Gaussian 09 GINC-KIMIK2123 CBGUSER 000061121 EM64L-G09RevD.01 4-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 316.2255999999998 0 1 AuxInfo=1/0/N:25,24,23,21,22,15,16,7,8,9,10,11,14,17,18,19,20,12,13,6,4,5,2,3,1/E:(4,5)(6,7)(8,9)(10,11)(14,15)(16,17)/CRV:3.3,4.3,5.3,6.3,7.3,18.3,19.3,23.1/rA:55OO1ONNCCCCCCC3C3CC3C3CCCCC3C3C3CCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s6;s4s7;s4s8;s4;s6;s1s2s6;s5s11;s12;s12;s5;s5;s3s17;s3s18;s15;s16;s21s22;s1;s24;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s14;s14;s15;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s22;s23;s24;s24;s25;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-29798.inp" -scrdir="/scratch/" chk=000061121.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 000061121 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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 4 4 5 5 5 6 6 6 6 7 7 7 8 8 8 9 9 10 10 11 11 11 12 12 14 14 15 15 16 16 17 17 17 18 18 18 19 19 20 20 21 21 22 22 23 24 24 24 25 25 25 13 24 13 19 20 9 10 11 14 17 18 7 8 12 13 9 26 27 10 28 29 30 31 32 33 14 34 35 15 16 36 37 21 38 22 39 19 40 41 20 42 43 44 45 46 47 23 48 23 49 50 25 51 52 53 54 55 1.3635 1.4312 1.2234 1.4281 1.4282 1.4658 1.4654 1.4628 1.4614 1.4694 1.4696 1.5503 1.5502 1.5379 1.5159 1.5331 1.0992 1.0976 1.5338 1.0977 1.0998 1.0972 1.0977 1.0954 1.093 1.5258 1.0941 1.0976 1.3923 1.3924 1.0936 1.0978 1.3949 1.0863 1.3949 1.0835 1.526 1.0924 1.0976 1.5259 1.0978 1.0961 1.0948 1.0971 1.0969 1.0947 1.3948 1.0861 1.395 1.0862 1.0861 1.5138 1.0957 1.0958 1.095 1.095 1.0935 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 13 19 9 9 10 14 14 17 7 7 7 8 8 12 6 6 6 9 9 26 6 6 6 10 10 28 4 4 4 7 7 30 4 4 4 8 8 32 4 4 4 14 14 34 6 6 15 1 1 2 5 5 5 11 11 36 12 12 21 12 12 22 5 5 5 19 19 40 5 5 5 20 20 42 3 3 3 17 17 44 3 3 3 18 18 46 15 15 23 16 16 23 21 21 22 1 1 1 25 25 51 24 24 24 53 53 54 1 3 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 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 24 24 24 25 25 25 25 25 25 24 20 10 11 11 17 18 18 8 12 13 12 13 13 9 26 27 26 27 27 10 28 29 28 29 29 7 30 31 30 31 31 8 32 33 32 33 33 14 34 35 34 35 35 15 16 16 2 6 6 11 36 37 36 37 37 21 38 38 22 39 39 19 40 41 40 41 41 20 42 43 42 43 43 17 44 45 44 45 45 18 46 47 46 47 47 23 48 48 23 49 49 22 50 50 25 51 52 51 52 52 53 54 55 54 55 55 115.4417 110.8165 110.7511 110.5243 110.5285 110.7997 110.7979 110.0354 107.979 114.0869 107.5558 110.3998 109.4323 107.2864 113.4077 109.7506 111.933 106.3725 108.37 106.6433 113.5119 111.3638 109.0567 108.0886 108.573 105.9384 110.8687 109.6195 111.3502 107.8142 110.0921 106.954 111.494 111.3762 111.7345 111.5758 103.4024 106.9091 110.1671 107.8278 109.6179 112.5264 109.0212 107.618 119.8188 119.8233 120.3579 126.4184 109.5244 124.0572 110.163 107.2811 109.6591 112.968 108.9811 107.7206 119.8302 121.4567 118.7121 119.8157 123.4304 116.7503 109.8305 112.6475 110.6068 105.5423 109.5276 108.5343 109.8479 110.3558 110.3428 109.3018 108.8924 108.0601 110.3726 107.6213 109.481 109.95 111.7041 107.5873 110.3894 109.4964 107.6916 111.6505 109.9058 107.5868 119.993 120.0201 119.9868 120.0 120.0514 119.9484 120.0032 119.9986 119.9982 109.0109 109.4357 109.4474 109.763 109.7573 109.4119 110.5736 110.5841 110.9719 106.8597 108.8666 108.8713 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 24 24 13 13 13 20 20 20 19 19 19 10 10 10 11 11 11 9 9 9 11 11 11 9 9 9 10 10 10 17 17 17 18 18 18 14 14 14 18 18 18 14 14 14 17 17 17 8 8 8 12 12 12 13 13 13 7 7 7 12 12 12 13 13 13 7 7 8 8 13 13 7 7 8 8 12 12 6 6 6 26 26 26 27 27 27 6 6 6 28 28 28 29 29 29 4 4 4 34 34 34 35 35 35 6 6 16 16 6 6 15 15 12 12 38 38 12 12 39 39 5 5 5 40 40 40 41 41 41 5 5 5 42 42 42 43 43 43 15 15 48 48 16 16 49 49 1 1 1 51 51 51 52 52 52 1 1 1 1 1 3 3 3 3 3 3 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 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 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 21 21 21 21 22 22 22 22 24 24 24 24 24 24 24 24 24 13 13 24 24 24 19 19 19 20 20 20 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 14 14 14 14 14 14 17 17 17 17 17 17 18 18 18 18 18 18 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 12 12 12 12 12 12 13 13 13 13 13 13 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 14 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 21 21 21 21 22 22 22 22 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 20 23 23 23 23 23 23 23 23 25 25 25 25 25 25 25 25 25 2 6 25 51 52 17 44 45 18 46 47 7 30 31 7 30 31 8 32 33 8 32 33 14 34 35 14 34 35 11 36 37 11 36 37 19 40 41 19 40 41 20 42 43 20 42 43 9 26 27 9 26 27 9 26 27 10 28 29 10 28 29 10 28 29 15 16 15 16 15 16 1 2 1 2 1 2 4 30 31 4 30 31 4 30 31 4 32 33 4 32 33 4 32 33 5 36 37 5 36 37 5 36 37 21 38 21 38 22 39 22 39 23 48 23 48 23 49 23 49 3 44 45 3 44 45 3 44 45 3 46 47 3 46 47 3 46 47 22 50 22 50 21 50 21 50 53 54 55 53 54 55 53 54 55 -0.0103 179.9759 -179.9961 59.9495 -59.9416 59.7678 179.7571 -63.5861 -59.7282 63.5799 -179.7165 -60.1637 -179.0771 62.7764 176.9987 58.0852 -60.0613 59.5404 -65.8081 174.7012 -177.6244 57.0271 -62.4636 -178.1624 58.6876 -58.1948 58.8704 -64.2797 178.838 61.5488 -61.7893 -178.5096 -176.0185 60.6434 -56.0769 179.5235 -63.1473 58.5114 56.6479 173.9771 -64.3642 -179.4868 -58.906 60.4489 -56.6101 63.9706 -176.6744 -49.5159 69.2865 -172.508 -172.6425 -53.84 64.3654 68.4876 -172.71 -54.5045 48.6199 170.8799 -72.5633 173.9629 -63.7771 52.7797 -68.1726 54.0874 170.6442 -179.0125 0.9515 59.1854 -120.8506 -59.9897 119.9743 63.1574 -116.856 -179.783 0.2036 -59.988 119.9986 56.6113 176.6079 -67.0532 -64.1177 55.8789 172.2178 -178.4549 -58.4584 57.8806 -55.0443 70.1933 -175.2401 -179.1021 -53.8645 60.7021 66.4098 -168.3527 -53.7861 179.2542 -60.7906 58.9034 -60.3864 59.5688 179.2628 58.9263 178.8816 -61.4245 179.9877 0.3682 0.0238 -179.5956 -179.981 -0.6896 -0.0172 179.2742 -0.0226 -179.9015 179.6073 -0.2717 0.0093 179.8426 -179.3284 0.5049 -58.0283 -176.605 64.0245 -179.7078 61.7156 -57.6549 63.6312 -54.9454 -174.3159 57.9426 -64.1049 176.5888 -63.2732 174.6793 55.3729 178.8845 56.8369 -62.4694 0.0148 -179.9234 179.8938 -0.0444 -0.0082 179.93 -179.8417 0.0965 59.0693 -59.0871 179.9846 178.9214 60.7651 -60.1632 -60.7937 -178.9501 60.1216 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 329 330 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= 22155 NPrTT= 111300 LenC2= 17877 LenP2D= 54372. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 310 RedAO= T EigKep= 7.61D-04 NBF= 310 NBsUse= 310 1.00D-06 EigRej= -1.00D+00 NBFU= 310 Using GEDIIS/GDIIS optimizer. local minimum Step number 10 out of a maximum of 329 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00353 0.00398 0.00468 0.00562 0.00579 0.00680 0.00755 0.00757 0.00869 0.01018 0.01052 0.01265 0.01430 0.01676 0.01976 0.02152 0.02156 0.02156 0.02157 0.02161 0.02163 0.02175 0.02187 0.02224 0.02291 0.02364 0.03309 0.03560 0.03915 0.04176 0.04227 0.04375 0.04467 0.04503 0.04836 0.04958 0.05015 0.05144 0.05213 0.05469 0.05499 0.05584 0.05613 0.05630 0.05670 0.05763 0.05815 0.05833 0.05867 0.06286 0.06320 0.06444 0.06807 0.07186 0.07931 0.08250 0.08628 0.08892 0.09021 0.09029 0.09205 0.09229 0.09306 0.09364 0.09438 0.09631 0.10875 0.11187 0.11561 0.11664 0.12442 0.12847 0.12963 0.13259 0.13539 0.13572 0.14996 0.15481 0.15654 0.15716 0.15996 0.15998 0.16000 0.16001 0.16012 0.16025 0.16059 0.16317 0.18086 0.18411 0.19896 0.21272 0.21781 0.21993 0.22006 0.22066 0.23232 0.24646 0.24946 0.25391 0.25701 0.26504 0.27021 0.27446 0.27899 0.28432 0.28879 0.29352 0.29766 0.30655 0.31043 0.32105 0.33164 0.33716 0.33793 0.33811 0.33876 0.33935 0.33938 0.33953 0.33976 0.34002 0.34009 0.34021 0.34076 0.34110 0.34132 0.34152 0.34170 0.34214 0.34241 0.34258 0.34274 0.34361 0.34381 0.34426 0.34452 0.34533 0.34608 0.35002 0.35225 0.35259 0.35268 0.35280 0.35560 0.35671 0.36580 0.37097 0.40032 0.40183 0.41411 0.42220 0.42765 0.46429 0.46459 0.46851 0.47995 0.51453 0.91517 RFO step: Lambda=-1.03947579D-07. 1 2 0.00158494 0.00000098 0.00000046 0.00000019 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 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 2.63261 2.82826 2.37095 2.78190 2.78359 2.80688 2.81052 2.80554 2.80584 2.81143 2.81053 2.93345 2.94850 2.93396 2.92578 2.90900 2.09056 2.08545 2.91204 2.08534 2.08977 2.08972 2.12156 2.11774 2.08651 2.91743 2.11842 2.08994 2.68609 2.67761 2.11641 2.08971 2.66572 2.07200 2.67226 2.06656 2.90550 2.08799 2.11773 2.90438 2.11667 2.09115 2.08384 2.10078 2.10048 2.08372 2.67303 2.07104 2.66884 2.07131 2.07069 2.88132 2.08828 2.08837 2.08500 2.08546 2.08888 2.02546 1.90850 1.92482 1.94079 1.96773 1.97481 1.94933 1.91572 1.88229 1.97625 1.94340 1.91833 1.90507 1.83783 1.95179 1.88920 1.93117 1.88407 1.90878 1.89739 1.96648 1.92197 1.87749 1.90061 1.90733 1.88834 1.94131 1.88950 1.94616 1.90594 1.91136 1.86763 1.94607 1.93835 1.90076 1.91050 1.89575 1.87034 1.96303 1.93536 1.88731 1.93128 1.86831 1.87457 2.08094 2.13646 2.06577 2.13535 1.95515 2.19123 1.95812 1.93790 1.88588 1.93314 1.86998 1.87494 2.11066 2.08765 2.08476 2.10794 2.09995 2.07528 1.92141 1.91117 1.94020 1.90109 1.90547 1.88373 1.92165 1.94731 1.89965 1.90064 1.90955 1.88442 1.94477 1.84123 1.91341 1.93955 1.90938 1.91449 1.93984 1.91395 1.84217 1.91071 1.94122 1.91494 2.09864 2.08898 2.09556 2.10131 2.08720 2.09467 2.08198 2.10049 2.10071 1.86326 1.89119 1.88538 1.96779 1.96626 1.88699 1.93537 1.93748 1.91586 1.89210 1.89111 1.89069 -0.04388 3.04270 -3.13963 1.01962 -1.02075 1.00901 3.11571 -1.10724 -1.01237 1.10269 -3.11893 -1.04337 -3.13745 1.09574 3.04363 0.94954 -1.10045 1.01564 -1.12020 3.10731 -3.08665 1.06069 -0.99499 -2.88495 1.22528 -0.82564 1.22608 -0.94688 -2.99780 1.22333 -0.95035 -3.00230 -2.88769 1.22182 -0.83013 -3.09401 -1.00438 1.07546 0.99883 3.08846 -1.11489 3.07317 -1.09751 0.98015 -1.00516 1.10735 -3.09817 -0.92856 1.14470 -3.06110 -3.05509 -0.98183 1.09555 1.16112 -3.04881 -0.97143 0.90762 3.03330 -1.19565 3.06961 -1.08790 0.96634 -1.20614 0.91953 2.97377 3.12964 -0.00506 1.02342 -2.11128 -1.02634 2.12215 0.68454 -2.51417 2.76066 -0.43805 -1.46381 1.62067 1.02497 3.10928 -1.13409 -1.05133 1.03299 3.07280 -3.11290 -1.02859 1.01122 -0.97309 1.17868 -3.06770 -3.11081 -0.95903 1.07776 1.11298 -3.01844 -0.98164 2.86334 -1.24354 0.79636 -1.24464 0.93166 2.97157 0.79285 2.96916 -1.27412 -3.12636 0.03083 0.00862 -3.11737 3.12289 -0.02187 -0.01187 3.12655 0.00036 -3.13957 3.12638 -0.01355 0.00619 -3.13777 -3.13227 0.00695 -1.01313 -3.06116 1.10546 -3.10888 1.12628 -0.99029 1.12124 -0.92678 -3.04335 1.02288 -1.09409 3.07000 -1.11734 3.04888 0.92978 3.10988 0.99292 -1.12619 -0.00624 3.13898 3.13369 -0.00428 0.00300 3.14097 -3.13621 0.00176 1.04530 -1.05912 3.13428 3.12004 1.01562 -1.07417 -1.02144 -3.12586 1.06754 -0.00002 -0.00003 0.00005 -0.00001 0.00000 -0.00001 0.00000 -0.00002 -0.00002 -0.00001 0.00002 0.00001 -0.00004 0.00005 -0.00003 -0.00001 0.00000 -0.00002 -0.00002 0.00001 -0.00002 -0.00001 0.00001 0.00000 -0.00001 -0.00004 0.00000 0.00000 0.00003 0.00002 0.00000 0.00000 -0.00001 0.00000 -0.00002 -0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 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-0.00003 0.00000 0.00001 -0.00002 -0.00002 -0.00001 -0.00002 -0.00001 -0.00001 -0.00003 0.00000 -0.00001 0.00004 0.00000 0.00003 -0.00004 -0.00003 0.00000 0.00014 0.00007 0.00006 -0.00002 0.00016 0.00002 -0.00012 -0.00004 -0.00020 0.00023 -0.00015 0.00014 -0.00020 0.00017 -0.00034 -0.00001 -0.00011 0.00007 0.00022 0.00018 -0.00016 -0.00006 0.00011 -0.00017 0.00016 0.00014 -0.00011 -0.00002 -0.00004 0.00027 -0.00003 -0.00005 -0.00001 -0.00006 0.00005 -0.00013 0.00002 0.00015 0.00010 0.00007 -0.00015 0.00000 0.00006 -0.00009 -0.00007 0.00020 -0.00013 -0.00002 -0.00001 0.00002 0.00003 -0.00003 -0.00006 -0.00001 0.00010 -0.00002 0.00008 -0.00007 -0.00001 0.00006 -0.00017 0.00011 -0.00004 0.00002 -0.00002 -0.00009 0.00015 -0.00004 0.00001 -0.00010 -0.00002 0.00016 -0.00002 -0.00004 0.00012 -0.00008 0.00001 -0.00001 -0.00017 0.00015 0.00007 0.00001 -0.00008 -0.00007 -0.00002 0.00009 -0.00002 0.00000 0.00002 0.00003 -0.00002 -0.00002 -0.00002 0.00004 -0.00002 -0.00005 -0.00003 0.00000 0.00013 0.00006 -0.00012 -0.00004 -0.00003 -0.00003 0.00016 -0.00001 -0.00005 0.00015 -0.00003 -0.00047 -0.00058 -0.00043 -0.00025 -0.00026 -0.00012 0.00029 0.00025 0.00032 0.00001 -0.00024 -0.00014 -0.00022 -0.00047 -0.00037 -0.00028 -0.00005 -0.00023 -0.00014 0.00008 -0.00010 -0.00012 -0.00024 -0.00008 -0.00030 -0.00042 -0.00026 -0.00068 -0.00066 -0.00058 -0.00081 -0.00079 -0.00071 -0.00009 -0.00020 -0.00024 0.00008 -0.00003 -0.00007 -0.00001 0.00013 0.00002 -0.00010 0.00005 -0.00007 -0.00099 -0.00112 -0.00096 -0.00118 -0.00130 -0.00115 -0.00145 -0.00158 -0.00142 0.00078 0.00042 0.00061 0.00102 0.00066 0.00085 0.00120 0.00083 0.00103 0.00056 0.00025 0.00056 0.00025 0.00062 0.00032 0.00163 0.00144 0.00116 0.00098 0.00132 0.00114 0.00058 0.00066 0.00073 0.00075 0.00083 0.00090 0.00037 0.00045 0.00052 -0.00013 -0.00031 -0.00019 0.00018 0.00000 0.00011 0.00001 -0.00017 -0.00005 0.00057 0.00055 0.00057 0.00073 0.00071 0.00073 0.00066 0.00063 0.00066 -0.00017 -0.00019 0.00012 0.00011 0.00015 0.00015 -0.00015 -0.00015 -0.00003 0.00003 -0.00001 0.00005 0.00008 0.00006 0.00008 0.00006 0.00006 0.00009 0.00003 0.00010 0.00014 0.00008 0.00011 0.00014 0.00008 -0.00009 -0.00010 -0.00015 -0.00009 -0.00009 -0.00015 -0.00012 -0.00013 -0.00018 -0.00005 0.00007 -0.00010 0.00001 0.00002 -0.00010 0.00004 -0.00007 0.00025 0.00010 0.00020 0.00026 0.00011 0.00021 0.00025 0.00010 0.00020 2.63258 2.82818 2.37103 2.78189 2.78360 2.80693 2.81055 2.80551 2.80582 2.81142 2.81061 2.93354 2.94832 2.93403 2.92576 2.90897 2.09054 2.08539 2.91205 2.08535 2.08973 2.08968 2.12161 2.11771 2.08649 2.91725 2.11843 2.08995 2.68616 2.67763 2.11644 2.08973 2.66570 2.07201 2.67221 2.06656 2.90549 2.08800 2.11771 2.90434 2.11666 2.09116 2.08382 2.10076 2.10047 2.08370 2.67302 2.07102 2.66881 2.07131 2.07068 2.88135 2.08828 2.08840 2.08496 2.08543 2.08888 2.02560 1.90856 1.92488 1.94077 1.96789 1.97483 1.94921 1.91568 1.88209 1.97647 1.94325 1.91847 1.90487 1.83800 1.95145 1.88919 1.93107 1.88414 1.90900 1.89758 1.96632 1.92191 1.87760 1.90045 1.90749 1.88848 1.94120 1.88948 1.94612 1.90620 1.91132 1.86757 1.94606 1.93829 1.90080 1.91037 1.89577 1.87049 1.96312 1.93543 1.88716 1.93128 1.86838 1.87448 2.08086 2.13667 2.06563 2.13533 1.95514 2.19125 1.95815 1.93787 1.88581 1.93313 1.87008 1.87492 2.11075 2.08758 2.08475 2.10800 2.09978 2.07540 1.92137 1.91120 1.94018 1.90100 1.90562 1.88370 1.92166 1.94722 1.89963 1.90081 1.90953 1.88438 1.94489 1.84115 1.91342 1.93954 1.90920 1.91464 1.93991 1.91396 1.84209 1.91063 1.94121 1.91503 2.09862 2.08899 2.09558 2.10135 2.08718 2.09465 2.08196 2.10053 2.10069 1.86320 1.89117 1.88538 1.96792 1.96632 1.88688 1.93534 1.93745 1.91583 1.89225 1.89110 1.89064 -0.04373 3.04267 -3.14011 1.01904 -1.02118 1.00875 3.11545 -1.10736 -1.01208 1.10294 -3.11862 -1.04336 -3.13769 1.09560 3.04340 0.94908 -1.10082 1.01537 -1.12025 3.10707 -3.08680 1.06077 -0.99509 -2.88507 1.22504 -0.82572 1.22578 -0.94730 -2.99806 1.22265 -0.95101 -3.00288 -2.88849 1.22103 -0.83084 -3.09410 -1.00458 1.07521 0.99891 3.08843 -1.11496 3.07315 -1.09738 0.98017 -1.00526 1.10739 -3.09824 -0.92955 1.14358 -3.06207 -3.05627 -0.98314 1.09441 1.15967 -3.05039 -0.97285 0.90841 3.03371 -1.19504 3.07064 -1.08724 0.96719 -1.20494 0.92037 2.97480 3.13021 -0.00480 1.02398 -2.11103 -1.02571 2.12246 0.68617 -2.51273 2.76182 -0.43707 -1.46248 1.62180 1.02555 3.10994 -1.13336 -1.05057 1.03382 3.07370 -3.11253 -1.02814 1.01174 -0.97322 1.17838 -3.06790 -3.11063 -0.95904 1.07788 1.11299 -3.01860 -0.98169 2.86391 -1.24299 0.79693 -1.24391 0.93237 2.97230 0.79351 2.96979 -1.27347 -3.12653 0.03064 0.00874 -3.11727 3.12305 -0.02172 -0.01202 3.12640 0.00034 -3.13954 3.12638 -0.01350 0.00627 -3.13772 -3.13219 0.00701 -1.01308 -3.06107 1.10549 -3.10878 1.12642 -0.99021 1.12135 -0.92664 -3.04327 1.02278 -1.09419 3.06984 -1.11743 3.04878 0.92963 3.10976 0.99279 -1.12637 -0.00629 3.13905 3.13358 -0.00426 0.00302 3.14087 -3.13616 0.00169 1.04555 -1.05902 3.13448 3.12030 1.01573 -1.07396 -1.02119 -3.12576 1.06774 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000057 0.000011 0.006919 0.001585 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.435247e-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 4 4 5 5 5 6 6 6 6 7 7 7 8 8 8 9 9 10 10 11 11 11 12 12 14 14 15 15 16 16 17 17 17 18 18 18 19 19 20 20 21 21 22 22 23 24 24 24 25 25 25 13 24 13 19 20 9 10 11 14 17 18 7 8 12 13 9 26 27 10 28 29 30 31 32 33 14 34 35 15 16 36 37 21 38 22 39 19 40 41 20 42 43 44 45 46 47 23 48 23 49 50 25 51 52 53 54 55 1.3931 1.4967 1.2547 1.4721 1.473 1.4853 1.4873 1.4846 1.4848 1.4877 1.4873 1.5523 1.5603 1.5526 1.5483 1.5394 1.1063 1.1036 1.541 1.1035 1.1059 1.1058 1.1227 1.1207 1.1041 1.5438 1.121 1.1059 1.4214 1.4169 1.12 1.1058 1.4106 1.0965 1.4141 1.0936 1.5375 1.1049 1.1207 1.5369 1.1201 1.1066 1.1027 1.1117 1.1115 1.1027 1.4145 1.0959 1.4123 1.0961 1.0958 1.5247 1.1051 1.1051 1.1033 1.1036 1.1054 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 13 19 9 9 10 14 14 17 7 7 7 8 8 12 6 6 6 9 9 26 6 6 6 10 10 28 4 4 4 7 7 30 4 4 4 8 8 32 4 4 4 14 14 34 6 6 15 1 1 2 5 5 5 11 11 36 12 12 21 12 12 22 5 5 5 19 19 40 5 5 5 20 20 42 3 3 3 17 17 44 3 3 3 18 18 46 15 15 23 16 16 23 21 21 22 1 1 1 25 25 51 24 24 24 53 53 54 1 3 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 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 24 24 24 25 25 25 25 25 25 24 20 10 11 11 17 18 18 8 12 13 12 13 13 9 26 27 26 27 27 10 28 29 28 29 29 7 30 31 30 31 31 8 32 33 32 33 33 14 34 35 34 35 35 15 16 16 2 6 6 11 36 37 36 37 37 21 38 38 22 39 39 19 40 41 40 41 41 20 42 43 42 43 43 17 44 45 44 45 45 18 46 47 46 47 47 23 48 48 23 49 49 22 50 50 25 51 52 51 52 52 53 54 55 54 55 55 116.0503 109.3488 110.2839 111.1989 112.7429 113.148 111.6882 109.7626 107.8474 113.2305 111.3486 109.912 109.1524 105.2996 111.8293 108.243 110.6481 107.9494 109.3652 108.7126 112.671 110.1209 107.5724 108.8972 109.2819 108.194 111.2289 108.2605 111.5066 109.2021 109.5126 107.007 111.5017 111.0592 108.9053 109.4637 108.6186 107.1627 112.4731 110.8878 108.1351 110.654 107.0465 107.4051 119.2288 122.4104 118.3596 122.3465 112.022 125.548 112.192 111.0334 108.0529 110.7609 107.1419 107.4263 120.9321 119.6138 119.4481 120.7763 120.3185 118.905 110.0887 109.5022 111.1654 108.9243 109.1754 107.9299 110.1026 111.5727 108.8417 108.8989 109.4093 107.969 111.4269 105.4949 109.6302 111.1282 109.3993 109.6922 111.1445 109.6615 105.5485 109.4755 111.2239 109.718 120.2432 119.6899 120.0668 120.3965 119.5878 120.0156 119.2887 120.349 120.362 106.7568 108.3573 108.0244 112.7462 112.6583 108.1167 110.8887 111.0095 109.7708 108.4091 108.3525 108.3285 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 24 24 13 13 13 20 20 20 19 19 19 10 10 10 11 11 11 9 9 9 11 11 11 9 9 9 10 10 10 17 17 17 18 18 18 14 14 14 18 18 18 14 14 14 17 17 17 8 8 8 12 12 12 13 13 13 7 7 7 12 12 12 13 13 13 7 7 8 8 13 13 7 7 8 8 12 12 6 6 6 26 26 26 27 27 27 6 6 6 28 28 28 29 29 29 4 4 4 34 34 34 35 35 35 6 6 16 16 6 6 15 15 12 12 38 38 12 12 39 39 5 5 5 40 40 40 41 41 41 5 5 5 42 42 42 43 43 43 15 15 48 48 16 16 49 49 1 1 1 51 51 51 52 52 1 1 1 1 1 3 3 3 3 3 3 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 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 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 21 21 21 21 22 22 22 22 24 24 24 24 24 24 24 24 13 13 24 24 24 19 19 19 20 20 20 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 14 14 14 14 14 14 17 17 17 17 17 17 18 18 18 18 18 18 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 12 12 12 12 12 12 13 13 13 13 13 13 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 14 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 21 21 21 21 22 22 22 22 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 20 23 23 23 23 23 23 23 23 25 25 25 25 25 25 25 25 2 6 25 51 52 17 44 45 18 46 47 7 30 31 7 30 31 8 32 33 8 32 33 14 34 35 14 34 35 11 36 37 11 36 37 19 40 41 19 40 41 20 42 43 20 42 43 9 26 27 9 26 27 9 26 27 10 28 29 10 28 29 10 28 29 15 16 15 16 15 16 1 2 1 2 1 2 4 30 31 4 30 31 4 30 31 4 32 33 4 32 33 4 32 33 5 36 37 5 36 37 5 36 37 21 38 21 38 22 39 22 39 23 48 23 48 23 49 23 49 3 44 45 3 44 45 3 44 45 3 46 47 3 46 47 3 46 47 22 50 22 50 21 50 21 50 53 54 55 53 54 55 53 54 -2.5141 174.3341 -179.8877 58.4199 -58.4847 57.8119 178.5169 -63.4401 -58.0045 63.1795 -178.7017 -59.7806 -179.7626 62.7815 174.3869 54.4049 -63.051 58.1921 -64.1826 178.0355 -176.8521 60.7732 -57.0088 -165.2954 70.2034 -47.306 70.2492 -54.252 -171.7614 70.0917 -54.4509 -172.0191 -165.4522 70.0053 -47.563 -177.2739 -57.5467 61.6191 57.2285 176.9556 -63.8786 176.0795 -62.8829 56.1587 -57.5913 63.4464 -177.5121 -53.2026 65.5862 -175.3884 -175.0437 -56.2549 62.7706 66.5272 -174.6841 -55.6586 52.0031 173.7952 -68.5057 175.8758 -62.3321 55.3671 -69.1068 52.6853 170.3845 179.3154 -0.2898 58.6376 -120.9676 -58.8048 121.59 39.2215 -144.0513 158.1744 -25.0984 -83.8699 92.8573 58.7262 178.1485 -64.9788 -60.2365 59.1858 176.0585 -178.3562 -58.9339 57.9388 -55.7539 67.5336 -175.7665 -178.2362 -54.9486 61.7513 63.7688 -172.9436 -56.2437 164.0572 -71.2496 45.6282 -71.3129 53.3804 170.2581 45.4271 170.1203 -73.0019 -179.1273 1.7664 0.4939 -178.6124 178.9285 -1.2533 -0.6799 179.1383 0.0209 -179.884 179.1286 -0.7763 0.3548 -179.7812 -179.466 0.398 -58.0483 -175.3916 63.3381 -178.1257 64.531 -56.7392 64.2425 -53.1008 -174.3711 58.6065 -62.6866 175.8979 -64.0191 174.6878 53.2723 178.1829 56.8899 -64.5257 -0.3574 179.8503 179.5472 -0.2452 0.172 179.9643 -179.6914 0.1009 59.8912 -60.6831 179.5808 178.765 58.1907 -61.5454 -58.5243 -179.0986 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 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0.01441 -0.01586 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 H 1S 2S 27 H 1S 2S 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 2.7511 -0.7851 -1.3608 3.1681 -159.3934 -140.6909 -149.9840 -6.9100 5.1137 4.6880 -9.3706 9.3319 0.0388 -6.9100 5.1137 4.6880 271.4283 -33.7560 -4.3003 10.7598 53.3987 -39.2853 44.8849 16.3401 -0.0182 -12.4215 -16545.4976 -2282.7172 -882.2826 -146.5651 522.8331 -92.3052 -35.5421 27.9930 -2.1174 -2597.7593 -2697.9702 -561.4377 26.8315 -4.3140 65.4062 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 316.2255999999998 AuxInfo=1/0/N:25,24,23,21,22,15,16,7,8,9,10,11,14,17,18,19,20,12,13,6,4,5,2,3,1/E:(4,5)(6,7)(8,9)(10,11)(14,15)(16,17)/CRV:3.3,4.3,5.3,6.3,7.3,18.3,19.3,23.1/rA:55OO1ONNCCCCCCC3C3CC3C3CCCCC3C3C3CCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s6;s4s7;s4s8;s4;s6;s1s2s6;s5s11;s12;s12;s5;s5;s3s17;s3s18;s15;s16;s21s22;s1;s24;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s14;s14;s15;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s22;s23;s24;s24;s25;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4181248 0.0790063 0.0717372 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= 288 288 288 290 290 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 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= 22155 NPrTT= 111300 LenC2= 17633 LenP2D= 53346. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 310 RedAO= T EigKep= 8.38D-04 NBF= 310 NBsUse= 310 1.00D-06 EigRej= -1.00D+00 NBFU= 310 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= 288 289 289 289 289 MxSgAt= 55 MxSgA2= 55. 1 Closed 1 0 1 -1113.31875706643 -1113.39329202638 -0.074534959955 -1113.63797530198 -0.244683275599 -1112.43839813750 1.199577164487 -1113.63293138560 -1.194533248109 -1113.76955132575 -0.136619940150 -1113.77007588777 -0.000524562016 -1113.77051317715 -0.000437289379 -1113.77057229418 -0.000059117031 -1113.77060305097 -0.000030756793 -1113.77060211087 0.000000940104 -1113.77060367189 -0.000001561017 -1113.77060370960 -0.000000037711 -1113.77060379471 -0.000000085112 -1113.77060379810 -0.000000003387 -1113.77060379828 -0.000000000184 -1113.77060379825 0.000000000029 -1113.77060380 17 1.109880678120e+03 -7.106735724504e+03 2.627794584269e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=1177236375. IVT= 311300 IEndB= 311300 NGot= 4160749568 MDV= 2998553154 LenX= 2998553154 LenY= 2998456613 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= 48205 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.08235993e+00 -3.08899112e-01 -5.35395557e-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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.006100905 0.004727999 -0.012342106 -0.015112139 -0.026654496 0.035544015 -0.023954634 -0.006986216 0.022670213 0.000606178 0.009460535 -0.006457958 -0.003596904 -0.000916302 -0.013503962 -0.004265276 0.009127413 -0.001771883 -0.000874409 0.003348904 -0.007415984 0.001411438 -0.002182493 -0.000354128 0.008762129 0.009383534 -0.000994517 0.012916085 0.013754349 0.005234293 0.005835270 0.012639046 -0.000694345 -0.026518546 -0.010451511 -0.012373426 0.004330088 0.031460890 -0.020813206 -0.007406496 -0.004521336 -0.010450892 0.003094787 0.000965901 0.011596306 0.008302951 0.004705126 -0.010595058 -0.013286977 -0.007230037 -0.010410825 -0.006016832 -0.000689341 -0.010731979 0.007844424 -0.009289299 0.001842263 0.000415799 0.015431195 0.000063311 0.003561433 0.000800249 0.009720558 0.006075029 0.003716295 -0.006142064 0.012874684 0.006523065 -0.000094571 0.009068435 -0.029064437 0.005786491 0.003237707 0.005591865 -0.006505398 0.000450699 0.005873598 0.000895660 0.005410128 -0.003269255 0.000464027 0.002945207 -0.002751486 0.004277244 0.000858014 0.002948104 -0.004727084 -0.003726194 0.000376451 -0.005017834 -0.001209579 -0.015419412 0.005699513 0.000941262 -0.011783996 0.006114391 -0.008371070 0.002998915 -0.000947115 -0.006047360 -0.013572121 0.006352862 -0.002199904 0.000822675 -0.004768976 0.008789693 0.000578810 0.013185397 0.001237461 0.004080746 -0.002736979 -0.005139171 -0.002915408 0.004576498 -0.006639689 -0.003230754 -0.003232465 0.007883873 -0.000826818 -0.003917637 0.003034595 -0.001825988 0.014061084 0.000773878 0.002705346 0.014525998 0.003176591 0.005400114 -0.003812957 -0.002574699 -0.003969252 0.004991709 0.002142130 0.000116385 -0.011223048 0.001546928 0.001305272 -0.011074386 -0.004558267 0.001560226 0.004932889 0.002869275 0.000914823 0.006045292 0.003186761 0.002020095 -0.005562690 0.006229841 0.003012443 0.000552356 -0.006891779 -0.002710220 0.003874133 -0.001865366 -0.000077057 0.007843337 0.005944590 0.002053976 0.001270915 -0.002201970 -0.002038824 -0.005986141 0.000598991 -0.006028287 0.002538862 0.035544015 0.008801462 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1113.79896442419 -1113.79906575387 -0.000101329689 -1113.79894945236 0.000116301519 -1113.79894006630 0.000009386055 -1113.79895115641 -0.000011090107 -1113.79895120113 -0.000000044718 -1113.79895134047 -0.000000139346 -1113.79895134947 -0.000000008995 -1113.79895134978 -0.000000000312 -1113.79895134988 -0.000000000098 -1113.79895135 10 1.108209172282e+03 -7.008836618834e+03 2.579941505614e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=1177236375. IVT= 311300 IEndB= 311300 NGot= 4160749568 MDV= 2998553154 LenX= 2998553154 LenY= 2998456613 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= 48205 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.804537 -18.759138 -18.754191 -13.991473 -13.985842 -10.025021 -9.957589 -9.935552 -9.935062 -9.933706 -9.919604 -9.918356 -9.918058 -9.916525 -9.915743 -9.914430 -9.912485 -9.906693 -9.906093 -9.905792 -9.904706 -9.902288 -9.897652 -9.894927 -9.893573 -1.006775 -0.927957 -0.927621 -0.844423 -0.832540 -0.783516 -0.745863 -0.703497 -0.694779 -0.686281 -0.680951 -0.672823 -0.661760 -0.621255 -0.595691 -0.582335 -0.577491 -0.565248 -0.543754 -0.534528 -0.528669 -0.513754 -0.498639 -0.489189 -0.469393 -0.450926 -0.438778 -0.432998 -0.424244 -0.421333 -0.416287 -0.414648 -0.410004 -0.405715 -0.400599 -0.397955 -0.389404 -0.387634 -0.378419 -0.374345 -0.369868 -0.361275 -0.358371 -0.354959 -0.350301 -0.345946 -0.341920 -0.336614 -0.325757 -0.323439 -0.317268 -0.314559 -0.311395 -0.310407 -0.306445 -0.304216 -0.299820 -0.295130 -0.288715 -0.277252 -0.270418 -0.256277 -0.252477 -0.230026 -0.225620 -0.215488 -0.199095 -0.170031 -0.160273 -0.054611 -0.038619 -0.027036 0.048463 0.052448 0.073046 0.081076 0.082400 0.086887 0.093659 0.096574 0.102575 0.103762 0.107845 0.112145 0.117737 0.120571 0.122923 0.131010 0.131824 0.132438 0.135045 0.136951 0.139474 0.145349 0.148376 0.153598 0.155617 0.158965 0.160698 0.164257 0.169118 0.170922 0.173368 0.177121 0.178205 0.183308 0.186439 0.187560 0.192339 0.193989 0.200062 0.201427 0.206913 0.208588 0.210208 0.213195 0.220728 0.225225 0.232248 0.233153 0.241096 0.244321 0.246076 0.254633 0.258178 0.262479 0.266807 0.270190 0.276184 0.280644 0.284522 0.290298 0.299950 0.300960 0.304626 0.308978 0.314574 0.322803 0.325907 0.328745 0.335968 0.340610 0.344974 0.353893 0.356970 0.359259 0.363418 0.366975 0.369894 0.376806 0.378716 0.383978 0.387288 0.389469 0.401016 0.406858 0.408019 0.411359 0.425156 0.425696 0.430002 0.442527 0.445777 0.452300 0.455529 0.459892 0.468440 0.470241 0.483225 0.485959 0.493517 0.502106 0.506919 0.515901 0.523598 0.540440 0.568089 0.573875 0.580260 0.585474 0.595034 0.616768 0.621060 0.626628 0.636047 0.651638 0.670002 0.675674 0.707435 0.715377 0.728001 0.750668 0.763184 0.778635 0.791088 0.797717 0.822090 0.834957 0.853712 0.856816 0.865794 0.873746 0.881275 0.889825 0.906545 0.909876 0.914238 0.924156 0.929485 0.944563 0.952671 0.958805 0.964048 0.979409 0.982459 0.985455 0.990364 1.000658 1.019719 1.023203 1.029680 1.053894 1.056376 1.059617 1.064019 1.071839 1.084588 1.089577 1.104917 1.114500 1.120950 1.127880 1.136966 1.141651 1.147212 1.156885 1.178420 1.186781 1.190244 1.199660 1.226310 1.229153 1.250539 1.268426 1.271788 1.286642 1.301924 1.332149 1.364540 1.383326 1.417401 1.462578 1.485733 1.502301 1.546543 1.554789 1.640253 1.712036 1.738102 1.821119 22.330929 22.473607 22.482060 22.494310 22.537727 22.556553 22.560895 22.571698 22.592290 22.605507 22.614188 22.616583 22.647606 22.654740 22.664704 22.677196 22.688650 22.715741 22.747428 22.786581 31.545497 31.566604 41.527194 41.528877 41.592867 29.115188 29.116473 29.118347 22.049424 22.048896 15.955789 15.959604 15.958474 15.958440 15.956993 15.954595 15.957443 15.957312 15.957467 15.957695 15.957475 15.957361 15.955325 15.955463 15.956175 15.954374 15.954101 15.956565 15.955809 15.956192 2.479807 2.811716 2.391981 1.704391 1.797142 1.478201 1.486590 1.523304 1.497247 1.498643 1.481483 1.588874 1.630477 1.636812 1.632753 1.543212 1.466941 1.476355 1.470254 1.525118 1.552732 1.440969 1.316152 1.514533 0.993505 1.134990 1.159046 1.203176 1.365231 1.212493 1.279309 1.383778 1.179900 1.541194 1.326305 1.520074 1.304796 1.297593 1.253424 1.212094 1.292615 1.450879 1.256131 1.388717 1.274593 1.267944 1.546726 1.222283 1.268843 1.115178 1.298364 1.389225 1.244301 1.336440 1.306447 1.540093 1.320954 1.641719 1.386332 1.578605 1.482494 2.227922 2.025860 1.908460 1.172151 1.688227 2.221901 1.662427 1.695182 1.998801 1.390306 1.760027 2.049036 1.929812 1.332074 1.311147 1.121852 1.326138 1.434463 1.193374 1.274946 1.219294 1.323973 1.526924 1.234391 1.321509 1.320144 1.284923 1.233042 1.366339 1.414768 1.322561 1.235353 1.110477 1.286120 1.389684 1.200241 1.217547 1.501528 1.222184 1.407478 1.405555 1.347408 1.367354 1.432306 1.226893 1.493765 1.290533 1.389232 1.413350 1.425120 1.519424 1.351798 1.250231 1.219225 1.387871 1.549300 1.190726 1.401951 1.562632 1.669990 1.773383 1.534308 1.538053 1.389490 1.355576 1.652360 1.479896 1.539694 1.544337 1.427951 1.455300 1.541561 1.609954 1.659590 1.723839 1.683350 1.675590 1.926207 1.875091 2.082124 1.659001 1.700788 1.867856 1.698691 1.732304 1.696150 1.790634 1.706716 1.896084 2.042866 2.153461 1.948480 1.965950 1.968070 1.918128 1.866086 2.126354 2.049794 2.224393 2.218896 2.304473 2.046464 1.913569 2.075766 1.797999 2.411488 1.960314 1.881268 2.024121 2.017089 2.443342 2.169934 2.309148 2.349323 2.044973 2.004973 2.091053 2.114480 2.139322 2.057421 2.607214 2.161649 2.562767 2.174554 2.023711 2.047668 2.092635 2.249652 2.823052 2.333089 2.465789 2.463431 2.444200 2.441433 2.509365 2.526353 2.582969 2.712121 2.803916 2.877876 2.680915 2.818196 2.889662 2.922824 2.823118 2.835768 2.917481 2.972706 2.700913 2.814413 3.011523 2.783228 2.866371 2.803441 2.871471 2.947045 3.040810 2.897033 2.856651 2.759170 2.830265 2.813449 2.885744 2.603373 2.747787 2.648426 2.790052 2.649155 2.644259 2.632031 2.785639 2.846639 2.647186 2.763524 2.746775 2.669200 2.709951 2.709518 2.703642 2.744622 2.792062 2.844604 2.788569 2.743531 2.725150 2.809422 2.823214 2.912619 3.193162 3.338813 3.210257 2.945163 3.005657 3.211828 3.774181 3.888667 5.169894 5.116757 5.454233 57.406708 57.402744 57.401786 57.405259 57.403724 57.411840 57.406984 57.407068 57.392479 57.411331 57.391728 57.383256 57.389051 57.390168 57.397743 57.385035 57.395569 57.392671 57.399359 57.382036 80.071933 80.071920 105.847484 105.847535 105.837087 1.108209172282D+03 PT6400.400S Sun Jun 4 07:50:28 2017 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 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 H 1S|2S|27 H 1S|2S|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 1.13231 0.85929 0.94718 0.88763 1.18347 1.05263 1.22060 0.35372 0.19017 0.40434 1.13246 0.85918 0.97236 0.84277 1.08802 1.26728 1.04942 0.34100 0.39186 0.26262 1.13229 0.85948 0.94196 0.87963 1.24045 0.97814 1.23193 0.40974 0.14416 0.40616 1.15936 0.83083 0.83032 0.75768 0.90816 1.16436 0.95830 0.04181 0.31854 0.06022 1.15936 0.83086 0.82986 0.75494 0.92308 0.90199 1.20263 0.07389 0.02406 0.36292 1.17426 0.81371 0.71927 0.60540 0.88213 0.85222 0.88563 -0.01348 -0.00710 -0.03745 1.17423 0.81406 0.71870 0.68388 0.88475 0.93452 0.86349 0.11076 0.19198 0.15298 1.17425 0.81407 0.72077 0.66096 0.85627 0.90224 0.91720 0.06970 0.19954 0.18871 1.17427 0.81409 0.72805 0.64757 0.85899 0.88141 0.91616 0.06962 0.16822 0.17978 1.17424 0.81412 0.72777 0.64987 0.89818 0.95552 0.81497 0.10445 0.21793 0.07407 1.17427 0.81410 0.73390 0.62409 0.81044 0.90922 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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 H 1S|2S|27 H 1S|2S|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 1.13241 0.85923 0.95084 0.90414 1.21082 1.01943 1.18317 0.41852 0.20448 0.38162 1.13252 0.85914 0.97273 0.86512 1.05668 1.26466 1.05879 0.38985 0.41864 0.22953 1.13243 0.85935 0.95009 0.90139 1.16673 0.96341 1.27037 0.39620 0.16979 0.43681 1.15943 0.83081 0.83193 0.76990 0.89357 1.16494 0.94369 0.04937 0.34658 0.06993 1.15943 0.83085 0.83168 0.76304 0.89361 0.90344 1.20376 0.06808 0.05418 0.38456 1.17433 0.81376 0.71862 0.61823 0.86775 0.83458 0.88923 -0.00987 0.00781 -0.03778 1.17425 0.81410 0.71889 0.68348 0.88096 0.92650 0.86687 0.10077 0.16020 0.15468 1.17428 0.81410 0.72183 0.66104 0.85372 0.89765 0.91249 0.05940 0.18902 0.18339 1.17433 0.81411 0.72733 0.66042 0.85576 0.87913 0.89473 0.08722 0.17029 0.16686 1.17431 0.81414 0.72743 0.66062 0.89044 0.93445 0.81136 0.09593 0.20650 0.08842 1.17434 0.81414 0.73246 0.62583 0.80282 0.88609 0.94119 0.02768 0.15197 0.19751 1.17442 0.81379 0.75158 0.43844 0.85838 0.79148 0.92116 -0.06802 0.13465 -0.23955 1.17467 0.81375 0.80128 0.31429 0.72482 0.86504 0.83185 0.17678 0.05657 0.06531 1.17434 0.81414 0.73251 0.62986 0.79668 0.91248 0.91908 0.02737 0.14939 0.21447 1.17436 0.81401 0.75109 0.55404 0.88480 0.80414 0.93096 0.08166 0.19461 0.17844 1.17437 0.81400 0.74999 0.57364 0.88390 0.80161 0.93203 0.08427 0.18294 0.20721 1.17432 0.81419 0.73318 0.61289 0.89522 0.84604 0.89691 0.07555 0.11304 0.17233 1.17433 0.81419 0.73385 0.60658 0.85354 0.85090 0.92970 0.05505 0.12839 0.19960 1.17441 0.81415 0.74385 0.61720 0.82350 0.81258 0.95032 0.08676 0.11514 0.18842 1.17441 0.81414 0.74396 0.61538 0.89584 0.78887 0.90117 0.12713 0.09873 0.16005 1.17441 0.81411 0.75351 0.53959 0.88169 0.79467 0.92926 0.09017 0.18311 0.10172 1.17441 0.81409 0.75315 0.53729 0.87778 0.79803 0.92888 0.08439 0.20460 0.07679 1.17442 0.81415 0.75503 0.53800 0.89315 0.80156 0.90846 0.16738 0.21627 -0.02676 1.17444 0.81420 0.75038 0.60166 0.94376 0.71511 0.91540 0.16718 0.04867 0.09420 1.17422 0.81436 0.72605 0.68301 0.92735 0.90837 0.88511 0.21830 0.18646 0.15273 0.51179 0.27797 0.51139 0.26583 0.51250 0.26405 0.51139 0.26372 0.51675 0.26814 0.51094 0.29991 0.50996 0.28401 0.51863 0.27006 0.51334 0.30666 0.51332 0.26199 0.51338 0.29927 0.51288 0.26167 0.51445 0.23122 0.51941 0.22902 0.51564 0.27234 0.50880 0.30290 0.50934 0.30151 0.51383 0.27335 0.51589 0.27057 0.51205 0.29685 0.51210 0.29550 0.51594 0.27104 0.51625 0.25809 0.51636 0.25966 0.51598 0.25534 0.51298 0.25951 0.51278 0.25820 0.50847 0.25795 0.50886 0.26374 0.50726 0.28042 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 H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.264670 -0.247657 -0.246568 -0.060143 -0.092619 0.123337 -0.480700 -0.466922 -0.430181 -0.403609 -0.354026 0.423671 0.175633 -0.370314 -0.368134 -0.403948 -0.333674 -0.346143 -0.326320 -0.319670 -0.262223 -0.249406 -0.241653 -0.224989 -0.675941 0.210241 0.222782 0.223450 0.224895 0.215112 0.189153 0.206028 0.211318 0.179998 0.224694 0.187353 0.225451 0.254333 0.251567 0.212026 0.188294 0.189153 0.212820 0.213536 0.191097 0.192399 0.213028 0.225658 0.223975 0.228681 0.227516 0.229012 0.233585 0.227396 0.212316 0.00000 9.81691560e-01 -3.63150269e-01 -5.65818825e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.4952 -0.9230 -1.4382 3.0243 -165.2984 -138.3683 -151.2030 -3.6606 -0.2571 2.4170 -13.6751 13.2549 0.4202 -3.6606 -0.2571 2.4170 339.6308 -49.2563 -12.2802 11.5780 42.0736 -26.7643 17.7812 18.5943 -4.7335 4.6679 -18166.1478 -2542.9066 -931.2352 -108.9049 215.5833 -239.7790 -66.6723 -134.9165 -22.5021 -2679.2225 -2763.8296 -610.2566 -51.9556 -56.2692 45.3831 0 -1113.7989513 9.188E-9 1.671E-5 -10.1671294,9.8547088,0.3124205,-2.7216011,-0.1911679,1.7969463 C01 [X(C20H30N2O3)] 0.9816916 -0.3631503 -0.5658188 @ 0.000011176 -0.000004091 0.000022471 -0.000012291 0.000006613 0.000050278 -0.000009447 -0.000011172 -0.000010493 -0.000002608 -0.000018476 0.000005445 0.000016818 -0.000018562 0.000002828 -0.000004262 -0.000009690 0.000038866 -0.000036115 -0.000005133 -0.000050452 0.000011075 0.000016199 -0.000032694 0.000017620 0.000005892 -0.000015518 -0.000010653 0.000004047 0.000016202 -0.000013842 0.000036417 0.000032929 -0.000028888 0.000004435 -0.000026479 -0.000045139 -0.000015543 -0.000087298 0.000012134 -0.000033363 -0.000024017 0.000037150 0.000004405 0.000009841 0.000064462 0.000030427 -0.000008903 0.000002453 0.000008315 0.000005622 -0.000033213 0.000016281 0.000017997 -0.000008790 -0.000003083 -0.000003060 0.000005906 0.000003709 -0.000004893 -0.000002262 -0.000002139 0.000003783 -0.000011458 -0.000009497 0.000012747 -0.000004703 0.000005163 -0.000003056 -0.000009105 0.000003064 -0.000022043 0.000002941 0.000015254 -0.000040826 -0.000008310 0.000003947 0.000021113 0.000003041 0.000011818 0.000021246 0.000004262 -0.000014326 0.000008606 -0.000000189 -0.000016887 0.000002376 -0.000008955 -0.000010620 0.000014731 -0.000001022 -0.000011246 0.000008366 0.000015157 -0.000004115 -0.000013068 0.000014467 0.000000016 0.000003651 -0.000009667 -0.000006555 -0.000012266 0.000011708 -0.000001220 0.000000392 -0.000000545 0.000006640 0.000005375 -0.000010685 0.000004875 0.000000784 -0.000001924 -0.000002598 -0.000003447 -0.000001934 -0.000006162 0.000012618 -0.000000829 -0.000006503 -0.000000306 0.000012226 -0.000000578 -0.000010834 0.000015988 -0.000002955 -0.000002644 0.000002684 0.000003452 0.000003634 0.000000188 0.000012770 0.000008041 0.000011806 0.000010432 0.000008875 0.000005103 0.000001796 0.000010870 0.000003949 -0.000007164 0.000014014 -0.000000955 -0.000003797 -0.000004647 -0.000000305 0.000002784 0.000001675 0.000000536 -0.000004042 -0.000005098 0.000002590 0.000011424 0.000008591 0.000000129 0.000004130 0.000003826 -0.000000805 -0.000005300 0.000006954 -0.000000552 -0.000004331 0.000004293 -0.000006119 0.000004842 -0.000006996 316.2255999999998 AuxInfo=1/0/N:25,24,23,21,22,15,16,7,8,9,10,11,14,17,18,19,20,12,13,6,4,5,2,3,1/E:(4,5)(6,7)(8,9)(10,11)(14,15)(16,17)/CRV:3.3,4.3,5.3,6.3,7.3,18.3,19.3,23.1/rA:55OO1ONNCCCCCCC3C3CC3C3CCCCC3C3C3CCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s6;s4s7;s4s8;s4;s6;s1s2s6;s5s11;s12;s12;s5;s5;s3s17;s3s18;s15;s16;s21s22;s1;s24;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s14;s14;s15;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s22;s23;s24;s24;s25;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2132 CBGUSER 000061121 EM64L-G09RevD.01 4-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 159 C1[X(C20H30N2O3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 316.2255999999998 0 1 AuxInfo=1/0/N:25,24,23,21,22,15,16,7,8,9,10,11,14,17,18,19,20,12,13,6,4,5,2,3,1/E:(4,5)(6,7)(8,9)(10,11)(14,15)(16,17)/CRV:3.3,4.3,5.3,6.3,7.3,18.3,19.3,23.1/rA:55OO1ONNCCCCCCC3C3CC3C3CCCCC3C3C3CCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s6;s4s7;s4s8;s4;s6;s1s2s6;s5s11;s12;s12;s5;s5;s3s17;s3s18;s15;s16;s21s22;s1;s24;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s14;s14;s15;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s22;s23;s24;s24;s25;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-32172.inp" -scrdir="/scratch/" chk=000061121-Freq.chk nprocshared=8 mem=31GB #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 000061121 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000176 0.000044 0.087722 0.023334 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -9.054143e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2206.8869987945 310 720 310 94 94 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 C20H30N2O3 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 0 316.2255999999998 AuxInfo=1/0/N:25,24,23,21,22,15,16,7,8,9,10,11,14,17,18,19,20,12,13,6,4,5,2,3,1/E:(4,5)(6,7)(8,9)(10,11)(14,15)(16,17)/CRV:3.3,4.3,5.3,6.3,7.3,18.3,19.3,23.1/rA:55OO1ONNCCCCCCC3C3CC3C3CCCCC3C3C3CCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s6;s4s7;s4s8;s4;s6;s1s2s6;s5s11;s12;s12;s5;s5;s3s17;s3s18;s15;s16;s21s22;s1;s24;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s14;s14;s15;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s22;s23;s24;s24;s25;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4181248 0.0790063 0.0717372 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= 22155 NPrTT= 111300 LenC2= 17633 LenP2D= 53346. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 310 RedAO= T EigKep= 8.38D-04 NBF= 310 NBsUse= 310 1.00D-06 EigRej= -1.00D+00 NBFU= 310 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= 288 289 289 289 289 MxSgAt= 55 MxSgA2= 55. 1 Closed 1 0 1 -1113.37382438075 -1113.40558815488 -0.031763774136 -1113.63295888272 -0.227370727836 -1112.76022088259 0.872738000134 -1113.71783686632 -0.957615983738 -1113.79682494921 -0.078988082886 -1113.79884695403 -0.002022004816 -1113.79899015140 -0.000143197370 -1113.79903026762 -0.000040116222 -1113.79892317790 0.000107089715 -1113.79892117915 0.000001998758 -1113.79892417683 -0.000002997679 -1113.79892410828 0.000000068543 -1113.79892428690 -0.000000178622 -1113.79892429074 -0.000000003839 -1113.79892429097 -0.000000000226 -1113.79892429093 0.000000000041 -1113.79892429 17 1.108209272646e+03 -7.008836850762e+03 2.579941655031e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=1177236895. IVT= 311820 IEndB= 311820 NGot= 4160749568 MDV= 2998552634 LenX= 2998552634 LenY= 2998456093 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= 48205 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= 4160748704 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=1176941198. 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= 48205 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= 2.03D-14 1.00D-09 XBig12= 3.07D+02 6.09D+00. AX will form 165 AO Fock derivatives at one time. 165 vectors produced by pass 1 Test12= 2.03D-14 1.00D-09 XBig12= 1.19D+02 3.33D+00. 165 vectors produced by pass 2 Test12= 2.03D-14 1.00D-09 XBig12= 2.98D-01 5.09D-02. 165 vectors produced by pass 3 Test12= 2.03D-14 1.00D-09 XBig12= 1.00D-04 6.35D-04. 87 vectors produced by pass 4 Test12= 2.03D-14 1.00D-09 XBig12= 1.24D-08 1.20D-05. 3 vectors produced by pass 5 Test12= 2.03D-14 1.00D-09 XBig12= 1.58D-12 7.94D-08. 1 vectors produced by pass 6 Test12= 2.03D-14 1.00D-09 XBig12= 9.78D-16 1.97D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 751 with 168 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 235.39 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 287.284 22.216 214.980 1.284 1.873 203.897 394.812 44.832 343.475 6.816 11.434 419.983 (Enter /mnt/data/applications/G09/g09/l716.exe) PT5110.500S Sun Jun 4 08:01:23 2017 -18.80453 -18.75914 -18.75419 -13.99147 -13.98584 -10.02501 -9.95759 -9.93555 -9.93506 -9.93370 -9.91960 -9.91835 -9.91805 -9.91653 -9.91574 -9.91443 -9.91249 -9.90669 -9.90609 -9.90579 -9.90470 -9.90228 -9.89765 -9.89493 -9.89358 -1.00677 -0.92795 -0.92762 -0.84442 -0.83254 -0.78351 -0.74586 -0.70350 -0.69478 -0.68628 -0.68095 -0.67282 -0.66176 -0.62125 -0.59569 -0.58233 -0.57749 -0.56525 -0.54375 -0.53453 -0.52867 -0.51375 -0.49864 -0.48919 -0.46939 -0.45092 -0.43878 -0.43300 -0.42424 -0.42133 -0.41629 -0.41465 -0.41000 -0.40572 -0.40060 -0.39795 -0.38940 -0.38763 -0.37842 -0.37434 -0.36987 -0.36127 -0.35837 -0.35496 -0.35030 -0.34594 -0.34192 -0.33661 -0.32576 -0.32344 -0.31727 -0.31456 -0.31140 -0.31041 -0.30645 -0.30422 -0.29982 -0.29513 -0.28872 -0.27725 -0.27042 -0.25628 -0.25248 -0.23002 -0.22562 -0.21548 -0.19910 -0.17003 -0.16027 -0.05461 -0.03861 -0.02704 0.04847 0.05246 0.07304 0.08108 0.08240 0.08688 0.09366 0.09658 0.10257 0.10376 0.10785 0.11214 0.11774 0.12057 0.12292 0.13101 0.13183 0.13244 0.13505 0.13695 0.13948 0.14535 0.14838 0.15360 0.15562 0.15896 0.16070 0.16426 0.16912 0.17092 0.17337 0.17712 0.17820 0.18331 0.18644 0.18756 0.19234 0.19399 0.20006 0.20143 0.20691 0.20859 0.21020 0.21319 0.22073 0.22522 0.23225 0.23315 0.24110 0.24432 0.24608 0.25463 0.25818 0.26248 0.26682 0.27019 0.27619 0.28064 0.28453 0.29031 0.29996 0.30096 0.30464 0.30899 0.31457 0.32281 0.32591 0.32874 0.33596 0.34061 0.34497 0.35389 0.35696 0.35926 0.36342 0.36698 0.36989 0.37681 0.37872 0.38398 0.38729 0.38946 0.40102 0.40686 0.40803 0.41136 0.42516 0.42570 0.43000 0.44253 0.44578 0.45231 0.45553 0.45989 0.46844 0.47025 0.48322 0.48596 0.49353 0.50210 0.50692 0.51591 0.52360 0.54045 0.56808 0.57388 0.58023 0.58548 0.59502 0.61677 0.62107 0.62664 0.63606 0.65162 0.66997 0.67567 0.70745 0.71538 0.72800 0.75067 0.76318 0.77864 0.79108 0.79771 0.82209 0.83495 0.85372 0.85682 0.86579 0.87374 0.88127 0.88983 0.90655 0.90988 0.91424 0.92415 0.92949 0.94456 0.95268 0.95881 0.96404 0.97941 0.98246 0.98545 0.99036 1.00067 1.01973 1.02320 1.02968 1.05389 1.05638 1.05961 1.06402 1.07185 1.08459 1.08957 1.10492 1.11450 1.12095 1.12788 1.13697 1.14166 1.14721 1.15689 1.17841 1.18678 1.19025 1.19966 1.22630 1.22916 1.25052 1.26842 1.27179 1.28664 1.30192 1.33215 1.36453 1.38334 1.41742 1.46258 1.48573 1.50230 1.54654 1.55479 1.64026 1.71203 1.73810 1.82113 22.33093 22.47361 22.48207 22.49432 22.53772 22.55655 22.56090 22.57170 22.59229 22.60550 22.61419 22.61659 22.64760 22.65474 22.66470 22.67719 22.68865 22.71573 22.74743 22.78659 31.54550 31.56661 41.52719 41.52888 41.59287 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 H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.264702 -0.247661 -0.246611 -0.060046 -0.092665 0.122978 -0.480655 -0.466705 -0.430341 -0.403886 -0.354013 0.423831 0.175869 -0.370307 -0.368195 -0.404041 -0.333699 -0.346001 -0.326158 -0.319684 -0.262222 -0.249389 -0.241655 -0.224982 -0.675904 0.210264 0.222793 0.223441 0.224871 0.215149 0.189191 0.206106 0.211352 0.179991 0.224694 0.187345 0.225458 0.254338 0.251581 0.212021 0.188271 0.189116 0.212793 0.213506 0.191051 0.192388 0.213027 0.225659 0.223971 0.228687 0.227505 0.229013 0.233577 0.227378 0.212309 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 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 -0.264702 -0.247661 -0.246611 -0.060046 -0.092665 0.122978 -0.047598 -0.018392 -0.026001 0.013572 0.050672 0.423831 0.175869 0.042497 -0.113858 -0.152460 0.066593 0.055907 0.078399 0.085732 -0.036562 -0.025418 -0.012968 0.231536 -0.002641 0.00000 -9.72557248e-01 3.88892165e-01 -5.64264388e-01 2.87284410e+02 2.22159403e+01 2.14979884e+02 1.28353599e+00 1.87307914e+00 2.03896541e+02 -8.8785 -3.5741 -0.0007 -0.0006 0.0008 5.4004 8.4995 20.8655 29.2738 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 1.7362 20.6996 29.1631 36.6137 44.8804 68.8134 73.9081 79.0146 85.5580 117.5525 121.1648 132.1658 145.5339 178.1460 196.0709 210.8822 236.1620 240.7417 257.9424 267.6371 297.1375 307.0218 315.3343 320.5932 344.0538 368.9538 384.1855 392.1482 404.6108 416.1761 444.2834 464.7214 471.5709 496.7048 525.2179 534.7318 576.7435 606.3592 617.7508 637.9270 697.5657 706.4974 742.5907 763.1158 777.7985 785.4562 799.7809 801.3488 809.6177 815.4772 821.6767 840.9713 854.5118 891.9905 898.9027 914.1423 934.1197 954.6999 978.9651 990.3240 994.6326 997.2911 1000.1527 1019.6530 1023.1491 1028.3321 1032.0300 1049.4119 1055.2624 1060.9734 1070.9161 1083.3574 1090.0255 1096.8718 1108.7480 1112.6606 1122.0186 1129.0871 1135.4921 1138.5501 1157.1029 1163.7709 1172.8637 1175.4615 1190.7950 1191.5573 1194.9852 1199.5115 1227.1949 1246.3591 1247.9623 1266.1198 1272.5064 1285.5656 1293.1901 1297.7202 1300.9152 1316.3600 1323.2021 1330.2353 1333.3584 1343.5222 1349.8537 1352.7445 1355.0614 1363.4142 1371.3191 1378.4305 1384.7458 1400.6376 1400.9370 1433.8431 1441.3463 1442.5888 1447.1867 1449.6578 1457.5505 1457.9468 1463.1379 1463.7482 1474.0389 1474.3575 1477.9202 1484.0836 1486.4865 1487.9691 1589.5531 1605.1528 1614.0856 2827.3038 2841.3329 2850.3658 2852.1994 2858.1738 2869.0945 2952.8642 2957.1933 2995.4643 3003.4513 3009.7727 3011.1160 3025.6425 3026.9553 3029.4526 3040.6801 3041.5660 3044.6541 3068.1810 3078.0124 3078.4977 3080.7313 3081.9588 3091.8557 3107.2366 3121.2112 3128.7389 3141.5365 3155.8254 3167.5567 2.9981 4.9025 3.8041 4.6045 3.6800 2.6356 4.3119 4.6011 3.6755 3.1488 3.2707 3.9718 3.1158 3.0925 2.8213 2.4467 1.7999 2.5523 1.9156 3.5412 2.7675 2.5587 2.9207 3.2211 3.9009 3.3204 2.0312 1.9542 2.8372 3.0975 3.8344 3.3652 3.2287 3.2873 4.3403 4.0442 2.2965 1.9852 6.2077 4.2128 6.0931 1.7148 3.6053 2.7657 2.5965 3.2783 1.1044 1.3677 3.3551 2.1995 2.1113 1.6064 1.2506 3.6617 2.3875 1.8529 2.2451 2.3267 1.3943 5.6029 1.6183 1.8843 2.6635 1.6758 2.2718 2.1708 2.3557 2.9476 2.1322 2.0094 2.1869 1.7120 3.5340 2.8966 2.4021 2.2847 2.8624 2.6659 1.4754 2.9245 2.8314 2.5404 1.2412 1.5637 1.7540 1.1042 2.0136 1.1744 1.2800 1.2821 1.1376 1.3102 1.3611 1.4219 1.2770 1.2631 1.3871 1.3198 1.3461 1.3984 1.2812 1.2743 1.4441 1.3379 1.4041 1.4252 1.2712 5.9105 1.4474 1.2757 1.4373 2.1374 1.1219 1.0821 1.0806 1.0958 1.0943 1.0985 1.0405 1.0878 1.0761 1.0609 1.0964 2.1007 1.0698 1.0956 5.9835 7.6936 7.6286 1.0709 1.0711 1.0705 1.0705 1.0697 1.0690 1.0665 1.0665 1.0359 1.0627 1.0582 1.0620 1.0872 1.0879 1.0850 1.0895 1.0905 1.0877 1.1065 1.1010 1.0961 1.1015 1.0979 1.0985 1.1025 1.0847 1.0881 1.0935 1.0961 1.0987 0.0000 0.0012 0.0019 0.0036 0.0044 0.0074 0.0139 0.0169 0.0159 0.0256 0.0283 0.0409 0.0389 0.0578 0.0639 0.0641 0.0591 0.0872 0.0751 0.1495 0.1440 0.1421 0.1711 0.1951 0.2721 0.2663 0.1766 0.1771 0.2737 0.3161 0.4459 0.4282 0.4230 0.4778 0.7054 0.6813 0.4501 0.4300 1.3958 1.0101 1.7469 0.5043 1.1714 0.9489 0.9255 1.1916 0.4162 0.5175 1.2957 0.8618 0.8398 0.6694 0.5380 1.7166 1.1366 0.9123 1.1542 1.2495 0.7873 3.2376 0.9433 1.1042 1.5698 1.0266 1.4012 1.3525 1.4783 1.9126 1.3990 1.3327 1.4777 1.1839 2.4740 2.0533 1.7398 1.6665 2.1232 2.0024 1.1208 2.2336 2.2336 2.0271 1.0060 1.2730 1.4654 0.9237 1.6942 0.9956 1.1358 1.1734 1.0438 1.2375 1.2986 1.3845 1.2582 1.2533 1.3831 1.3474 1.3886 1.4580 1.3420 1.3552 1.5503 1.4425 1.5191 1.5609 1.4084 6.6167 1.6352 1.4745 1.6620 2.5890 1.3732 1.3268 1.3334 1.3568 1.3697 1.3757 1.3124 1.3732 1.3776 1.3587 1.4110 2.7260 1.3927 1.4292 8.9075 11.6793 11.7097 5.0435 5.0949 5.1245 5.1307 5.1486 5.1844 5.4789 5.4949 5.4762 5.6481 5.6478 5.6730 5.8638 5.8729 5.8668 5.9350 5.9437 5.9404 6.1373 6.1458 6.1206 6.1595 6.1441 6.1874 6.2718 6.2262 6.2755 6.3585 6.4314 6.4948 0.1477 0.0124 0.5241 0.3170 0.0924 0.3552 0.4718 1.5141 0.2248 0.3799 0.4673 0.1569 1.5430 6.7872 3.9802 1.1038 3.0150 3.3435 2.0185 3.2803 0.5734 6.1942 7.0396 2.3351 11.5911 6.7569 2.6425 0.7032 0.0424 5.2961 1.0658 0.9454 1.5350 0.7379 6.8687 17.5818 1.2995 3.3909 0.1986 8.1014 2.8330 51.7331 12.3872 14.8719 16.5803 1.3896 3.4656 2.0384 23.5754 3.6798 7.8276 0.5149 0.2344 17.0559 6.9818 3.1756 3.9434 2.4043 0.0604 0.5533 11.4496 16.1093 55.3410 6.9051 65.8679 9.0948 5.6175 7.3147 33.0951 22.0518 19.0764 16.1646 5.9536 180.0839 83.5156 15.8777 85.3943 33.6856 10.0578 32.3226 10.7230 66.4280 1.8286 3.8746 4.3896 2.1815 5.0343 1.9145 7.8140 9.7175 0.1817 0.9509 24.7096 27.5460 7.6741 14.7423 5.8415 18.2100 1.4971 1.6614 1.2511 6.3418 4.2393 2.3030 1.2575 1.4192 1.0189 0.0248 1.6375 23.1854 3.1647 12.6377 5.6044 2.4661 2.5452 18.7479 6.7520 19.6955 10.1988 3.6749 2.3741 3.2175 6.1515 27.7714 13.2955 12.6347 3.6139 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