Gaussian 09 GINC-KIMIK2124 CBGUSER 000083824 EM64L-G09RevD.01 15-Jun-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 344.2356999999997 0 1 AuxInfo=1/0/N:27,25,26,23,24,16,18,13,15,11,12,10,8,19,21,17,7,14,22,20,9,6,5,1,4,2,3/CRV:2.3,3.3,4.3,5.3,14.3,15.3,19.3,20.3,25.1,26.1/rA:53OO1OO1NNCCCCCCCCCCCCC3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s5;;s7;s8;s7s8;s5s10;s9;s8;s5s13;s10;s1s14;s16s17;s9;s2s6s9;s6s19;s3s4s14;s19;s21;s23;s24s25;s3;s7;s8;s10;s11;s11;s12;s12;s13;s13;s14;s15;s15;s16;s16;s17;s18;s18;s6;s23;s1;s24;s25;s26;s27;s27;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-28541.inp" -scrdir="/scratch/" chk=000083824.chk nprocshared=8 mem=31GB #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 000083824 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 16 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 1 1 1 15.9949146 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 1.0078250 1.0078250 1.0078250 0 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 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 (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 1 1 2 3 3 4 5 5 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 16 17 17 18 18 19 19 21 23 23 24 24 25 25 26 27 27 27 17 47 20 22 27 22 7 12 15 20 21 45 9 11 28 10 11 14 29 13 19 20 12 16 30 31 32 33 34 15 35 36 17 22 37 38 39 18 40 41 18 42 43 44 21 23 24 25 46 26 48 26 49 50 51 52 53 1.4289 0.9718 1.222 1.3634 1.431 1.2236 1.4669 1.4598 1.4595 1.3981 1.3893 1.0132 1.5367 1.5307 1.1017 1.5514 1.5441 1.5405 1.0997 1.5436 1.5093 1.5494 1.541 1.5333 1.1009 1.0959 1.096 1.0967 1.098 1.5327 1.0968 1.0959 1.5389 1.5015 1.0987 1.0973 1.0944 1.5311 1.0966 1.0971 1.5298 1.0965 1.0965 1.0967 1.3937 1.385 1.3812 1.3986 1.0845 1.3951 1.084 1.406 1.0868 1.0867 1.0931 1.0942 1.0941 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A104 A105 A106 A107 A108 A109 A110 17 22 7 7 12 20 20 21 5 5 5 9 9 11 10 10 10 11 11 14 7 7 7 13 13 19 8 8 8 12 12 16 7 7 7 8 8 31 5 5 5 10 10 33 9 9 9 15 15 35 8 8 8 17 17 22 5 5 5 13 13 38 10 10 10 18 18 40 1 1 1 14 14 18 16 16 16 17 17 43 9 9 21 2 2 6 6 6 19 3 3 4 19 19 25 21 21 26 23 23 26 24 24 25 3 3 3 51 51 52 1 3 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 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 27 27 27 47 27 12 15 15 21 45 45 9 11 28 11 28 28 11 14 29 14 29 29 13 19 20 19 20 20 12 16 30 16 30 30 8 31 32 31 32 32 10 33 34 33 34 34 15 35 36 35 36 36 17 22 37 22 37 37 13 38 39 38 39 39 18 40 41 40 41 41 14 18 42 18 42 42 17 43 44 43 44 44 21 23 23 6 9 9 19 24 24 4 14 14 25 46 46 26 48 48 26 49 49 25 50 50 51 52 53 52 53 53 107.7427 115.4478 112.1388 104.9548 114.2733 111.4283 124.9488 123.6215 101.75 111.1197 109.0144 118.5079 108.71 107.4164 109.2215 110.0011 108.0907 112.7583 107.352 109.2803 103.52 117.0191 110.7352 112.3494 111.3888 102.064 111.235 111.1268 108.0861 111.2402 107.596 107.3599 109.3931 109.2688 111.5073 110.531 108.9235 107.2009 109.2622 109.4564 111.3137 109.1474 110.2129 107.4059 105.3938 111.9744 112.5952 109.7613 109.9204 107.1991 111.5061 111.4994 108.8766 109.3789 108.3485 107.0803 103.4298 111.7632 111.974 109.6301 111.4836 108.5124 111.3096 109.9011 110.0053 109.0469 109.7503 106.7143 110.9763 107.4285 107.3856 110.9793 110.5737 109.3754 112.0331 108.4863 109.3593 109.866 109.5332 107.4482 109.3261 130.6452 120.0263 126.8087 126.0768 107.1144 110.0615 127.1449 122.7924 126.4163 109.5314 124.0523 118.3392 121.4048 120.2557 117.3072 121.8122 120.8804 120.8415 119.6579 119.5006 120.6906 119.7776 119.5315 108.1 110.2159 110.2402 108.746 108.7306 110.7405 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D149 D150 D151 D152 D153 D154 D155 D156 D157 D158 D159 D160 D161 D162 D163 D164 D165 D166 D167 D168 D169 D170 D171 D172 D173 D174 D175 D176 D177 D178 D179 D180 D181 D182 D183 D184 47 47 47 27 27 22 22 22 12 12 12 15 15 15 7 7 7 15 15 15 7 7 7 12 12 12 21 21 45 45 20 20 45 45 5 5 5 11 11 11 28 28 28 5 5 5 9 9 9 28 28 28 11 11 11 14 14 14 29 29 29 10 10 10 14 14 14 29 29 29 10 10 10 11 11 11 29 29 29 7 7 7 19 19 19 20 20 20 7 7 13 13 20 20 7 7 13 13 19 19 8 8 8 16 16 16 30 30 30 8 8 8 12 12 12 30 30 30 9 9 9 35 35 35 36 36 36 8 8 8 22 22 22 37 37 37 8 8 17 17 37 37 10 10 10 40 40 40 41 41 41 1 1 1 14 14 14 42 42 42 9 9 23 23 9 9 21 21 6 6 19 19 19 19 46 46 21 21 48 48 23 23 49 49 1 1 1 3 3 3 3 3 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 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 9 9 9 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 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 19 19 19 19 19 19 19 19 21 21 21 21 23 23 23 23 24 24 24 24 25 25 25 25 17 17 17 22 22 27 27 27 7 7 7 7 7 7 12 12 12 12 12 12 15 15 15 15 15 15 20 20 20 20 21 21 21 21 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 14 14 14 14 14 14 14 14 14 13 13 13 13 13 13 13 13 13 19 19 19 19 19 19 20 20 20 20 20 20 12 12 12 12 12 12 12 12 12 16 16 16 16 16 16 16 16 16 15 15 15 15 15 15 15 15 15 17 17 17 17 17 17 17 17 17 22 22 22 22 22 22 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 21 21 21 21 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 26 26 26 26 14 18 42 4 14 51 52 53 9 11 28 9 11 28 10 33 34 10 33 34 13 38 39 13 38 39 2 9 2 9 19 24 19 24 13 19 20 13 19 20 13 19 20 8 31 32 8 31 32 8 31 32 12 16 30 12 16 30 12 16 30 7 31 32 7 31 32 7 31 32 17 22 37 17 22 37 17 22 37 15 35 36 15 35 36 15 35 36 21 23 21 23 21 23 2 6 2 6 2 6 5 33 34 5 33 34 5 33 34 18 40 41 18 40 41 18 40 41 5 38 39 5 38 39 5 38 39 1 18 42 1 18 42 1 18 42 3 4 3 4 3 4 17 43 44 17 43 44 17 43 44 16 43 44 16 43 44 16 43 44 6 24 6 24 25 46 25 46 26 48 26 48 26 49 26 49 25 50 25 50 24 50 24 50 -71.6903 166.8264 49.2678 -0.0068 179.9713 -179.88 61.3915 -61.1561 -171.2279 61.6913 -56.505 -46.6142 -173.695 68.1087 -59.9755 -179.4438 61.9767 -179.256 61.2757 -57.3038 40.946 -76.9084 161.1033 164.1994 46.345 -75.6433 -179.3856 0.5074 0.199 -179.908 -0.0438 179.5585 -179.635 -0.0327 32.8819 -91.2862 152.3602 155.0078 30.8397 -85.5139 -82.0658 153.7662 37.4126 -57.9219 -179.0488 62.6261 -175.1942 63.679 -54.6462 61.2358 -59.8911 -178.2162 -54.9038 -179.4328 63.0062 -179.1596 56.3115 -61.2495 61.5944 -62.9346 179.5044 54.4324 174.791 -67.6788 177.0533 -62.5881 54.9421 -62.5345 57.8242 175.3543 -56.4005 -178.9838 63.0922 -178.5837 58.8331 -59.091 62.1162 -60.467 -178.3911 -8.813 -128.1045 111.0122 118.3468 -0.9447 -121.828 -127.8419 112.8665 -8.0168 -120.3117 60.2728 120.1241 -59.2914 0.7118 -178.7037 -55.5451 124.5609 59.084 -120.81 179.1708 -0.7231 56.8868 176.5459 -65.7261 -178.6482 -58.9891 58.7389 -61.3191 58.3399 176.0679 -55.6663 -176.5804 66.2061 179.8077 58.8936 -58.3199 62.3352 -58.5789 -175.7923 -18.6468 100.6862 -139.1381 102.1048 -138.5622 -18.3865 -140.2246 -20.8916 99.2841 -63.6783 55.6989 177.2624 60.1133 179.4905 -58.946 176.5165 -64.1062 57.4572 61.0525 -118.9688 -62.743 117.2357 -179.9481 0.0306 54.9096 176.3656 -66.7255 176.3232 -62.2209 54.6881 -67.1107 54.3453 171.2542 66.8841 -53.7751 -171.5807 -54.5973 -175.2565 66.938 -176.8602 62.4806 -55.3249 -0.4578 179.9193 179.03 -0.5929 179.9522 -0.2172 0.5892 -179.5802 -179.3495 0.4905 0.2061 -179.9539 -0.2377 179.8028 179.9297 -0.0298 0.1575 179.982 -179.6841 0.1405 -0.1403 -179.9652 179.8193 -0.0056 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 318 318 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 53 53 53 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= 23005 NPrTT= 117048 LenC2= 20087 LenP2D= 62401. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 322 RedAO= T EigKep= 5.69D-04 NBF= 322 NBsUse= 322 1.00D-06 EigRej= -1.00D+00 NBFU= 322 Using GEDIIS/GDIIS optimizer. local minimum Step number 12 out of a maximum of 318 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00061 0.00512 0.00537 0.00570 0.00637 0.00677 0.00749 0.00893 0.01200 0.01277 0.01330 0.01464 0.01653 0.01765 0.01782 0.02013 0.02052 0.02070 0.02093 0.02120 0.02198 0.02200 0.02228 0.02253 0.02329 0.02755 0.02999 0.03175 0.03560 0.03694 0.03858 0.03977 0.04003 0.04164 0.04359 0.04414 0.04615 0.04616 0.04827 0.04883 0.05130 0.05223 0.05266 0.05320 0.05390 0.05489 0.05628 0.05803 0.05872 0.06004 0.06408 0.06665 0.07029 0.07283 0.07423 0.07769 0.07854 0.08112 0.08166 0.08366 0.08641 0.09123 0.09300 0.09814 0.10166 0.10257 0.10511 0.10752 0.11334 0.11493 0.13217 0.14330 0.14944 0.15580 0.15982 0.15994 0.15999 0.16001 0.16009 0.16048 0.16088 0.16282 0.17152 0.17846 0.18531 0.19010 0.19267 0.19626 0.20674 0.22001 0.22688 0.23791 0.24311 0.24612 0.24917 0.25484 0.25707 0.26271 0.26551 0.26607 0.27180 0.27233 0.27439 0.28434 0.28687 0.28965 0.29013 0.29572 0.30370 0.30879 0.31536 0.33329 0.33563 0.33703 0.33817 0.33851 0.33950 0.34016 0.34037 0.34052 0.34055 0.34069 0.34084 0.34127 0.34135 0.34175 0.34199 0.34300 0.34317 0.34362 0.34470 0.34911 0.35196 0.35209 0.35443 0.35530 0.35788 0.37269 0.39734 0.41186 0.42650 0.42723 0.43562 0.44140 0.45436 0.45701 0.46864 0.47618 0.48804 0.49550 0.53384 0.88401 0.93803 RFO step: Lambda=-4.33240781D-07. 1 2 0.00097707 0.00000058 0.00000438 0.00000437 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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 A105 A106 A107 A108 A109 A110 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 D154 D155 D156 D157 D158 D159 D160 D161 D162 D163 D164 D165 D166 D167 D168 D169 D170 D171 D172 D173 D174 D175 D176 D177 D178 D179 D180 D181 D182 D183 D184 2.77215 1.88356 2.38010 2.67736 2.80600 2.35919 2.80700 2.78919 2.80473 2.64834 2.68296 1.92735 2.96081 2.89976 2.12354 2.94111 2.92786 2.94970 2.09807 2.97704 2.87444 2.93123 2.91999 2.92179 2.10173 2.09285 2.08988 2.09216 2.12203 2.94731 2.08220 2.08522 2.95862 2.87495 2.09361 2.11259 2.08788 2.91858 2.09350 2.09116 2.90914 2.10301 2.08854 2.09465 2.68670 2.65232 2.65624 2.68425 2.06918 2.68028 2.06999 2.67429 2.06986 2.07070 2.07663 2.08280 2.08352 1.87446 2.02498 1.97479 1.83783 2.02163 1.95515 2.13903 2.18873 1.77430 1.94048 1.93370 2.06504 1.85302 1.89287 1.92626 1.90505 1.88446 1.96260 1.90309 1.88025 1.77684 2.00610 1.93693 1.99924 1.95574 1.79513 1.91959 1.94660 1.87640 1.94289 1.87266 1.90289 1.91073 1.90875 1.91755 1.93089 1.91875 1.87692 1.93311 1.89769 1.94265 1.91592 1.90240 1.87099 1.84391 1.92191 1.91287 1.95938 1.93229 1.89311 1.93368 1.95878 1.89042 1.96313 1.87911 1.83279 1.81994 1.94298 1.93004 1.91443 1.97327 1.88379 1.95102 1.91608 1.91046 1.91629 1.89325 1.87503 1.95997 1.85880 1.91423 1.92174 1.89351 1.91539 1.94160 1.92635 1.92879 1.88696 1.90142 1.87698 1.90539 2.28893 2.08887 2.19196 2.21973 1.87148 1.89746 2.25069 2.13502 2.12041 1.94508 2.21768 2.07657 2.08856 2.11799 2.04929 2.12628 2.10762 2.10383 2.09144 2.08792 2.11280 2.08119 2.08920 1.83131 1.91614 1.92390 1.93968 1.94351 1.90826 -0.77546 -2.88029 1.33131 0.01274 -3.12380 -3.14105 1.05640 -1.04679 -3.05108 1.01853 -1.08776 -0.82646 -3.04003 1.13686 -1.00281 -3.10943 1.11663 -3.12724 1.04933 -1.00780 0.62924 -1.43371 2.75544 2.82517 0.76222 -1.33181 -3.12923 0.01779 -0.01192 3.13510 -0.01177 3.12354 -3.12825 0.00705 0.67228 -1.49929 2.75631 2.80202 0.63044 -1.39714 -1.35104 2.76057 0.73299 -0.98651 -3.10468 1.12222 -3.02970 1.13532 -0.92096 1.14366 -0.97451 -3.03079 -0.96968 -3.13409 1.06392 -3.13498 0.98379 -1.10138 1.10889 -1.05552 -3.14070 0.97580 3.08055 -1.13220 3.10757 -1.07087 0.99957 -1.09141 1.01334 3.08377 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0.00015 -0.00004 -0.00006 0.00009 -0.00003 -0.00003 -0.00003 0.00005 0.00000 0.00000 0.00000 0.00017 0.00012 -0.00029 0.00001 0.00003 -0.00004 0.00004 0.00005 -0.00009 0.00002 -0.00001 -0.00001 -0.00004 0.00001 0.00004 -0.00019 -0.00018 -0.00020 0.00011 0.00014 0.00028 -0.00032 -0.00025 -0.00060 -0.00080 -0.00081 0.00099 0.00106 0.00095 -0.00009 0.00006 0.00001 0.00000 0.00015 0.00011 -0.00014 -0.00007 -0.00017 -0.00027 -0.00020 -0.00029 -0.00046 -0.00059 -0.00048 -0.00028 -0.00041 -0.00030 -0.00010 -0.00016 0.00022 0.00017 0.00001 0.00010 -0.00032 -0.00024 0.00040 0.00049 0.00026 0.00021 0.00031 0.00007 0.00024 0.00034 0.00010 0.00011 0.00027 0.00029 0.00022 0.00038 0.00039 0.00020 0.00035 0.00037 0.00017 0.00014 0.00018 0.00028 0.00024 0.00029 0.00003 0.00000 0.00004 -0.00011 -0.00017 -0.00024 -0.00012 -0.00018 -0.00025 0.00005 0.00000 -0.00008 -0.00042 0.00028 -0.00042 -0.00046 0.00024 -0.00045 -0.00043 0.00027 -0.00043 -0.00064 -0.00089 -0.00074 -0.00073 -0.00099 -0.00083 -0.00076 -0.00102 -0.00087 -0.00056 -0.00054 -0.00036 -0.00033 -0.00023 -0.00020 0.00034 0.00040 0.00021 0.00027 0.00017 0.00023 -0.00010 -0.00017 -0.00014 -0.00006 -0.00013 -0.00009 -0.00012 -0.00019 -0.00016 0.00034 0.00045 0.00051 0.00036 0.00046 0.00052 0.00037 0.00047 0.00053 0.00068 0.00069 0.00079 0.00088 0.00089 0.00100 0.00100 0.00101 0.00112 0.00044 0.00044 0.00055 0.00064 0.00065 0.00076 0.00030 0.00030 0.00041 -0.00009 -0.00010 0.00035 0.00034 0.00068 0.00067 -0.00032 -0.00031 -0.00049 -0.00046 -0.00045 -0.00063 -0.00044 -0.00043 -0.00061 -0.00027 -0.00016 -0.00022 -0.00006 0.00005 -0.00001 0.00003 0.00014 0.00009 0.00014 0.00007 0.00012 0.00005 -0.00010 -0.00002 -0.00007 0.00001 -0.00010 -0.00007 -0.00001 0.00002 0.00006 0.00006 -0.00002 -0.00002 0.00000 0.00001 -0.00003 -0.00002 -0.00002 -0.00004 -0.00002 -0.00003 2.77258 1.88371 2.38015 2.67700 2.80657 2.35924 2.80697 2.78919 2.80482 2.64835 2.68292 1.92734 2.96074 2.89976 2.12345 2.94121 2.92783 2.94923 2.09808 2.97724 2.87443 2.93100 2.92003 2.92178 2.10168 2.09287 2.08989 2.09216 2.12191 2.94724 2.08218 2.08522 2.95927 2.87475 2.09356 2.11250 2.08786 2.91864 2.09350 2.09113 2.90887 2.10294 2.08853 2.09466 2.68677 2.65232 2.65619 2.68427 2.06916 2.68031 2.06998 2.67429 2.06986 2.07069 2.07661 2.08270 2.08346 1.87495 2.02497 1.97492 1.83785 2.02163 1.95511 2.13897 2.18883 1.77434 1.94035 1.93381 2.06496 1.85305 1.89292 1.92635 1.90506 1.88433 1.96246 1.90300 1.88051 1.77668 2.00611 1.93717 1.99924 1.95561 1.79517 1.91954 1.94664 1.87644 1.94292 1.87268 1.90282 1.91084 1.90874 1.91756 1.93071 1.91883 1.87690 1.93308 1.89767 1.94271 1.91589 1.90237 1.87105 1.84392 1.92200 1.91258 1.95955 1.93233 1.89309 1.93334 1.95962 1.89067 1.96232 1.87915 1.83285 1.82001 1.94291 1.92991 1.91453 1.97328 1.88381 1.95106 1.91598 1.91048 1.91624 1.89335 1.87502 1.95973 1.85893 1.91435 1.92172 1.89335 1.91557 1.94164 1.92621 1.92873 1.88702 1.90157 1.87694 1.90533 2.28901 2.08884 2.19194 2.21970 1.87154 1.89746 2.25069 2.13502 2.12058 1.94520 2.21739 2.07658 2.08858 2.11795 2.04933 2.12633 2.10753 2.10385 2.09143 2.08791 2.11276 2.08119 2.08924 1.83112 1.91597 1.92370 1.93979 1.94366 1.90854 -0.77578 -2.88055 1.33071 0.01193 -3.12462 -3.14006 1.05746 -1.04584 -3.05117 1.01858 -1.08775 -0.82645 -3.03988 1.13697 -1.00295 -3.10950 1.11647 -3.12751 1.04913 -1.00809 0.62877 -1.43430 2.75496 2.82489 0.76181 -1.33211 -3.12933 0.01763 -0.01169 3.13526 -0.01176 3.12363 -3.12858 0.00681 0.67268 -1.49880 2.75657 2.80223 0.63075 -1.39707 -1.35080 2.76091 0.73310 -0.98640 -3.10441 1.12251 -3.02948 1.13570 -0.92057 1.14386 -0.97415 -3.03042 -0.96950 -3.13396 1.06410 -3.13471 0.98403 -1.10110 1.10892 -1.05553 -3.14065 0.97569 3.08038 -1.13244 3.10744 -1.07105 0.99931 -1.09136 1.01334 3.08370 -1.01352 3.05981 1.04383 3.12589 0.91604 -1.09994 1.02846 -1.18140 3.08581 -0.30010 -2.41992 1.78224 1.87597 -0.24384 -2.32487 -2.37089 1.79248 -0.28855 -2.09821 1.04592 2.13586 -1.00318 0.00937 -3.12968 -0.99793 2.13819 0.97528 -2.17179 3.13107 -0.01600 0.96798 3.06367 -1.17504 3.13459 -1.05290 0.99157 -1.06798 1.02771 3.07218 -0.96664 -3.09752 1.13159 -3.11784 1.03446 -1.01962 1.10279 -1.02809 -3.08217 -0.17954 1.90287 -2.27682 1.91579 -2.28498 -0.18149 -2.24878 -0.16636 1.93713 -1.04601 1.02209 3.11861 1.16235 -3.05274 -0.95622 -3.11038 -1.04228 1.05424 1.24711 -1.88910 -0.94705 2.19993 -2.98536 0.16161 0.96264 3.05731 -1.15207 3.09336 -1.09515 0.97866 -1.14559 0.94908 3.02289 1.14610 -0.97163 -3.00655 -0.98292 -3.10065 1.14761 -3.06596 1.09950 -0.93542 0.00049 -3.13540 3.13988 0.00399 3.13682 -0.01769 -0.00201 3.12667 -3.13775 0.00535 -0.00311 3.13999 -0.00064 3.13913 -3.12909 0.01068 0.00037 -3.14026 3.14047 -0.00015 0.00149 -3.14108 -3.13829 0.00233 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000179 0.000024 0.007290 0.000977 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.541433e-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 1 1 2 3 3 4 5 5 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 16 17 17 18 18 19 19 21 23 23 24 24 25 25 26 27 27 27 17 47 20 22 27 22 7 12 15 20 21 45 9 11 28 10 11 14 29 13 19 20 12 16 30 31 32 33 34 15 35 36 17 22 37 38 39 18 40 41 18 42 43 44 21 23 24 25 46 26 48 26 49 50 51 52 53 1.467 0.9967 1.2595 1.4168 1.4849 1.2484 1.4854 1.476 1.4842 1.4014 1.4198 1.0199 1.5668 1.5345 1.1237 1.5564 1.5494 1.5609 1.1103 1.5754 1.5211 1.5511 1.5452 1.5461 1.1122 1.1075 1.1059 1.1071 1.1229 1.5596 1.1019 1.1034 1.5656 1.5214 1.1079 1.1179 1.1049 1.5444 1.1078 1.1066 1.5394 1.1129 1.1052 1.1084 1.4217 1.4035 1.4056 1.4204 1.095 1.4183 1.0954 1.4152 1.0953 1.0958 1.0989 1.1022 1.1026 -DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 A105 A106 A107 A108 A109 A110 17 22 7 7 12 20 20 21 5 5 5 9 9 11 10 10 10 11 11 14 7 7 7 13 13 19 8 8 8 12 12 16 7 7 7 8 8 31 5 5 5 10 10 33 9 9 9 15 15 35 8 8 8 17 17 22 5 5 5 13 13 38 10 10 10 18 18 40 1 1 1 14 14 18 16 16 16 17 17 43 9 9 21 2 2 6 6 6 19 3 3 4 19 19 25 21 21 26 23 23 26 24 24 25 3 3 3 51 51 52 1 3 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 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 27 27 27 47 27 12 15 15 21 45 45 9 11 28 11 28 28 11 14 29 14 29 29 13 19 20 19 20 20 12 16 30 16 30 30 8 31 32 31 32 32 10 33 34 33 34 34 15 35 36 35 36 36 17 22 37 22 37 37 13 38 39 38 39 39 18 40 41 40 41 41 14 18 42 18 42 42 17 43 44 43 44 44 21 23 23 6 9 9 19 24 24 4 14 14 25 46 46 26 48 48 26 49 49 25 50 50 51 52 53 52 53 53 107.3986 116.0229 113.1471 105.3 115.831 112.0217 122.5573 125.4049 101.6598 111.1816 110.7928 118.3181 106.17 108.4536 110.3664 109.1513 107.9717 112.4485 109.0392 107.7301 101.8055 114.941 110.978 114.5478 112.0559 102.8533 109.9845 111.5318 107.51 111.3192 107.2958 109.0278 109.4768 109.3633 109.8677 110.6318 109.9365 107.5395 110.7589 108.7297 111.3057 109.774 108.9998 107.2 105.6483 110.1175 109.5995 112.2642 110.712 108.467 110.7919 112.23 108.3129 112.4791 107.6651 105.0109 104.2752 111.3248 110.5833 109.6889 113.0603 107.9331 111.7851 109.7834 109.4613 109.7956 108.475 107.4313 112.2982 106.5013 109.6772 110.1075 108.4899 109.7439 111.2457 110.3719 110.5116 108.1151 108.9434 107.5433 109.1707 131.1458 119.6833 125.5901 127.1811 107.228 108.7164 128.955 122.3276 121.4906 111.4449 127.0638 118.9784 119.6654 121.3519 117.4154 121.8267 120.7578 120.5403 119.8306 119.629 121.0545 119.2431 119.7023 104.9261 109.787 110.2315 111.1352 111.355 109.3352 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 D154 D155 D156 D157 D158 D159 D160 D161 D162 D163 D164 D165 D166 D167 D168 D169 D170 D171 D172 D173 D174 D175 D176 D177 D178 D179 D180 D181 D182 D183 47 47 47 27 27 22 22 22 12 12 12 15 15 15 7 7 7 15 15 15 7 7 7 12 12 12 21 21 45 45 20 20 45 45 5 5 5 11 11 11 28 28 28 5 5 5 9 9 9 28 28 28 11 11 11 14 14 14 29 29 29 10 10 10 14 14 14 29 29 29 10 10 10 11 11 11 29 29 29 7 7 7 19 19 19 20 20 20 7 7 13 13 20 20 7 7 13 13 19 19 8 8 8 16 16 16 30 30 30 8 8 8 12 12 12 30 30 30 9 9 9 35 35 35 36 36 36 8 8 8 22 22 22 37 37 37 8 8 17 17 37 37 10 10 10 40 40 40 41 41 41 1 1 1 14 14 14 42 42 42 9 9 23 23 9 9 21 21 6 6 19 19 19 19 46 46 21 21 48 48 23 23 49 1 1 1 3 3 3 3 3 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 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 9 9 9 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 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 19 19 19 19 19 19 19 19 21 21 21 21 23 23 23 23 24 24 24 24 25 25 25 17 17 17 22 22 27 27 27 7 7 7 7 7 7 12 12 12 12 12 12 15 15 15 15 15 15 20 20 20 20 21 21 21 21 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 14 14 14 14 14 14 14 14 14 13 13 13 13 13 13 13 13 13 19 19 19 19 19 19 20 20 20 20 20 20 12 12 12 12 12 12 12 12 12 16 16 16 16 16 16 16 16 16 15 15 15 15 15 15 15 15 15 17 17 17 17 17 17 17 17 17 22 22 22 22 22 22 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 21 21 21 21 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 26 26 26 14 18 42 4 14 51 52 53 9 11 28 9 11 28 10 33 34 10 33 34 13 38 39 13 38 39 2 9 2 9 19 24 19 24 13 19 20 13 19 20 13 19 20 8 31 32 8 31 32 8 31 32 12 16 30 12 16 30 12 16 30 7 31 32 7 31 32 7 31 32 17 22 37 17 22 37 17 22 37 15 35 36 15 35 36 15 35 36 21 23 21 23 21 23 2 6 2 6 2 6 5 33 34 5 33 34 5 33 34 18 40 41 18 40 41 18 40 41 5 38 39 5 38 39 5 38 39 1 18 42 1 18 42 1 18 42 3 4 3 4 3 4 17 43 44 17 43 44 17 43 44 16 43 44 16 43 44 16 43 44 6 24 6 24 25 46 25 46 26 48 26 48 26 49 26 49 25 50 25 50 24 50 24 -44.4305 -165.0286 76.2785 0.7298 -178.9808 -179.9689 60.5275 -59.9765 -174.8142 58.3574 -62.3241 -47.3526 -174.181 65.1375 -57.4568 -178.1572 63.9784 -179.1777 60.1219 -57.7425 36.0527 -82.1456 157.8754 161.8704 43.672 -76.307 -179.2917 1.019 -0.6829 179.6278 -0.6744 178.9656 -179.2358 0.4042 38.5188 -85.9032 157.925 160.5438 36.1217 -80.05 -77.4087 158.1693 41.9975 -56.5228 -177.885 64.2985 -173.5887 65.0491 -52.7674 65.5269 -55.8352 -173.6517 -55.5585 -179.5703 60.9581 -179.6213 56.3669 -63.1047 63.5348 -60.477 -179.9486 55.9093 176.5024 -64.8703 178.0506 -61.3563 57.271 -62.5333 58.0599 176.6871 -58.0461 175.2981 59.831 179.127 52.4712 -62.9959 58.951 -67.7048 176.8281 -17.158 -138.5998 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0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 344.2356999999997 AuxInfo=1/0/N:27,25,26,23,24,16,18,13,15,11,12,10,8,19,21,17,7,14,22,20,9,6,5,1,4,2,3/CRV:2.3,3.3,4.3,5.3,14.3,15.3,19.3,20.3,25.1,26.1/rA:53OO1OO1NNCCCCCCCCCCCCC3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s5;;s7;s8;s7s8;s5s10;s9;s8;s5s13;s10;s1s14;s16s17;s9;s2s6s9;s6s19;s3s4s14;s19;s21;s23;s24s25;s3;s7;s8;s10;s11;s11;s12;s12;s13;s13;s14;s15;s15;s16;s16;s17;s18;s18;s6;s23;s1;s24;s25;s26;s27;s27;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2866641 0.1358651 0.1203874 -13.98286 -10.02657 -10.00114 -9.95460 -9.94900 -9.94329 -9.92371 -9.92083 -9.90969 -9.90886 -9.90853 -9.90435 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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 1 -0.0572 0.9736 -0.9278 1.3461 -150.2502 -148.5247 -163.3294 -0.3308 3.8857 13.0390 3.7846 5.5101 -9.2947 -0.3308 3.8857 13.0390 -44.9688 1.4543 -55.2293 -28.5733 89.0308 -1.8378 13.0921 24.4449 45.5784 26.1523 -8080.4359 -3055.1721 -1910.1223 81.6456 -98.2785 -38.2340 111.4078 176.3455 22.5024 -1603.0396 -1569.9078 -760.9963 113.7289 63.7042 -13.3615 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 344.2356999999997 AuxInfo=1/0/N:27,25,26,23,24,16,18,13,15,11,12,10,8,19,21,17,7,14,22,20,9,6,5,1,4,2,3/CRV:2.3,3.3,4.3,5.3,14.3,15.3,19.3,20.3,25.1,26.1/rA:53OO1OO1NNCCCCCCCCCCCCC3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s5;;s7;s8;s7s8;s5s10;s9;s8;s5s13;s10;s1s14;s16s17;s9;s2s6s9;s6s19;s3s4s14;s19;s21;s23;s24s25;s3;s7;s8;s10;s11;s11;s12;s12;s13;s13;s14;s15;s15;s16;s16;s17;s18;s18;s6;s23;s1;s24;s25;s26;s27;s27;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2743220 0.1350123 0.1194019 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= 317 317 318 318 318 MxSgAt= 53 MxSgA2= 53. 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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= 23005 NPrTT= 117048 LenC2= 20030 LenP2D= 62034. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 322 RedAO= T EigKep= 6.00D-04 NBF= 322 NBsUse= 322 1.00D-06 EigRej= -1.00D+00 NBFU= 322 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= 316 316 316 316 316 MxSgAt= 53 MxSgA2= 53. 1 Closed 1 0 1 -1224.12809671142 -1224.07973914254 0.048357568881 -1224.49095234217 -0.411213199633 -1224.48691224955 0.004040092624 -1224.62398043618 -0.137068186633 -1224.65863319814 -0.034652761958 -1224.65933147395 -0.000698275809 -1224.65962834273 -0.000296868778 -1224.65966142264 -0.000033079914 -1224.65955282770 0.000108594936 -1224.65955219299 0.000000634718 -1224.65955355305 -0.000001360065 -1224.65955372708 -0.000000174026 -1224.65955379242 -0.000000065345 -1224.65955379906 -0.000000006638 -1224.65955379933 -0.000000000271 -1224.65955379941 -0.000000000075 -1224.65955379936 0.000000000050 -1224.65955380 18 1.220482260696e+03 -8.181779989452e+03 3.074609141314e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=1369365194. IVT= 334216 IEndB= 334216 NGot= 4160749568 MDV= 2808233347 LenX= 2808233347 LenY= 2808129222 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= 52003 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -2.24936029e-02 3.83053491e-01 -3.65008761e-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 8 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 1 1 1 0.017677806 -0.024325923 0.013599033 0.010234081 -0.006878975 0.050841203 0.004960992 -0.004476462 0.017426357 -0.009568816 0.042860210 -0.010250615 0.003627000 -0.007802320 -0.009406181 0.002514069 0.000928435 0.013757656 0.006385539 0.006759118 -0.012247962 -0.007372831 -0.009485646 0.000090719 -0.012731135 0.012384624 0.003894981 0.005026987 -0.002551927 0.003944336 0.002947905 -0.000263530 -0.000515275 0.002894440 0.007717835 -0.015634698 -0.009937512 -0.013266506 0.003350349 -0.004777009 -0.002958702 -0.001836653 -0.006437758 -0.003998225 -0.003477966 -0.001688824 0.000695074 0.001361854 0.003898523 -0.008789562 -0.011204224 0.000681157 -0.003741206 0.001369617 0.013214332 -0.012131991 0.002335185 -0.006768049 0.004520559 -0.037377355 -0.003179723 0.006181497 0.000790239 -0.004488472 -0.038230837 -0.018909665 0.003098720 -0.006161032 -0.005114918 -0.007809200 0.011364400 -0.001439809 -0.004719759 0.004173416 -0.012235567 -0.002076876 0.000758337 -0.012479812 0.001161822 0.020162274 0.018025402 0.000611094 0.000942157 0.014297240 0.005601601 -0.000365332 0.004387912 -0.004727953 0.001157007 -0.005614761 -0.000548365 0.007079103 0.004145928 -0.005044499 -0.000338689 -0.005214404 -0.000398115 -0.005867783 -0.003092298 0.005628047 -0.001448955 0.013736522 -0.003199989 0.003845996 -0.002774101 -0.002288901 0.002060712 0.005143161 -0.001851086 0.001641638 -0.004642165 0.005468224 -0.005014405 0.011207558 0.001501594 -0.006163427 -0.003831678 -0.000195430 -0.006779768 -0.003513221 0.002511834 0.000563195 0.006193067 0.000916751 0.007087221 -0.011620645 0.006937640 0.002231390 -0.000179921 -0.001635586 0.002101716 -0.007057932 -0.000865121 0.002135714 0.006413874 0.004335579 -0.006103243 -0.000417229 -0.000810263 0.010045856 0.011762120 -0.003709650 0.006498418 0.002806554 -0.000380284 -0.000650591 -0.005982548 -0.002816317 0.003853278 -0.003868936 0.001626022 -0.005078172 0.003707797 -0.004181740 0.005615242 -0.001352704 0.000747505 0.007508790 -0.003295423 0.050841203 0.009833894 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1224.68818187011 -1224.68827429334 -0.000092423234 -1224.68827034517 0.000003948175 -1224.68814626816 0.000124077010 -1224.68814625999 0.000000008168 -1224.68814666771 -0.000000407719 -1224.68814696627 -0.000000298558 -1224.68814707127 -0.000000105003 -1224.68814707353 -0.000000002254 -1224.68814707382 -0.000000000297 -1224.68814707378 0.000000000039 -1224.68814707381 -0.000000000031 -1224.68814707 12 1.218712310512e+03 -8.117874899870e+03 3.043684833478e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=1369365194. IVT= 334216 IEndB= 334216 NGot= 4160749568 MDV= 2808233347 LenX= 2808233347 LenY= 2808129222 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= 52003 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.822710 -18.771677 -18.744749 -18.741761 -14.043780 -13.989698 -10.036622 -10.004814 -9.960943 -9.953417 -9.952867 -9.932158 -9.929821 -9.923520 -9.920334 -9.917879 -9.913139 -9.912274 -9.910767 -9.909564 -9.906084 -9.904251 -9.902862 -9.901039 -9.892736 -9.892107 -9.887517 -1.017309 -0.957224 -0.941637 -0.915115 -0.882023 -0.858461 -0.773055 -0.767466 -0.739387 -0.707066 -0.706222 -0.679500 -0.672788 -0.663828 -0.656714 -0.635615 -0.590843 -0.587390 -0.561593 -0.560476 -0.538985 -0.532373 -0.517397 -0.513601 -0.501969 -0.498127 -0.480666 -0.456162 -0.452275 -0.446721 -0.439742 -0.431110 -0.426371 -0.415474 -0.412998 -0.406397 -0.405429 -0.398752 -0.390543 -0.388987 -0.384477 -0.381382 -0.373444 -0.370215 -0.358647 -0.354078 -0.350086 -0.346730 -0.341193 -0.334034 -0.329129 -0.327465 -0.326113 -0.321836 -0.314777 -0.308081 -0.305438 -0.298849 -0.298135 -0.285180 -0.279937 -0.273589 -0.271282 -0.270235 -0.264638 -0.256096 -0.232630 -0.225688 -0.212415 -0.208108 -0.194295 -0.169389 -0.058563 -0.053117 -0.040458 -0.010162 0.022753 0.058768 0.071266 0.072636 0.079487 0.086097 0.090471 0.092003 0.094612 0.100582 0.105197 0.109006 0.111903 0.122113 0.122805 0.127970 0.131591 0.134397 0.135196 0.141491 0.144012 0.149422 0.152263 0.152824 0.159437 0.161648 0.164149 0.164849 0.171725 0.174185 0.176663 0.179802 0.182530 0.188143 0.191026 0.192778 0.198644 0.204790 0.205097 0.211610 0.221038 0.223189 0.224121 0.230947 0.234483 0.237898 0.241719 0.247393 0.249510 0.254763 0.256294 0.259444 0.266044 0.269968 0.276513 0.278191 0.284272 0.295992 0.296859 0.306076 0.311951 0.315831 0.318657 0.325486 0.331972 0.340621 0.344573 0.347729 0.352899 0.354595 0.358885 0.363401 0.367945 0.375877 0.379442 0.389372 0.393337 0.395498 0.401039 0.407523 0.412646 0.415152 0.422073 0.430628 0.432255 0.440658 0.445544 0.449437 0.457320 0.461447 0.470146 0.476612 0.476954 0.483460 0.495582 0.500342 0.503951 0.510088 0.515081 0.521777 0.527495 0.534351 0.538847 0.543656 0.549633 0.560165 0.564243 0.571136 0.597109 0.606417 0.618992 0.629957 0.633046 0.652156 0.660666 0.680382 0.684672 0.690103 0.698521 0.713082 0.745287 0.752746 0.763872 0.773417 0.784279 0.803114 0.813136 0.814436 0.822948 0.830921 0.837775 0.844458 0.854198 0.861377 0.864634 0.876160 0.885515 0.890080 0.907874 0.912303 0.927364 0.938784 0.949553 0.963745 0.969257 0.980496 0.998658 1.003786 1.009276 1.013452 1.014850 1.029673 1.035524 1.045152 1.057766 1.072054 1.082482 1.087053 1.096276 1.107758 1.120599 1.133733 1.133971 1.142713 1.149085 1.163533 1.185888 1.192407 1.198078 1.207712 1.210693 1.221452 1.227112 1.233785 1.245183 1.271109 1.314971 1.330571 1.333988 1.413028 1.450260 1.475947 1.490232 1.492734 1.543796 1.576092 1.640419 1.653606 1.706694 1.743219 1.751813 1.761462 22.329551 22.423163 22.492401 22.498978 22.533853 22.541163 22.561080 22.580957 22.586953 22.608052 22.633409 22.646989 22.658059 22.677480 22.680976 22.703564 22.706394 22.722803 22.740228 22.762988 22.796854 31.510281 31.587796 41.498961 41.540920 41.556553 41.575821 29.116268 29.116560 29.117161 29.118033 22.043832 22.047371 15.955735 15.955873 15.958522 15.960326 15.954005 15.957391 15.955230 15.955067 15.957961 15.957217 15.954940 15.952042 15.956475 15.957591 15.954451 15.956085 15.956547 15.957355 15.956748 15.955073 15.957247 2.487172 2.433911 2.809744 2.502059 2.056764 1.652347 1.565495 1.444557 1.531608 1.450742 1.502474 1.599311 1.691563 1.567475 1.604915 1.601285 1.473159 1.539322 1.475288 1.627892 1.482111 1.589816 1.671281 1.515051 1.205625 1.382152 1.382594 1.528729 1.266111 1.342974 1.301352 1.380586 1.286889 1.221512 1.150256 1.529954 1.554346 1.291567 1.373834 1.293634 1.447809 1.455430 1.383407 1.336282 1.305427 1.387795 1.824725 1.426918 1.506195 1.527557 1.370306 1.272014 1.929549 1.393545 1.337067 1.430832 1.328216 1.341244 1.427314 1.317822 1.389713 1.522397 2.130767 1.539294 1.665848 2.075978 2.280398 1.206792 2.315929 2.194117 1.608419 1.668487 2.322438 1.825231 1.477742 1.819846 1.915708 1.381102 1.283392 1.426570 1.434774 1.295132 1.311377 1.275686 1.528883 1.352710 1.502158 1.356809 1.359309 1.296176 1.247899 1.322813 1.182026 1.358201 1.316253 1.443528 1.593716 1.313663 1.332894 1.317450 1.239306 1.363298 1.368913 1.342463 1.671710 1.644615 1.399370 1.445228 1.357873 1.589685 1.796383 1.889582 1.366395 1.644554 1.626589 1.347504 1.519689 1.487648 1.687434 1.508379 1.412702 1.578943 1.276809 1.373122 1.573608 1.865812 1.556833 1.731693 1.842139 1.782703 1.640360 1.714232 1.811573 1.777351 1.788094 1.777589 1.898600 1.676498 1.796919 1.528590 1.821448 1.621595 1.707403 1.798464 1.864695 2.106950 1.608815 1.840853 2.246657 1.959919 2.261630 1.777049 2.007307 1.839257 2.016930 2.091248 2.010776 1.974753 1.981641 1.982454 2.093996 2.143636 1.975025 2.106618 2.210428 1.817372 2.178313 2.283082 2.117484 2.219828 2.242475 2.676389 2.086500 2.673366 2.263236 1.995207 2.036544 2.051700 2.126947 2.187741 1.918584 2.055418 2.181887 2.172455 2.430891 1.975573 2.069756 2.100723 2.904886 2.301310 2.350648 2.047401 2.173262 2.407500 2.600927 2.527633 2.174989 2.456863 2.411192 2.501241 2.567364 2.512801 2.432325 2.625482 2.934887 2.592252 2.615312 2.739000 2.762016 2.619370 2.507884 2.680527 2.603598 2.754288 2.779201 2.692141 2.918870 2.997270 2.814952 2.964067 2.865145 2.886825 2.897705 2.900855 2.916761 3.013780 2.990503 2.949984 2.766189 2.803496 2.668009 2.886925 2.700739 2.783400 2.719178 2.933292 2.797081 2.741572 2.942747 2.799642 2.860634 2.844934 2.904602 2.796978 2.886784 2.844964 2.763219 2.797250 2.891758 2.732808 2.794737 2.866675 2.923943 2.873234 2.937754 3.255126 2.992936 3.260619 3.765332 3.042202 3.257018 3.354186 3.531597 4.211637 5.019066 4.908118 5.227034 5.147941 57.408522 57.409230 57.398608 57.391182 57.408906 57.408934 57.408570 57.412532 57.406735 57.414269 57.396642 57.410450 57.400248 57.375688 57.397645 57.390260 57.389178 57.387902 57.395196 57.399505 57.387046 80.072693 80.072708 105.848089 105.848241 105.839877 105.841562 1.218712310512D+03 PT9770.500S 2017-06-15T03:18:00.000+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 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 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 1.13226 0.85953 0.93913 0.91186 1.29743 1.11866 1.05708 0.48966 0.32297 0.29236 1.13244 0.85923 0.97111 0.83868 1.09741 1.22347 1.08776 0.37196 0.40067 0.21075 1.13232 0.85929 0.94774 0.87911 1.24249 1.15433 1.05886 0.45995 0.32771 0.19578 1.13248 0.85917 0.97494 0.84138 1.02053 1.15796 1.21954 0.35086 0.25872 0.38379 1.15939 0.83072 0.83172 0.78467 0.93967 0.90729 1.18281 0.05926 0.06635 0.32343 1.15911 0.83106 0.82674 0.72624 1.11489 1.03981 0.98763 0.37678 0.23481 0.11243 1.17432 0.81387 0.72843 0.60094 0.87108 0.82680 0.91432 -0.00432 0.02050 0.11923 1.17428 0.81400 0.71766 0.59454 0.86292 0.85719 0.91378 0.00854 0.04169 0.10977 1.17423 0.81366 0.71914 0.63851 0.88245 0.88861 0.86551 0.01358 0.00406 -0.07719 1.17428 0.81401 0.72207 0.54802 0.87867 0.85932 0.89725 -0.00339 0.03590 0.12067 1.17421 0.81399 0.71853 0.69588 0.87103 0.89624 0.92557 0.06593 0.18560 0.20661 1.17428 0.81406 0.73069 0.66476 0.81093 0.91272 0.93532 0.07499 0.17079 0.24530 1.17424 0.81406 0.72305 0.65342 0.90517 0.82589 0.95308 0.16611 0.06393 0.25351 1.17422 0.81387 0.72425 0.62335 0.88908 0.86461 0.91841 0.04672 0.01196 0.25195 1.17427 0.81412 0.73453 0.60323 0.84510 0.89767 0.91786 0.06204 0.13825 0.23693 1.17423 0.81418 0.72074 0.63982 0.86715 0.89306 0.92506 0.09195 0.15261 0.21072 1.17439 0.81402 0.73765 0.59898 0.87361 0.93234 0.76014 0.13033 0.17086 -0.02553 1.17424 0.81414 0.72488 0.62302 0.92234 0.85755 0.90406 0.17882 0.06414 0.19217 1.17425 0.81373 0.74873 0.40865 0.83273 0.87633 0.93304 0.09074 -0.08769 -0.08514 1.17450 0.81388 0.78977 0.25097 0.76714 0.82971 0.90556 0.17329 0.22068 0.10710 1.17428 0.81382 0.76476 0.28566 0.86673 0.93061 0.82901 0.11649 0.01343 -0.02867 1.17454 0.81371 0.80192 0.25465 0.74017 0.93818 0.79881 0.17686 0.07402 0.05692 1.17433 0.81396 0.75163 0.54432 0.81214 0.90426 0.92690 0.21656 0.21957 0.06874 1.17426 0.81408 0.74476 0.52256 0.84049 0.89916 0.92565 0.22092 0.18280 0.05811 1.17436 0.81413 0.75130 0.51974 0.81347 0.87574 0.93945 0.16624 0.03611 0.16621 1.17439 0.81412 0.75557 0.52637 0.81044 0.88542 0.92215 0.19724 0.10070 0.03105 1.17427 0.81432 0.75006 0.66027 0.98788 0.77452 0.90810 0.20599 0.08382 0.16811 0.51894 0.22788 0.51631 0.19897 0.52003 0.24403 0.51940 0.26426 0.51616 0.24323 0.52080 0.25829 0.51970 0.27805 0.51746 0.23771 0.51599 0.23429 0.51480 0.20175 0.52127 0.27779 0.52191 0.24874 0.51960 0.28261 0.51572 0.24459 0.52656 0.25352 0.51580 0.25856 0.51779 0.27639 0.49259 0.19681 0.51803 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0.16415 0.16485 0.17173 0.17419 0.17666 0.17980 0.18253 0.18814 0.19103 0.19278 0.19864 0.20479 0.20510 0.21161 0.22104 0.22319 0.22412 0.23095 0.23448 0.23790 0.24172 0.24739 0.24951 0.25476 0.25629 0.25944 0.26604 0.26997 0.27651 0.27819 0.28427 0.29599 0.29686 0.30608 0.31195 0.31583 0.31866 0.32549 0.33197 0.34062 0.34457 0.34773 0.35290 0.35459 0.35888 0.36340 0.36795 0.37588 0.37944 0.38937 0.39334 0.39550 0.40104 0.40752 0.41265 0.41515 0.42207 0.43063 0.43225 0.44066 0.44554 0.44944 0.45732 0.46145 0.47015 0.47661 0.47695 0.48346 0.49558 0.50034 0.50395 0.51009 0.51508 0.52178 0.52749 0.53435 0.53885 0.54366 0.54963 0.56016 0.56424 0.57114 0.59711 0.60642 0.61899 0.62996 0.63305 0.65216 0.66067 0.68038 0.68467 0.69010 0.69852 0.71308 0.74529 0.75275 0.76387 0.77342 0.78428 0.80311 0.81314 0.81444 0.82295 0.83092 0.83777 0.84446 0.85420 0.86138 0.86463 0.87616 0.88551 0.89008 0.90787 0.91230 0.92736 0.93878 0.94955 0.96374 0.96926 0.98050 0.99866 1.00379 1.00928 1.01345 1.01485 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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 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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 -18.82271 -18.77168 -18.74475 -18.74176 -14.04378 -13.98970 -10.03662 -10.00481 -9.96094 -9.95342 -9.95287 -9.93216 -9.92982 -9.92352 -9.92033 -9.91788 -9.91314 -9.91227 -9.91077 -9.90956 -9.90608 -9.90425 -9.90286 -9.90104 -9.89274 -9.89211 -9.88752 -1.01731 -0.95722 -0.94164 -0.91512 -0.88202 -0.85846 -0.77305 -0.76747 -0.73939 -0.70707 -0.70622 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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 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 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 1.13232 0.85949 0.94062 0.92447 1.28196 1.17711 0.98683 0.50964 0.40664 0.24490 1.13251 0.85917 0.97385 0.85516 1.08801 1.23874 1.05154 0.38454 0.42057 0.22122 1.13239 0.85931 0.94569 0.90217 1.22916 1.12067 1.06547 0.45896 0.35400 0.25688 1.13254 0.85912 0.97749 0.85713 1.03041 1.12890 1.21580 0.34754 0.26581 0.40107 1.15942 0.83073 0.83012 0.79880 0.93667 0.90311 1.16823 0.08077 0.09012 0.31888 1.15915 0.83106 0.82613 0.73794 1.11407 1.02999 0.97667 0.38933 0.22773 0.12398 1.17439 0.81391 0.72682 0.61676 0.85678 0.82024 0.90180 0.00977 0.02252 0.11300 1.17432 0.81401 0.71839 0.59472 0.85932 0.85088 0.90392 0.01768 0.04887 0.10583 1.17430 0.81368 0.71762 0.64491 0.87160 0.87710 0.85680 0.01852 0.01888 -0.06944 1.17431 0.81402 0.72255 0.55479 0.87581 0.85501 0.89024 -0.00007 0.03848 0.12746 1.17423 0.81401 0.71694 0.70871 0.86599 0.89170 0.92390 0.06228 0.16988 0.20539 1.17433 0.81410 0.72882 0.67538 0.80351 0.90360 0.92675 0.08151 0.16118 0.22919 1.17430 0.81410 0.72291 0.66424 0.89946 0.80989 0.94666 0.17292 0.06878 0.23887 1.17429 0.81390 0.72085 0.64769 0.88493 0.84598 0.91195 0.06798 0.00554 0.21816 1.17434 0.81417 0.73265 0.62453 0.83643 0.88206 0.90756 0.07402 0.12899 0.22084 1.17427 0.81420 0.72002 0.65236 0.85719 0.88583 0.92381 0.08763 0.14855 0.20224 1.17448 0.81403 0.73700 0.59987 0.85470 0.92002 0.75358 0.11347 0.13459 0.00072 1.17428 0.81416 0.72424 0.63250 0.91706 0.85479 0.89424 0.18105 0.06482 0.18315 1.17431 0.81379 0.74649 0.45144 0.82025 0.87002 0.92296 0.11495 -0.09577 -0.08637 1.17456 0.81391 0.78861 0.27516 0.75536 0.82998 0.88919 0.17654 0.22703 0.09106 1.17436 0.81389 0.76199 0.33513 0.85249 0.92110 0.81190 0.12672 0.00421 -0.03481 1.17470 0.81368 0.80402 0.30466 0.73066 0.91648 0.76720 0.15245 0.06474 0.06482 1.17438 0.81399 0.75094 0.56614 0.80139 0.90371 0.91172 0.21469 0.21634 0.06281 1.17432 0.81412 0.74467 0.54050 0.82903 0.89633 0.90839 0.22599 0.17763 0.04762 1.17439 0.81415 0.75133 0.53157 0.80412 0.87299 0.93163 0.17739 0.03630 0.15897 1.17443 0.81415 0.75550 0.53729 0.80187 0.88418 0.91218 0.20298 0.08496 0.03973 1.17437 0.81430 0.75181 0.67116 0.98305 0.74924 0.89364 0.20230 0.08564 0.16676 0.50998 0.25153 0.51236 0.22986 0.51480 0.25802 0.51401 0.27090 0.51105 0.24955 0.51621 0.26790 0.50982 0.30192 0.51440 0.24810 0.51209 0.23302 0.50957 0.23545 0.51270 0.29230 0.51732 0.26046 0.51446 0.29225 0.51049 0.25415 0.51824 0.28184 0.51186 0.26200 0.51314 0.28606 0.48888 0.19722 0.51247 0.21577 0.47300 0.16267 0.51412 0.25152 0.51574 0.25895 0.51576 0.25917 0.51253 0.25400 0.50964 0.24265 0.50948 0.24530 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 O 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 H H H -0.463982 -0.225308 -0.324713 -0.215800 -0.116861 -0.416056 -0.055989 -0.087927 0.076028 -0.052613 -0.533029 -0.498372 -0.512118 -0.291275 -0.395582 -0.466095 -0.102465 -0.440291 0.267956 -0.021396 0.233039 0.206587 -0.416100 -0.358616 -0.252851 -0.207250 -0.492270 0.238492 0.257781 0.227179 0.215088 0.239400 0.215893 0.188260 0.237505 0.254892 0.254989 0.195000 0.222218 0.193291 0.235361 0.199922 0.226142 0.200805 0.313906 0.271754 0.364323 0.234361 0.225305 0.225072 0.233470 0.247715 0.245224 0.00000 -2.83186955e-01 3.65115834e-01 -5.14557421e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.7198 0.9280 -1.3079 1.7578 -158.8737 -146.6971 -162.8317 0.1639 4.6350 12.0224 -2.7395 9.4370 -6.6975 0.1639 4.6350 12.0224 -97.2439 13.7141 -62.6570 -26.2613 85.4881 -10.7373 20.6249 24.4714 44.0396 27.6805 -8447.4521 -3098.0378 -2030.1796 24.3457 -127.6575 -17.5664 76.2030 191.6471 -32.3343 -1610.2560 -1566.7480 -778.3799 85.2853 57.3930 -2.5886 0 -1224.6881471 5.56E-9 6.04E-5 -2.0367508,7.0162095,-4.9794587,0.1218282,3.4460384,8.9383301 C01 [X(C21H26N2O4)] -0.283187 0.3651158 -0.5145574 @ 0.000019138 -0.000018106 0.000064659 -0.000013191 -0.000015173 -0.000022413 -0.000077618 -0.000196008 -0.000202483 -0.000009766 -0.000077291 -0.000006904 0.000051300 0.000024146 -0.000018064 -0.000041822 0.000020441 -0.000034713 -0.000038482 -0.000036777 0.000033263 0.000175676 0.000058896 -0.000065293 0.000026223 0.000086699 0.000063199 0.000007104 -0.000029958 -0.000011129 -0.000023833 -0.000019693 -0.000009368 -0.000004560 -0.000032057 0.000049416 -0.000000452 -0.000052375 -0.000034684 -0.000388538 0.000054575 0.000033167 -0.000031327 -0.000015832 0.000038165 0.000009804 0.000013746 0.000003787 0.000188248 -0.000120449 -0.000155559 -0.000042744 0.000130754 0.000035041 0.000020406 -0.000031928 -0.000032773 0.000033407 -0.000033854 -0.000004053 -0.000008940 0.000006409 0.000041094 0.000175580 0.000073264 0.000118193 0.000020591 -0.000010747 0.000014044 0.000011677 -0.000025836 0.000037491 -0.000000661 -0.000004316 -0.000006840 -0.000019055 0.000021079 -0.000032746 -0.000047087 0.000248113 0.000081577 -0.000009634 0.000008347 -0.000028398 -0.000020801 -0.000018007 0.000019997 0.000018617 -0.000009883 0.000009769 0.000004883 0.000002921 0.000008782 -0.000002581 0.000009349 -0.000001304 0.000006961 0.000004831 -0.000011165 -0.000007478 0.000017956 -0.000042533 -0.000005316 -0.000005640 0.000014654 -0.000005705 0.000002607 0.000000492 0.000031037 0.000009263 0.000009446 0.000008760 0.000002729 -0.000029483 0.000014712 0.000003235 -0.000003743 0.000001055 0.000000569 -0.000004923 0.000000011 -0.000010464 -0.000004708 -0.000037913 0.000019019 -0.000007706 0.000002267 0.000007139 0.000007073 0.000007674 -0.000014439 -0.000008812 0.000003705 -0.000007726 -0.000002044 -0.000004771 0.000008162 -0.000010094 -0.000016282 0.000039431 0.000107308 -0.000007305 -0.000001503 -0.000009282 -0.000000593 -0.000002045 -0.000005262 0.000001221 -0.000005282 -0.000000006 0.000001611 -0.000013201 -0.000001683 0.000018542 -0.000037721 0.000013404 0.000006250 -0.000027369 0.000004144 344.2356999999997 AuxInfo=1/0/N:27,25,26,23,24,16,18,13,15,11,12,10,8,19,21,17,7,14,22,20,9,6,5,1,4,2,3/CRV:2.3,3.3,4.3,5.3,14.3,15.3,19.3,20.3,25.1,26.1/rA:53OO1OO1NNCCCCCCCCCCCCC3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s5;;s7;s8;s7s8;s5s10;s9;s8;s5s13;s10;s1s14;s16s17;s9;s2s6s9;s6s19;s3s4s14;s19;s21;s23;s24s25;s3;s7;s8;s10;s11;s11;s12;s12;s13;s13;s14;s15;s15;s16;s16;s17;s18;s18;s6;s23;s1;s24;s25;s26;s27;s27;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2062 CBGUSER 000083824 EM64L-G09RevD.01 15-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 153 C1[X(C21H26N2O4)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 344.2356999999997 0 1 AuxInfo=1/0/N:27,25,26,23,24,16,18,13,15,11,12,10,8,19,21,17,7,14,22,20,9,6,5,1,4,2,3/CRV:2.3,3.3,4.3,5.3,14.3,15.3,19.3,20.3,25.1,26.1/rA:53OO1OO1NNCCCCCCCCCCCCC3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s5;;s7;s8;s7s8;s5s10;s9;s8;s5s13;s10;s1s14;s16s17;s9;s2s6s9;s6s19;s3s4s14;s19;s21;s23;s24s25;s3;s7;s8;s10;s11;s11;s12;s12;s13;s13;s14;s15;s15;s16;s16;s17;s18;s18;s6;s23;s1;s24;s25;s26;s27;s27;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-24586.inp" -scrdir="/scratch/" chk=000083824-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 000083824 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 16 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 1 1 1 15.9949146 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 1.0078250 1.0078250 1.0078250 0 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 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 (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| 0.000401 0.000102 0.074187 0.023773 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.423745e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2630.7896367623 322 752 322 99 99 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 53 53 53 1.00e+00 60 F C21H26N2O4 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 0 344.2356999999997 AuxInfo=1/0/N:27,25,26,23,24,16,18,13,15,11,12,10,8,19,21,17,7,14,22,20,9,6,5,1,4,2,3/CRV:2.3,3.3,4.3,5.3,14.3,15.3,19.3,20.3,25.1,26.1/rA:53OO1OO1NNCCCCCCCCCCCCC3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s5;;s7;s8;s7s8;s5s10;s9;s8;s5s13;s10;s1s14;s16s17;s9;s2s6s9;s6s19;s3s4s14;s19;s21;s23;s24s25;s3;s7;s8;s10;s11;s11;s12;s12;s13;s13;s14;s15;s15;s16;s16;s17;s18;s18;s6;s23;s1;s24;s25;s26;s27;s27;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2743220 0.1350123 0.1194019 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= 23005 NPrTT= 117048 LenC2= 20030 LenP2D= 62034. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 322 RedAO= T EigKep= 6.00D-04 NBF= 322 NBsUse= 322 1.00D-06 EigRej= -1.00D+00 NBFU= 322 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= 313 314 315 316 317 MxSgAt= 53 MxSgA2= 53. 1 Closed 1 0 1 -1224.18251408521 -1224.04549791791 0.137016167298 -1224.49898488452 -0.453486966614 -1224.36223946699 0.136745417530 -1224.63142560048 -0.269186133487 -1224.68726695045 -0.055841349968 -1224.68798079204 -0.000713841589 -1224.68834332211 -0.000362530076 -1224.68839975947 -0.000056437356 -1224.68840615554 -0.000006396072 -1224.68812481570 0.000281339844 -1224.68813329897 -0.000008483272 -1224.68813106125 0.000002237719 -1224.68813386225 -0.000002800999 -1224.68813392058 -0.000000058335 -1224.68813392399 -0.000000003406 -1224.68813392421 -0.000000000223 -1224.68813392426 -0.000000000048 -1224.68813392 18 1.218712274284e+03 -8.117874839704e+03 3.043684794733e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 334108 IEndB= 334108 NGot= 402653184 MDV= 402439723 LenX= 402439723 LenY= 402335598 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= 53. Will process 54 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=111 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= 402652328 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= 760000000 NMat= 162 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= 162 NMatS0= 162 NMatT0= 0 NMatD0= 162 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 162 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 159 vectors produced by pass 0 Test12= 2.21D-14 1.00D-09 XBig12= 4.19D+02 8.46D+00. AX will form 159 AO Fock derivatives at one time. 159 vectors produced by pass 1 Test12= 2.21D-14 1.00D-09 XBig12= 6.44D+01 1.94D+00. 159 vectors produced by pass 2 Test12= 2.21D-14 1.00D-09 XBig12= 2.44D-01 2.95D-02. 159 vectors produced by pass 3 Test12= 2.21D-14 1.00D-09 XBig12= 8.32D-05 4.97D-04. 99 vectors produced by pass 4 Test12= 2.21D-14 1.00D-09 XBig12= 1.01D-08 9.79D-06. 7 vectors produced by pass 5 Test12= 2.21D-14 1.00D-09 XBig12= 1.78D-12 1.47D-07. 3 vectors produced by pass 6 Test12= 2.21D-14 1.00D-09 XBig12= 2.04D-15 3.24D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 745 with 162 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 238.92 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 232.509 26.595 244.881 16.060 1.090 239.382 337.799 67.388 428.260 57.667 4.173 503.392 (Enter /mnt/data/applications/G09/g09/l716.exe) PT15048.100S 2017-06-15T04:21:38.000+02:00 -18.82271 -18.77168 -18.74474 -18.74177 -14.04377 -13.98971 -10.03663 -10.00480 -9.96094 -9.95342 -9.95286 -9.93216 -9.92981 -9.92353 -9.92033 -9.91788 -9.91314 -9.91227 -9.91077 -9.90957 -9.90609 -9.90426 -9.90285 -9.90104 -9.89274 -9.89211 -9.88751 -1.01731 -0.95722 -0.94164 -0.91512 -0.88202 -0.85846 -0.77306 -0.76747 -0.73939 -0.70707 -0.70622 -0.67950 -0.67278 -0.66383 -0.65671 -0.63561 -0.59084 -0.58739 -0.56160 -0.56047 -0.53899 -0.53237 -0.51740 -0.51360 -0.50197 -0.49813 -0.48067 -0.45616 -0.45228 -0.44672 -0.43974 -0.43111 -0.42637 -0.41547 -0.41300 -0.40640 -0.40543 -0.39875 -0.39054 -0.38898 -0.38448 -0.38138 -0.37345 -0.37021 -0.35865 -0.35408 -0.35008 -0.34673 -0.34119 -0.33404 -0.32913 -0.32747 -0.32611 -0.32184 -0.31478 -0.30808 -0.30544 -0.29885 -0.29814 -0.28518 -0.27994 -0.27359 -0.27128 -0.27023 -0.26464 -0.25610 -0.23263 -0.22568 -0.21241 -0.20811 -0.19429 -0.16940 -0.05856 -0.05311 -0.04045 -0.01015 0.02275 0.05878 0.07127 0.07263 0.07948 0.08609 0.09047 0.09200 0.09461 0.10059 0.10520 0.10901 0.11191 0.12212 0.12282 0.12798 0.13159 0.13440 0.13521 0.14149 0.14401 0.14942 0.15226 0.15283 0.15944 0.16165 0.16415 0.16485 0.17173 0.17418 0.17667 0.17981 0.18254 0.18815 0.19103 0.19278 0.19865 0.20480 0.20510 0.21165 0.22104 0.22320 0.22412 0.23095 0.23449 0.23790 0.24172 0.24739 0.24951 0.25476 0.25629 0.25944 0.26604 0.26997 0.27652 0.27819 0.28427 0.29599 0.29686 0.30607 0.31196 0.31585 0.31865 0.32550 0.33198 0.34063 0.34457 0.34775 0.35291 0.35458 0.35889 0.36340 0.36792 0.37585 0.37945 0.38940 0.39333 0.39550 0.40101 0.40752 0.41265 0.41513 0.42205 0.43063 0.43225 0.44065 0.44555 0.44943 0.45731 0.46144 0.47013 0.47661 0.47694 0.48347 0.49561 0.50035 0.50396 0.51009 0.51509 0.52177 0.52749 0.53432 0.53884 0.54366 0.54963 0.56018 0.56425 0.57114 0.59709 0.60640 0.61899 0.62997 0.63305 0.65216 0.66064 0.68040 0.68468 0.69010 0.69853 0.71312 0.74529 0.75274 0.76386 0.77343 0.78428 0.80312 0.81311 0.81447 0.82295 0.83093 0.83778 0.84446 0.85420 0.86139 0.86463 0.87618 0.88551 0.89010 0.90788 0.91230 0.92738 0.93879 0.94955 0.96371 0.96928 0.98050 0.99866 1.00378 1.00928 1.01344 1.01485 1.02968 1.03552 1.04517 1.05775 1.07205 1.08249 1.08706 1.09627 1.10777 1.12060 1.13375 1.13398 1.14271 1.14908 1.16354 1.18590 1.19241 1.19808 1.20771 1.21071 1.22148 1.22712 1.23382 1.24521 1.27111 1.31499 1.33057 1.33400 1.41302 1.45025 1.47595 1.49025 1.49273 1.54382 1.57608 1.64042 1.65362 1.70668 1.74321 1.75181 1.76146 22.32955 22.42316 22.49241 22.49898 22.53385 22.54116 22.56107 22.58095 22.58695 22.60805 22.63341 22.64699 22.65806 22.67747 22.68097 22.70356 22.70639 22.72280 22.74023 22.76299 22.79685 31.51029 31.58779 41.49896 41.54091 41.55655 41.57583 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 O 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 H H H -0.463948 -0.225366 -0.324672 -0.215752 -0.117020 -0.416281 -0.055697 -0.088112 0.075824 -0.052590 -0.532805 -0.498095 -0.511991 -0.291222 -0.395575 -0.465909 -0.102714 -0.440209 0.268009 -0.021260 0.233455 0.206489 -0.416352 -0.358666 -0.252833 -0.207271 -0.492256 0.238354 0.257757 0.227163 0.215042 0.239345 0.215805 0.188201 0.237477 0.254848 0.255004 0.194959 0.222214 0.193249 0.235298 0.199988 0.226119 0.200800 0.313908 0.271827 0.364343 0.234339 0.225302 0.225076 0.233460 0.247715 0.245221 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 C C C C C C C C C C C C C C C C C C C C C -0.099604 -0.225366 -0.324672 -0.215752 -0.117020 -0.102373 0.182656 0.169645 0.075824 0.174573 -0.078418 -0.094088 -0.019666 -0.036217 0.021598 -0.037361 0.097273 -0.013290 0.268009 -0.021260 0.233455 0.206489 -0.144525 -0.124326 -0.027531 0.017805 0.234141 0.00000 2.77022184e-01 3.03490218e-01 5.55990255e-01 2.32508588e+02 2.65949828e+01 2.44880820e+02 1.60603610e+01 1.08970895e+00 2.39381853e+02 -8.2959 -4.6901 0.0004 0.0006 0.0009 4.9515 19.4316 33.7107 38.0245 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 19.2046 33.7001 37.9978 46.2472 60.8320 67.9966 87.1771 92.2694 112.7495 125.8171 155.2823 159.9451 177.9903 192.8200 214.8379 227.4736 243.2896 262.1471 274.9706 281.3946 299.0630 313.5452 324.0698 346.9607 361.9333 378.6770 396.7403 403.9608 455.5273 475.8135 480.5458 509.0833 514.1724 532.6789 558.8697 572.6717 597.0755 603.6881 611.5640 653.1770 664.2390 681.8406 695.6455 712.4401 716.0541 724.7417 756.2164 762.0394 765.3564 789.9534 811.2406 834.3371 855.6951 863.8761 868.2946 870.3303 901.4444 920.8378 938.1979 949.9910 960.8368 973.7451 976.6403 981.1833 996.3575 1008.9493 1016.8411 1030.8871 1036.8080 1061.6855 1074.1917 1083.1412 1083.8038 1088.4298 1108.0822 1112.1572 1113.9475 1123.2719 1145.1067 1152.0974 1156.8322 1162.7098 1165.2921 1168.2636 1179.9661 1189.4219 1208.4893 1209.7816 1223.8820 1232.7974 1235.6277 1241.8853 1258.0469 1268.5676 1270.7530 1279.8367 1285.9469 1290.7377 1296.2091 1309.3986 1317.6480 1318.6700 1329.6485 1335.7520 1336.5345 1346.2995 1350.0602 1354.4510 1365.2252 1379.9789 1397.3305 1415.9169 1423.6970 1449.0375 1451.6702 1453.1773 1458.7866 1460.0345 1465.4950 1465.9541 1469.4345 1473.6004 1492.6286 1605.9732 1629.1096 1649.4316 1660.8857 2817.5941 2828.9843 2875.9213 2935.5167 2948.4134 2976.9347 2981.9830 2984.9617 2990.3837 3009.4457 3011.8512 3013.7232 3023.8685 3031.6779 3043.3365 3050.8031 3058.9750 3093.0592 3114.6942 3128.6221 3139.9028 3151.7259 3151.9416 3166.0442 3449.1771 3578.6807 5.0972 5.3938 4.8414 4.3650 2.8957 3.4346 3.9748 1.3120 5.9780 3.3725 3.0612 4.4905 3.5151 3.7415 3.5502 3.0470 3.9345 4.3861 3.9276 3.1025 4.3439 4.3522 3.5369 3.1104 3.5492 4.5694 3.0428 4.3956 3.1667 4.5490 3.7445 3.2265 1.4198 3.3994 1.9953 3.1194 1.8377 2.9310 4.1316 3.0523 6.6020 5.5457 3.8234 4.5395 4.7395 4.2440 1.5953 2.2993 3.7207 2.4234 1.8055 2.9903 2.3374 1.5625 4.1212 2.6594 2.0958 2.3821 1.6337 2.0454 1.7919 6.3257 1.5342 2.2376 2.5572 3.4514 2.2083 2.6949 3.2303 2.4003 2.9334 2.4287 2.9260 2.2400 1.9556 1.7226 1.4899 2.2048 1.5634 2.0472 1.6680 2.2163 2.2559 1.1235 1.9257 1.6222 1.5002 1.7780 1.6078 1.6840 1.3055 1.8533 1.2779 1.2955 1.6357 1.4647 1.3188 1.3519 1.5972 1.2802 1.3292 1.4374 1.4127 1.9725 1.3672 1.4276 1.5028 1.4388 1.5086 1.5167 1.5601 3.4106 1.1863 1.0979 1.0506 1.0847 1.0945 2.7173 1.0536 1.1290 1.0959 3.0147 1.0933 6.8568 7.1715 9.7578 9.6243 1.0793 1.0711 1.0711 1.0840 1.0814 1.0821 1.0615 1.0605 1.0655 1.0296 1.0877 1.0839 1.0667 1.0838 1.0995 1.1006 1.1008 1.1053 1.1050 1.0853 1.0900 1.0949 1.1054 1.1002 1.0652 1.0795 0.0011 0.0036 0.0041 0.0055 0.0063 0.0094 0.0178 0.0066 0.0448 0.0315 0.0435 0.0677 0.0656 0.0820 0.0965 0.0929 0.1372 0.1776 0.1750 0.1447 0.2289 0.2521 0.2189 0.2206 0.2739 0.3861 0.2822 0.4226 0.3872 0.6068 0.5095 0.4927 0.2212 0.5683 0.3672 0.6027 0.3860 0.6293 0.9104 0.7672 1.7162 1.5190 1.0901 1.3576 1.4318 1.3134 0.5375 0.7867 1.2841 0.8910 0.7001 1.2264 1.0084 0.6870 1.8307 1.1869 1.0034 1.1901 0.8472 1.0876 0.9747 3.5339 0.8622 1.2692 1.4957 2.0701 1.3453 1.6874 2.0459 1.5941 1.9943 1.6788 2.0250 1.5635 1.4147 1.2554 1.0893 1.6390 1.2079 1.6010 1.3152 1.7653 1.8048 0.9034 1.5797 1.3522 1.2909 1.5332 1.4190 1.5079 1.1744 1.6840 1.1917 1.2283 1.5562 1.4135 1.2849 1.3270 1.5811 1.2932 1.3597 1.4726 1.4716 2.0736 1.4390 1.5246 1.6138 1.5552 1.6567 1.7017 1.7948 4.0286 1.4167 1.3582 1.3045 1.3496 1.3723 3.4128 1.3332 1.4295 1.3941 3.8571 1.4351 10.4195 11.2140 15.6413 15.6423 5.0485 5.0504 5.2194 5.5037 5.5387 5.6500 5.5612 5.5674 5.6139 5.4940 5.8135 5.8002 5.7467 5.8688 5.9997 6.0356 6.0691 6.2303 6.3159 6.2590 6.3314 6.4082 6.4701 6.4979 7.4665 8.1453 0.6200 2.4396 0.7514 1.1903 0.4593 1.8533 3.2792 0.1706 1.1047 0.1660 0.8661 1.1972 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