1.1957 1.1934 1.2996 1.2701 1.2572 1.3450 1.4312 2.7360 1.3773 1.5824 1.6530 1.5223 6.1581 1.6085 3.3303 1.3251 4.4431 3.3943 1.3442 1.3689 1.3641 2.6033 2.0731 1.4040 1.4154 3.5363 11.3633 9.9755 12.7609 11.9309 20.2369 5.0680 5.1138 5.3217 5.5304 5.5011 5.5196 5.5590 5.8519 5.9420 5.8999 5.8947 5.9867 5.7630 6.0344 6.2881 6.2811 6.2994 6.4188 6.3232 6.4799 6.4889 6.5051 8.3396 0.0730 1.6355 2.5549 0.6873 3.6595 0.8078 1.1796 0.0364 1.1278 0.6906 2.6814 2.0908 3.4161 0.5894 1.5604 0.0976 1.7239 3.7642 10.1119 5.0664 5.9582 2.5248 3.5472 5.3832 5.8472 1.6930 9.4457 3.1795 5.4262 0.0195 1.5459 10.0146 2.4535 3.9673 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