Gaussian 09 GINC-KIMIK2108 CBGUSER 000155176 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 340.2469999999998 0 1 AuxInfo=1/0/N:20,27,12,26,25,24,13,23,22,17,10,14,16,8,19,15,18,9,7,21,6,11,4,5,3,1,2/CRV:5.3,6.3,8.3,9.3,15.3,16.3,17.3,18.3,20.3,25.1/rA:55OOO1NNCCCC3CCCCCC3CCC3C3CC3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s4s6;s6;s5s7;s6;s1s5s8;s6;s10;s4s13;s9;s4;s15s16;s5;s15s18;s12;s2s3s11;s18;s19;s22;s23s24;s2;s26;s7;s8;s8;s10;s10;s12;s12;s13;s13;s14;s14;s16;s16;s17;s17;s20;s20;s20;s1;s22;s23;s24;s25;s26;s26;s27;s27;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-4252.inp" -scrdir="/scratch/" chk=000155176.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 000155176 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 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 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 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 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 R57 R58 R59 1 1 2 2 3 4 4 4 5 5 5 6 6 6 6 7 7 8 8 8 9 10 10 10 11 12 12 12 13 13 13 14 14 15 15 16 16 16 17 17 18 18 19 20 20 20 22 22 23 23 24 24 25 26 26 26 27 27 27 11 46 21 26 21 7 14 16 9 11 18 7 8 10 12 9 28 11 29 30 15 13 31 32 21 20 33 34 14 35 36 37 38 17 19 17 39 40 41 42 19 22 23 43 44 45 24 47 25 48 25 49 50 27 51 52 53 54 55 1.4211 0.9705 1.3634 1.4312 1.2237 1.4873 1.4708 1.4871 1.3634 1.4609 1.3858 1.5501 1.5592 1.5458 1.5493 1.4926 1.1007 1.5492 1.0997 1.096 1.3734 1.5282 1.0969 1.0928 1.5031 1.5084 1.0976 1.0953 1.5283 1.0957 1.0967 1.0968 1.0967 1.4908 1.4196 1.5537 1.0971 1.0987 1.0968 1.0956 1.4061 1.4049 1.4102 1.0913 1.0921 1.0976 1.3978 1.0846 1.3977 1.0865 1.3909 1.087 1.0866 1.5137 1.0958 1.0957 1.0935 1.0951 1.0951 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A111 A112 A113 11 21 7 7 14 9 9 11 7 7 7 8 8 10 4 4 4 6 6 9 6 6 6 11 11 29 5 5 7 6 6 6 13 13 31 1 1 1 5 5 8 6 6 6 20 20 33 10 10 10 14 14 35 4 4 4 13 13 37 9 9 17 4 4 4 17 17 39 15 15 15 16 16 41 5 5 19 15 15 18 12 12 12 43 43 44 2 2 3 18 18 24 19 19 25 22 22 25 23 23 24 2 2 2 27 27 51 26 26 26 53 53 54 1 2 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 20 20 20 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 26 26 26 27 27 27 27 27 27 46 26 14 16 16 11 18 18 8 10 12 10 12 12 6 9 28 9 28 28 11 29 30 29 30 30 7 15 15 13 31 32 31 32 32 5 8 21 8 21 21 20 33 34 33 34 34 14 35 36 35 36 36 13 37 38 37 38 38 17 19 19 17 39 40 39 40 40 16 41 42 41 42 42 19 22 22 18 23 23 43 44 45 44 45 45 3 11 11 24 47 47 25 48 48 25 49 49 24 50 50 27 51 52 51 52 52 53 54 55 54 55 55 109.7831 115.452 113.2992 110.4197 111.4192 122.9215 109.02 127.806 108.8346 110.4399 109.4907 111.6881 107.249 109.0675 114.3549 110.2567 106.7072 111.6757 107.299 106.0334 115.6627 108.018 110.465 108.9593 106.646 106.7391 125.1761 109.5079 125.2844 111.7569 109.5641 113.5202 106.5777 110.6355 104.2868 107.1241 110.3744 107.0767 113.3888 110.9847 107.728 110.6021 110.0814 111.8406 108.915 109.4311 105.827 111.4347 110.5753 109.1676 110.1566 109.106 106.25 112.539 109.1391 111.8009 108.1042 108.3808 106.6442 121.1702 107.0845 131.6259 115.684 110.0836 107.5103 109.4647 108.3755 105.1695 111.3935 108.6497 110.3444 109.2725 109.5286 107.5627 107.1992 131.3721 121.4194 107.1639 133.7651 119.0474 114.3635 113.6753 108.1191 109.4915 105.293 105.1258 126.4102 109.5357 124.0541 118.3444 121.9858 119.6671 119.5347 120.6273 119.8378 121.0179 119.3933 119.5888 120.6322 119.5874 119.7796 109.0119 109.4223 109.4584 109.7435 109.7735 109.4165 110.9804 110.5923 110.5621 108.877 108.8682 106.8466 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 46 46 46 26 26 21 21 21 14 14 14 16 16 16 7 7 7 16 16 16 7 7 7 14 14 14 11 11 18 18 9 9 9 18 18 18 9 9 11 11 8 8 8 10 10 10 12 12 12 7 7 7 10 10 10 12 12 12 7 7 7 8 8 8 12 12 12 7 7 7 8 8 8 10 10 10 4 4 6 6 28 28 6 6 6 29 29 29 30 30 30 5 5 7 7 6 6 6 31 31 31 32 32 32 1 1 5 5 8 8 6 6 6 33 33 33 34 34 34 10 10 10 35 35 35 36 36 36 9 9 9 19 19 19 9 9 17 17 4 4 4 39 39 39 40 40 40 5 5 22 22 5 5 19 19 15 15 18 18 18 18 47 47 19 19 48 48 22 22 49 49 2 2 2 51 51 51 52 52 52 1 1 1 2 2 2 2 2 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 15 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 18 18 18 18 18 18 18 18 19 19 19 19 22 22 22 22 23 23 23 23 24 24 24 24 26 26 26 26 26 26 26 26 26 11 11 11 21 21 26 26 26 7 7 7 7 7 7 14 14 14 14 14 14 16 16 16 16 16 16 9 9 9 9 11 11 11 11 11 11 18 18 18 18 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 15 15 15 15 13 13 13 13 13 13 13 13 13 21 21 21 21 21 21 20 20 20 20 20 20 20 20 20 14 14 14 14 14 14 14 14 14 17 17 17 17 17 17 19 19 19 19 17 17 17 17 17 17 17 17 17 19 19 19 19 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 25 25 25 25 27 27 27 27 27 27 27 27 27 5 8 21 3 11 27 51 52 6 9 28 6 9 28 13 37 38 13 37 38 17 39 40 17 39 40 7 15 7 15 1 8 21 1 8 21 19 22 19 22 4 9 28 4 9 28 4 9 28 11 29 30 11 29 30 11 29 30 13 31 32 13 31 32 13 31 32 20 33 34 20 33 34 20 33 34 5 15 5 15 5 15 1 5 21 1 5 21 1 5 21 17 19 17 19 14 35 36 14 35 36 14 35 36 2 3 2 3 2 3 43 44 45 43 44 45 43 44 45 4 37 38 4 37 38 4 37 38 16 41 42 16 41 42 18 23 18 23 15 41 42 15 41 42 15 41 42 15 23 15 23 24 47 24 47 25 48 25 48 25 49 25 49 24 50 24 50 23 50 23 50 53 54 55 53 54 55 53 54 55 -62.6872 173.4277 56.4342 -0.0038 179.9758 -179.9983 -59.9751 59.9202 51.1666 -75.6476 169.6342 176.9414 50.1272 -64.591 -53.2841 -173.2945 68.9722 -178.5234 61.4662 -56.267 -58.644 176.6382 62.5898 68.1835 -56.5343 -170.5827 -4.4844 173.5542 -179.1201 -1.0816 -113.3657 8.6515 130.0653 60.2115 -177.7714 -56.3575 0.1212 178.9948 -174.1785 4.695 -172.1982 -46.1203 69.6702 -49.254 76.8239 -167.3855 70.8607 -163.0613 -47.2708 53.3704 -68.9952 174.6035 -68.8211 168.8133 52.412 171.7324 49.3668 -67.0345 50.6034 -67.2915 176.5857 171.8685 53.9736 -62.1492 -69.7652 172.3399 56.217 -179.6061 59.9857 -57.3604 62.458 -57.9502 -175.2963 -58.6558 -179.064 63.5899 152.8545 -24.8804 24.5598 -153.1751 -92.0016 90.2635 85.9175 -34.2705 -157.4932 -152.2183 87.5937 -35.629 -37.3479 -157.5359 79.2414 -174.8779 1.5866 3.1581 179.6225 -54.0602 68.8134 -174.6403 65.6088 -171.5176 -54.9713 178.3913 -58.7351 57.8112 -151.2561 28.7241 -34.6579 145.3223 90.0211 -89.9987 -60.1332 66.6296 -177.0586 60.9691 -172.2681 -55.9563 176.2208 -57.0164 59.2955 55.0268 175.6337 -69.1408 -68.0862 52.5208 167.7463 175.643 -63.75 51.4755 -7.4074 113.0138 -129.2888 177.1156 -62.4633 55.2342 -1.4826 -179.6321 174.4695 -3.6799 35.4505 -84.6035 157.8033 160.4876 40.4335 -77.1596 -85.317 154.629 37.0358 0.8406 179.312 -178.1689 0.3025 -179.3957 1.2006 -0.6566 179.9397 178.2607 -1.5638 0.2833 -179.5412 0.4323 -179.6411 179.8502 -0.2232 -0.5068 179.8378 179.3191 -0.3363 0.1442 179.799 -179.7822 -0.1274 179.9361 -59.1172 59.0209 60.1115 -178.9418 -60.8037 -60.177 60.7697 178.9078 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 330 330 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 55 55 55 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= 120946 LenC2= 21316 LenP2D= 66369. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 326 RedAO= T EigKep= 4.39D-04 NBF= 326 NBsUse= 326 1.00D-06 EigRej= -1.00D+00 NBFU= 326 Using GEDIIS/GDIIS optimizer. local minimum Step number 20 out of a maximum of 330 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00121 0.00168 0.00235 0.00470 0.00575 0.00593 0.00611 0.00635 0.00727 0.00770 0.01163 0.01216 0.01473 0.01563 0.01914 0.01952 0.02024 0.02049 0.02071 0.02132 0.02151 0.02155 0.02178 0.02199 0.02309 0.02595 0.03087 0.03255 0.03294 0.03533 0.03889 0.04230 0.04348 0.04462 0.04644 0.04685 0.04709 0.04899 0.04921 0.05305 0.05339 0.05468 0.05496 0.05540 0.05674 0.05739 0.05763 0.05844 0.05890 0.05932 0.06066 0.06789 0.06800 0.07421 0.07778 0.07938 0.08215 0.08483 0.08872 0.08987 0.09026 0.09095 0.09231 0.09335 0.09626 0.09761 0.10109 0.11218 0.11892 0.12353 0.12687 0.12917 0.13544 0.14271 0.14555 0.15885 0.15954 0.15990 0.16000 0.16002 0.16003 0.16013 0.16029 0.16064 0.16100 0.16374 0.17279 0.18087 0.18476 0.21246 0.21491 0.22007 0.22391 0.22671 0.23526 0.24305 0.24497 0.24849 0.24991 0.25214 0.25854 0.26291 0.26613 0.27140 0.27218 0.28067 0.28737 0.29719 0.30099 0.30801 0.31008 0.31644 0.32010 0.32359 0.33234 0.33622 0.33635 0.33793 0.33861 0.33913 0.33985 0.34031 0.34040 0.34050 0.34059 0.34107 0.34134 0.34156 0.34178 0.34190 0.34208 0.34219 0.34237 0.34283 0.34370 0.34443 0.34558 0.34648 0.34768 0.34882 0.35182 0.35210 0.35239 0.35836 0.37434 0.39070 0.39776 0.41217 0.41366 0.43509 0.45024 0.45519 0.46147 0.46683 0.47562 0.49016 0.51454 0.53705 0.92559 RFO step: Lambda=-3.94116291D-08. 1 2 0.00076989 0.00000055 0.00000035 0.00000003 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 R57 R58 R59 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 A105 A106 A107 A108 A109 A110 A111 A112 A113 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 2.76011 1.88751 2.58522 2.84433 2.37833 2.83153 2.81569 2.82002 2.65955 2.77355 2.67068 2.94880 2.94931 2.93767 2.95448 2.84848 2.10281 2.94007 2.09164 2.08642 2.62232 2.91979 2.08885 2.08873 2.95552 2.91653 2.09864 2.08985 2.91195 2.09089 2.09158 2.09172 2.11138 2.85617 2.74347 2.97171 2.08995 2.09212 2.09697 2.09478 2.72978 2.66716 2.68048 2.09017 2.08782 2.08927 2.66821 2.06730 2.66364 2.07111 2.69126 2.07086 2.07097 2.87809 2.08697 2.08751 2.08844 2.08474 2.08403 1.87808 2.03569 1.97953 1.90775 1.96619 2.15367 1.88720 2.23438 1.85416 1.90712 1.88169 1.96600 1.89088 1.95926 1.99093 1.90143 1.84799 1.94341 1.86678 1.90944 2.03425 1.88372 1.92179 1.88650 1.84578 1.88710 2.16907 1.92827 2.18452 1.94384 1.91164 1.91702 1.90444 1.93788 1.84637 1.93698 1.90892 1.86090 1.92634 1.90317 1.92658 2.02978 1.88164 1.88265 1.90012 1.91302 1.84805 1.92224 1.93795 1.91665 1.91255 1.90135 1.87215 1.93590 1.87206 1.95774 1.93051 1.88980 1.87730 2.11857 1.86419 2.29639 2.00924 1.89090 1.86751 1.91436 1.90030 1.87685 1.92120 1.91700 1.95179 1.92692 1.89449 1.85134 1.87192 2.28390 2.12730 1.87316 2.33042 2.07959 1.95975 1.95107 1.92304 1.87902 1.87407 1.87300 2.17370 1.97277 2.13667 2.05381 2.13352 2.09581 2.07857 2.10142 2.10319 2.11715 2.08109 2.08492 2.10987 2.09161 2.08169 1.86075 1.87767 1.88140 1.97012 1.97349 1.89579 1.91151 1.93972 1.93444 1.89040 1.89151 1.89507 -1.87774 2.27600 0.19277 -0.04814 3.08463 -3.10459 -0.98676 1.05473 0.91241 -1.27086 2.96035 3.12233 0.93905 -1.11292 -0.95962 -3.06955 1.15604 -3.13838 1.03488 -1.02271 -1.10369 3.02945 1.01052 1.11379 -1.03624 -3.05517 -0.06619 3.02271 -3.08235 0.00654 -1.92457 0.19469 2.31380 1.06553 -3.09840 -0.97929 -0.00828 3.12067 -3.01690 0.11205 -3.00322 -0.84240 1.24288 -0.87784 1.28298 -2.91492 1.25603 -2.86634 -0.78105 1.06112 -1.06417 -3.12045 -1.02626 3.13163 1.07536 3.07884 0.95355 -1.10272 0.93040 -1.17786 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-0.00004 -0.00002 0.00002 0.00000 0.00002 -0.00002 0.00016 0.00001 -0.00001 -0.00001 -0.00001 0.00000 -0.00002 -0.00001 -0.00002 -0.00002 -0.00005 0.00007 -0.00002 0.00001 -0.00001 -0.00001 -0.00002 0.00002 0.00001 0.00000 -0.00001 0.00002 -0.00001 -0.00002 -0.00001 0.00000 -0.00001 -0.00001 0.00000 -0.00004 -0.00003 -0.00001 -0.00001 0.00001 0.00000 0.00017 0.00003 -0.00004 -0.00001 0.00002 0.00008 0.00000 -0.00002 -0.00003 0.00010 0.00001 0.00003 -0.00004 -0.00007 -0.00006 0.00001 -0.00007 0.00002 -0.00001 0.00013 -0.00012 0.00001 0.00005 -0.00002 0.00003 0.00005 -0.00002 -0.00003 0.00002 -0.00003 0.00003 0.00001 -0.00004 0.00006 -0.00003 0.00006 0.00005 -0.00009 -0.00005 0.00000 0.00004 -0.00006 0.00002 0.00004 -0.00004 -0.00003 0.00008 -0.00006 0.00001 0.00002 -0.00009 0.00010 0.00002 -0.00006 0.00002 0.00002 0.00000 0.00005 -0.00003 -0.00001 0.00003 -0.00006 0.00006 0.00002 0.00004 -0.00008 -0.00002 -0.00003 0.00004 -0.00007 0.00005 0.00004 -0.00011 0.00005 -0.00001 -0.00001 0.00002 0.00001 0.00000 -0.00001 0.00005 0.00003 -0.00003 0.00002 -0.00003 -0.00004 0.00003 0.00008 -0.00011 -0.00002 0.00002 -0.00001 0.00000 0.00004 -0.00005 0.00000 0.00001 -0.00001 0.00001 -0.00004 0.00003 0.00000 0.00001 -0.00014 0.00011 -0.00007 0.00007 0.00002 -0.00001 0.00007 -0.00003 0.00000 -0.00005 0.00112 0.00112 0.00110 -0.00041 -0.00036 0.00228 0.00242 0.00244 0.00000 0.00002 -0.00010 -0.00002 0.00000 -0.00012 -0.00022 -0.00019 -0.00018 -0.00018 -0.00016 -0.00015 0.00014 0.00018 0.00018 0.00008 0.00013 0.00013 0.00117 0.00037 0.00065 -0.00015 -0.00077 -0.00071 -0.00070 -0.00014 -0.00008 -0.00006 0.00020 0.00020 -0.00037 -0.00036 0.00003 0.00000 0.00017 0.00011 0.00008 0.00024 0.00009 0.00006 0.00022 0.00031 0.00040 0.00031 0.00019 0.00029 0.00019 0.00029 0.00038 0.00029 -0.00004 0.00001 0.00003 0.00000 0.00005 0.00007 -0.00008 -0.00002 -0.00001 0.00010 0.00018 0.00006 0.00016 0.00023 0.00011 0.00019 0.00027 0.00014 -0.00082 0.00010 -0.00075 0.00017 -0.00083 0.00009 0.00010 0.00002 0.00003 0.00002 -0.00005 -0.00005 0.00009 0.00001 0.00002 0.00048 0.00005 -0.00033 -0.00076 -0.00009 -0.00023 -0.00019 -0.00010 -0.00024 -0.00020 -0.00013 -0.00027 -0.00022 -0.00066 -0.00061 -0.00063 -0.00058 -0.00068 -0.00063 0.00065 0.00073 0.00067 0.00061 0.00068 0.00063 0.00066 0.00074 0.00068 0.00025 0.00024 0.00024 0.00033 0.00032 0.00031 0.00031 0.00029 0.00029 0.00042 0.00045 0.00050 0.00097 0.00100 0.00105 0.00007 -0.00002 -0.00042 -0.00051 -0.00030 -0.00027 -0.00028 -0.00029 -0.00026 -0.00028 -0.00038 -0.00034 -0.00036 -0.00016 -0.00009 -0.00017 -0.00009 0.00014 0.00011 0.00014 0.00011 0.00009 0.00009 -0.00001 -0.00002 -0.00010 -0.00007 -0.00006 -0.00004 0.00006 0.00001 0.00006 0.00001 -0.00001 0.00005 -0.00003 0.00002 0.00048 0.00044 0.00042 0.00040 0.00036 0.00034 0.00026 0.00023 0.00021 2.75980 1.88743 2.58518 2.84448 2.37829 2.83165 2.81570 2.81996 2.65956 2.77352 2.67071 2.94879 2.94926 2.93761 2.95449 2.84845 2.10279 2.94017 2.09159 2.08639 2.62234 2.91979 2.08888 2.08871 2.95568 2.91654 2.09863 2.08984 2.91194 2.09090 2.09156 2.09171 2.11136 2.85616 2.74342 2.97178 2.08994 2.09213 2.09695 2.09477 2.72976 2.66718 2.68049 2.09016 2.08781 2.08929 2.66820 2.06728 2.66363 2.07111 2.69125 2.07086 2.07097 2.87805 2.08694 2.08750 2.08843 2.08474 2.08402 1.87825 2.03571 1.97949 1.90774 1.96620 2.15375 1.88721 2.23435 1.85413 1.90722 1.88171 1.96603 1.89084 1.95919 1.99087 1.90144 1.84791 1.94343 1.86677 1.90957 2.03413 1.88373 1.92184 1.88649 1.84581 1.88716 2.16905 1.92824 2.18454 1.94381 1.91168 1.91703 1.90440 1.93794 1.84633 1.93704 1.90897 1.86080 1.92629 1.90318 1.92662 2.02972 1.88166 1.88269 1.90008 1.91299 1.84813 1.92218 1.93797 1.91667 1.91246 1.90145 1.87216 1.93584 1.87209 1.95775 1.93051 1.88985 1.87727 2.11856 1.86421 2.29632 2.00931 1.89092 1.86755 1.91429 1.90028 1.87683 1.92123 1.91694 1.95184 1.92696 1.89439 1.85139 1.87191 2.28389 2.12732 1.87317 2.33042 2.07958 1.95980 1.95110 1.92302 1.87904 1.87405 1.87296 2.17373 1.97286 2.13656 2.05380 2.13354 2.09581 2.07857 2.10146 2.10315 2.11716 2.08109 2.08491 2.10988 2.09157 2.08172 1.86075 1.87768 1.88125 1.97023 1.97343 1.89586 1.91153 1.93971 1.93451 1.89037 1.89151 1.89502 -1.87662 2.27712 0.19387 -0.04855 3.08427 -3.10231 -0.98434 1.05717 0.91241 -1.27085 2.96025 3.12230 0.93905 -1.11304 -0.95984 -3.06974 1.15586 -3.13856 1.03472 -1.02285 -1.10356 3.02963 1.01070 1.11388 -1.03612 -3.05505 -0.06502 3.02307 -3.08170 0.00639 -1.92534 0.19398 2.31310 1.06539 -3.09848 -0.97935 -0.00808 3.12087 -3.01727 0.11169 -3.00319 -0.84240 1.24305 -0.87774 1.28306 -2.91468 1.25612 -2.86628 -0.78083 1.06143 -1.06377 -3.12014 -1.02607 3.13192 1.07555 3.07913 0.95394 -1.10244 0.93036 -1.17784 3.08466 2.98682 0.87862 -1.14206 -1.15628 3.01870 0.99802 -3.00393 1.14088 -0.84770 1.27958 -0.85879 -2.84737 -0.90245 -3.04082 1.25378 2.62839 -0.45188 0.41768 -2.66259 -1.64214 1.56077 1.41355 -0.72235 -2.82750 -2.74589 1.40140 -0.70375 -0.72814 -2.86404 1.31399 -3.05717 -0.00200 0.03034 3.08552 -1.01311 1.10845 -3.10711 1.09935 -3.06227 -0.99465 3.12773 -1.03390 1.03373 3.06758 -0.08257 -1.12309 2.00995 0.99583 -2.15432 -0.96727 1.14684 -3.05532 1.16142 -3.00766 -0.92663 -3.10773 -0.99362 1.08741 1.00686 3.08189 -1.14835 -1.12982 0.94521 2.99816 3.11005 -1.09811 0.95484 -0.10740 2.01786 -2.21471 -3.13833 -1.01307 1.03754 -0.00304 -3.13770 3.03991 -0.09475 0.64602 -1.47327 2.78751 2.78353 0.66425 -1.35816 -1.45034 2.71356 0.69115 0.00686 -3.14049 -3.12348 0.01236 -3.13998 -0.00857 -0.01260 3.11881 3.12964 -0.00906 -0.00438 3.14011 0.00527 3.13958 -3.12637 0.00794 -0.00271 -3.13981 3.13599 -0.00111 0.00232 3.13945 -3.13197 0.00516 3.13158 -1.06362 1.04542 1.07360 -3.12159 -1.01256 -1.08746 1.00053 3.10957 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000065 0.000007 0.004997 0.000770 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -8.945256e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 R57 R58 R59 1 1 2 2 3 4 4 4 5 5 5 6 6 6 6 7 7 8 8 8 9 10 10 10 11 12 12 12 13 13 13 14 14 15 15 16 16 16 17 17 18 18 19 20 20 20 22 22 23 23 24 24 25 26 26 26 27 27 27 11 46 21 26 21 7 14 16 9 11 18 7 8 10 12 9 28 11 29 30 15 13 31 32 21 20 33 34 14 35 36 37 38 17 19 17 39 40 41 42 19 22 23 43 44 45 24 47 25 48 25 49 50 27 51 52 53 54 55 1.4606 0.9988 1.368 1.5052 1.2586 1.4984 1.49 1.4923 1.4074 1.4677 1.4133 1.5604 1.5607 1.5545 1.5634 1.5074 1.1128 1.5558 1.1068 1.1041 1.3877 1.5451 1.1054 1.1053 1.564 1.5434 1.1106 1.1059 1.5409 1.1065 1.1068 1.1069 1.1173 1.5114 1.4518 1.5726 1.106 1.1071 1.1097 1.1085 1.4445 1.4114 1.4184 1.1061 1.1048 1.1056 1.412 1.094 1.4095 1.096 1.4242 1.0959 1.0959 1.523 1.1044 1.1047 1.1052 1.1032 1.1028 -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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A111 A112 A113 11 21 7 7 14 9 9 11 7 7 7 8 8 10 4 4 4 6 6 9 6 6 6 11 11 29 5 5 7 6 6 6 13 13 31 1 1 1 5 5 8 6 6 6 20 20 33 10 10 10 14 14 35 4 4 4 13 13 37 9 9 17 4 4 4 17 17 39 15 15 15 16 16 41 5 5 19 15 15 18 12 12 12 43 43 44 2 2 3 18 18 24 19 19 25 22 22 25 23 23 24 2 2 2 27 27 51 26 26 26 53 53 54 1 2 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 20 20 20 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 26 26 26 27 27 27 27 27 27 46 26 14 16 16 11 18 18 8 10 12 10 12 12 6 9 28 9 28 28 11 29 30 29 30 30 7 15 15 13 31 32 31 32 32 5 8 21 8 21 21 20 33 34 33 34 34 14 35 36 35 36 36 13 37 38 37 38 38 17 19 19 17 39 40 39 40 40 16 41 42 41 42 42 19 22 22 18 23 23 43 44 45 44 45 45 3 11 11 24 47 47 25 48 48 25 49 49 24 50 50 27 51 52 51 52 52 53 54 55 54 55 55 107.606 116.6362 113.4188 109.3059 112.6543 123.3961 108.1288 128.0203 106.2356 109.2701 107.8131 112.6434 108.3396 112.2574 114.0721 108.9439 105.8818 111.3493 106.9584 109.4027 116.5538 107.9291 110.1105 108.0885 105.7552 108.1231 124.2786 110.482 125.164 111.3739 109.5291 109.8369 109.1164 111.0321 105.7891 110.9808 109.3732 106.6215 110.3712 109.0438 110.3849 116.2977 107.8101 107.8678 108.8687 109.608 105.8853 110.136 111.0366 109.8157 109.5809 108.9393 107.266 110.9191 107.2613 112.1701 110.61 108.2773 107.5612 121.3851 106.81 131.5732 115.1212 108.3407 107.0005 109.685 108.8794 107.5358 110.0764 109.8362 111.8295 110.4046 108.5464 106.0741 107.2531 130.8578 121.8852 107.324 133.523 119.1519 112.2854 111.7883 110.1823 107.66 107.3765 107.3152 124.5441 113.0315 122.4224 117.6748 122.2415 120.0812 119.0932 120.4024 120.5042 121.3039 119.2375 119.4573 120.8869 119.8404 119.2722 106.6131 107.5826 107.796 112.8795 113.0729 108.621 109.5212 111.1377 110.8353 108.3121 108.3757 108.5795 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 46 46 46 26 26 21 21 21 14 14 14 16 16 16 7 7 7 16 16 16 7 7 7 14 14 14 11 11 18 18 9 9 9 18 18 18 9 9 11 11 8 8 8 10 10 10 12 12 12 7 7 7 10 10 10 12 12 12 7 7 7 8 8 8 12 12 12 7 7 7 8 8 8 10 10 10 4 4 6 6 28 28 6 6 6 29 29 29 30 30 30 5 5 7 7 6 6 6 31 31 31 32 32 32 1 1 5 5 8 8 6 6 6 33 33 33 34 34 34 10 10 10 35 35 35 36 36 36 9 9 9 19 19 19 9 9 17 17 4 4 4 39 39 39 40 40 40 5 5 22 22 5 5 19 19 15 15 18 18 18 18 47 47 19 19 48 48 22 22 49 49 2 2 2 51 51 51 52 52 1 1 1 2 2 2 2 2 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 15 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 18 18 18 18 18 18 18 18 19 19 19 19 22 22 22 22 23 23 23 23 24 24 24 24 26 26 26 26 26 26 26 26 11 11 11 21 21 26 26 26 7 7 7 7 7 7 14 14 14 14 14 14 16 16 16 16 16 16 9 9 9 9 11 11 11 11 11 11 18 18 18 18 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 15 15 15 15 13 13 13 13 13 13 13 13 13 21 21 21 21 21 21 20 20 20 20 20 20 20 20 20 14 14 14 14 14 14 14 14 14 17 17 17 17 17 17 19 19 19 19 17 17 17 17 17 17 17 17 17 19 19 19 19 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 25 25 25 25 27 27 27 27 27 27 27 27 5 8 21 3 11 27 51 52 6 9 28 6 9 28 13 37 38 13 37 38 17 39 40 17 39 40 7 15 7 15 1 8 21 1 8 21 19 22 19 22 4 9 28 4 9 28 4 9 28 11 29 30 11 29 30 11 29 30 13 31 32 13 31 32 13 31 32 20 33 34 20 33 34 20 33 34 5 15 5 15 5 15 1 5 21 1 5 21 1 5 21 17 19 17 19 14 35 36 14 35 36 14 35 36 2 3 2 3 2 3 43 44 45 43 44 45 43 44 45 4 37 38 4 37 38 4 37 38 16 41 42 16 41 42 18 23 18 23 15 41 42 15 41 42 15 41 42 15 23 15 23 24 47 24 47 25 48 25 48 25 49 25 49 24 50 24 50 23 50 23 50 53 54 55 53 54 55 53 54 -107.5867 130.4052 11.0449 -2.7583 176.7365 -177.8802 -56.5371 60.4316 52.2773 -72.8152 169.6154 178.8961 53.8036 -63.7658 -54.9824 -175.8724 66.2365 -179.8157 59.2944 -58.5968 -63.2371 173.5749 57.8987 63.8157 -59.3723 -175.0485 -3.7922 173.1884 -176.6056 0.375 -110.2696 11.1547 132.571 61.0503 -177.5253 -56.1091 -0.4743 178.8015 -172.8556 6.4201 -172.072 -48.2661 71.2118 -50.2966 73.5093 -167.0128 71.9652 -164.2289 -44.751 60.7975 -60.9726 -178.7886 -58.8005 179.4294 61.6135 176.4046 54.6345 -63.1814 53.3081 -67.4862 176.7367 171.1321 50.3378 -65.4393 -66.2457 172.96 57.1828 -172.1186 65.3573 -48.5729 73.3059 -49.2182 -163.1484 -51.7176 -174.2417 71.8281 150.6427 -25.8968 23.9747 -152.5648 -94.0397 89.4208 80.9847 -41.3888 -162.0057 -157.329 80.2975 -40.3194 -41.7245 -164.098 75.285 -175.1907 -0.1173 1.7573 176.8307 -58.0421 63.5226 -178.0138 62.9939 -175.4414 -56.9779 179.2128 -59.2225 59.2411 175.797 -4.6959 -64.3122 115.1949 57.0957 -123.3972 -55.4577 65.6672 -175.0956 66.51 -172.365 -53.1278 -178.0976 -56.9727 62.2645 57.6744 176.5653 -65.8091 -64.7526 54.1383 171.7639 178.175 -62.9341 54.6915 -6.1776 115.5889 -126.922 -179.8686 -58.1021 59.387 -0.1781 -179.7755 174.1979 -5.3995 37.0313 -84.3967 159.7289 159.5012 38.0732 -77.8011 -83.0768 155.4952 39.6209 0.4024 -179.9319 -178.9525 0.7133 -179.9158 -0.4973 -0.7304 178.6881 179.3101 -0.5242 -0.2499 179.9158 0.3074 179.8891 -179.1242 0.4575 -0.1586 -179.8985 179.6755 -0.0644 0.1335 179.8748 -179.4474 0.294 179.3988 -60.9662 59.8739 61.4899 -178.875 -58.0349 -62.3219 57.3131 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX 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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 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 340.2469999999998 AuxInfo=1/0/N:20,27,12,26,25,24,13,23,22,17,10,14,16,8,19,15,18,9,7,21,6,11,4,5,3,1,2/CRV:5.3,6.3,8.3,9.3,15.3,16.3,17.3,18.3,20.3,25.1/rA:55OOO1NNCCCC3CCCCCC3CCC3C3CC3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s4s6;s6;s5s7;s6;s1s5s8;s6;s10;s4s13;s9;s4;s15s16;s5;s15s18;s12;s2s3s11;s18;s19;s22;s23s24;s2;s26;s7;s8;s8;s10;s10;s12;s12;s13;s13;s14;s14;s16;s16;s17;s17;s20;s20;s20;s1;s22;s23;s24;s25;s26;s26;s27;s27;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2591182 0.1900507 0.1392664 -10.03350 -10.01517 -9.95801 -9.92994 -9.92651 -9.91605 -9.91581 -9.91399 -9.91134 -9.90524 -9.90125 -9.89357 -9.89261 -9.89205 -9.89101 -9.88882 -9.88835 -9.88455 -9.88192 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6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 25 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 26 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 27 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 46 H 1S 2S 47 H 1S 2S 48 H 1S 2S 49 H 1S 2S 50 H 1S 2S 51 H 1S 2S 52 H 1S 2S 53 H 1S 2S 54 H 1S 2S 55 H 1S 2S 1 -0.1508 0.1590 2.3203 2.3306 -151.4021 -158.1449 -160.4188 2.3667 -3.7025 -8.0424 5.2531 -1.4896 -3.7635 2.3667 -3.7025 -8.0424 -72.7288 63.5746 4.7006 -4.2281 -9.5603 -18.8287 -21.3353 1.6017 44.2061 15.1791 -5909.5342 -4052.4082 -1478.0702 31.1581 20.9774 -33.7246 -63.1560 33.7947 3.1336 -1590.5327 -1224.4208 -935.5621 -72.4568 -53.3162 47.1306 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 340.2469999999998 AuxInfo=1/0/N:20,27,12,26,25,24,13,23,22,17,10,14,16,8,19,15,18,9,7,21,6,11,4,5,3,1,2/CRV:5.3,6.3,8.3,9.3,15.3,16.3,17.3,18.3,20.3,25.1/rA:55OOO1NNCCCC3CCCCCC3CCC3C3CC3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s4s6;s6;s5s7;s6;s1s5s8;s6;s10;s4s13;s9;s4;s15s16;s5;s15s18;s12;s2s3s11;s18;s19;s22;s23s24;s2;s26;s7;s8;s8;s10;s10;s12;s12;s13;s13;s14;s14;s16;s16;s17;s17;s20;s20;s20;s1;s22;s23;s24;s25;s26;s26;s27;s27;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2369238 0.1870543 0.1344442 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= 319 319 319 320 320 MxSgAt= 55 MxSgA2= 55. 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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= 120946 LenC2= 21160 LenP2D= 65576. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 326 RedAO= T EigKep= 5.01D-04 NBF= 326 NBsUse= 326 1.00D-06 EigRej= -1.00D+00 NBFU= 326 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= 319 319 319 319 319 MxSgAt= 55 MxSgA2= 55. 1 Closed 1 0 1 -1188.16069860934 -1188.15333282622 0.007365783118 -1188.54871862582 -0.395385799591 -1188.15919291263 0.389525713189 -1188.69284222478 -0.533649312151 -1188.73354960939 -0.040707384613 -1188.73629304783 -0.002743438443 -1188.73659068150 -0.000297633667 -1188.73660723356 -0.000016552060 -1188.73696467743 -0.000357443866 -1188.73696554103 -0.000000863605 -1188.73696588290 -0.000000341872 -1188.73696621105 -0.000000328148 -1188.73696628283 -0.000000071776 -1188.73696628724 -0.000000004416 -1188.73696628745 -0.000000000204 -1188.73696628761 -0.000000000158 -1188.73696628755 0.000000000056 -1188.73696629 18 1.184580686720e+03 -8.282806860358e+03 3.153136459787e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=1438349731. IVT= 342052 IEndB= 342052 NGot= 2818572288 MDV= 1397705286 LenX= 1397705286 LenY= 1397598569 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= 53301 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -5.93428319e-02 6.25544107e-02 9.12863255e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 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 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.030130837 -0.009565570 -0.024997390 0.009604138 0.009669417 0.006209940 -0.016186341 -0.032387928 -0.015363661 0.003930689 0.002010498 0.004034962 0.001751204 -0.027172882 0.002116955 0.007281654 -0.003362876 -0.000702639 -0.001939258 -0.003354557 0.000356850 0.000115901 0.012138524 -0.001239544 0.015147552 0.012670799 0.004031164 -0.011356103 0.012422625 -0.003700476 0.002904155 0.013861856 -0.000068676 -0.008110870 0.002422815 -0.003013336 0.004103464 -0.002678981 0.000523130 0.006742488 -0.000842394 -0.004997963 0.012758697 0.008676907 0.012438369 -0.001930399 -0.004731262 0.008764161 0.000702998 0.002864235 -0.002985331 -0.015428900 -0.015435795 -0.012017941 -0.007889026 0.023802101 0.001082766 0.022211413 -0.016772682 0.006854868 0.003351763 0.017544109 0.013104222 0.003761865 -0.006591412 0.000058076 0.001501537 0.005979508 0.002959274 -0.008220808 -0.017109751 -0.009734991 0.000824551 0.019586527 0.007036027 -0.022970281 -0.015403910 0.017295656 0.004605634 0.008105624 0.002459963 0.003912853 -0.003767257 0.007924396 -0.002473998 -0.000785859 0.005159872 -0.001327476 -0.000488343 -0.004611034 -0.008095552 0.000202197 -0.002295132 0.002022191 -0.007707491 0.000152651 -0.004319764 -0.001291332 0.006926124 0.001111520 0.006967702 0.000298568 0.006171787 -0.001173209 0.004331079 0.001239382 0.003604979 -0.005703095 0.003288097 0.005477311 0.004696488 -0.010301897 0.004733266 -0.007673017 0.005875260 0.002677304 -0.003187085 -0.001467773 -0.004784645 0.005062752 0.000080054 0.008575720 -0.003821703 -0.001106336 0.006231097 0.006076629 -0.006042678 -0.003569565 -0.003275789 0.000195363 0.002301358 -0.006707727 0.005944883 -0.005208930 0.002407085 -0.015155440 0.003509114 -0.008674413 -0.002872923 -0.008628482 -0.002947471 0.001703707 0.005707666 0.002676063 -0.004890027 -0.001949509 -0.002999768 -0.004443274 0.004230748 -0.000580145 -0.003436068 -0.003021374 -0.006480791 0.001089793 -0.007600773 -0.003485840 -0.004582918 -0.004251542 0.001779503 0.004077069 -0.001413784 0.004929820 -0.003594388 0.005078090 -0.000482456 0.032387928 0.008773306 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1188.77092114288 -1188.77093755221 -0.000016409330 -1188.77093710430 0.000000447911 -1188.77093762757 -0.000000523267 -1188.77093763782 -0.000000010251 -1188.77093764075 -0.000000002927 -1188.77093764083 -0.000000000080 -1188.77093764082 0.000000000009 -1188.77093764 8 1.182859129739e+03 -8.188522554453e+03 3.107286963779e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=1438349731. IVT= 342052 IEndB= 342052 NGot= 2818572288 MDV= 1397705286 LenX= 1397705286 LenY= 1397598569 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= 53301 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.830895 -18.788424 -18.764404 -14.040431 -13.984675 -10.049636 -10.020533 -9.974520 -9.929734 -9.928046 -9.921001 -9.916353 -9.914745 -9.907716 -9.907443 -9.906603 -9.895801 -9.895532 -9.894532 -9.892037 -9.891759 -9.889279 -9.888179 -9.886725 -9.883466 -9.880651 -9.877760 -1.037224 -0.964499 -0.943575 -0.892509 -0.841232 -0.771015 -0.746656 -0.733121 -0.719860 -0.702891 -0.682389 -0.676877 -0.659232 -0.649911 -0.628443 -0.615749 -0.591815 -0.581952 -0.564255 -0.551122 -0.543060 -0.529305 -0.518647 -0.508533 -0.498256 -0.488436 -0.473884 -0.458651 -0.452143 -0.442374 -0.430117 -0.422538 -0.417367 -0.409811 -0.403058 -0.398180 -0.392952 -0.387343 -0.382740 -0.378542 -0.376307 -0.374024 -0.367007 -0.362816 -0.357993 -0.351879 -0.345863 -0.340869 -0.338364 -0.332939 -0.332690 -0.331707 -0.321763 -0.321021 -0.311848 -0.306031 -0.300630 -0.293677 -0.291349 -0.288776 -0.286649 -0.278943 -0.278391 -0.266870 -0.263404 -0.259635 -0.251550 -0.240354 -0.227854 -0.190829 -0.168500 -0.159606 -0.073989 -0.034907 -0.009253 0.025176 0.029637 0.054539 0.074165 0.078612 0.084585 0.092325 0.095625 0.098839 0.100685 0.110489 0.114666 0.118004 0.121003 0.125820 0.127720 0.131275 0.137382 0.138423 0.140109 0.143481 0.147214 0.148058 0.155002 0.157138 0.159932 0.162201 0.166166 0.170116 0.171844 0.172707 0.174363 0.177605 0.182379 0.184286 0.188211 0.192297 0.194434 0.199903 0.204126 0.206138 0.212172 0.216554 0.220724 0.224181 0.229011 0.236170 0.240114 0.243131 0.245214 0.247800 0.253270 0.257972 0.259627 0.261084 0.265183 0.272428 0.274774 0.280501 0.287324 0.290880 0.292894 0.298150 0.304065 0.312054 0.322075 0.322980 0.326897 0.333681 0.338443 0.343797 0.351942 0.353390 0.356696 0.366622 0.368047 0.373279 0.378959 0.384124 0.388980 0.390962 0.397536 0.401281 0.406011 0.409490 0.413823 0.419327 0.424700 0.428880 0.438493 0.440684 0.444568 0.451481 0.460338 0.470938 0.474389 0.478223 0.492492 0.496306 0.502904 0.510053 0.516371 0.524318 0.529243 0.530658 0.535135 0.552683 0.565313 0.569173 0.571333 0.579780 0.585518 0.606286 0.608139 0.621179 0.632767 0.637568 0.645571 0.659609 0.672219 0.678488 0.690761 0.692592 0.721783 0.739832 0.752573 0.766104 0.784843 0.802620 0.805322 0.831407 0.840442 0.850642 0.857115 0.862460 0.871715 0.888356 0.896621 0.905222 0.909049 0.924216 0.937061 0.940569 0.943319 0.946521 0.961262 0.970104 0.977828 0.982951 0.992798 1.004071 1.013058 1.027684 1.034455 1.037358 1.051646 1.054370 1.063376 1.070740 1.073886 1.078464 1.090599 1.099776 1.103591 1.114656 1.131375 1.161104 1.167681 1.168586 1.175110 1.177054 1.192671 1.197236 1.211363 1.212470 1.231438 1.245478 1.253831 1.263133 1.280408 1.286918 1.312563 1.319376 1.351062 1.373599 1.391875 1.424184 1.441358 1.480655 1.493509 1.510590 1.591204 1.631320 1.655508 1.702046 1.765995 1.843434 22.347992 22.437447 22.476586 22.508320 22.552854 22.568383 22.589251 22.599597 22.603537 22.608824 22.625383 22.645372 22.659959 22.680942 22.695578 22.701744 22.709191 22.712652 22.725652 22.758636 22.793054 22.858629 31.578095 31.595979 41.502790 41.541228 41.582100 29.115001 29.116794 29.116565 22.043833 22.048670 15.954659 15.960055 15.959475 15.956282 15.953023 15.951700 15.958411 15.958633 15.956431 15.958040 15.954789 15.954344 15.952325 15.957242 15.954846 15.956229 15.956292 15.952612 15.957205 15.957218 15.957175 15.956323 2.470425 2.593126 2.566979 1.988277 1.666765 1.512955 1.457552 1.591535 1.593361 1.465993 1.542067 1.457552 1.579161 1.645960 1.609007 1.550439 1.553159 1.450550 1.525939 1.388587 1.561526 1.663718 1.487210 1.596088 1.591202 1.435826 1.470161 1.288944 1.235391 1.392194 1.614729 1.519044 1.229974 1.221551 1.293651 1.286806 1.218097 1.279102 1.304957 1.492528 1.280041 1.242925 1.243836 1.208330 1.236892 1.341963 1.287606 1.279726 1.233824 1.265581 1.305104 1.407861 1.502781 1.596777 1.245172 1.524655 1.770751 1.304730 1.275665 1.307511 1.569663 1.979844 1.441070 1.741152 1.465247 1.615236 1.940253 1.852188 1.547808 1.361812 1.449475 1.737827 2.352276 1.456822 1.594692 2.118783 1.704993 1.635025 1.238762 1.265587 1.176293 1.346696 1.245039 1.208299 1.265362 1.308337 1.339353 1.510185 1.394826 1.575846 1.592964 1.409124 1.230517 1.602309 1.343013 1.298953 1.161403 1.244084 1.580914 1.584286 1.347995 1.297735 1.319889 1.586513 1.171451 1.349574 1.231272 1.325184 1.497503 1.401686 1.439470 1.409820 1.582329 1.382357 1.639154 1.560848 1.532313 1.525751 1.388744 1.620566 1.498852 1.610689 1.546927 1.489155 1.643252 1.311914 1.457485 1.501356 1.492391 1.519853 1.779645 1.662528 1.602366 1.734430 1.587836 1.751830 1.420888 1.747878 1.867616 1.819527 1.648960 1.654812 1.509399 1.675619 1.572193 1.714362 1.634052 2.045488 1.681608 1.720404 2.132848 1.701947 2.025251 1.977648 2.164417 1.825394 2.064726 2.127351 1.983327 1.903692 1.718092 1.962477 2.348227 2.264921 2.226588 2.481485 2.239151 2.252257 2.184757 1.957510 2.287800 1.887823 1.924352 2.349167 1.965563 2.289700 1.819743 2.224806 2.224425 2.220532 2.010870 2.256270 2.093039 2.065104 1.973598 1.916064 2.035109 1.963916 1.955325 2.787183 2.691326 2.347401 2.080364 2.210110 2.434012 2.216911 2.429960 2.165875 2.671278 2.458171 2.635885 2.311133 2.484279 2.449689 2.411361 2.486379 2.381313 2.734371 2.850057 2.713385 2.638446 2.674733 2.714941 2.870010 3.011861 2.727532 2.850951 2.923890 2.833065 2.873814 2.926100 2.875965 2.910986 2.914863 2.876145 2.823157 2.957876 2.740036 2.872587 2.820222 2.531413 2.947031 2.717370 2.770517 2.941174 2.700508 2.694534 2.704629 2.829473 2.707193 2.723820 2.916043 2.718326 2.632197 2.739534 2.729101 2.852929 2.761765 2.811731 2.919555 2.845564 2.972322 2.781106 2.846927 3.087737 2.879898 3.157532 3.117075 2.984510 3.008321 3.060021 2.926448 2.951504 3.228640 2.943315 3.172623 3.283027 4.136619 4.308220 5.075122 5.339860 5.208214 57.409343 57.405735 57.404502 57.411003 57.409094 57.411537 57.406014 57.406802 57.392472 57.395961 57.408186 57.402588 57.396124 57.393064 57.391640 57.396775 57.387696 57.397506 57.393633 57.397502 57.388824 57.396249 80.071096 80.072587 105.847617 105.840358 105.843107 1.182859129739D+03 PT19530.600S 2017-08-31T22:56:05.000+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 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|27 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S|49 H 1S|2S|50 H 1S|2S|51 H 1S|2S|52 H 1S|2S|53 H 1S|2S|54 H 1S|2S|55 H 1S|2S 1.13225 0.85945 0.94014 0.91585 1.12791 1.34481 1.00373 0.31635 0.50696 0.24732 1.13232 0.85928 0.94894 0.88359 1.13892 1.21623 1.09805 0.31091 0.39342 0.23847 1.13249 0.85914 0.97680 0.84186 1.14589 1.06751 1.18028 0.36839 0.25487 0.35490 1.15939 0.83081 0.83036 0.76849 1.10552 0.91870 0.98916 0.29745 0.07707 0.08580 1.15907 0.83092 0.81669 0.72752 1.01879 0.99095 1.12477 0.12600 0.11293 0.34006 1.17433 0.81387 0.71864 0.54305 0.85757 0.85326 0.87370 -0.06801 -0.11527 -0.12065 1.17426 0.81383 0.71805 0.68105 0.84285 0.85286 0.93688 0.03298 0.03029 0.20006 1.17423 0.81395 0.71788 0.72952 0.83798 0.90792 0.94045 0.08478 0.16453 0.22862 1.17423 0.81366 0.75281 0.32161 0.88818 0.90648 0.82983 -0.01013 -0.02449 0.16413 1.17421 0.81411 0.71769 0.66469 0.91356 0.89944 0.88103 0.16478 0.16461 0.14417 1.17437 0.81370 0.74388 0.53402 0.94920 0.82702 0.75945 0.18456 0.00129 -0.04483 1.17423 0.81412 0.72296 0.63614 0.90104 0.89458 0.89059 0.17654 0.12127 0.14684 1.17423 0.81417 0.72144 0.62645 0.90071 0.87225 0.91158 0.17403 0.09164 0.16830 1.17427 0.81416 0.73096 0.61521 0.92941 0.90493 0.82345 0.17337 0.14789 0.08112 1.17416 0.81379 0.73480 0.41051 0.89653 0.90382 0.86598 -0.07769 0.04892 0.15569 1.17431 0.81414 0.73077 0.63662 0.88218 0.86598 0.89006 0.15525 0.15526 0.15657 1.17419 0.81418 0.72152 0.63279 0.87669 0.90622 0.92191 0.10797 0.19979 0.19803 1.17421 0.81375 0.75764 0.29105 0.87018 0.89544 0.87436 0.01761 -0.04531 0.13297 1.17423 0.81372 0.74985 0.42378 0.91858 0.90978 0.83638 -0.05182 -0.10712 0.14783 1.17417 0.81429 0.72310 0.69205 0.92113 0.90139 0.91564 0.23501 0.19033 0.20533 1.17449 0.81368 0.80315 0.21651 0.83300 0.86308 0.79984 0.11796 0.11558 0.12918 1.17427 0.81404 0.74593 0.51242 0.89746 0.92574 0.83425 0.04269 0.14928 0.24172 1.17433 0.81399 0.74895 0.55413 0.89713 0.92701 0.80760 0.09574 0.20349 0.22794 1.17434 0.81409 0.75042 0.54022 0.91090 0.90702 0.81662 0.15090 0.01021 0.21788 1.17435 0.81412 0.75190 0.51170 0.90785 0.91675 0.81087 0.10604 0.07224 0.18546 1.17432 0.81423 0.74960 0.57632 0.82874 0.88163 0.91387 0.09882 0.11083 0.06922 1.17418 0.81434 0.72667 0.67525 0.93094 0.93093 0.87776 0.20813 0.20953 0.13637 0.51917 0.23419 0.51487 0.24900 0.51113 0.22336 0.51765 0.21745 0.52081 0.25039 0.51986 0.28089 0.51783 0.23140 0.51990 0.26478 0.51757 0.27953 0.52145 0.26126 0.52211 0.27100 0.51941 0.25168 0.52037 0.25180 0.51863 0.24939 0.51621 0.26082 0.52022 0.24377 0.51756 0.24749 0.51502 0.26269 0.49430 0.14846 0.52382 0.24544 0.52102 0.23878 0.52036 0.25292 0.52054 0.25198 0.51749 0.25579 0.51807 0.25668 0.51175 0.27258 0.51259 0.26120 0.51141 0.24752 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 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 C H H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.394770 -0.220130 -0.182121 -0.062742 -0.247695 0.469501 -0.283113 -0.599871 0.183694 -0.538281 0.057347 -0.478308 -0.454792 -0.394758 0.073481 -0.461135 -0.553281 0.218122 0.184785 -0.772434 0.133541 -0.337795 -0.450308 -0.292601 -0.251288 -0.217593 -0.684086 0.246638 0.236123 0.265514 0.264901 0.228797 0.199244 0.250769 0.215317 0.202897 0.217294 0.206892 0.228913 0.227830 0.231975 0.222962 0.236011 0.234954 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0.78484 0.80262 0.80532 0.83141 0.84044 0.85064 0.85712 0.86246 0.87171 0.88836 0.89662 0.90522 0.90905 0.92422 0.93706 0.94057 0.94332 0.94652 0.96126 0.97010 0.97783 0.98295 0.99280 1.00407 1.01306 1.02768 1.03445 1.03736 1.05165 1.05437 1.06338 1.07074 1.07389 1.07846 1.09060 1.09978 1.10359 1.11466 1.13137 1.16110 1.16768 1.16859 1.17511 1.17705 1.19267 1.19724 1.21136 1.21247 1.23144 1.24548 1.25383 1.26313 1.28041 1.28692 1.31256 1.31938 1.35106 1.37360 1.39188 1.42418 1.44136 1.48066 1.49351 1.51059 1.59120 1.63132 1.65551 1.70205 1.76599 1.84343 22.34799 22.43745 22.47659 22.50832 22.55285 22.56838 22.58925 22.59960 22.60354 22.60882 22.62538 22.64537 22.65996 22.68094 22.69558 22.70174 22.70919 22.71265 22.72565 22.75864 22.79305 22.85863 31.57809 31.59598 41.50279 41.54123 41.58210 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 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|27 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S|49 H 1S|2S|50 H 1S|2S|51 H 1S|2S|52 H 1S|2S|53 H 1S|2S|54 H 1S|2S|55 H 1S|2S 1.13234 0.85939 0.94279 0.92860 1.16873 1.29549 0.97945 0.37308 0.47099 0.26630 1.13240 0.85924 0.95312 0.89487 1.14119 1.20669 1.07013 0.34410 0.41074 0.22497 1.13253 0.85914 0.97268 0.87233 1.12564 1.07215 1.17744 0.33911 0.35743 0.35051 1.15945 0.83076 0.83263 0.77500 1.10532 0.91833 0.97108 0.30774 0.08668 0.07946 1.15915 0.83093 0.81545 0.75898 1.01027 0.97127 1.11328 0.17674 0.10566 0.33662 1.17437 0.81387 0.71801 0.55382 0.85159 0.84692 0.87066 -0.05823 -0.08420 -0.11993 1.17432 0.81384 0.71716 0.69406 0.83031 0.84930 0.92969 0.04869 0.02568 0.20066 1.17426 0.81401 0.71763 0.71356 0.84123 0.90302 0.92880 0.07755 0.17870 0.21566 1.17431 0.81372 0.75078 0.36656 0.86477 0.89650 0.82523 -0.01542 -0.05335 0.15899 1.17425 0.81414 0.71689 0.68171 0.90735 0.89439 0.87300 0.15358 0.16731 0.13520 1.17447 0.81376 0.73974 0.56958 0.91847 0.81065 0.76094 0.10677 0.09862 -0.02886 1.17428 0.81415 0.72030 0.65708 0.88790 0.89267 0.87869 0.14723 0.12135 0.16190 1.17427 0.81418 0.72049 0.64288 0.89229 0.86352 0.90852 0.16392 0.09001 0.16727 1.17433 0.81418 0.72984 0.63322 0.92205 0.89854 0.80908 0.17834 0.14192 0.08140 1.17423 0.81384 0.73377 0.45631 0.88360 0.89537 0.85209 -0.06214 0.03005 0.14702 1.17435 0.81415 0.73091 0.64087 0.88119 0.85786 0.88000 0.16817 0.15004 0.15260 1.17425 0.81419 0.71964 0.65781 0.86719 0.89570 0.91382 0.11118 0.19729 0.19202 1.17430 0.81381 0.75675 0.33917 0.86301 0.87181 0.86444 0.00742 -0.05154 0.11331 1.17430 0.81378 0.74710 0.46970 0.89817 0.90012 0.82736 -0.03198 -0.11322 0.13410 1.17424 0.81433 0.72216 0.69998 0.90552 0.89164 0.90920 0.22054 0.19191 0.20956 1.17461 0.81376 0.80125 0.28222 0.85199 0.78762 0.79929 0.09096 0.14128 0.08013 1.17431 0.81406 0.74636 0.53903 0.88074 0.93428 0.82252 0.08101 0.15166 0.21651 1.17436 0.81402 0.74807 0.56313 0.88578 0.92327 0.80950 0.10807 0.18978 0.22283 1.17440 0.81414 0.75094 0.54692 0.89725 0.89677 0.81120 0.15314 -0.00976 0.22516 1.17440 0.81415 0.75168 0.52697 0.89267 0.90929 0.80587 0.11226 0.07792 0.18704 1.17446 0.81417 0.75257 0.60990 0.77109 0.89457 0.90413 0.09964 0.14743 0.05213 1.17421 0.81437 0.72611 0.68532 0.93216 0.93905 0.85337 0.21198 0.22502 0.10910 0.51450 0.24938 0.51069 0.25126 0.51034 0.25229 0.51299 0.21589 0.51607 0.26659 0.51511 0.29719 0.51274 0.24131 0.51487 0.27502 0.51323 0.28991 0.51722 0.27186 0.51304 0.28395 0.51615 0.26071 0.51666 0.25992 0.51284 0.25878 0.51086 0.27103 0.51285 0.27096 0.51212 0.26084 0.51067 0.27213 0.47063 0.15774 0.51585 0.23054 0.51652 0.24826 0.51639 0.26484 0.51661 0.26478 0.51200 0.24847 0.51269 0.25353 0.50647 0.27656 0.50850 0.26168 0.50763 0.25113 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 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 C H H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.417167 -0.237461 -0.258950 -0.066460 -0.278369 0.433123 -0.283701 -0.564428 0.217909 -0.517809 0.035853 -0.455553 -0.437363 -0.382897 0.075845 -0.450140 -0.543096 0.247532 0.180564 -0.739065 0.176911 -0.360492 -0.438822 -0.260165 -0.252251 -0.220082 -0.670690 0.236124 0.238057 0.237375 0.271122 0.217340 0.187702 0.245955 0.210114 0.196851 0.210921 0.203012 0.223131 0.223420 0.228386 0.218109 0.216192 0.227041 0.217204 0.371623 0.253604 0.235213 0.218772 0.218616 0.239530 0.233774 0.216973 0.229821 0.241239 0.00000 -1.32548106e-01 -6.88635943e-01 1.17098776e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.3369 -1.7503 2.9764 3.4693 -155.0971 -148.6857 -160.6977 6.4772 -6.0778 -6.1821 -0.2702 6.1411 -5.8709 6.4772 -6.0778 -6.1821 -59.7712 1.7429 20.8295 -18.1559 -18.0616 -2.7255 -20.1829 -17.4773 38.9604 22.7692 -5916.1108 -4227.9609 -1626.3352 0.6791 -88.0042 9.9870 105.3924 -71.2658 159.1564 -1629.2453 -1232.5602 -990.4370 -73.3386 -89.9469 47.4791 0 -1188.7709376 9.243E-9 1.812E-5 -0.2009127,4.5657637,-4.364851,4.8156403,-4.5186821,-4.5962596 C01 [X(C22H28N2O3)] -0.1325481 -0.6886359 1.1709878 @ -0.000045225 -0.000028145 0.000035186 0.000059499 0.000007780 -0.000001901 0.000050118 0.000020841 0.000039458 0.000019371 0.000027950 0.000016344 0.000033190 -0.000018097 -0.000055500 -0.000014714 0.000025827 -0.000013948 -0.000039087 -0.000024082 -0.000021050 0.000025730 -0.000016567 0.000018744 -0.000002070 -0.000008390 0.000054570 0.000014281 -0.000030390 0.000022326 0.000016844 0.000035534 -0.000023291 0.000008100 0.000007032 0.000019444 -0.000002634 0.000009348 -0.000005909 -0.000007138 -0.000002785 -0.000001696 -0.000024370 0.000000863 0.000006297 0.000008506 -0.000019516 -0.000016049 -0.000009121 0.000014818 -0.000012823 -0.000003904 0.000025088 0.000004856 0.000020794 -0.000017771 -0.000016407 -0.000024641 0.000013958 -0.000016544 -0.000072137 -0.000025818 -0.000050155 -0.000012335 -0.000009271 -0.000007083 0.000000684 0.000004202 0.000002641 0.000007396 0.000006457 0.000001266 -0.000006629 -0.000011609 -0.000009127 -0.000073928 -0.000031356 0.000016507 -0.000007210 -0.000001705 -0.000014433 0.000007589 0.000005256 -0.000001331 0.000002950 0.000003771 -0.000006929 0.000000252 0.000004637 0.000004677 -0.000003455 0.000003607 -0.000006638 -0.000005586 0.000005135 0.000000754 0.000002775 -0.000001182 -0.000002811 -0.000000610 -0.000001151 -0.000007877 0.000000577 0.000003685 0.000004451 0.000003049 -0.000005438 0.000003937 -0.000003194 -0.000000238 -0.000005157 0.000005713 0.000000197 0.000003866 -0.000006251 0.000000061 -0.000000385 0.000001484 0.000006491 0.000005584 -0.000007290 -0.000003682 -0.000002628 0.000005335 -0.000007710 0.000000940 0.000005641 -0.000000337 0.000003519 0.000008607 -0.000001133 0.000010135 0.000004763 -0.000005464 0.000008225 0.000026407 0.000023544 0.000004154 0.000001870 0.000005395 0.000001708 -0.000004874 -0.000000770 -0.000005419 0.000002266 -0.000002962 -0.000002739 0.000002820 0.000000305 -0.000000654 0.000011070 0.000002280 -0.000000571 0.000011962 0.000005484 0.000009040 0.000004263 0.000002248 0.000001657 0.000001277 0.000004015 0.000004034 0.000001219 -0.000000242 0.000004734 340.2469999999998 AuxInfo=1/0/N:20,27,12,26,25,24,13,23,22,17,10,14,16,8,19,15,18,9,7,21,6,11,4,5,3,1,2/CRV:5.3,6.3,8.3,9.3,15.3,16.3,17.3,18.3,20.3,25.1/rA:55OOO1NNCCCC3CCCCCC3CCC3C3CC3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s4s6;s6;s5s7;s6;s1s5s8;s6;s10;s4s13;s9;s4;s15s16;s5;s15s18;s12;s2s3s11;s18;s19;s22;s23s24;s2;s26;s7;s8;s8;s10;s10;s12;s12;s13;s13;s14;s14;s16;s16;s17;s17;s20;s20;s20;s1;s22;s23;s24;s25;s26;s26;s27;s27;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2108 CBGUSER 000155176 EM64L-G09RevD.01 31-Aug-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 159 C1[X(C22H28N2O3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 340.2469999999998 0 1 AuxInfo=1/0/N:20,27,12,26,25,24,13,23,22,17,10,14,16,8,19,15,18,9,7,21,6,11,4,5,3,1,2/CRV:5.3,6.3,8.3,9.3,15.3,16.3,17.3,18.3,20.3,25.1/rA:55OOO1NNCCCC3CCCCCC3CCC3C3CC3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s4s6;s6;s5s7;s6;s1s5s8;s6;s10;s4s13;s9;s4;s15s16;s5;s15s18;s12;s2s3s11;s18;s19;s22;s23s24;s2;s26;s7;s8;s8;s10;s10;s12;s12;s13;s13;s14;s14;s16;s16;s17;s17;s20;s20;s20;s1;s22;s23;s24;s25;s26;s26;s27;s27;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-6317.inp" -scrdir="/scratch/" chk=000155176-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 000155176 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 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 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 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 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000335 0.000088 0.117499 0.023330 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.694440e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2709.6055597547 326 760 326 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 55 55 55 1.00e+00 60 F C22H28N2O3 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 340.2469999999998 AuxInfo=1/0/N:20,27,12,26,25,24,13,23,22,17,10,14,16,8,19,15,18,9,7,21,6,11,4,5,3,1,2/CRV:5.3,6.3,8.3,9.3,15.3,16.3,17.3,18.3,20.3,25.1/rA:55OOO1NNCCCC3CCCCCC3CCC3C3CC3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s4s6;s6;s5s7;s6;s1s5s8;s6;s10;s4s13;s9;s4;s15s16;s5;s15s18;s12;s2s3s11;s18;s19;s22;s23s24;s2;s26;s7;s8;s8;s10;s10;s12;s12;s13;s13;s14;s14;s16;s16;s17;s17;s20;s20;s20;s1;s22;s23;s24;s25;s26;s26;s27;s27;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2369238 0.1870543 0.1344442 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= 120946 LenC2= 21160 LenP2D= 65576. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 326 RedAO= T EigKep= 5.01D-04 NBF= 326 NBsUse= 326 1.00D-06 EigRej= -1.00D+00 NBFU= 326 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= 318 318 319 319 319 MxSgAt= 55 MxSgA2= 55. 1 Closed 1 0 1 -1188.22624966628 -1188.17318081962 0.053068846658 -1188.58014735856 -0.406966538942 -1188.17869563646 0.401451722100 -1188.71722258987 -0.538526953403 -1188.76732701428 -0.050104424407 -1188.77010993737 -0.002782923099 -1188.77048779353 -0.000377856151 -1188.77051146168 -0.000023668154 -1188.77051690750 -0.000005445822 -1188.77103152355 -0.000514616047 -1188.77103398122 -0.000002457676 -1188.77103378007 0.000000201154 -1188.77103408810 -0.000000308030 -1188.77103410318 -0.000000015082 -1188.77103410596 -0.000000002775 -1188.77103410630 -0.000000000345 -1188.77103410635 -0.000000000050 -1188.77103410642 -0.000000000072 -1188.77103411 19 1.182858721136e+03 -8.188522386902e+03 3.107287071905e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=1438350275. IVT= 342596 IEndB= 342596 NGot= 2818572288 MDV= 1397704742 LenX= 1397704742 LenY= 1397598025 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= 53301 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= 55. Will process 56 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=11111 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= 2818571408 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=1438023736. 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= 53301 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 168 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 165 vectors produced by pass 0 Test12= 2.25D-14 1.00D-09 XBig12= 4.27D+02 1.03D+01. AX will form 165 AO Fock derivatives at one time. 165 vectors produced by pass 1 Test12= 2.25D-14 1.00D-09 XBig12= 1.35D+02 2.74D+00. 165 vectors produced by pass 2 Test12= 2.25D-14 1.00D-09 XBig12= 4.28D-01 4.32D-02. 165 vectors produced by pass 3 Test12= 2.25D-14 1.00D-09 XBig12= 1.66D-04 6.19D-04. 96 vectors produced by pass 4 Test12= 2.25D-14 1.00D-09 XBig12= 2.34D-08 1.27D-05. 7 vectors produced by pass 5 Test12= 2.25D-14 1.00D-09 XBig12= 2.76D-12 1.47D-07. 2 vectors produced by pass 6 Test12= 2.25D-14 1.00D-09 XBig12= 1.62D-15 2.41D-09. InvSVY: IOpt=1 It= 1 EMax= 2.49D-14 Solved reduced A of dimension 765 with 168 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 254.87 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 290.633 -21.199 270.587 22.422 9.038 203.385 484.480 -38.328 480.295 79.042 32.297 385.295 (Enter /mnt/data/applications/G09/g09/l716.exe) PT7909.800S 2017-08-31T23:12:45.000+02:00 -18.83089 -18.78841 -18.76441 -14.04043 -13.98471 -10.04962 -10.02053 -9.97451 -9.92974 -9.92805 -9.92099 -9.91637 -9.91475 -9.90772 -9.90746 -9.90660 -9.89581 -9.89552 -9.89453 -9.89204 -9.89177 -9.88929 -9.88815 -9.88673 -9.88347 -9.88065 -9.87776 -1.03722 -0.96449 -0.94357 -0.89250 -0.84125 -0.77102 -0.74666 -0.73312 -0.71986 -0.70290 -0.68239 -0.67688 -0.65923 -0.64991 -0.62844 -0.61575 -0.59181 -0.58196 -0.56426 -0.55113 -0.54306 -0.52930 -0.51865 -0.50853 -0.49825 -0.48843 -0.47388 -0.45865 -0.45214 -0.44237 -0.43012 -0.42254 -0.41737 -0.40981 -0.40305 -0.39818 -0.39295 -0.38734 -0.38274 -0.37854 -0.37631 -0.37402 -0.36700 -0.36281 -0.35799 -0.35188 -0.34586 -0.34087 -0.33837 -0.33294 -0.33269 -0.33171 -0.32176 -0.32102 -0.31185 -0.30603 -0.30063 -0.29368 -0.29135 -0.28878 -0.28665 -0.27894 -0.27839 -0.26687 -0.26340 -0.25964 -0.25155 -0.24035 -0.22785 -0.19083 -0.16849 -0.15961 -0.07398 -0.03490 -0.00925 0.02518 0.02965 0.05455 0.07417 0.07861 0.08458 0.09231 0.09562 0.09883 0.10068 0.11048 0.11468 0.11801 0.12100 0.12582 0.12772 0.13129 0.13739 0.13843 0.14011 0.14348 0.14722 0.14807 0.15501 0.15713 0.15995 0.16221 0.16617 0.17012 0.17184 0.17270 0.17436 0.17760 0.18238 0.18428 0.18821 0.19229 0.19444 0.19991 0.20412 0.20613 0.21217 0.21656 0.22070 0.22418 0.22902 0.23618 0.24013 0.24312 0.24522 0.24781 0.25327 0.25799 0.25963 0.26108 0.26520 0.27243 0.27480 0.28049 0.28733 0.29089 0.29288 0.29816 0.30407 0.31205 0.32208 0.32300 0.32692 0.33372 0.33844 0.34379 0.35193 0.35340 0.35670 0.36662 0.36804 0.37333 0.37895 0.38412 0.38898 0.39094 0.39749 0.40135 0.40607 0.40949 0.41376 0.41931 0.42468 0.42888 0.43852 0.44069 0.44456 0.45151 0.46035 0.47092 0.47439 0.47819 0.49247 0.49630 0.50293 0.51005 0.51631 0.52432 0.52924 0.53067 0.53510 0.55268 0.56530 0.56919 0.57133 0.57980 0.58551 0.60628 0.60815 0.62118 0.63279 0.63758 0.64558 0.65961 0.67223 0.67847 0.69076 0.69258 0.72178 0.73983 0.75258 0.76611 0.78485 0.80265 0.80533 0.83142 0.84043 0.85064 0.85713 0.86248 0.87170 0.88834 0.89660 0.90520 0.90905 0.92421 0.93703 0.94056 0.94332 0.94650 0.96125 0.97010 0.97782 0.98295 0.99277 1.00407 1.01308 1.02768 1.03446 1.03734 1.05165 1.05436 1.06335 1.07073 1.07388 1.07846 1.09061 1.09978 1.10363 1.11465 1.13137 1.16111 1.16768 1.16860 1.17510 1.17706 1.19268 1.19723 1.21135 1.21247 1.23141 1.24547 1.25384 1.26311 1.28038 1.28695 1.31258 1.31939 1.35108 1.37362 1.39190 1.42418 1.44135 1.48066 1.49350 1.51060 1.59123 1.63133 1.65553 1.70204 1.76600 1.84346 22.34799 22.43746 22.47659 22.50832 22.55285 22.56838 22.58925 22.59959 22.60354 22.60883 22.62538 22.64537 22.65996 22.68094 22.69558 22.70174 22.70919 22.71265 22.72565 22.75863 22.79305 22.85864 31.57807 31.59598 41.50280 41.54124 41.58210 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 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 C H H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.417216 -0.237528 -0.259013 -0.066423 -0.278235 0.433249 -0.283350 -0.564313 0.218033 -0.518082 0.035958 -0.455950 -0.436964 -0.383167 0.075418 -0.450541 -0.542990 0.247282 0.180655 -0.738894 0.177035 -0.360131 -0.438840 -0.260227 -0.252268 -0.219937 -0.670711 0.236102 0.238040 0.237361 0.271149 0.217369 0.187784 0.245966 0.210038 0.196834 0.210968 0.203064 0.223227 0.223537 0.228358 0.218068 0.216149 0.227012 0.217177 0.371619 0.253447 0.235222 0.218804 0.218610 0.239478 0.233732 0.216977 0.229819 0.241239 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 N N C C C C C C C C C C C C C C C C C C C C C C -0.045597 -0.237528 -0.259013 -0.066423 -0.278235 0.433249 -0.047248 -0.088912 0.218033 -0.029564 0.035958 -0.022199 -0.030092 0.030865 0.075418 -0.003778 -0.096563 0.247282 0.180655 -0.078556 0.177035 -0.106683 -0.203618 -0.041423 -0.033658 0.253273 0.017324 0.00000 -2.09142591e-01 -7.92691171e-01 1.09102536e+00 2.90632747e+02 -2.11992002e+01 2.70586699e+02 2.24222267e+01 9.03832050e+00 2.03385127e+02 -6.9383 -0.0006 -0.0005 -0.0002 3.9908 10.5065 22.4372 33.4139 56.5290 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 22.3438 33.2596 56.5211 60.6402 68.7181 74.9661 95.5339 118.8829 133.7783 144.1814 161.0131 167.1749 188.9739 195.8387 220.4553 227.8424 244.5399 250.3371 277.2866 288.9296 298.3000 316.8523 319.9074 331.5025 337.1603 345.6783 359.4226 374.7378 401.0233 419.5940 435.5463 446.3143 459.9393 501.2344 515.9818 527.9548 549.5727 566.8558 585.2908 589.3869 598.8737 645.4809 652.0938 711.8947 717.9748 740.3425 748.9534 758.8921 761.2694 775.5441 779.5602 791.4361 798.8688 815.4269 841.2439 854.5468 859.2741 885.7419 892.9665 905.9510 920.1305 932.4883 940.3637 952.6918 969.0667 970.6526 993.3884 1002.0964 1015.0536 1018.4623 1022.4702 1030.7680 1050.2588 1058.4244 1071.0426 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