Gaussian 09 GINC-KIMIK2019 CBGUSER 000063060 EM64L-G09RevD.01 2-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 358.2836999999997 0 1 AuxInfo=1/0/N:19,8,9,11,29,28,26,27,24,25,22,23,20,21,15,16,17,18,4,5,13,12,10,14,7,6,3,2,1/E:(2,3)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,21.3,22.3,23.3,24.3,25.3,26.3,27.4,28.1/rA:58OO1N4CCC3C3CCC3CC3C3C3C3C3C3C3CC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s3;s1s4;;s6;s3;s3;s6;s7;s6;s7;s1;s10;s10;s14s15;s14s16;s11;s12;s12;s13;s13;s20;s21;s22;s23;s24s25;s26s27;s4;s4;s5;s5;s8;s8;s8;s9;s9;s9;s11;s11;s15;s16;s17;s18;s19;s19;s19;s20;s21;s22;s23;s24;s25;s26;s27;s28;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-19423.inp" -scrdir="/scratch/" chk=000063060.chk nprocshared=4 mem=7GB #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 000063060 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 16 16 14 12 12 12 12 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 1 15.9949146 15.9949146 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 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 0 0 2 0 0 0 0 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 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 R57 R58 R59 R60 1 1 2 3 3 3 4 4 4 5 5 6 6 6 7 7 8 8 8 9 9 9 10 10 11 11 11 12 12 13 13 14 14 15 15 16 16 17 18 19 19 19 20 20 21 21 22 22 23 23 24 24 25 25 26 26 27 27 28 29 5 14 3 4 8 9 5 30 31 32 33 7 10 12 11 13 34 35 36 37 38 39 15 16 19 40 41 20 21 22 23 17 18 17 42 18 43 44 45 46 47 48 24 49 25 50 26 51 27 52 28 53 28 54 29 55 29 56 57 58 1.4218 1.3703 1.3711 1.5019 1.502 1.5019 1.5137 1.0962 1.0964 1.0942 1.0959 1.3753 1.4544 1.5004 1.5216 1.4845 1.0944 1.0929 1.0922 1.0934 1.093 1.0933 1.395 1.3947 1.5241 1.0976 1.0957 1.3725 1.3726 1.3802 1.3801 1.39 1.3902 1.3949 1.0874 1.3949 1.0875 1.0863 1.0855 1.0928 1.0951 1.0946 1.3949 1.0859 1.3948 1.0859 1.395 1.0864 1.395 1.0864 1.3948 1.0861 1.395 1.0861 1.3948 1.086 1.3948 1.0861 1.086 1.086 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 2 2 2 4 4 8 3 3 3 5 5 30 1 1 1 4 4 32 7 7 10 6 6 11 3 3 3 34 34 35 3 3 3 37 37 38 6 6 15 7 7 7 19 19 40 6 6 20 7 7 22 1 1 17 10 10 17 10 10 18 14 14 15 14 14 16 11 11 11 46 46 47 12 12 24 12 12 25 13 13 26 13 13 27 20 20 28 21 21 28 22 22 29 23 23 29 24 24 25 26 26 27 1 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 29 29 29 14 4 8 9 8 9 9 5 30 31 30 31 31 4 32 33 32 33 33 10 12 12 11 13 13 34 35 36 35 36 36 37 38 39 38 39 39 15 16 16 19 40 41 40 41 41 20 21 21 22 23 23 17 18 18 17 42 42 18 43 43 15 44 44 16 45 45 46 47 48 47 48 48 24 49 49 25 50 50 26 51 51 27 52 52 28 53 53 28 54 54 29 55 55 29 56 56 25 57 57 27 58 58 116.7888 109.2632 109.2636 109.2691 109.6778 109.6749 109.6763 110.4092 107.8587 107.1788 111.6977 111.1328 108.3936 109.1992 109.2316 108.8111 109.3547 110.9673 109.2519 120.7175 118.7824 120.4999 124.2795 122.4645 113.2129 107.1783 108.6646 109.2853 110.4839 108.3601 112.7146 107.7064 108.0888 107.5961 111.4175 110.4016 111.452 119.9844 120.0168 119.9988 112.6912 110.3431 110.818 109.0092 108.9168 104.7411 118.3503 118.3456 123.304 118.9191 118.9295 122.1514 119.675 119.648 120.677 119.9977 120.9619 119.0403 120.0035 120.95 119.0444 119.663 120.5656 119.7714 119.66 122.7382 117.577 112.1548 109.8565 111.3236 107.7289 108.0529 107.5463 118.3542 122.1758 119.4699 118.3505 122.1701 119.4794 118.9258 121.6873 119.3869 118.9241 121.7495 119.3263 119.9902 120.0006 120.0091 119.993 120.0078 119.9992 119.9939 120.0016 120.0045 119.9984 119.9907 120.0109 120.008 119.9933 119.9987 120.0065 119.9994 119.9941 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 14 14 14 5 5 2 2 2 8 8 8 9 9 9 2 2 2 4 4 4 9 9 9 2 2 2 4 4 4 8 8 8 3 3 3 30 30 30 31 31 31 10 10 12 12 7 7 12 12 7 7 10 10 6 6 6 13 13 13 6 6 11 11 6 6 16 16 6 6 15 15 7 7 7 40 40 40 41 41 41 6 6 21 21 6 6 20 20 7 7 23 23 7 7 22 22 1 1 18 18 1 1 17 17 10 10 42 42 10 10 43 43 12 12 49 49 12 12 50 50 13 13 51 51 13 13 52 52 20 20 53 53 21 21 54 54 22 22 55 55 23 23 56 56 1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 27 5 5 5 14 14 4 4 4 4 4 4 4 4 4 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 5 5 5 5 5 5 5 5 5 7 7 7 7 10 10 10 10 12 12 12 12 11 11 11 11 11 11 13 13 13 13 15 15 15 15 16 16 16 16 19 19 19 19 19 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 17 17 17 17 18 18 18 18 17 17 17 17 18 18 18 18 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 27 28 28 28 28 28 28 28 28 29 29 29 29 29 29 29 29 4 32 33 17 18 5 30 31 5 30 31 5 30 31 34 35 36 34 35 36 34 35 36 37 38 39 37 38 39 37 38 39 1 32 33 1 32 33 1 32 33 11 13 11 13 15 16 15 16 20 21 20 21 19 40 41 19 40 41 22 23 22 23 17 42 17 42 18 43 18 43 46 47 48 46 47 48 46 47 48 24 49 24 49 25 50 25 50 26 51 26 51 27 52 27 52 15 44 15 44 16 45 16 45 14 44 14 44 14 45 14 45 28 53 28 53 28 54 28 54 29 55 29 55 29 56 29 56 25 57 25 57 24 57 24 57 27 58 27 58 26 58 26 58 151.8871 32.339 -86.8538 -150.0152 29.9986 -61.3438 176.3581 59.8322 58.4007 -63.8974 179.5767 178.9067 56.6086 -59.9173 -72.5723 168.0187 44.6515 167.6835 48.2745 -75.0928 47.1784 -72.2306 164.4021 57.8961 178.3958 -61.126 177.642 -61.8584 58.6199 -61.8511 58.6485 179.1267 179.9075 -60.6206 59.9675 -60.0783 59.3936 179.9817 61.1125 -179.4156 -58.8275 -2.7488 179.8039 177.0654 -0.3819 89.8492 -90.1857 -89.9618 90.0034 -89.8176 90.1583 89.997 -90.0271 90.0027 -147.8863 -32.3358 -92.3407 29.7703 145.3209 90.0082 -90.0288 -87.6968 92.2661 179.9634 -0.1276 -0.0017 179.9072 -179.9634 -0.4887 0.0017 179.4764 -58.2859 -178.0623 62.9211 178.854 59.0776 -59.939 65.1158 -54.6606 -173.6772 179.9779 -0.0213 0.0033 -179.9959 -179.9617 0.0023 0.0129 179.9769 179.9726 0.0686 0.0109 -179.8931 -179.9635 0.1548 -0.0018 -179.8835 -179.9898 0.0523 -0.0037 -179.9616 179.9898 1.849 0.0037 -178.1371 0.0027 179.9609 -179.908 0.0502 -0.0027 178.233 -179.4874 -1.2517 -0.0095 -179.9809 179.9898 0.0183 -0.0229 179.9675 -179.9879 0.0024 -0.0084 179.9915 179.8979 -0.1022 -0.0098 -179.9457 179.8748 -0.0611 -0.0006 -179.9666 179.9708 0.0049 0.0171 179.983 -179.9733 -0.0073 -0.003 179.9855 179.9972 -0.0144 0.0121 -179.9763 179.948 -0.0404 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 3.00e-01 1.00e-07 1.00e-06 317 348 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 58 58 58 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 27028 NPrTT= 137199 LenC2= 20902 LenP2D= 63119. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 348 RedAO= T EigKep= 5.40D-04 NBF= 348 NBsUse= 348 1.00D-06 EigRej= -1.00D+00 NBFU= 348 Using GEDIIS/GDIIS optimizer. local minimum Step number 17 out of a maximum of 317 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00270 0.00336 0.00349 0.00419 0.00462 0.00550 0.00672 0.00795 0.00862 0.01210 0.01604 0.01877 0.01945 0.01996 0.02041 0.02116 0.02150 0.02156 0.02156 0.02157 0.02157 0.02157 0.02158 0.02159 0.02162 0.02172 0.02177 0.02192 0.02197 0.02198 0.02219 0.02223 0.02251 0.02268 0.02287 0.02330 0.02336 0.02386 0.02404 0.02517 0.03999 0.04165 0.04299 0.04884 0.05108 0.05543 0.05561 0.05586 0.05635 0.05659 0.05815 0.06000 0.06230 0.06255 0.06611 0.06958 0.07954 0.09602 0.10780 0.11758 0.12897 0.13178 0.15170 0.15833 0.15922 0.15983 0.15993 0.15998 0.15999 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16001 0.16005 0.16007 0.16015 0.16030 0.16038 0.16046 0.16076 0.16180 0.16304 0.17646 0.17887 0.21380 0.21567 0.21969 0.22000 0.22003 0.22029 0.22088 0.22409 0.22695 0.22976 0.23498 0.23810 0.23949 0.24555 0.24948 0.24967 0.25378 0.25547 0.29035 0.29950 0.30020 0.30806 0.31391 0.32234 0.32328 0.33086 0.33577 0.34066 0.34089 0.34112 0.34198 0.34233 0.34294 0.34324 0.34364 0.34400 0.34427 0.34446 0.34491 0.34567 0.34663 0.34701 0.34970 0.35123 0.35208 0.35221 0.35251 0.35262 0.35265 0.35270 0.35272 0.35275 0.35276 0.35319 0.35445 0.35472 0.35604 0.36847 0.39868 0.42332 0.42387 0.42496 0.43074 0.43180 0.43563 0.45465 0.46081 0.46373 0.46466 0.46488 0.46552 0.46919 0.47264 0.47554 0.48702 0.48837 0.49029 0.49604 0.50361 0.52903 0.53746 RFO step: Lambda=-2.66616943D-07. 1 2 3 0.00221103 0.00000308 0.00000000 0.00000108 0.00000022 0.00000022 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 R60 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 2.78681 2.65503 2.71054 2.90879 2.88541 2.88077 2.89098 2.08908 2.08235 2.09404 2.08523 2.61967 2.83444 2.84147 2.88850 2.83505 2.07705 2.08937 2.07654 2.07811 2.09015 2.07728 2.69473 2.68241 2.93141 2.09750 2.08364 2.68779 2.68889 2.68932 2.69075 2.67871 2.67604 2.65454 2.06994 2.66907 2.06977 2.06815 2.06704 2.08901 2.08931 2.08710 2.66624 2.06924 2.66754 2.07121 2.66859 2.07175 2.66506 2.06936 2.67384 2.07120 2.67331 2.07136 2.67233 2.07151 2.67399 2.07117 2.07109 2.07084 2.04616 1.91925 1.90824 1.90348 1.92846 1.90030 1.90385 1.92502 1.91805 1.86502 1.94556 1.89931 1.90897 1.81634 1.91412 1.95928 1.96332 1.90312 1.90716 2.13864 2.14117 2.00270 2.14176 2.13813 2.00327 1.85870 1.95125 1.87676 1.94023 1.89955 1.93435 1.86802 1.95162 1.85985 1.93761 1.90387 1.93961 2.10203 2.13084 2.04965 1.99428 1.88930 1.92197 1.87984 1.91771 1.85485 2.12081 2.09986 2.06150 2.11933 2.10653 2.05589 2.01721 2.17261 2.09335 2.12063 2.07909 2.08343 2.12779 2.07917 2.07596 2.09226 2.07274 2.11818 2.08230 2.11587 2.08488 1.94187 1.93000 1.93992 1.88436 1.87870 1.88676 2.11101 2.07913 2.09303 2.11213 2.07980 2.09124 2.11474 2.08955 2.07869 2.11453 2.07668 2.09197 2.09994 2.08861 2.09463 2.09806 2.08990 2.09521 2.09930 2.08903 2.09485 2.10042 2.08795 2.09482 2.08344 2.09983 2.09989 2.08127 2.10075 2.10115 -3.12242 1.05667 -1.06689 -3.12074 0.02789 -0.72697 -2.87883 1.33481 1.38111 -0.77074 -2.84029 -2.81152 1.31981 -0.74974 -0.97910 -3.10146 1.05473 -3.09373 1.06709 -1.05990 1.10104 -1.02132 3.13487 1.08386 -3.07385 -0.95128 -3.10499 -0.97951 1.14306 -0.99923 1.12624 -3.03437 3.12697 -1.08552 1.03305 -1.02046 1.05024 -3.11438 1.08637 -3.12612 -1.00755 -0.17320 2.96062 2.92691 -0.22246 2.29502 -0.88702 -0.80813 2.29302 -0.80012 2.39069 2.30296 -0.78941 2.03505 -2.15384 -0.13294 -1.09932 0.99497 3.01588 2.35378 -0.84668 -0.79502 2.28771 3.13289 -0.01631 0.02991 -3.11929 -3.12362 -0.00730 -0.02132 3.09500 -1.09083 3.09837 1.00265 3.09279 0.99880 -1.09692 1.07944 -1.01455 -3.11027 -3.11207 0.02336 -0.01865 3.11678 3.12088 -0.02493 0.02686 -3.11895 3.10767 -0.05611 0.02330 -3.14049 -3.10024 0.03770 -0.01542 3.12252 -3.14121 -0.00233 -0.00631 3.13257 -3.13423 0.02527 0.01468 -3.10900 -0.01660 3.12778 3.13262 -0.00618 -0.00049 3.12352 -3.11685 0.00715 0.00029 3.13809 -3.13509 0.00271 -0.01673 3.12898 3.12911 -0.00837 -0.01615 3.12600 -3.13568 0.00646 0.00034 3.13908 -3.13757 0.00117 0.01038 -3.13967 -3.12740 0.00573 -0.00225 -3.13538 3.13521 0.00208 0.00043 -3.13587 3.14147 0.00517 0.00737 -3.13952 -3.13135 0.00494 -0.00012 -0.00006 0.00007 -0.00002 -0.00003 -0.00003 0.00001 -0.00003 -0.00001 0.00001 -0.00001 -0.00003 -0.00002 -0.00004 0.00003 -0.00003 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00000 -0.00006 0.00003 0.00000 0.00001 -0.00003 0.00004 0.00000 -0.00001 0.00002 0.00000 0.00003 -0.00002 0.00001 -0.00005 0.00000 -0.00001 -0.00001 -0.00002 -0.00001 -0.00001 -0.00005 0.00000 -0.00002 0.00000 -0.00002 0.00001 -0.00002 -0.00001 0.00000 0.00000 -0.00003 -0.00001 -0.00002 0.00000 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-0.00008 -0.00004 0.00012 0.00016 0.00003 -0.00019 0.00028 -0.00008 -0.00002 -0.00024 -0.00008 0.00015 -0.00015 0.00025 -0.00012 -0.00008 -0.00001 0.00001 -0.00022 0.00015 0.00016 0.00010 -0.00006 -0.00004 0.00003 0.00013 -0.00014 0.00001 0.00011 -0.00012 0.00009 -0.00002 -0.00007 0.00007 -0.00005 -0.00002 0.00005 0.00022 -0.00027 0.00003 -0.00006 0.00003 0.00020 0.00003 -0.00013 -0.00004 -0.00005 -0.00001 -0.00001 0.00003 -0.00003 0.00002 -0.00003 0.00001 0.00006 -0.00004 -0.00002 0.00009 -0.00010 0.00001 0.00002 0.00003 -0.00005 -0.00001 0.00006 -0.00006 0.00004 -0.00007 0.00003 -0.00001 -0.00004 0.00005 0.00001 0.00002 -0.00003 -0.00004 0.00000 0.00004 0.00169 0.00164 0.00195 -0.00150 -0.00150 -0.00006 0.00002 0.00002 -0.00022 -0.00014 -0.00015 0.00000 0.00009 0.00008 0.00021 0.00008 0.00026 0.00049 0.00037 0.00055 0.00034 0.00021 0.00039 0.00090 0.00074 0.00086 0.00058 0.00041 0.00054 0.00091 0.00075 0.00087 0.00307 0.00329 0.00290 0.00305 0.00327 0.00288 0.00310 0.00332 0.00293 0.00056 0.00070 -0.00025 -0.00011 -0.00023 -0.00082 0.00050 -0.00008 0.00093 0.00093 0.00020 0.00020 0.00155 0.00121 0.00140 0.00141 0.00108 0.00127 -0.00103 -0.00083 -0.00090 -0.00070 -0.00044 -0.00025 0.00011 0.00029 0.00054 0.00031 -0.00002 -0.00025 0.00037 0.00028 0.00036 0.00059 0.00050 0.00057 0.00044 0.00035 0.00043 -0.00017 -0.00014 -0.00017 -0.00014 0.00018 0.00004 0.00017 0.00004 0.00021 -0.00020 0.00001 -0.00040 -0.00005 -0.00011 0.00014 0.00008 0.00000 -0.00030 0.00001 -0.00030 0.00008 0.00020 0.00007 0.00020 -0.00010 0.00021 -0.00029 0.00002 -0.00006 -0.00019 0.00017 0.00004 0.00004 0.00017 0.00001 0.00014 -0.00005 -0.00003 0.00009 0.00010 -0.00016 -0.00008 0.00026 0.00033 -0.00016 -0.00014 -0.00010 -0.00008 0.00009 0.00011 -0.00004 -0.00002 -0.00008 -0.00011 -0.00010 -0.00012 0.00014 0.00006 0.00007 -0.00001 0.00001 0.00009 0.00000 0.00008 2.78638 2.65483 2.71081 2.90872 2.88530 2.88065 2.89096 2.08904 2.08235 2.09413 2.08522 2.61952 2.83425 2.84154 2.88867 2.83493 2.07703 2.08939 2.07652 2.07812 2.09014 2.07727 2.69460 2.68256 2.93137 2.09758 2.08356 2.68791 2.68889 2.68936 2.69081 2.67869 2.67620 2.65455 2.06999 2.66895 2.06980 2.06811 2.06704 2.08898 2.08931 2.08711 2.66617 2.06924 2.66755 2.07121 2.66857 2.07177 2.66506 2.06934 2.67385 2.07120 2.67326 2.07135 2.67232 2.07151 2.67395 2.07116 2.07110 2.07082 2.04634 1.91894 1.90814 1.90360 1.92871 1.90026 1.90393 1.92514 1.91804 1.86490 1.94544 1.89938 1.90903 1.81636 1.91432 1.95933 1.96327 1.90331 1.90678 2.13880 2.14134 2.00235 2.14152 2.13839 2.00325 1.85862 1.95121 1.87688 1.94039 1.89957 1.93416 1.86830 1.95154 1.85984 1.93737 1.90380 1.93976 2.10187 2.13109 2.04954 1.99419 1.88929 1.92198 1.87962 1.91786 1.85500 2.12091 2.09980 2.06146 2.11936 2.10665 2.05575 2.01722 2.17272 2.09323 2.12072 2.07908 2.08337 2.12785 2.07911 2.07594 2.09232 2.07296 2.11791 2.08233 2.11581 2.08491 1.94206 1.93003 1.93979 1.88432 1.87866 1.88675 2.11100 2.07916 2.09301 2.11215 2.07977 2.09125 2.11480 2.08951 2.07866 2.11463 2.07657 2.09198 2.09995 2.08864 2.09459 2.09805 2.08997 2.09516 2.09935 2.08897 2.09487 2.10041 2.08791 2.09486 2.08345 2.09985 2.09985 2.08123 2.10075 2.10119 -3.12074 1.05831 -1.06494 -3.12224 0.02638 -0.72703 -2.87880 1.33483 1.38088 -0.77088 -2.84044 -2.81152 1.31990 -0.74966 -0.97889 -3.10138 1.05499 -3.09324 1.06746 -1.05936 1.10138 -1.02111 3.13526 1.08476 -3.07311 -0.95041 -3.10441 -0.97910 1.14360 -0.99832 1.12698 -3.03350 3.13004 -1.08223 1.03595 -1.01741 1.05351 -3.11149 1.08947 -3.12280 -1.00462 -0.17264 2.96131 2.92666 -0.22257 2.29479 -0.88784 -0.80762 2.29294 -0.79919 2.39163 2.30316 -0.78921 2.03660 -2.15263 -0.13154 -1.09790 0.99605 3.01715 2.35276 -0.84751 -0.79592 2.28701 3.13245 -0.01657 0.03001 -3.11900 -3.12308 -0.00699 -0.02135 3.09474 -1.09045 3.09865 1.00301 3.09338 0.99930 -1.09634 1.07988 -1.01420 -3.10984 -3.11224 0.02322 -0.01882 3.11664 3.12105 -0.02489 0.02703 -3.11891 3.10789 -0.05632 0.02331 -3.14089 -3.10029 0.03759 -0.01528 3.12260 -3.14121 -0.00263 -0.00630 3.13228 -3.13415 0.02547 0.01475 -3.10881 -0.01670 3.12799 3.13233 -0.00616 -0.00055 3.12333 -3.11668 0.00719 0.00034 3.13826 -3.13508 0.00285 -0.01677 3.12895 3.12920 -0.00827 -0.01630 3.12591 -3.13542 0.00679 0.00018 3.13893 -3.13766 0.00109 0.01047 -3.13956 -3.12744 0.00571 -0.00234 -3.13549 3.13511 0.00196 0.00057 -3.13581 3.14153 0.00516 0.00739 -3.13943 -3.13136 0.00502 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000126 0.000020 0.009307 0.002212 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.608462e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 R57 R58 R59 R60 1 1 2 3 3 3 4 4 4 5 5 6 6 6 7 7 8 8 8 9 9 9 10 10 11 11 11 12 12 13 13 14 14 15 15 16 16 17 18 19 19 19 20 20 21 21 22 22 23 23 24 24 25 25 26 26 27 27 28 29 5 14 3 4 8 9 5 30 31 32 33 7 10 12 11 13 34 35 36 37 38 39 15 16 19 40 41 20 21 22 23 17 18 17 42 18 43 44 45 46 47 48 24 49 25 50 26 51 27 52 28 53 28 54 29 55 29 56 57 58 1.4747 1.405 1.4344 1.5393 1.5269 1.5244 1.5298 1.1055 1.1019 1.1081 1.1035 1.3863 1.4999 1.5036 1.5285 1.5002 1.0991 1.1056 1.0989 1.0997 1.1061 1.0993 1.426 1.4195 1.5512 1.1099 1.1026 1.4223 1.4229 1.4231 1.4239 1.4175 1.4161 1.4047 1.0954 1.4124 1.0953 1.0944 1.0938 1.1055 1.1056 1.1044 1.4109 1.095 1.4116 1.096 1.4122 1.0963 1.4103 1.0951 1.4149 1.096 1.4147 1.0961 1.4141 1.0962 1.415 1.096 1.096 1.0958 -DE/DX = -0.0001|-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 = -0.0001|-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 = -0.0001|-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 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 5 2 2 2 4 4 8 3 3 3 5 5 30 1 1 1 4 4 32 7 7 10 6 6 11 3 3 3 34 34 35 3 3 3 37 37 38 6 6 15 7 7 7 19 19 40 6 6 20 7 7 22 1 1 17 10 10 17 10 10 18 14 14 15 14 14 16 11 11 11 46 46 47 12 12 24 12 12 25 13 13 26 13 13 27 20 20 28 21 21 28 22 22 29 23 23 29 24 24 25 26 26 27 1 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 29 29 29 14 4 8 9 8 9 9 5 30 31 30 31 31 4 32 33 32 33 33 10 12 12 11 13 13 34 35 36 35 36 36 37 38 39 38 39 39 15 16 16 19 40 41 40 41 41 20 21 21 22 23 23 17 18 18 17 42 42 18 43 43 15 44 44 16 45 45 46 47 48 47 48 48 24 49 49 25 50 50 26 51 51 27 52 52 28 53 53 28 54 54 29 55 55 29 56 56 25 57 57 27 58 58 117.2362 109.9648 109.334 109.0615 110.4924 108.8792 109.0828 110.2955 109.8963 106.8575 111.4725 108.8224 109.3757 104.0685 109.6708 112.2583 112.4901 109.0409 109.2721 122.5352 122.6799 114.7463 122.7137 122.5059 114.779 106.4956 111.7981 107.5306 111.167 108.836 110.8298 107.0296 111.8194 106.5618 111.017 109.084 111.1316 120.4372 122.0879 117.4364 114.2636 108.2486 110.121 107.7068 109.8768 106.2749 121.5135 120.3133 118.1153 121.4285 120.6951 117.794 115.5775 124.4815 119.9398 121.5034 119.1232 119.3719 121.9131 119.1275 118.9438 119.8779 118.7593 121.3626 119.3073 121.2302 119.4547 111.2609 110.5808 111.149 107.966 107.6418 108.1033 120.9519 119.1252 119.922 121.0164 119.1639 119.8193 121.1658 119.7222 119.1 121.1538 118.9848 119.8611 120.3175 119.6685 120.0137 120.21 119.7426 120.0469 120.2813 119.6929 120.0258 120.345 119.6307 120.0242 119.3724 120.3112 120.3146 119.2481 120.3639 120.3873 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-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 = -0.0001|-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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 14 14 14 5 5 2 2 2 8 8 8 9 9 9 2 2 2 4 4 4 9 9 9 2 2 2 4 4 4 8 8 8 3 3 3 30 30 30 31 31 31 10 10 12 12 7 7 12 12 7 7 10 10 6 6 6 13 13 13 6 6 11 11 6 6 16 16 6 6 15 15 7 7 7 40 40 40 41 41 41 6 6 21 21 6 6 20 20 7 7 23 23 7 7 22 22 1 1 18 18 1 1 17 17 10 10 42 42 10 10 43 43 12 12 49 49 12 12 50 50 13 13 51 51 13 13 52 52 20 20 53 53 21 21 54 54 22 22 55 55 23 23 56 1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 5 5 5 14 14 4 4 4 4 4 4 4 4 4 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 5 5 5 5 5 5 5 5 5 7 7 7 7 10 10 10 10 12 12 12 12 11 11 11 11 11 11 13 13 13 13 15 15 15 15 16 16 16 16 19 19 19 19 19 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 17 17 17 17 18 18 18 18 17 17 17 17 18 18 18 18 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 27 28 28 28 28 28 28 28 28 29 29 29 29 29 29 29 4 32 33 17 18 5 30 31 5 30 31 5 30 31 34 35 36 34 35 36 34 35 36 37 38 39 37 38 39 37 38 39 1 32 33 1 32 33 1 32 33 11 13 11 13 15 16 15 16 20 21 20 21 19 40 41 19 40 41 22 23 22 23 17 42 17 42 18 43 18 43 46 47 48 46 47 48 46 47 48 24 49 24 49 25 50 25 50 26 51 26 51 27 52 27 52 15 44 15 44 16 45 16 45 14 44 14 44 14 45 14 45 28 53 28 53 28 54 28 54 29 55 29 55 29 56 29 56 25 57 25 57 24 57 24 57 27 58 27 58 26 58 26 -178.9016 60.5427 -61.1282 -178.805 1.5978 -41.6525 -164.9446 76.479 79.1317 -44.1604 -162.7367 -161.0884 75.6195 -42.9568 -56.0983 -177.7006 60.4315 -177.2577 61.1399 -60.728 63.085 -58.5173 179.6147 62.1008 -176.1187 -54.5042 -177.9025 -56.122 65.4925 -57.2518 64.5287 -173.8567 179.1622 -62.1954 59.1896 -58.4681 60.1742 -178.4408 62.2442 -179.1135 -57.7284 -9.9236 169.6308 167.6996 -12.746 131.4951 -50.8225 -46.3022 131.3802 -45.8436 136.9765 131.9501 -45.2297 116.5999 -123.4062 -7.6167 -62.9861 57.0077 172.7973 134.8617 -48.511 -45.5512 131.076 179.5012 -0.9347 1.7135 -178.7224 -178.9704 -0.4184 -1.2217 177.3302 -62.4997 177.5236 57.4478 177.2036 57.227 -62.8489 61.8473 -58.1294 -178.2052 -178.3085 1.3387 -1.0687 178.5785 178.8132 -1.4283 1.539 -178.7025 178.0566 -3.2151 1.3349 -179.9368 -177.6304 2.1601 -0.8836 178.907 -179.9782 -0.1337 -0.3613 179.4832 -179.5783 1.4479 0.841 -178.1328 -0.9508 179.2088 179.4861 -0.3543 -0.0279 178.9643 -178.5825 0.4098 0.0168 179.7995 -179.6276 0.1551 -0.9583 179.2775 179.2848 -0.4794 -0.9252 179.1064 -179.6612 0.3703 0.0193 179.8558 -179.7694 0.0671 0.595 -179.8899 -179.187 0.3281 -0.1292 -179.6442 179.6343 0.1193 0.0244 -179.6722 179.9927 0.2961 0.4225 -179.881 -179.4133 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 358.2836999999997 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O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 29 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 46 H 1S 2S 47 H 1S 2S 48 H 1S 2S 49 H 1S 2S 50 H 1S 2S 51 H 1S 2S 52 H 1S 2S 53 H 1S 2S 54 H 1S 2S 55 H 1S 2S 56 H 1S 2S 57 H 1S 2S 58 H 1S 2S 1 0.2346 -3.8244 2.7440 4.7128 -164.8321 -171.9947 -163.9360 26.3117 -23.2972 3.1824 2.0888 -5.0738 2.9850 26.3117 -23.2972 3.1824 85.6594 36.6466 15.5363 14.4304 -148.1216 203.2945 94.3957 13.0268 -4.3358 -11.1792 -18861.4193 -3155.0303 -1147.8314 1042.6145 -1533.3461 132.7723 -16.5699 -92.5306 -4.2716 -3550.7803 -3676.3031 -687.0401 155.4400 -7.2289 3.7640 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 358.2836999999997 AuxInfo=1/0/N:19,8,9,11,29,28,26,27,24,25,22,23,20,21,15,16,17,18,4,5,13,12,10,14,7,6,3,2,1/E:(2,3)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,21.3,22.3,23.3,24.3,25.3,26.3,27.4,28.1/rA:58OO1N4CCC3C3CCC3CC3C3C3C3C3C3C3CC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s3;s1s4;;s6;s3;s3;s6;s7;s6;s7;s1;s10;s10;s14s15;s14s16;s11;s12;s12;s13;s13;s20;s21;s22;s23;s24s25;s26s27;s4;s4;s5;s5;s8;s8;s8;s9;s9;s9;s11;s11;s15;s16;s17;s18;s19;s19;s19;s20;s21;s22;s23;s24;s25;s26;s27;s28;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3319852 0.0604342 0.0540564 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= 320 320 320 321 321 MxSgAt= 58 MxSgA2= 58. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 58 58 58 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 58 58 58 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 58 58 58 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 58 58 58 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 58 58 58 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 58 58 58 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 58 58 58 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 58 58 58 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 58 58 58 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 58 58 58 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 58 58 58 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 58 58 58 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 58 58 58 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 58 58 58 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 58 58 58 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 58 58 58 1.00e+00 60 F 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= 27028 NPrTT= 137199 LenC2= 20327 LenP2D= 61236. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 348 RedAO= T EigKep= 5.88D-04 NBF= 348 NBsUse= 348 1.00D-06 EigRej= -1.00D+00 NBFU= 348 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= 323 323 323 323 323 MxSgAt= 58 MxSgA2= 58. 1 Closed 1 0 1 -1211.01300136486 -1210.99097309184 0.022028273019 -1211.42230890302 -0.431335811177 -1211.51242257459 -0.090113671571 -1211.58393592119 -0.071513346598 -1211.58558814639 -0.001652225205 -1211.58651843182 -0.000930285428 -1211.58671687493 -0.000198443109 -1211.58672509599 -0.000008221058 -1211.58663150404 0.000093591951 -1211.58665185385 -0.000020349816 -1211.58664665558 0.000005198277 -1211.58665300638 -0.000006350801 -1211.58665315679 -0.000000150408 -1211.58665315936 -0.000000002570 -1211.58665315961 -0.000000000254 -1211.58665315969 -0.000000000075 -1211.58665315961 0.000000000075 -1211.58665316 18 1.207403110881e+03 -7.997866924726e+03 2.989726543207e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 386154 IEndB= 386154 NGot= 939524096 MDV= 939276035 LenX= 939276035 LenY= 939154490 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 9.23133605e-02 -1.50462578e+00 1.07958025e+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 8 8 7 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 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 -0.012889193 0.013197196 0.037069697 -0.008476223 0.027167657 -0.040427376 0.001229841 -0.003987607 0.000848874 0.001583072 0.006016283 0.017419713 -0.007012294 -0.001931681 -0.016787957 0.031288244 -0.026800562 -0.000186227 -0.009096775 0.003613816 0.007752508 -0.004251434 -0.014252883 0.002820539 0.000031521 -0.004693284 0.008359806 0.005140249 0.002419982 -0.001740362 -0.004105810 0.006875299 0.004973923 -0.039028933 -0.039902260 0.009789578 -0.036922908 0.013801409 0.000873568 -0.002351479 -0.000331783 -0.007688646 -0.006038000 0.004814166 0.008992554 -0.005388870 0.000595156 -0.006687340 0.001107453 0.004421020 0.017736123 0.008491232 -0.004035019 -0.019401882 -0.002045257 -0.007771084 -0.004589839 0.013338372 0.018038236 0.018753729 0.007649568 0.011579688 -0.026131571 0.015830267 -0.001658169 0.017473047 0.010511161 -0.006867759 -0.019959359 0.006143558 0.007652826 0.010814226 0.002972840 0.003947020 -0.013857384 0.007430820 -0.000028750 0.010849041 0.005314260 -0.003893500 -0.011745396 0.008317850 0.010125183 -0.002784435 0.013342974 -0.002801822 -0.001938061 0.005991743 -0.001942754 0.007891421 -0.001395517 0.003347785 -0.001662882 0.004758827 -0.006432891 -0.003559905 -0.007389136 -0.000551551 -0.006985822 -0.002187611 -0.002256357 -0.002303272 0.005780800 -0.009968344 0.003070555 0.001467110 0.002196960 -0.000588405 -0.002003749 -0.000136565 -0.002670614 -0.005892965 -0.005302520 0.009469235 -0.001694549 0.002983080 0.000221544 0.006645762 -0.002487723 0.001246277 -0.006927842 0.004840785 0.002371180 0.004637129 -0.000285677 0.002897794 0.004115481 -0.000942802 -0.003787650 -0.005209801 0.001244216 0.003869486 -0.006323821 0.000469336 -0.002455746 -0.003911111 0.005287031 -0.002722425 -0.004132850 -0.006540557 0.000682011 0.005195802 -0.002206579 -0.004520936 -0.002947742 -0.003730978 0.004625042 -0.003905085 -0.004737605 -0.002345677 -0.004793394 0.002038405 0.004137101 -0.005645675 0.001175229 -0.003006025 0.003353301 0.003759670 0.004899720 0.001803058 0.002019501 -0.006472447 0.004587227 0.000432020 0.005303465 0.002929045 -0.001515784 -0.006091055 0.004239915 0.005154974 -0.001380104 0.006739538 -0.001219082 -0.000732957 0.040427376 0.010346803 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1211.63519790042 -1211.63518363278 0.000014267634 -1211.63518812804 -0.000004495255 -1211.63533745129 -0.000149323250 -1211.63535142132 -0.000013970036 -1211.63534765897 0.000003762357 -1211.63535209734 -0.000004438377 -1211.63535212393 -0.000000026582 -1211.63535212482 -0.000000000894 -1211.63535212489 -0.000000000073 -1211.63535212490 -0.000000000009 -1211.63535212 11 1.205297762373e+03 -7.875837430265e+03 2.930182518820e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 386154 IEndB= 386154 NGot= 939524096 MDV= 939276035 LenX= 939276035 LenY= 939154490 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. (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 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V V V V V V V V V V V V V V V V V V -18.792737 -18.683566 -14.133043 -9.962919 -9.954990 -9.948215 -9.939511 -9.938763 -9.910335 -9.908784 -9.907925 -9.907483 -9.907348 -9.904402 -9.904011 -9.902134 -9.901917 -9.900946 -9.900586 -9.899866 -9.899728 -9.899591 -9.899128 -9.898489 -9.897017 -9.896078 -9.895906 -9.891833 -9.878820 -0.968577 -0.948884 -0.786244 -0.772777 -0.766576 -0.748955 -0.734999 -0.713297 -0.692753 -0.675841 -0.673785 -0.671804 -0.666901 -0.664996 -0.660060 -0.630825 -0.607865 -0.572726 -0.556643 -0.549365 -0.538394 -0.535893 -0.534210 -0.529047 -0.515409 -0.489095 -0.481445 -0.462567 -0.461025 -0.452132 -0.439344 -0.436037 -0.423689 -0.420458 -0.419886 -0.405071 -0.397661 -0.396643 -0.392589 -0.387222 -0.385511 -0.383182 -0.377101 -0.370897 -0.367491 -0.364776 -0.363018 -0.361596 -0.355286 -0.352066 -0.349925 -0.331228 -0.329141 -0.327944 -0.321824 -0.320079 -0.313195 -0.312911 -0.311123 -0.302279 -0.294921 -0.291890 -0.286329 -0.281866 -0.277500 -0.270854 -0.240021 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2.619598 2.754253 2.759581 2.892331 2.658400 2.795896 2.773178 2.909469 3.016382 2.847247 2.658274 2.766250 2.942913 2.760470 2.848865 3.104173 2.799815 2.782925 2.896483 3.174594 3.422859 2.932838 3.701007 4.906587 5.363390 57.409892 57.406254 57.406125 57.396674 57.412990 57.398083 57.406379 57.398218 57.405672 57.408657 57.407487 57.402678 57.400928 57.402029 57.386802 57.378858 57.397072 57.397976 57.396693 57.402653 57.403127 57.399966 57.381563 57.379244 57.381950 57.406370 80.069054 105.849388 105.841214 1.205297762373D+03 PT17554.500S Fri Jun 2 22:01:19 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|29 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S|49 H 1S|2S|50 H 1S|2S|51 H 1S|2S|52 H 1S|2S|53 H 1S|2S|54 H 1S|2S|55 H 1S|2S|56 H 1S|2S|57 H 1S|2S|58 H 1S|2S 1.13217 0.85952 0.93280 0.89154 0.99994 1.24397 1.24003 0.17466 0.41175 0.37107 1.13269 0.85911 0.96140 0.98487 1.28204 1.11306 0.91655 0.51924 0.40803 0.28919 1.15950 0.83072 0.85239 0.70557 0.99907 0.99100 0.98680 0.16747 0.13657 0.11649 1.17432 0.81397 0.74046 0.60746 0.85754 0.92717 0.85771 0.06875 0.22927 0.10985 1.17428 0.81412 0.74470 0.61956 0.83924 0.92227 0.87442 0.04730 0.15303 0.13242 1.17429 0.81376 0.74153 0.52147 0.90578 0.90904 0.80305 -0.09535 0.02001 0.30396 1.17442 0.81379 0.75019 0.44381 0.89290 0.90440 0.77337 -0.09610 -0.07863 0.24046 1.17430 0.81415 0.74470 0.66999 0.94310 0.79170 0.94866 0.20672 0.09442 0.21092 1.17432 0.81412 0.74715 0.65674 0.79293 0.96779 0.91635 0.10013 0.21919 0.17344 1.17426 0.81376 0.75212 0.43506 0.92221 0.80043 0.92325 -0.16001 0.18466 -0.22528 1.17422 0.81411 0.72212 0.68217 0.91613 0.88607 0.89004 0.16161 0.15030 0.13567 1.17429 0.81371 0.75483 0.42480 0.83295 0.86206 0.94271 0.03074 0.00755 -0.25126 1.17429 0.81372 0.75513 0.42900 0.92006 0.78478 0.93405 -0.15881 0.19431 -0.22312 1.17437 0.81397 0.77580 0.26883 0.78065 0.82686 0.96641 -0.04197 0.18205 -0.09495 1.17436 0.81395 0.75202 0.53580 0.92543 0.77319 0.93288 0.09616 0.23083 0.14937 1.17435 0.81388 0.75035 0.55344 0.92188 0.77346 0.93622 0.07138 0.24150 0.18847 1.17430 0.81405 0.74803 0.53350 0.92632 0.79535 0.92969 0.06116 0.24594 0.16531 1.17426 0.81402 0.74627 0.53187 0.93801 0.80557 0.92171 0.07335 0.26847 0.12144 1.17422 0.81430 0.72693 0.68199 0.91845 0.91536 0.88931 0.22374 0.21138 0.16650 1.17432 0.81393 0.75216 0.53010 0.83644 0.86773 0.94488 0.15714 0.10712 0.21591 1.17432 0.81393 0.75213 0.53094 0.83942 0.87070 0.93845 0.18416 0.14526 0.15353 1.17433 0.81394 0.75144 0.53238 0.92435 0.78366 0.93710 0.05383 0.22753 0.21290 1.17433 0.81392 0.75204 0.53221 0.92932 0.78325 0.93215 0.09877 0.22597 0.17893 1.17438 0.81407 0.75531 0.51196 0.82889 0.86107 0.93529 0.17601 0.13818 0.05185 1.17438 0.81407 0.75537 0.51131 0.82563 0.85667 0.94274 0.13909 0.09078 0.13621 1.17438 0.81409 0.75554 0.50858 0.92889 0.76483 0.93143 0.05650 0.22665 0.07812 1.17438 0.81408 0.75551 0.50924 0.92430 0.76619 0.93500 0.00084 0.24003 0.12379 1.17437 0.81413 0.75453 0.51986 0.83711 0.87102 0.92036 0.20118 0.18348 -0.02449 1.17437 0.81414 0.75447 0.51884 0.93819 0.77568 0.91471 0.14900 0.23204 -0.01893 0.51718 0.27988 0.51264 0.21290 0.52379 0.26102 0.51292 0.21553 0.51282 0.24012 0.51687 0.27692 0.51144 0.21396 0.51080 0.22925 0.51679 0.28673 0.51149 0.22884 0.51771 0.25320 0.51772 0.24893 0.51965 0.23741 0.52011 0.23693 0.51621 0.23082 0.52014 0.21843 0.51753 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144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|29 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S|49 H 1S|2S|50 H 1S|2S|51 H 1S|2S|52 H 1S|2S|53 H 1S|2S|54 H 1S|2S|55 H 1S|2S|56 H 1S|2S|57 H 1S|2S|58 H 1S|2S 1.13232 0.85937 0.94224 0.91076 0.98335 1.21673 1.23136 0.20062 0.39593 0.40492 1.13280 0.85904 0.96964 0.98736 1.24146 1.28320 0.74286 0.49224 0.53317 0.21194 1.15961 0.83069 0.85017 0.74470 0.98054 0.98252 0.96296 0.17929 0.16181 0.12670 1.17438 0.81400 0.73825 0.63718 0.81700 0.90112 0.89747 0.06070 0.15686 0.16521 1.17439 0.81412 0.74660 0.62746 0.79695 0.87266 0.92061 0.05183 0.13945 0.16483 1.17435 0.81377 0.74400 0.47349 0.88900 0.90839 0.79543 -0.09245 -0.06490 0.26380 1.17441 0.81381 0.74457 0.49251 0.88101 0.90764 0.77610 -0.09988 -0.08520 0.22029 1.17434 0.81419 0.74299 0.67517 0.96637 0.77596 0.91862 0.22274 0.10007 0.18171 1.17436 0.81417 0.74460 0.67108 0.79619 0.90766 0.95498 0.11047 0.19063 0.20248 1.17433 0.81383 0.74416 0.50207 0.90114 0.85764 0.84565 -0.10986 0.01427 -0.02889 1.17426 0.81414 0.71791 0.71767 0.92719 0.86350 0.88165 0.20266 0.11566 0.14226 1.17438 0.81378 0.74817 0.50396 0.86382 0.88390 0.84228 -0.03640 -0.05876 -0.01574 1.17438 0.81381 0.74968 0.48866 0.90015 0.81384 0.87614 -0.11648 0.10342 -0.12721 1.17447 0.81401 0.77537 0.31658 0.76115 0.88559 0.88234 -0.05299 0.05560 0.04318 1.17440 0.81396 0.75259 0.56058 0.92547 0.84673 0.83479 0.07209 0.18626 0.20774 1.17439 0.81388 0.74877 0.57973 0.91703 0.84491 0.84669 0.06358 0.21336 0.20576 1.17434 0.81408 0.74727 0.55543 0.92041 0.85934 0.85136 0.06553 0.20281 0.19506 1.17430 0.81409 0.74321 0.55123 0.92773 0.85742 0.85677 0.05879 0.19806 0.19147 1.17426 0.81434 0.72551 0.68936 0.92729 0.88659 0.88431 0.23495 0.18132 0.17126 1.17439 0.81393 0.75245 0.56316 0.85005 0.90838 0.84933 0.14070 0.11517 0.23393 1.17439 0.81396 0.75165 0.56082 0.87765 0.89139 0.84087 0.20843 0.06669 0.21796 1.17438 0.81400 0.74969 0.55784 0.91231 0.81280 0.88871 0.06090 0.21896 0.22943 1.17440 0.81393 0.75352 0.56003 0.91835 0.80606 0.88147 0.09731 0.21423 0.16841 1.17441 0.81413 0.75407 0.52711 0.86759 0.89321 0.84528 0.19485 0.01239 0.14808 1.17441 0.81413 0.75405 0.52675 0.85753 0.90175 0.84606 0.07725 0.11063 0.16948 1.17441 0.81413 0.75366 0.52979 0.91429 0.80821 0.88208 0.06330 0.21585 0.08607 1.17441 0.81412 0.75462 0.52508 0.90942 0.80383 0.89159 0.01412 0.18783 0.15534 1.17442 0.81416 0.75422 0.54241 0.85793 0.90836 0.83475 0.11835 0.14544 0.10157 1.17442 0.81416 0.75413 0.54202 0.92720 0.80254 0.87217 0.14330 0.17249 0.04716 0.51175 0.26883 0.51160 0.23556 0.51553 0.28119 0.50438 0.22300 0.50859 0.22969 0.51005 0.28755 0.51095 0.23632 0.50911 0.23893 0.51012 0.28638 0.50861 0.22506 0.51401 0.27471 0.51431 0.23173 0.51530 0.23028 0.51689 0.24058 0.51228 0.24090 0.51581 0.22701 0.51238 0.27620 0.51155 0.27305 0.51016 0.25225 0.51629 0.22900 0.51566 0.23290 0.51760 0.25519 0.51606 0.22944 0.51641 0.25959 0.51637 0.26024 0.51650 0.26130 0.51622 0.25868 0.51615 0.25831 0.51608 0.25766 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 O O N C C C C 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 H -0.277595 -0.453700 0.020998 -0.362158 -0.308908 0.095105 0.174756 -0.572167 -0.566609 0.285670 -0.556911 0.280608 0.323594 0.344715 -0.374621 -0.408087 -0.385607 -0.373067 -0.689188 -0.401505 -0.403812 -0.419012 -0.387700 -0.231110 -0.232059 -0.241796 -0.230370 -0.251607 -0.249589 0.219417 0.252832 0.203282 0.272621 0.261723 0.202396 0.252726 0.251956 0.203497 0.266326 0.211272 0.253967 0.254425 0.242532 0.246824 0.257183 0.211427 0.215407 0.237582 0.254712 0.251440 0.227207 0.254503 0.223996 0.223390 0.222194 0.225100 0.225533 0.226259 0.00000 -1.04006635e+00 -2.24443592e-01 1.32927783e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.6436 -0.5705 3.3787 4.3278 -127.1358 -164.8481 -178.5190 1.5339 -23.0053 -6.6818 29.6985 -8.0138 -21.6847 1.5339 -23.0053 -6.6818 -297.0955 78.3392 30.2311 12.1312 7.2139 194.4737 96.1945 28.5600 9.9385 9.9928 -16624.3144 -3560.3932 -970.6888 -115.5379 -1468.4771 145.3808 -150.7360 -399.3235 -80.4655 -3916.3993 -4125.3906 -754.2098 -233.1810 -24.8907 -75.9382 0 -1211.6353521 7.083E-9 3.32E-5 22.0801275,-5.958093,-16.1220345,1.1403915,-17.1038925,-4.9677758 C01 [X(C26H29N1O2)] -1.0400663 -0.2244436 1.3292778 @ -0.000003802 -0.000114532 -0.000030022 0.000040935 -0.000005862 -0.000058569 -0.000068743 -0.000004524 0.000162086 -0.000025694 0.000005417 -0.000018272 0.000076356 0.000129961 0.000086452 0.000048075 -0.000038199 -0.000027098 0.000023714 0.000080147 -0.000009423 -0.000019080 0.000008389 -0.000034620 0.000031060 -0.000000297 0.000002406 0.000031884 0.000033266 0.000060206 -0.000087370 -0.000015143 0.000048643 -0.000086264 -0.000050876 0.000002526 -0.000065306 -0.000020408 0.000015645 -0.000087773 0.000042101 0.000000210 0.000015276 -0.000027934 -0.000036254 -0.000094391 0.000017887 -0.000000016 -0.000013396 -0.000008923 -0.000008706 0.000077843 -0.000043185 -0.000026004 0.000020171 -0.000005408 -0.000016459 0.000053786 0.000078384 0.000010144 0.000008622 0.000038733 0.000014612 0.000030966 -0.000019225 -0.000026910 0.000051886 -0.000010185 -0.000030952 -0.000037330 -0.000047716 0.000007671 0.000012818 -0.000012716 0.000007501 -0.000004797 0.000020384 -0.000008304 0.000005515 -0.000009332 0.000017030 -0.000009425 0.000006026 -0.000014309 -0.000014119 0.000010482 -0.000000036 0.000020301 0.000004885 -0.000024121 -0.000005973 -0.000016157 -0.000034225 -0.000012975 -0.000019984 -0.000036774 0.000025188 -0.000010375 0.000009666 0.000012039 0.000004891 -0.000005465 0.000013997 0.000006163 -0.000003176 -0.000011916 -0.000000436 0.000002176 -0.000008629 0.000009967 0.000001741 0.000005215 -0.000018708 -0.000011861 -0.000005653 -0.000009057 -0.000012572 0.000021942 -0.000013692 -0.000010394 0.000028331 -0.000001443 -0.000022456 0.000007630 0.000007032 0.000002715 -0.000000465 0.000005982 -0.000005623 0.000024416 0.000002221 -0.000007182 -0.000001731 0.000011380 -0.000000592 0.000014227 -0.000017233 0.000013451 -0.000000784 0.000011922 -0.000001694 -0.000001365 0.000010321 0.000007754 0.000001692 0.000003278 0.000008209 -0.000001125 -0.000007645 -0.000002065 -0.000006863 0.000015114 0.000011518 -0.000002902 -0.000000563 0.000018139 0.000000080 -0.000001258 -0.000006798 -0.000000750 -0.000003574 0.000009109 -0.000006792 0.000001667 0.000002912 -0.000006356 -0.000002713 0.000004838 -0.000002141 -0.000005547 -0.000000226 -0.000010055 -0.000003152 0.000003820 358.2836999999997 AuxInfo=1/0/N:19,8,9,11,29,28,26,27,24,25,22,23,20,21,15,16,17,18,4,5,13,12,10,14,7,6,3,2,1/E:(2,3)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,21.3,22.3,23.3,24.3,25.3,26.3,27.4,28.1/rA:58OO1N4CCC3C3CCC3CC3C3C3C3C3C3C3CC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s3;s1s4;;s6;s3;s3;s6;s7;s6;s7;s1;s10;s10;s14s15;s14s16;s11;s12;s12;s13;s13;s20;s21;s22;s23;s24s25;s26s27;s4;s4;s5;s5;s8;s8;s8;s9;s9;s9;s11;s11;s15;s16;s17;s18;s19;s19;s19;s20;s21;s22;s23;s24;s25;s26;s27;s28;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2035 CBGUSER 000063060 EM64L-G09RevD.01 2-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 168 C1[X(C26H29NO2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 358.2836999999997 0 1 AuxInfo=1/0/N:19,8,9,11,29,28,26,27,24,25,22,23,20,21,15,16,17,18,4,5,13,12,10,14,7,6,3,2,1/E:(2,3)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,21.3,22.3,23.3,24.3,25.3,26.3,27.4,28.1/rA:58OO1N4CCC3C3CCC3CC3C3C3C3C3C3C3CC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s3;s1s4;;s6;s3;s3;s6;s7;s6;s7;s1;s10;s10;s14s15;s14s16;s11;s12;s12;s13;s13;s20;s21;s22;s23;s24s25;s26s27;s4;s4;s5;s5;s8;s8;s8;s9;s9;s9;s11;s11;s15;s16;s17;s18;s19;s19;s19;s20;s21;s22;s23;s24;s25;s26;s27;s28;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-15452.inp" -scrdir="/scratch/" chk=000063060-Freq.chk nprocshared=4 mem=7GB #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 000063060 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 16 16 14 12 12 12 12 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 1 15.9949146 15.9949146 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 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 0 0 2 0 0 0 0 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 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000169 0.000045 0.072250 0.018736 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -6.791421e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2528.7217629182 348 812 348 104 104 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 58 58 58 1.00e+00 60 F C26H29NO2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 358.2836999999997 AuxInfo=1/0/N:19,8,9,11,29,28,26,27,24,25,22,23,20,21,15,16,17,18,4,5,13,12,10,14,7,6,3,2,1/E:(2,3)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,21.3,22.3,23.3,24.3,25.3,26.3,27.4,28.1/rA:58OO1N4CCC3C3CCC3CC3C3C3C3C3C3C3CC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s3;s1s4;;s6;s3;s3;s6;s7;s6;s7;s1;s10;s10;s14s15;s14s16;s11;s12;s12;s13;s13;s20;s21;s22;s23;s24s25;s26s27;s4;s4;s5;s5;s8;s8;s8;s9;s9;s9;s11;s11;s15;s16;s17;s18;s19;s19;s19;s20;s21;s22;s23;s24;s25;s26;s27;s28;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3319852 0.0604342 0.0540564 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= 27028 NPrTT= 137199 LenC2= 20327 LenP2D= 61236. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 348 RedAO= T EigKep= 5.88D-04 NBF= 348 NBsUse= 348 1.00D-06 EigRej= -1.00D+00 NBFU= 348 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= 323 323 323 323 323 MxSgAt= 58 MxSgA2= 58. 1 Closed 1 0 1 -1211.10416759701 -1210.89195412503 0.212213471972 -1211.40263455350 -0.510680428466 -1211.60732936188 -0.204694808381 -1211.62782867386 -0.020499311974 -1211.63452487600 -0.006696202142 -1211.63512465653 -0.000599780533 -1211.63523691537 -0.000112258836 -1211.63525566346 -0.000018748092 -1211.63530932104 -0.000053657585 -1211.63532400286 -0.000014681821 -1211.63531684833 0.000007154538 -1211.63532864272 -0.000011794391 -1211.63532902982 -0.000000387107 -1211.63532904157 -0.000000011742 -1211.63532904190 -0.000000000337 -1211.63532904196 -0.000000000060 -1211.63532904196 0.000000000006 -1211.63532904 18 1.205297856238e+03 -7.875837618161e+03 2.930182669963e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 386734 IEndB= 386734 NGot= 939524096 MDV= 939275455 LenX= 939275455 LenY= 939153910 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 58. Will process 59 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=11111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523164 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 620000000 NMat= 177 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 177 NMatS0= 177 NMatT0= 0 NMatD0= 177 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 177 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 174 vectors produced by pass 0 Test12= 2.54D-14 1.00D-09 XBig12= 8.51D+02 1.56D+01. AX will form 174 AO Fock derivatives at one time. 174 vectors produced by pass 1 Test12= 2.54D-14 1.00D-09 XBig12= 1.89D+02 2.01D+00. 174 vectors produced by pass 2 Test12= 2.54D-14 1.00D-09 XBig12= 6.70D-01 5.13D-02. 174 vectors produced by pass 3 Test12= 2.54D-14 1.00D-09 XBig12= 2.33D-04 9.45D-04. 106 vectors produced by pass 4 Test12= 2.54D-14 1.00D-09 XBig12= 3.63D-08 1.75D-05. 9 vectors produced by pass 5 Test12= 2.54D-14 1.00D-09 XBig12= 4.26D-12 1.24D-07. 3 vectors produced by pass 6 Test12= 2.54D-14 1.00D-09 XBig12= 2.67D-15 3.28D-09. InvSVY: IOpt=1 It= 1 EMax= 4.62D-14 Solved reduced A of dimension 814 with 177 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 321.01 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 449.373 17.351 295.711 -0.710 8.312 217.957 711.416 50.131 546.489 15.836 22.093 455.436 (Enter /mnt/data/applications/G09/g09/l716.exe) PT11931S Fri Jun 2 22:51:23 2017 -18.79273 -18.68357 -14.13304 -9.96292 -9.95499 -9.94822 -9.93951 -9.93876 -9.91033 -9.90878 -9.90792 -9.90748 -9.90734 -9.90440 -9.90401 -9.90214 -9.90191 -9.90094 -9.90059 -9.89986 -9.89973 -9.89959 -9.89913 -9.89849 -9.89701 -9.89608 -9.89590 -9.89183 -9.87882 -0.96858 -0.94888 -0.78624 -0.77278 -0.76658 -0.74896 -0.73500 -0.71330 -0.69275 -0.67584 -0.67379 -0.67180 -0.66690 -0.66499 -0.66006 -0.63082 -0.60787 -0.57272 -0.55664 -0.54936 -0.53839 -0.53589 -0.53421 -0.52905 -0.51541 -0.48910 -0.48145 -0.46257 -0.46103 -0.45213 -0.43934 -0.43604 -0.42369 -0.42046 -0.41989 -0.40507 -0.39766 -0.39664 -0.39259 -0.38722 -0.38551 -0.38318 -0.37710 -0.37090 -0.36749 -0.36477 -0.36302 -0.36159 -0.35529 -0.35207 -0.34993 -0.33123 -0.32914 -0.32794 -0.32183 -0.32008 -0.31319 -0.31291 -0.31112 -0.30228 -0.29492 -0.29189 -0.28633 -0.28187 -0.27750 -0.27085 -0.24002 -0.22777 -0.22657 -0.21941 -0.21571 -0.20123 -0.17197 -0.14916 -0.14896 -0.06394 -0.04011 -0.03584 -0.02883 -0.02557 -0.02003 0.01694 0.02499 0.05795 0.06520 0.07210 0.07606 0.08402 0.09031 0.09285 0.09864 0.10164 0.10603 0.10949 0.11389 0.11442 0.11704 0.12138 0.13097 0.13409 0.13604 0.13790 0.14098 0.14273 0.14637 0.14746 0.15245 0.15557 0.15625 0.15889 0.16246 0.16500 0.16684 0.17198 0.17673 0.17919 0.18258 0.18771 0.19917 0.20267 0.20426 0.20635 0.21009 0.21486 0.21738 0.22021 0.22274 0.23048 0.23186 0.23628 0.24010 0.24283 0.25586 0.25731 0.26110 0.26479 0.26903 0.27359 0.28164 0.28232 0.28524 0.29114 0.29448 0.29851 0.30346 0.30463 0.30949 0.31747 0.31921 0.32023 0.32172 0.33182 0.33333 0.33427 0.33775 0.34312 0.34844 0.35252 0.35597 0.36027 0.36403 0.36836 0.37070 0.37291 0.38021 0.38325 0.38476 0.39099 0.39477 0.39951 0.40351 0.40662 0.40973 0.41230 0.41786 0.41939 0.42540 0.42841 0.42923 0.43871 0.44549 0.44961 0.45070 0.45542 0.45798 0.46497 0.47089 0.47270 0.47742 0.48189 0.49719 0.50789 0.51641 0.52416 0.53169 0.54641 0.55434 0.56511 0.57510 0.57928 0.59571 0.59802 0.60629 0.60996 0.61581 0.62277 0.62846 0.63244 0.63707 0.63725 0.64191 0.65081 0.65985 0.67070 0.67536 0.69136 0.69807 0.70448 0.70815 0.71360 0.73443 0.74518 0.75637 0.76431 0.79020 0.81281 0.81732 0.83127 0.84591 0.85638 0.87072 0.88074 0.89265 0.90241 0.90782 0.91184 0.91651 0.91839 0.92872 0.94093 0.94455 0.94874 0.96517 0.97187 0.97538 0.98572 0.99427 1.00073 1.01054 1.03174 1.03725 1.05204 1.05785 1.05973 1.07494 1.08518 1.09610 1.09908 1.11082 1.11732 1.11995 1.13164 1.13594 1.14057 1.15667 1.16456 1.17312 1.17783 1.19201 1.20585 1.20918 1.22315 1.23316 1.24502 1.25525 1.26959 1.29024 1.30028 1.31382 1.36491 1.38262 1.39878 1.41564 1.45351 1.49725 1.50718 1.52594 1.52680 1.64110 1.81409 22.28216 22.40366 22.43124 22.48683 22.52194 22.53621 22.56087 22.56512 22.56835 22.57409 22.58089 22.59483 22.61086 22.62308 22.62630 22.65768 22.66751 22.68522 22.69090 22.70143 22.70297 22.73263 22.78582 22.78867 22.79808 22.80896 31.43056 41.54575 41.56822 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 O O N C C C C 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 H -0.277626 -0.453704 0.021010 -0.362216 -0.308852 0.095205 0.174816 -0.572165 -0.566613 0.285735 -0.557059 0.280731 0.323692 0.344880 -0.374640 -0.408117 -0.385563 -0.373225 -0.689108 -0.401626 -0.403854 -0.419081 -0.387739 -0.231134 -0.232114 -0.241831 -0.230370 -0.251595 -0.249585 0.219426 0.252839 0.203262 0.272601 0.261727 0.202395 0.252723 0.251958 0.203498 0.266330 0.211308 0.253974 0.254416 0.242508 0.246818 0.257203 0.211403 0.215391 0.237569 0.254728 0.251439 0.227214 0.254521 0.224006 0.223405 0.222212 0.225099 0.225528 0.226249 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 O O N C C C C C C C C C C C C C C C C C C C C C C C C C C -0.277626 -0.453704 0.021010 0.110049 0.167011 0.095205 0.174816 0.144680 0.155173 0.285735 -0.091777 0.280731 0.323692 0.344880 -0.120224 -0.165609 -0.138745 -0.116023 -0.024745 -0.146899 -0.152415 -0.191868 -0.133218 -0.007128 -0.008708 -0.019620 -0.005271 -0.026067 -0.023336 0.00000 1.00658003e+00 -1.64050415e-01 -1.36342533e+00 4.49373141e+02 1.73507650e+01 2.95710752e+02 -7.10076398e-01 8.31227980e+00 2.17957065e+02 -2.8319 -0.1033 -0.0011 0.0003 0.0012 5.2346 16.3829 24.3029 28.5184 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 16.3316 24.2779 28.4240 40.8948 46.1041 51.3486 56.0371 62.1461 69.9798 78.5945 98.8572 102.7279 140.8328 141.3130 160.4531 175.1504 194.9001 203.9103 208.0418 223.4233 248.6708 254.0233 276.3567 287.6789 311.2886 318.7778 338.3827 357.3169 369.0938 403.5192 406.3353 408.2878 417.5880 434.5693 443.1338 456.8678 485.4237 502.3147 520.5801 537.2866 558.9102 596.6295 612.4536 614.8807 618.0716 634.2570 659.7157 685.1404 701.5738 704.9209 725.0888 737.2003 760.3027 769.8714 780.5340 799.2320 811.4207 826.1563 829.7716 844.2851 848.9773 851.3284 855.1837 880.2521 883.3447 891.1381 917.5470 925.7401 946.5108 960.3076 968.7604 975.1760 979.1786 980.7092 988.0119 989.0309 992.2803 994.4187 1004.1425 1024.3919 1027.2355 1045.5126 1049.1662 1058.9081 1081.5241 1086.1169 1087.8566 1102.4332 1106.7739 1117.2948 1138.8423 1160.5100 1170.6780 1171.1142 1177.1852 1183.1672 1189.6509 1191.8014 1211.4610 1220.4585 1227.5397 1245.5568 1266.9747 1283.2179 1288.3595 1306.0274 1311.9452 1312.6735 1318.2324 1322.8209 1356.9445 1368.9959 1373.2985 1381.8086 1386.5580 1395.6401 1416.2463 1417.5411 1430.7474 1432.2732 1432.5868 1452.9163 1455.2120 1460.7503 1468.9885 1473.1816 1475.6477 1477.5013 1480.1472 1485.8245 1488.2215 1498.3200 1569.3114 1573.1263 1579.6083 1591.5800 1605.6244 1606.3183 1615.6502 2965.7199 2979.3114 2983.3109 2989.9706 2997.1556 3018.2262 3058.5392 3072.6076 3076.2625 3086.6599 3105.1692 3114.5909 3118.1234 3120.2324 3122.2247 3126.4410 3127.9311 3138.3267 3138.8209 3140.6079 3140.8214 3149.4497 3150.2484 3150.8649 3156.8244 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