Gaussian 09 GINC-KIMIK2023 CBGUSER 000052922 EM64L-G09RevD.01 18-May-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 298.2301999999998 0 1 AuxInfo=1/0/N:19,23,24,12,17,18,9,8,7,22,20,21,5,15,16,4,13,14,10,6,11,3,2,1/E:(2,3)(5,6)(11,12)(14,15)/CRV:10.3,11.3,12.3,14.3,15.3,19.3,21.3,23.1/rA:59OO1NCCCCCCC3C3CCCC3C3CCCC3C3C3CCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s7;s8;s6;s1s2s6;s9;s3;s1s13;s10;s10;s3;s3;s12;s15;s16;s20s21;s17;s18;s4;s4;s5;s5;s6;s7;s7;s8;s8;s9;s9;s12;s12;s13;s13;s14;s14;s15;s16;s17;s17;s18;s18;s19;s19;s19;s20;s21;s22;s23;s23;s23;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-25880.inp" -scrdir="/scratch/" chk=000052922.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 000052922 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 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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 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 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 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 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 R57 R58 R59 1 1 2 3 3 3 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 12 12 12 13 13 13 14 14 15 15 16 16 17 17 17 18 18 18 19 19 19 20 20 21 21 22 23 23 23 24 24 24 11 14 11 13 17 18 5 6 25 26 7 27 28 10 11 29 8 30 31 9 32 33 12 34 35 15 16 19 36 37 14 38 39 40 41 20 42 21 43 23 44 45 24 46 47 48 49 50 22 51 22 52 53 54 55 56 57 58 59 1.3676 1.4311 1.2241 1.4552 1.4651 1.465 1.5341 1.5441 1.0979 1.0975 1.5327 1.097 1.0952 1.5212 1.5255 1.0995 1.5311 1.0968 1.097 1.5321 1.0968 1.097 1.5291 1.0972 1.097 1.3949 1.395 1.5211 1.096 1.0961 1.5203 1.0987 1.0981 1.0947 1.0971 1.3949 1.0859 1.3948 1.0866 1.5193 1.0952 1.0978 1.5193 1.0958 1.0958 1.0945 1.0947 1.0947 1.3949 1.0862 1.3947 1.0861 1.0861 1.0934 1.0934 1.0969 1.0955 1.0941 1.0959 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 A105 A106 A107 A108 A109 11 13 13 17 5 5 5 6 6 25 4 4 4 7 7 27 4 4 4 10 10 11 5 5 5 8 8 30 7 7 7 9 9 32 8 8 8 12 12 34 6 6 15 1 1 2 9 9 9 19 19 36 3 3 3 14 14 38 1 1 1 13 13 40 10 10 20 10 10 21 3 3 3 23 23 44 3 3 3 24 24 46 12 12 12 48 48 49 15 15 22 16 16 22 20 20 21 17 17 17 54 54 55 18 18 18 57 57 58 1 3 3 3 4 4 4 4 4 4 5 5 5 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 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 23 23 23 24 24 24 24 24 24 14 17 18 18 6 25 26 25 26 26 7 27 28 27 28 28 10 11 29 11 29 29 8 30 31 30 31 31 9 32 33 32 33 33 12 34 35 34 35 35 15 16 16 2 6 6 19 36 37 36 37 37 14 38 39 38 39 39 13 40 41 40 41 41 20 42 42 21 43 43 23 44 45 44 45 45 24 46 47 46 47 47 48 49 50 49 50 50 22 51 51 22 52 52 21 53 53 54 55 56 55 56 56 57 58 59 58 59 59 115.5893 110.7225 110.7142 110.1721 112.7313 107.4403 108.9346 109.6886 110.7321 107.1063 113.2259 109.2074 110.0782 108.8836 108.2445 107.0053 114.0489 109.2652 108.1151 111.424 106.017 107.6861 113.1783 109.1173 109.2041 109.3861 108.9453 106.8114 113.2606 109.2371 109.0989 109.1485 109.0922 106.8 113.3559 108.8464 109.1697 109.3227 109.1912 106.7421 120.0083 119.9965 119.9952 125.3545 109.3855 125.2597 111.3768 109.7847 109.7808 109.126 109.4202 107.2581 110.6767 111.051 113.1251 106.8278 109.1551 105.7031 108.7506 107.8974 109.1176 111.743 110.2349 109.0347 119.9976 121.6885 118.3066 120.0033 120.7666 119.2299 111.181 112.1123 109.1951 110.7398 109.0656 104.2784 111.1818 114.1079 109.2546 110.6645 105.6315 105.4862 110.2387 110.9941 111.0266 108.0851 108.0653 108.3247 119.9985 120.0214 119.9796 119.9978 120.0093 119.9928 120.0076 119.991 120.0014 113.6724 113.3886 108.4362 109.0839 105.9201 105.7667 111.7218 112.6368 109.5227 108.8833 107.2133 106.595 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 14 14 11 11 11 17 17 17 18 18 18 13 13 13 18 18 18 13 13 13 17 17 17 6 6 6 25 25 25 26 26 26 5 5 5 25 25 25 26 26 26 4 4 4 27 27 27 28 28 28 4 4 11 11 29 29 4 4 10 10 29 29 5 5 5 30 30 30 31 31 31 7 7 7 32 32 32 33 33 33 8 8 8 34 34 34 35 35 35 6 6 16 16 6 6 15 15 9 9 9 36 36 36 37 37 37 3 3 3 38 38 38 39 39 39 10 10 42 42 10 10 43 43 3 3 3 44 44 44 45 45 45 3 3 3 46 46 46 47 47 47 15 15 51 51 16 16 52 52 1 1 1 1 1 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 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 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 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 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 20 20 20 20 21 21 21 21 11 11 14 14 14 13 13 13 13 13 13 17 17 17 17 17 17 18 18 18 18 18 18 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 11 11 11 11 11 11 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 12 12 12 15 15 15 15 16 16 16 16 19 19 19 19 19 19 19 19 19 14 14 14 14 14 14 14 14 14 20 20 20 20 21 21 21 21 23 23 23 23 23 23 23 23 23 24 24 24 24 24 24 24 24 24 22 22 22 22 22 22 22 22 2 6 13 40 41 14 38 39 14 38 39 23 44 45 23 44 45 24 46 47 24 46 47 7 27 28 7 27 28 7 27 28 10 11 29 10 11 29 10 11 29 8 30 31 8 30 31 8 30 31 15 16 15 16 15 16 1 2 1 2 1 2 9 32 33 9 32 33 9 32 33 12 34 35 12 34 35 12 34 35 19 36 37 19 36 37 19 36 37 20 42 20 42 21 43 21 43 48 49 50 48 49 50 48 49 50 1 40 41 1 40 41 1 40 41 22 51 22 51 22 52 22 52 54 55 56 54 55 56 54 55 56 57 58 59 57 58 59 57 58 59 21 53 21 53 20 53 20 53 0.004 179.8074 179.997 -58.6219 59.7159 159.2721 40.7947 -77.8718 -78.2323 163.2903 44.6238 62.8153 -172.6173 -57.5719 -59.9956 64.5717 179.6172 177.1812 -56.801 60.9845 -60.003 66.0148 -176.1997 176.2603 54.7634 -62.4354 55.2965 -66.2004 176.6008 -60.4078 178.0953 60.8965 -156.2095 78.3621 -38.5708 -36.5371 -161.9655 81.1016 81.4635 -43.9649 -160.8978 -176.5879 61.369 -55.0463 -54.9092 -176.9523 66.6324 61.0809 -60.9623 -177.3776 -34.2724 145.746 90.0065 -89.9751 -153.1105 26.908 -86.099 93.7047 146.9684 -33.2279 31.1051 -149.0913 -179.5724 58.5466 -57.8631 -57.6796 -179.5606 64.0296 58.7407 -63.1402 -179.55 178.937 -59.1768 56.9854 -59.1325 62.7537 178.9158 57.224 179.1103 -64.7276 177.0793 56.0999 -61.5734 55.4594 -65.5201 176.8066 -60.981 178.0395 60.3662 -179.9865 -0.9907 -0.0049 178.9909 179.9947 0.1572 0.0131 -179.8244 179.8622 60.1354 -60.4146 -58.7737 -178.5006 60.9494 58.3051 -61.4218 178.0282 179.2651 60.267 -61.1477 -59.7209 -178.7189 59.8664 54.1321 -64.866 173.7193 0.0 179.7672 -179.0295 0.7377 -0.0164 -179.9367 179.8236 -0.0966 -57.6615 67.6875 -175.1676 177.0005 -57.6504 59.4945 62.8021 -171.8488 -54.7039 -48.0527 74.8758 -166.6882 -175.9557 -53.0272 65.4088 70.3501 -166.7214 -48.2854 -0.0033 179.9248 -179.7706 0.1574 0.0115 -179.9166 179.9317 0.0037 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 327 354 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 59 59 59 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 23005 NPrTT= 114135 LenC2= 18095 LenP2D= 53025. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 310 RedAO= T EigKep= 9.10D-04 NBF= 310 NBsUse= 310 1.00D-06 EigRej= -1.00D+00 NBFU= 310 Using GEDIIS/GDIIS optimizer. local minimum Step number 13 out of a maximum of 327 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00192 0.00308 0.00326 0.00337 0.00340 0.00355 0.00378 0.00399 0.00485 0.00490 0.00515 0.00527 0.00646 0.00831 0.01021 0.01256 0.01467 0.02048 0.02130 0.02155 0.02157 0.02157 0.02157 0.02158 0.02160 0.02195 0.02341 0.03429 0.03459 0.03460 0.03484 0.03546 0.03624 0.03819 0.04175 0.04417 0.04488 0.04760 0.04801 0.04806 0.04810 0.04837 0.04864 0.04946 0.05130 0.05345 0.05458 0.05530 0.05533 0.05567 0.05613 0.05685 0.05708 0.05714 0.05750 0.05870 0.06358 0.08292 0.08357 0.08418 0.08439 0.08457 0.08743 0.08997 0.09582 0.10121 0.11088 0.12199 0.12233 0.12262 0.12271 0.12291 0.12303 0.12520 0.12922 0.13254 0.13323 0.15493 0.15964 0.15988 0.16000 0.16000 0.16000 0.16001 0.16001 0.16003 0.16008 0.16018 0.16043 0.16051 0.16246 0.17535 0.17852 0.19247 0.20313 0.21042 0.21840 0.21897 0.21910 0.21930 0.21963 0.21999 0.22125 0.22401 0.23243 0.23425 0.23807 0.24208 0.25026 0.25182 0.25916 0.26241 0.28294 0.29120 0.29211 0.29293 0.29458 0.29766 0.29929 0.30251 0.30351 0.30498 0.30609 0.31504 0.33534 0.33790 0.33860 0.33892 0.33929 0.33949 0.33963 0.33996 0.34009 0.34013 0.34018 0.34022 0.34031 0.34042 0.34062 0.34106 0.34123 0.34133 0.34141 0.34191 0.34219 0.34253 0.34270 0.34272 0.34289 0.34296 0.34324 0.34441 0.34465 0.34526 0.35199 0.35258 0.35262 0.35264 0.35310 0.36005 0.36627 0.38502 0.40984 0.42189 0.42495 0.46380 0.46433 0.46496 0.47041 0.49731 0.90239 RFO step: Lambda=-7.59937433D-08. 1 2 3 0.00215514 0.00000201 0.00000000 0.00000072 0.00000002 0.00000002 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 R57 R58 R59 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 A105 A106 A107 A108 A109 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 2.63411 2.82669 2.36951 2.80178 2.80502 2.80755 2.91743 2.94121 2.09310 2.09184 2.91996 2.09851 2.09603 2.90125 2.89166 2.08832 2.92002 2.09713 2.09809 2.92018 2.09844 2.09798 2.92117 2.09828 2.09807 2.68210 2.67784 2.91786 2.09625 2.09622 2.90025 2.08817 2.10672 2.08727 2.08512 2.66827 2.07155 2.67121 2.07298 2.93646 2.08919 2.09132 2.90967 2.11538 2.09091 2.08941 2.09116 2.09111 2.67362 2.07115 2.67134 2.07115 2.07086 2.08957 2.08850 2.08997 2.08675 2.08799 2.08906 2.03134 1.99632 1.97185 2.01543 1.97822 1.91690 1.91476 1.88367 1.89769 1.86920 1.96867 1.91051 1.91156 1.90676 1.90242 1.86078 1.95014 1.92435 1.90538 1.91752 1.89287 1.87158 1.97321 1.90652 1.90937 1.90804 1.90761 1.85537 1.97933 1.90640 1.90611 1.90667 1.90695 1.85421 1.97718 1.90873 1.90855 1.90576 1.90578 1.85378 2.11228 2.09511 2.07544 2.14726 1.93835 2.19748 1.97175 1.90480 1.90471 1.91207 1.91230 1.85451 1.91425 1.90925 1.97250 1.89687 1.90606 1.86305 1.85910 1.90129 1.90241 1.96367 1.94500 1.89116 2.10167 2.08541 2.09597 2.10666 2.08525 2.09127 2.02807 1.88871 1.87271 1.90724 1.90716 1.85188 1.97802 1.95248 1.87230 1.91049 1.89275 1.85217 1.94786 1.93650 1.93660 1.88134 1.88147 1.87724 2.10062 2.08945 2.09311 2.09579 2.09168 2.09572 2.08618 2.09885 2.09816 1.94297 1.94835 1.92292 1.88538 1.88208 1.87963 1.92374 1.95743 1.92142 1.88914 1.89524 1.87512 0.04281 -3.08435 -3.03911 -0.91687 1.14349 2.42686 0.34795 -1.72508 -1.50293 2.70134 0.62831 1.21278 -2.91812 -0.92668 -1.12048 1.03180 3.02324 2.85844 -1.25456 0.76979 -1.08037 1.08981 3.11416 3.10853 0.98168 -1.05263 1.00021 -1.12663 3.12224 -1.04987 3.10647 1.07216 -3.01225 1.13318 -0.91860 -0.88527 -3.02303 1.20838 1.13663 -1.00113 -3.05290 -3.13121 1.02329 -1.00101 -1.00225 -3.13094 1.12795 1.02478 -1.10391 -3.12821 -1.17866 1.93408 0.96301 -2.20744 3.00354 -0.16691 -2.37838 0.77815 1.74799 -1.37867 -0.30583 2.85069 -3.14126 1.01092 -1.01010 -1.01342 3.13876 1.11773 1.01075 -1.12025 -3.14128 -3.13689 -1.00683 1.01634 -1.00603 1.12402 -3.13599 1.01561 -3.13752 -1.11434 3.14108 1.00946 -1.01025 1.00937 -1.12225 3.14122 -1.01060 3.14096 1.12125 3.10985 -0.04942 -0.00320 3.12071 -3.10686 0.03648 0.00648 -3.13336 3.14000 1.04146 -1.04441 -1.01565 -3.11419 1.08313 1.01241 -1.08613 3.11119 3.07840 0.99633 -1.13186 -1.11826 3.08284 0.95466 0.90800 -1.17408 2.98092 -0.00206 3.13681 -3.12586 0.01301 -0.00450 3.14066 3.13533 -0.00269 -1.01973 1.08874 -3.10688 3.12085 -1.05387 1.03369 1.10157 -3.07315 -0.98559 -0.93405 1.17205 -3.02436 -3.12686 -1.02076 1.06602 1.14287 -3.03421 -0.94744 0.00409 -3.14099 -3.13478 0.00333 -0.00083 -3.13894 3.13718 -0.00093 0.00003 0.00012 -0.00005 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00002 -0.00001 0.00000 0.00001 0.00002 0.00001 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 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0.00001 0.00001 0.00001 0.00000 -0.00001 0.00001 0.00001 -0.00001 0.00001 0.00003 0.00001 0.00001 0.00000 -0.00034 0.00027 -0.00007 0.00025 -0.00003 -0.00007 -0.00001 0.00008 -0.00005 0.00009 -0.00012 0.00006 0.00012 0.00003 -0.00001 -0.00007 0.00002 -0.00029 -0.00010 0.00035 0.00005 -0.00004 0.00003 -0.00002 -0.00001 0.00002 -0.00004 0.00002 -0.00001 0.00000 0.00004 -0.00001 0.00001 -0.00002 -0.00003 -0.00001 0.00003 0.00000 0.00001 0.00001 -0.00004 0.00002 0.00001 -0.00002 0.00005 -0.00003 0.00002 -0.00001 0.00002 -0.00002 -0.00001 0.00000 -0.00010 0.00022 -0.00011 0.00006 0.00002 -0.00009 -0.00008 -0.00015 0.00011 -0.00010 0.00016 0.00006 -0.00001 -0.00002 0.00003 -0.00001 -0.00004 0.00004 0.00007 0.00009 -0.00007 0.00004 -0.00009 -0.00005 0.00005 0.00007 -0.00004 -0.00006 -0.00002 -0.00001 -0.00001 0.00004 0.00002 -0.00003 -0.00003 0.00001 -0.00001 -0.00001 0.00002 0.00002 -0.00001 -0.00001 0.00000 0.00003 -0.00003 0.00003 -0.00003 -0.00003 0.00005 0.00003 -0.00004 0.00002 -0.00005 0.00001 0.00005 -0.00002 -0.00001 -0.00005 -0.00026 -0.00273 -0.00299 -0.00293 -0.00125 -0.00140 -0.00137 -0.00066 -0.00081 -0.00078 0.00094 0.00111 0.00106 0.00048 0.00065 0.00061 0.00102 0.00104 0.00103 0.00162 0.00164 0.00164 -0.00068 -0.00068 -0.00069 -0.00071 -0.00071 -0.00073 -0.00077 -0.00077 -0.00079 -0.00032 -0.00058 -0.00030 -0.00036 -0.00062 -0.00035 -0.00024 -0.00050 -0.00023 0.00008 0.00005 0.00004 0.00010 0.00007 0.00006 0.00002 -0.00001 -0.00002 0.00009 -0.00013 -0.00001 -0.00023 0.00016 -0.00006 0.00275 0.00254 0.00268 0.00246 0.00245 0.00223 -0.00027 -0.00025 -0.00024 -0.00026 -0.00024 -0.00023 -0.00025 -0.00022 -0.00022 0.00030 0.00027 0.00029 0.00027 0.00025 0.00027 0.00025 0.00022 0.00024 0.00013 0.00016 0.00015 0.00017 0.00019 0.00019 0.00015 0.00017 0.00017 -0.00024 -0.00033 -0.00002 -0.00011 0.00016 0.00016 -0.00006 -0.00006 0.00005 0.00007 0.00002 0.00003 0.00005 0.00000 0.00002 0.00004 -0.00001 -0.00009 0.00020 0.00008 0.00016 0.00045 0.00033 0.00010 0.00039 0.00027 0.00006 0.00016 0.00015 0.00026 0.00010 0.00016 0.00010 0.00016 -0.00075 -0.00070 -0.00079 -0.00096 -0.00090 -0.00100 -0.00087 -0.00081 -0.00090 0.00037 0.00042 0.00038 0.00029 0.00033 0.00029 0.00035 0.00039 0.00035 -0.00002 0.00001 -0.00012 -0.00009 -0.00006 -0.00009 -0.00012 -0.00015 2.63429 2.82706 2.36940 2.80174 2.80492 2.80749 2.91742 2.94131 2.09310 2.09183 2.92003 2.09847 2.09607 2.90122 2.89171 2.08832 2.92000 2.09715 2.09811 2.92018 2.09845 2.09798 2.92117 2.09829 2.09807 2.68216 2.67781 2.91785 2.09626 2.09623 2.90027 2.08818 2.10670 2.08729 2.08509 2.66828 2.07155 2.67121 2.07299 2.93652 2.08923 2.09132 2.90969 2.11537 2.09094 2.08943 2.09117 2.09112 2.67363 2.07115 2.67133 2.07116 2.07087 2.08956 2.08851 2.09000 2.08676 2.08800 2.08906 2.03100 1.99659 1.97178 2.01568 1.97819 1.91684 1.91475 1.88375 1.89764 1.86928 1.96856 1.91058 1.91167 1.90679 1.90240 1.86071 1.95016 1.92407 1.90528 1.91787 1.89292 1.87153 1.97324 1.90650 1.90936 1.90806 1.90758 1.85539 1.97932 1.90639 1.90615 1.90666 1.90696 1.85419 1.97715 1.90871 1.90857 1.90576 1.90579 1.85379 2.11224 2.09514 2.07545 2.14724 1.93840 2.19745 1.97178 1.90478 1.90473 1.91205 1.91229 1.85451 1.91415 1.90947 1.97239 1.89693 1.90608 1.86296 1.85902 1.90114 1.90252 1.96357 1.94515 1.89122 2.10166 2.08539 2.09600 2.10665 2.08521 2.09132 2.02814 1.88880 1.87263 1.90727 1.90707 1.85183 1.97807 1.95255 1.87226 1.91044 1.89273 1.85216 1.94785 1.93654 1.93663 1.88130 1.88145 1.87725 2.10061 2.08944 2.09313 2.09580 2.09166 2.09571 2.08618 2.09887 2.09813 1.94300 1.94832 1.92289 1.88542 1.88211 1.87959 1.92376 1.95738 1.92143 1.88918 1.89522 1.87510 0.04276 -3.08461 -3.04184 -0.91985 1.14056 2.42561 0.34655 -1.72645 -1.50359 2.70053 0.62753 1.21372 -2.91701 -0.92562 -1.12000 1.03245 3.02384 2.85946 -1.25353 0.77082 -1.07875 1.09145 3.11580 3.10785 0.98100 -1.05332 0.99950 -1.12735 3.12152 -1.05064 3.10570 1.07138 -3.01257 1.13260 -0.91890 -0.88563 -3.02365 1.20804 1.13639 -1.00163 -3.05313 -3.13113 1.02334 -1.00097 -1.00215 -3.13087 1.12801 1.02480 -1.10392 -3.12822 -1.17857 1.93395 0.96299 -2.20768 3.00370 -0.16697 -2.37563 0.78068 1.75066 -1.37621 -0.30339 2.85293 -3.14153 1.01068 -1.01034 -1.01368 3.13852 1.11750 1.01050 -1.12048 -3.14150 -3.13659 -1.00656 1.01663 -1.00576 1.12427 -3.13573 1.01587 -3.13729 -1.11410 3.14122 1.00962 -1.01010 1.00954 -1.12206 3.14141 -1.01045 3.14114 1.12142 3.10961 -0.04976 -0.00323 3.12059 -3.10670 0.03665 0.00643 -3.13342 3.14005 1.04154 -1.04439 -1.01562 -3.11413 1.08313 1.01242 -1.08609 3.11118 3.07831 0.99653 -1.13178 -1.11811 3.08329 0.95498 0.90810 -1.17369 2.98119 -0.00200 3.13698 -3.12571 0.01326 -0.00440 3.14082 3.13543 -0.00253 -1.02048 1.08804 -3.10767 3.11989 -1.05477 1.03270 1.10070 -3.07396 -0.98649 -0.93368 1.17247 -3.02399 -3.12657 -1.02043 1.06631 1.14322 -3.03382 -0.94709 0.00407 -3.14098 -3.13490 0.00324 -0.00089 -3.13903 3.13706 -0.00108 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000120 0.000010 0.007353 0.002155 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.039095e-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 1 1 2 3 3 3 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 12 12 12 13 13 13 14 14 15 15 16 16 17 17 17 18 18 18 19 19 19 20 20 21 21 22 23 23 23 24 24 24 11 14 11 13 17 18 5 6 25 26 7 27 28 10 11 29 8 30 31 9 32 33 12 34 35 15 16 19 36 37 14 38 39 40 41 20 42 21 43 23 44 45 24 46 47 48 49 50 22 51 22 52 53 54 55 56 57 58 59 1.3939 1.4958 1.2539 1.4826 1.4844 1.4857 1.5438 1.5564 1.1076 1.107 1.5452 1.1105 1.1092 1.5353 1.5302 1.1051 1.5452 1.1098 1.1103 1.5453 1.1104 1.1102 1.5458 1.1104 1.1102 1.4193 1.4171 1.5441 1.1093 1.1093 1.5347 1.105 1.1148 1.1045 1.1034 1.412 1.0962 1.4135 1.097 1.5539 1.1056 1.1067 1.5397 1.1194 1.1065 1.1057 1.1066 1.1066 1.4148 1.096 1.4136 1.096 1.0959 1.1058 1.1052 1.106 1.1043 1.1049 1.1055 -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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 A105 A106 A107 A108 A109 11 13 13 17 5 5 5 6 6 25 4 4 4 7 7 27 4 4 4 10 10 11 5 5 5 8 8 30 7 7 7 9 9 32 8 8 8 12 12 34 6 6 15 1 1 2 9 9 9 19 19 36 3 3 3 14 14 38 1 1 1 13 13 40 10 10 20 10 10 21 3 3 3 23 23 44 3 3 3 24 24 46 12 12 12 48 48 49 15 15 22 16 16 22 20 20 21 17 17 17 54 54 55 18 18 18 57 57 58 1 3 3 3 4 4 4 4 4 4 5 5 5 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 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 23 23 23 24 24 24 24 24 24 14 17 18 18 6 25 26 25 26 26 7 27 28 27 28 28 10 11 29 11 29 29 8 30 31 30 31 31 9 32 33 32 33 33 12 34 35 34 35 35 15 16 16 2 6 6 19 36 37 36 37 37 14 38 39 38 39 39 13 40 41 40 41 41 20 42 42 21 43 43 23 44 45 44 45 45 24 46 47 46 47 47 48 49 50 49 50 50 22 51 51 22 52 52 21 53 53 54 55 56 55 56 56 57 58 59 58 59 59 116.3873 114.3807 112.9787 115.4755 113.3439 109.8304 109.7077 107.9265 108.7298 107.0972 112.7967 109.4644 109.5242 109.2496 109.0004 106.6149 111.7349 110.2574 109.1702 109.8656 108.4534 107.2335 113.0567 109.2356 109.3987 109.3227 109.2983 106.305 113.4072 109.2286 109.2121 109.2442 109.2603 106.2387 113.2839 109.3621 109.3517 109.1918 109.1934 106.2138 121.0247 120.0412 118.9139 123.0289 111.059 125.9063 112.9731 109.1367 109.1319 109.5536 109.5667 106.2554 109.6784 109.3918 113.016 108.6824 109.209 106.7449 106.5185 108.9358 108.9999 112.5101 111.4402 108.3555 120.4168 119.4849 120.0905 120.7029 119.4758 119.8212 116.1998 108.2152 107.2981 109.2766 109.2721 106.1048 113.3321 111.8688 107.2748 109.4632 108.4468 106.1218 111.6042 110.9535 110.9593 107.7927 107.8005 107.5579 120.3566 119.7168 119.9265 120.0797 119.8442 120.0758 119.529 120.255 120.2156 111.3242 111.6324 110.1749 108.0241 107.8352 107.6951 110.2221 112.1523 110.0894 108.2395 108.5893 107.4364 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 14 14 11 11 11 17 17 17 18 18 18 13 13 13 18 18 18 13 13 13 17 17 17 6 6 6 25 25 25 26 26 26 5 5 5 25 25 25 26 26 26 4 4 4 27 27 27 28 28 28 4 4 11 11 29 29 4 4 10 10 29 29 5 5 5 30 30 30 31 31 31 7 7 7 32 32 32 33 33 33 8 8 8 34 34 34 35 35 35 6 6 16 16 6 6 15 15 9 9 9 36 36 36 37 37 37 3 3 3 38 38 38 39 39 39 10 10 42 42 10 10 43 43 3 3 3 44 44 44 45 45 45 3 3 3 46 46 46 47 47 47 15 15 51 51 16 16 52 1 1 1 1 1 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 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 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 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 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 20 20 20 20 21 21 21 11 11 14 14 14 13 13 13 13 13 13 17 17 17 17 17 17 18 18 18 18 18 18 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 11 11 11 11 11 11 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 12 12 12 15 15 15 15 16 16 16 16 19 19 19 19 19 19 19 19 19 14 14 14 14 14 14 14 14 14 20 20 20 20 21 21 21 21 23 23 23 23 23 23 23 23 23 24 24 24 24 24 24 24 24 24 22 22 22 22 22 22 22 2 6 13 40 41 14 38 39 14 38 39 23 44 45 23 44 45 24 46 47 24 46 47 7 27 28 7 27 28 7 27 28 10 11 29 10 11 29 10 11 29 8 30 31 8 30 31 8 30 31 15 16 15 16 15 16 1 2 1 2 1 2 9 32 33 9 32 33 9 32 33 12 34 35 12 34 35 12 34 35 19 36 37 19 36 37 19 36 37 20 42 20 42 21 43 21 43 48 49 50 48 49 50 48 49 50 1 40 41 1 40 41 1 40 41 22 51 22 51 22 52 22 52 54 55 56 54 55 56 54 55 56 57 58 59 57 58 59 57 58 59 21 53 21 53 20 53 20 2.4531 -176.7204 -174.1281 -52.5326 65.5174 139.0491 19.9361 -98.8397 -86.1118 154.7753 35.9994 69.4874 -167.1961 -53.0951 -64.1988 59.1177 173.2187 163.7766 -71.8812 44.1055 -61.9006 62.4415 178.4283 178.1055 56.2462 -60.3111 57.3079 -64.5513 178.8914 -60.1532 177.9875 61.4303 -172.5893 64.9263 -52.6318 -50.7222 -173.2067 69.2352 65.1241 -57.3604 -174.9184 -179.4049 58.6301 -57.3537 -57.4245 -179.3894 64.6268 58.7156 -63.2493 -179.2331 -67.5321 110.8145 55.1761 -126.4773 172.0903 -9.5631 -136.271 44.5844 100.1523 -78.9923 -17.5229 163.3326 -179.9808 57.9217 -57.8746 -58.0647 179.8378 64.0414 57.9117 -64.1858 -179.9822 -179.7303 -57.6871 58.2321 -57.6415 64.4017 -179.6791 58.1904 -179.7664 -63.8472 179.9707 57.838 -57.8831 57.8326 -64.3002 179.9787 -57.9033 179.9639 64.2428 178.1813 -2.8317 -0.1836 178.8034 -178.0099 2.0904 0.3714 -179.5283 179.9087 59.6715 -59.8402 -58.1926 -178.4298 62.0585 58.0067 -62.2305 178.2578 176.3796 57.0853 -64.8507 -64.0718 176.6339 54.6979 52.0244 -67.2699 170.7941 -0.1178 179.7262 -179.0987 0.7453 -0.258 179.9468 179.6414 -0.1539 -58.426 62.3803 -178.0111 178.8113 -60.3823 59.2262 63.1151 -176.0786 -56.47 -53.5173 67.1534 -173.2832 -179.1559 -58.4852 61.0782 65.4818 -173.8475 -54.2841 0.2342 -179.9656 -179.6094 0.1908 -0.0475 -179.8479 179.7472 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 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-0.60897 -0.52363 -0.17034 0.08639 -0.59709 -0.13579 -0.14599 0.72421 0.05370 0.05296 -0.08231 -0.02967 -0.25545 -0.08821 0.42759 0.03647 -0.44924 0.00061 0.44090 0.08981 0.04433 0.17891 -0.03199 -0.30829 0.05558 0.38093 -0.73186 1.02752 -0.85621 -0.26711 -0.22394 -0.03384 -0.09887 0.71769 -1.02411 0.23629 0.36748 -0.21163 1.22796 0.66179 -0.01364 0.05308 0.27522 0.03445 0.39757 0.82488 -0.07501 0.30703 0.08462 0.74481 -0.06186 0.28011 -0.04896 0.30509 0.15105 -0.53502 -0.03909 0.17504 -0.09167 -0.00175 -0.15465 0.21636 -0.05363 -0.04033 0.00023 0.00532 -0.04138 -0.00159 0.03226 0.02010 -0.04896 -0.04233 -0.00553 0.00638 -0.06133 0.01364 0.01326 -0.01077 -0.10176 -0.00092 0.00068 -0.00127 0.00540 -0.00317 -0.00025 0.00159 -0.00029 -0.00126 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 H 1S 2S 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 56 H 1S 2S 57 H 1S 2S 58 H 1S 2S 59 H 1S 2S 1 -2.6096 -1.1390 -1.4992 3.2179 -138.0417 -153.3034 -146.0367 -7.7247 -2.6520 -7.7215 7.7522 -7.5095 -0.2428 -7.7247 -2.6520 -7.7215 113.8104 32.5507 -3.8221 15.3431 48.9993 0.1866 30.4273 14.6220 -23.7102 -19.1075 -9959.5018 -9178.1321 -877.3360 -42.1275 44.6326 -133.1603 12.6992 -19.0955 -22.5628 -3260.0149 -1850.6423 -1613.0921 -117.5252 7.8192 -24.4025 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 298.2301999999998 AuxInfo=1/0/N:19,23,24,12,17,18,9,8,7,22,20,21,5,15,16,4,13,14,10,6,11,3,2,1/E:(2,3)(5,6)(11,12)(14,15)/CRV:10.3,11.3,12.3,14.3,15.3,19.3,21.3,23.1/rA:59OO1NCCCCCCC3C3CCCC3C3CCCC3C3C3CCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s7;s8;s6;s1s2s6;s9;s3;s1s13;s10;s10;s3;s3;s12;s15;s16;s20s21;s17;s18;s4;s4;s5;s5;s6;s7;s7;s8;s8;s9;s9;s12;s12;s13;s13;s14;s14;s15;s16;s17;s17;s18;s18;s19;s19;s19;s20;s21;s22;s23;s23;s23;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.1577551 0.1011846 0.0659633 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= 290 292 292 292 292 MxSgAt= 59 MxSgA2= 59. 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 59 59 59 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 59 59 59 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 59 59 59 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 59 59 59 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 59 59 59 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 59 59 59 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 59 59 59 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 59 59 59 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 59 59 59 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 59 59 59 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 59 59 59 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 59 59 59 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 23005 NPrTT= 114135 LenC2= 17392 LenP2D= 50801. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 310 RedAO= T EigKep= 9.61D-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= 283 284 284 284 284 MxSgAt= 59 MxSgA2= 59. 1 Closed 1 0 1 -1024.41429866802 -1024.51081950990 -0.096520841877 -1024.83275703649 -0.321937526594 -1023.25152060261 1.581236433881 -1024.83286285485 -1.581342252237 -1025.01273157519 -0.179868720345 -1025.01333590266 -0.000604327465 -1025.01406111603 -0.000725213374 -1025.01413118212 -0.000070066092 -1025.01413666933 -0.000005487208 -1025.01382285805 0.000313811284 -1025.01382861396 -0.000005755910 -1025.01382752163 0.000001092332 -1025.01382882799 -0.000001306361 -1025.01382888331 -0.000000055319 -1025.01382888416 -0.000000000858 -1025.01382888426 -0.000000000091 -1025.01382888427 -0.000000000015 -1025.01382888 18 1.021141825355e+03 -6.423366558099e+03 2.357769783539e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 310688 IEndB= 310688 NGot= 939524096 MDV= 939326459 LenX= 939326459 LenY= 939229918 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. -1.02667922e+00 -4.48110461e-01 -5.89846976e-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 56 57 58 59 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.002902365 -0.012671928 -0.018644838 0.005445344 0.022931841 0.032095023 0.002216800 0.006097668 0.002842436 -0.006340214 -0.005087609 -0.002809386 -0.002585689 -0.002031268 0.003665953 0.007182006 0.000446537 -0.006446768 0.001169583 0.001100605 -0.001898235 0.001060456 -0.000383547 0.002879516 0.000359928 0.005281084 -0.003223776 -0.021551569 -0.005612170 0.005219777 0.015260283 -0.027410192 -0.025118251 0.004135793 -0.000225278 0.002049008 0.017778718 -0.004483468 -0.005904839 -0.013385705 0.018497497 0.010465666 0.004367618 -0.003036674 0.009859392 -0.000405472 0.004193041 -0.007394445 0.001879884 0.001066245 -0.011035350 0.008549087 0.013338487 0.019836112 -0.005367542 -0.003191994 -0.001226870 0.005202693 -0.003469079 0.007852984 0.004914799 0.005857353 -0.008370372 0.013558090 0.001897946 0.000618778 -0.020491573 0.002003394 -0.017537331 -0.009292424 0.000210047 0.007978352 0.006630452 -0.001963570 -0.000914870 0.001483935 0.000621526 0.006873572 0.000257125 0.000753284 -0.007941936 -0.004955870 0.006196080 -0.000710012 -0.005972081 -0.000624807 -0.003391725 -0.000446828 -0.000577555 0.008532831 0.006320522 -0.006009566 -0.000388817 0.000332819 0.000173152 -0.008304840 -0.006302986 0.005787350 0.000390414 0.005547014 -0.006051193 -0.000720713 -0.000351138 -0.000374295 0.008254177 0.000414634 0.001609248 -0.008123415 -0.005394004 0.006048650 0.000542030 -0.001062318 0.004074277 -0.005009318 -0.004323838 -0.011611935 0.001348589 -0.001323190 0.002794415 0.007739628 0.000621999 0.005475789 0.002519558 -0.005339457 -0.002708343 0.002811361 -0.005285023 0.001520308 -0.004902756 -0.002081479 0.002827764 0.006188721 0.005924721 0.000835367 -0.003773365 -0.007151934 -0.010344032 -0.004531034 0.007554055 -0.002817992 0.002048876 -0.006398883 -0.004913228 -0.001513986 -0.000524076 -0.001113574 0.007262423 0.004856098 -0.005267724 -0.000955468 0.003598746 -0.002152307 0.005237767 0.003172772 0.003216990 -0.005029175 0.006788042 0.001046330 0.000128510 0.004633461 -0.004698174 -0.000031879 -0.002378538 -0.002555925 0.005657657 -0.005447420 0.000665948 -0.005921194 0.004142769 0.003729920 -0.001670281 -0.005451338 0.002571646 -0.003755105 -0.002847292 -0.001482361 0.006301238 0.032095023 0.007536715 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1025.04080736544 -1025.04083868330 -0.000031317859 -1025.04083800214 0.000000681162 -1025.04083901270 -0.000001010562 -1025.04083904208 -0.000000029383 -1025.04083905488 -0.000000012804 -1025.04083905587 -0.000000000987 -1025.04083905589 -0.000000000021 -1025.04083905592 -0.000000000028 -1025.04083906 9 1.019584643241e+03 -6.316029497215e+03 2.305224042577e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 310688 IEndB= 310688 NGot= 939524096 MDV= 939326459 LenX= 939326459 LenY= 939229918 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. (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 V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.801487 -18.755551 -13.986672 -10.021746 -9.945746 -9.922463 -9.919182 -9.919143 -9.918514 -9.916454 -9.904557 -9.903473 -9.903416 -9.903035 -9.898797 -9.892963 -9.886501 -9.884567 -9.884124 -9.883772 -9.883170 -9.882834 -9.881969 -9.876291 -1.002061 -0.924668 -0.834845 -0.778790 -0.737700 -0.719311 -0.698462 -0.690039 -0.683763 -0.671087 -0.660399 -0.647063 -0.626328 -0.590747 -0.572894 -0.566613 -0.545096 -0.537866 -0.530041 -0.511133 -0.507535 -0.501686 -0.489842 -0.460435 -0.447365 -0.438819 -0.426980 -0.420963 -0.418438 -0.412120 -0.398335 -0.395272 -0.389944 -0.387983 -0.382394 -0.376404 -0.370931 -0.368588 -0.366109 -0.364042 -0.358162 -0.346038 -0.341455 -0.337100 -0.332705 -0.328845 -0.324996 -0.317904 -0.315755 -0.311038 -0.306995 -0.305072 -0.299862 -0.296264 -0.294830 -0.294648 -0.288504 -0.287203 -0.284373 -0.275177 -0.273980 -0.268825 -0.259954 -0.252225 -0.226258 -0.222648 -0.213233 -0.159320 -0.049189 -0.035548 -0.025762 0.049997 0.079229 0.081974 0.087409 0.091754 0.094130 0.096657 0.097081 0.098781 0.106758 0.109851 0.118891 0.119412 0.120085 0.126671 0.130047 0.133080 0.135591 0.139417 0.141674 0.149922 0.151849 0.153956 0.154826 0.155901 0.159683 0.160782 0.165326 0.169164 0.171753 0.172144 0.175450 0.181796 0.181954 0.185087 0.187300 0.188371 0.192498 0.197913 0.200330 0.205904 0.206838 0.209276 0.212129 0.221463 0.223955 0.226115 0.228523 0.235188 0.235395 0.239891 0.243021 0.246682 0.251556 0.254036 0.260378 0.265700 0.267443 0.276588 0.281770 0.284783 0.286182 0.292438 0.294304 0.306815 0.307022 0.310421 0.312618 0.315721 0.319535 0.320536 0.324546 0.334518 0.338305 0.342501 0.347127 0.354222 0.356365 0.364401 0.368019 0.371638 0.374088 0.377011 0.384160 0.388854 0.393419 0.396710 0.401366 0.409484 0.417244 0.421532 0.429242 0.431079 0.436100 0.443377 0.449069 0.451623 0.460498 0.466233 0.468437 0.477296 0.489429 0.493988 0.497197 0.502360 0.508293 0.516161 0.519158 0.526943 0.542899 0.554428 0.568055 0.569852 0.583733 0.591619 0.598177 0.616221 0.631578 0.656198 0.666910 0.692148 0.699922 0.716424 0.720991 0.773679 0.783376 0.789572 0.815654 0.818101 0.840983 0.853682 0.864786 0.869610 0.880404 0.895608 0.901607 0.915416 0.920793 0.931853 0.940315 0.946699 0.950801 0.957666 0.964784 0.979666 0.984268 0.993098 1.000811 1.007055 1.013014 1.025420 1.039202 1.047614 1.054345 1.064327 1.069269 1.077310 1.086424 1.090048 1.092874 1.104013 1.108963 1.112393 1.119913 1.124950 1.137317 1.145896 1.150678 1.161971 1.168966 1.177070 1.184468 1.191212 1.191670 1.201488 1.215258 1.222404 1.271918 1.287795 1.315181 1.322438 1.341383 1.362653 1.396879 1.425776 1.459578 1.491060 1.502241 1.558434 1.721493 1.783334 22.328836 22.467778 22.482236 22.507384 22.533683 22.555011 22.557557 22.561305 22.573042 22.609336 22.624532 22.638798 22.641038 22.646843 22.654044 22.670895 22.685663 22.694696 22.697679 22.712805 22.783641 31.528530 41.519440 41.571079 29.115475 29.116825 22.049922 15.956223 15.958219 15.957715 15.959262 15.955452 15.959432 15.955065 15.955755 15.954547 15.956319 15.955989 15.954311 15.957366 15.957696 15.958933 15.958067 15.957449 15.957075 15.958155 15.958241 15.957732 2.486340 2.810855 1.726107 1.474546 1.419035 1.365473 1.477119 1.441172 1.403233 1.604269 1.506732 1.535375 1.523617 1.504388 1.381955 1.518157 1.416465 1.465347 1.517090 1.294546 1.209447 1.392441 1.595303 1.130401 1.221825 1.084571 1.110552 1.043452 1.129398 1.355729 1.219788 1.701754 1.294404 1.287245 1.161998 1.134887 1.186798 1.114679 1.129164 1.148407 1.195729 1.309729 1.278152 1.241732 1.138752 1.194414 1.297030 1.214491 1.143390 1.203655 1.181547 1.362764 1.508302 1.356802 1.360079 1.436033 1.252198 1.382043 1.301611 1.176979 1.071610 1.010819 1.520522 2.221715 1.956668 1.232435 1.596862 1.740971 2.001871 1.376228 1.778584 2.118136 1.201244 1.122525 0.997646 1.054529 1.027369 1.082969 1.519740 1.133978 1.121386 1.144540 1.150684 1.328484 1.095278 1.148420 1.575436 1.131264 1.371193 1.202955 1.247407 1.149562 1.154744 1.107795 1.252331 1.158112 1.202522 1.137944 1.330154 1.212351 1.117355 1.264169 1.036870 0.921982 1.233060 1.251192 1.255365 1.313728 1.209109 1.339263 1.178691 1.180421 1.498866 1.259789 1.329167 1.413617 1.479008 1.226755 1.492757 1.257273 1.289967 1.286651 1.514610 1.419799 1.490565 1.370621 1.190886 1.541468 1.358592 1.224657 1.324750 1.413124 1.378469 1.642859 1.406486 1.721870 1.506773 1.223497 1.408267 1.552382 1.417582 1.507181 1.501217 1.670502 1.641650 1.577908 1.729756 1.868310 1.700976 1.845813 1.994129 1.705932 1.724819 1.642416 1.725049 2.055455 1.755096 2.214877 1.738867 1.967024 2.143242 2.005007 1.884816 1.797292 2.267780 2.288595 2.187790 1.863843 2.249161 1.983941 2.120613 2.088358 2.184028 2.175786 2.221189 2.135980 2.406347 2.063424 2.406130 2.190333 1.755629 1.599837 2.113195 2.037625 2.077778 1.994632 1.846458 2.251304 3.116867 2.122102 1.921718 2.291232 2.379719 2.454626 2.269441 2.363067 2.486487 2.247183 2.469691 2.563422 2.671812 3.011421 2.724603 2.786925 2.943620 2.854960 3.019356 2.861003 2.952793 2.925573 2.931250 2.953891 2.896560 2.950715 3.003492 2.964880 3.031895 2.651869 2.869784 2.872908 2.965664 2.803778 3.009544 2.871104 2.804990 2.622920 2.768427 2.554993 2.613182 2.720359 2.559672 2.641709 2.653936 2.639356 2.655555 2.752832 2.667043 2.706622 2.705442 2.635034 2.595251 2.652933 2.592865 2.615850 2.594376 2.668899 2.633297 2.640489 2.723196 2.909220 2.792502 2.864537 2.731721 2.731845 3.085319 2.882868 2.984635 3.743141 2.946960 2.958548 5.053053 5.324682 57.407594 57.402217 57.405413 57.414927 57.407434 57.409130 57.407823 57.406544 57.414252 57.410362 57.380423 57.396951 57.388065 57.384037 57.395400 57.385230 57.387316 57.383224 57.374113 57.391453 57.382450 80.072142 105.848788 105.839451 1.019584643241D+03 PT8685.900S 2017-05-18T04:26:43.000+02:00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 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 H 1S|2S|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|56 H 1S|2S|57 H 1S|2S|58 H 1S|2S|59 H 1S|2S 1.13231 0.85931 0.94702 0.88252 1.06343 1.16958 1.22410 0.20607 0.34529 0.40775 1.13248 0.85917 0.97567 0.83999 1.22910 1.11789 1.05075 0.40145 0.33219 0.26031 1.15938 0.83086 0.83547 0.73589 1.00220 1.09558 0.93163 0.15864 0.24351 0.04668 1.17426 0.81412 0.72387 0.64827 0.89836 0.86325 0.91112 0.13217 0.12067 0.17462 1.17425 0.81413 0.72274 0.61774 0.88396 0.88783 0.90483 0.11563 0.10208 0.17732 1.17422 0.81389 0.71887 0.67882 0.88112 0.86393 0.92312 0.02215 0.07152 0.16923 1.17426 0.81419 0.72422 0.60568 0.88807 0.88104 0.90454 0.11732 0.10612 0.17833 1.17427 0.81419 0.72536 0.60254 0.88537 0.88399 0.90362 0.11916 0.09960 0.17964 1.17427 0.81421 0.72631 0.59688 0.88570 0.88208 0.90385 0.10287 0.10065 0.17287 1.17436 0.81387 0.75400 0.38937 0.89389 0.81242 0.89591 -0.15102 0.09852 -0.17437 1.17457 0.81384 0.80481 0.23411 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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 H 1S|2S|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|56 H 1S|2S|57 H 1S|2S|58 H 1S|2S|59 H 1S|2S 1.13242 0.85925 0.95251 0.89685 1.13087 1.09422 1.18743 0.32954 0.28791 0.39182 1.13252 0.85915 0.97406 0.86170 1.14715 1.18002 1.05132 0.41434 0.42139 0.20906 1.15934 0.83102 0.82527 0.72924 0.95425 0.90630 1.16170 0.11905 0.04984 0.35543 1.17431 0.81416 0.72404 0.64479 0.88762 0.83810 0.92674 0.12841 0.08524 0.21058 1.17429 0.81419 0.72236 0.62997 0.87334 0.87264 0.91157 0.11525 0.07549 0.17852 1.17426 0.81391 0.71874 0.69444 0.86669 0.86740 0.91591 0.04872 0.07216 0.17329 1.17431 0.81421 0.72310 0.62361 0.87623 0.86424 0.91191 0.11667 0.08126 0.20353 1.17431 0.81422 0.72388 0.61805 0.87352 0.86904 0.90891 0.12249 0.07833 0.19169 1.17432 0.81424 0.72483 0.61208 0.87391 0.86648 0.90907 0.10796 0.07943 0.19229 1.17442 0.81389 0.75423 0.40994 0.86636 0.78408 0.92318 -0.11062 0.16751 -0.27655 1.17467 0.81383 0.80414 0.28787 0.78093 0.78549 0.85897 0.11415 0.10343 0.04997 1.17431 0.81428 0.72451 0.60682 0.87500 0.86286 0.91076 0.13560 0.06448 0.18802 1.17432 0.81419 0.73218 0.63737 0.86964 0.89017 0.87836 0.11696 0.13274 0.13711 1.17447 0.81407 0.75265 0.60939 0.85274 0.83274 0.88463 0.13454 0.10593 0.10015 1.17437 0.81401 0.75143 0.55959 0.90527 0.77460 0.93677 0.06546 0.22239 0.18121 1.17440 0.81403 0.75207 0.55624 0.90572 0.78044 0.92503 0.12091 0.23403 0.18926 1.17435 0.81427 0.73355 0.62207 0.93615 0.81200 0.87310 0.19730 0.10443 0.11918 1.17435 0.81426 0.73357 0.61152 0.82444 0.89094 0.90746 0.06560 0.14237 0.14693 1.17427 0.81436 0.72496 0.68422 0.91587 0.87062 0.91195 0.22844 0.14602 0.22599 1.17442 0.81412 0.75460 0.53160 0.90254 0.76958 0.93141 0.04894 0.21979 0.09285 1.17442 0.81414 0.75494 0.52405 0.89975 0.77237 0.93137 0.04371 0.22720 0.08467 1.17442 0.81417 0.75483 0.53632 0.91689 0.77608 0.90926 0.15332 0.23637 -0.02606 1.17426 0.81441 0.72581 0.67741 0.90980 0.91695 0.87826 0.21484 0.22123 0.15146 1.17424 0.81436 0.72559 0.68500 0.90795 0.90494 0.89537 0.20275 0.19699 0.18997 0.51304 0.26766 0.51164 0.25718 0.51369 0.29729 0.51405 0.27484 0.51246 0.25319 0.51346 0.28691 0.51368 0.29374 0.51374 0.29781 0.51362 0.29388 0.51354 0.29883 0.51348 0.29655 0.51425 0.29148 0.51419 0.29046 0.51520 0.26172 0.51212 0.28446 0.51305 0.26097 0.51211 0.24921 0.51261 0.22305 0.51662 0.25036 0.51759 0.26020 0.51672 0.26633 0.51330 0.30046 0.51824 0.27542 0.51144 0.27374 0.51089 0.27880 0.51095 0.27946 0.51612 0.25914 0.51631 0.25938 0.51600 0.25642 0.51173 0.26485 0.51176 0.26802 0.50881 0.27381 0.50828 0.26079 0.51254 0.27271 0.50955 0.27763 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 59 O O N C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.262807 -0.250728 -0.091445 -0.433996 -0.367613 -0.345514 -0.389079 -0.374434 -0.354602 0.493562 0.226553 -0.356651 -0.383036 -0.261301 -0.385094 -0.452132 -0.386417 -0.311439 -0.696695 -0.239847 -0.226613 -0.245593 -0.684419 -0.697157 0.219297 0.231176 0.189015 0.211107 0.234355 0.199627 0.192576 0.188455 0.192507 0.187636 0.189971 0.194265 0.195351 0.223081 0.203421 0.225978 0.238681 0.264344 0.233020 0.222217 0.216957 0.186239 0.206348 0.214819 0.210312 0.209586 0.224741 0.224319 0.227576 0.223423 0.220214 0.217381 0.230928 0.214756 0.212824 0.00000 -4.90207918e-01 2.74755801e-01 -8.42618931e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.2460 0.6984 -2.1417 2.5743 -137.2187 -143.4853 -149.1546 -3.5077 -0.4716 -2.7786 6.0675 -0.1991 -5.8684 -3.5077 -0.4716 -2.7786 161.4185 107.8208 -12.3938 20.0941 68.8745 4.5028 66.9785 14.0244 -18.1527 4.3198 -7944.2954 -13317.4821 -1004.5504 410.8430 203.3564 93.5538 411.8466 200.0768 434.6984 -3569.3448 -1498.7112 -2391.4477 130.3809 116.9688 140.0088 0 -1025.0408391 3.357E-9 2.002E-5 4.5110405,-0.1480121,-4.3630285,-2.6078924,-0.3506443,-2.0657926 C01 [X(C21H35N1O2)] -0.4902079 0.2747558 -0.8426189 @ 0.000033987 -0.000072009 -0.000109806 0.000001038 0.000002675 -0.000046878 -0.000016985 -0.000006993 -0.000032587 0.000026081 -0.000012061 -0.000005200 -0.000010195 0.000024775 -0.000017492 0.000015255 0.000011359 0.000006455 -0.000006014 -0.000031005 0.000001119 0.000005209 0.000014848 -0.000001926 -0.000007295 -0.000010929 -0.000001526 0.000012635 0.000002274 -0.000041882 -0.000001568 -0.000011907 0.000090410 -0.000001928 0.000010106 -0.000005731 0.000006722 0.000012119 0.000014918 -0.000053072 0.000100337 0.000108500 0.000012986 0.000003022 0.000029643 -0.000010356 -0.000021591 0.000019797 0.000006016 -0.000011442 0.000020107 0.000034079 0.000025870 0.000004020 -0.000002170 0.000008284 -0.000004812 -0.000003475 -0.000004092 0.000008301 0.000010807 -0.000009044 0.000017122 0.000000027 -0.000004652 -0.000002384 0.000020402 -0.000013678 0.000000851 -0.000005100 -0.000000822 0.000002206 -0.000009153 -0.000012643 0.000004135 -0.000006836 0.000004104 0.000006613 -0.000001642 0.000003741 0.000007317 -0.000007076 -0.000000332 -0.000000298 -0.000006200 0.000007667 -0.000004685 -0.000003233 0.000000154 0.000005030 -0.000001863 -0.000003039 -0.000003943 -0.000005332 0.000002485 -0.000005954 -0.000006914 0.000001040 -0.000002678 -0.000002629 -0.000000588 -0.000005554 -0.000007110 -0.000001034 -0.000000989 -0.000006373 0.000001466 -0.000008384 -0.000007687 0.000002152 -0.000004138 0.000007309 -0.000007815 -0.000011101 -0.000003040 0.000002066 -0.000001967 -0.000002768 -0.000014122 -0.000012248 -0.000000637 -0.000008515 -0.000000055 -0.000006845 -0.000005973 0.000002504 -0.000000022 -0.000000596 0.000000370 0.000007403 0.000016908 0.000003636 0.000007275 -0.000005355 -0.000003186 -0.000005356 -0.000009791 -0.000004682 0.000001786 -0.000002703 0.000004783 -0.000013801 -0.000001688 -0.000008001 -0.000010819 -0.000001463 -0.000002700 -0.000005838 -0.000001614 -0.000007577 0.000000754 -0.000009386 0.000008035 0.000002852 0.000000933 0.000003462 0.000004373 -0.000006840 0.000003542 0.000005962 0.000010328 -0.000005020 0.000006207 0.000007835 -0.000006431 0.000003785 0.000018415 0.000003346 0.000003942 0.000002806 0.000002088 0.000001354 0.000004425 -0.000004108 0.000001082 0.000001529 -0.000004385 298.2301999999998 AuxInfo=1/0/N:19,23,24,12,17,18,9,8,7,22,20,21,5,15,16,4,13,14,10,6,11,3,2,1/E:(2,3)(5,6)(11,12)(14,15)/CRV:10.3,11.3,12.3,14.3,15.3,19.3,21.3,23.1/rA:59OO1NCCCCCCC3C3CCCC3C3CCCC3C3C3CCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s7;s8;s6;s1s2s6;s9;s3;s1s13;s10;s10;s3;s3;s12;s15;s16;s20s21;s17;s18;s4;s4;s5;s5;s6;s7;s7;s8;s8;s9;s9;s12;s12;s13;s13;s14;s14;s15;s16;s17;s17;s18;s18;s19;s19;s19;s20;s21;s22;s23;s23;s23;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2023 CBGUSER 000052922 EM64L-G09RevD.01 18-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 171 C1[X(C21H35NO2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 298.2301999999998 0 1 AuxInfo=1/0/N:19,23,24,12,17,18,9,8,7,22,20,21,5,15,16,4,13,14,10,6,11,3,2,1/E:(2,3)(5,6)(11,12)(14,15)/CRV:10.3,11.3,12.3,14.3,15.3,19.3,21.3,23.1/rA:59OO1NCCCCCCC3C3CCCC3C3CCCC3C3C3CCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s7;s8;s6;s1s2s6;s9;s3;s1s13;s10;s10;s3;s3;s12;s15;s16;s20s21;s17;s18;s4;s4;s5;s5;s6;s7;s7;s8;s8;s9;s9;s12;s12;s13;s13;s14;s14;s15;s16;s17;s17;s18;s18;s19;s19;s19;s20;s21;s22;s23;s23;s23;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-26818.inp" -scrdir="/scratch/" chk=000052922-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 000052922 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 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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 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 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 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 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| 0.000267 0.000080 0.060351 0.022506 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.194622e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1966.1799665629 310 716 310 92 92 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 59 59 59 1.00e+00 60 F C21H35NO2 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 0 298.2301999999998 AuxInfo=1/0/N:19,23,24,12,17,18,9,8,7,22,20,21,5,15,16,4,13,14,10,6,11,3,2,1/E:(2,3)(5,6)(11,12)(14,15)/CRV:10.3,11.3,12.3,14.3,15.3,19.3,21.3,23.1/rA:59OO1NCCCCCCC3C3CCCC3C3CCCC3C3C3CCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s7;s8;s6;s1s2s6;s9;s3;s1s13;s10;s10;s3;s3;s12;s15;s16;s20s21;s17;s18;s4;s4;s5;s5;s6;s7;s7;s8;s8;s9;s9;s12;s12;s13;s13;s14;s14;s15;s16;s17;s17;s18;s18;s19;s19;s19;s20;s21;s22;s23;s23;s23;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.1577551 0.1011846 0.0659633 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 23005 NPrTT= 114135 LenC2= 17392 LenP2D= 50801. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 310 RedAO= T EigKep= 9.61D-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= 283 284 284 284 284 MxSgAt= 59 MxSgA2= 59. 1 Closed 1 0 1 -1024.47866260876 -1024.67327530877 -0.194612700006 -1024.81595769726 -0.142682388495 -1023.63041691690 1.185540780366 -1024.92515255472 -1.294735637826 -1025.02882104624 -0.103668491515 -1025.03940019826 -0.010579152021 -1025.04036764364 -0.000967445384 -1025.04052237880 -0.000154735160 -1025.04053983892 -0.000017460115 -1025.04076335063 -0.000223511716 -1025.04076623444 -0.000002883804 -1025.04076449175 0.000001742687 -1025.04076724121 -0.000002749458 -1025.04076740006 -0.000000158858 -1025.04076740240 -0.000000002334 -1025.04076740257 -0.000000000176 -1025.04076740257 0.000000000002 -1025.04076740 18 1.019584768189e+03 -6.316029481924e+03 2.305223979770e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 311212 IEndB= 311212 NGot= 939524096 MDV= 939325935 LenX= 939325935 LenY= 939229394 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= 59. Will process 60 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=111111111 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= 939523192 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= 600000000 NMat= 180 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= 180 NMatS0= 180 NMatT0= 0 NMatD0= 180 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 180 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 177 vectors produced by pass 0 Test12= 2.01D-14 1.00D-09 XBig12= 3.12D+02 7.01D+00. AX will form 177 AO Fock derivatives at one time. 177 vectors produced by pass 1 Test12= 2.01D-14 1.00D-09 XBig12= 9.41D+01 2.31D+00. 177 vectors produced by pass 2 Test12= 2.01D-14 1.00D-09 XBig12= 2.60D-01 4.63D-02. 175 vectors produced by pass 3 Test12= 2.01D-14 1.00D-09 XBig12= 6.40D-05 6.11D-04. 77 vectors produced by pass 4 Test12= 2.01D-14 1.00D-09 XBig12= 6.13D-09 6.94D-06. 3 vectors produced by pass 5 Test12= 2.01D-14 1.00D-09 XBig12= 5.05D-13 7.17D-08. 1 vectors produced by pass 6 Test12= 2.01D-14 1.00D-09 XBig12= 3.60D-16 1.40D-09. InvSVY: IOpt=1 It= 1 EMax= 2.49D-14 Solved reduced A of dimension 787 with 180 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 242.47 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 237.717 8.426 278.613 8.670 3.202 211.077 319.160 13.070 419.062 20.066 4.163 419.874 (Enter /mnt/data/applications/G09/g09/l716.exe) PT7488.500S 2017-05-18T04:58:16.000+02:00 -18.80148 -18.75556 -13.98667 -10.02176 -9.94574 -9.92247 -9.91918 -9.91914 -9.91851 -9.91647 -9.90457 -9.90349 -9.90343 -9.90305 -9.89882 -9.89295 -9.88648 -9.88456 -9.88411 -9.88377 -9.88317 -9.88282 -9.88195 -9.87629 -1.00206 -0.92467 -0.83484 -0.77880 -0.73770 -0.71930 -0.69846 -0.69003 -0.68376 -0.67110 -0.66040 -0.64706 -0.62633 -0.59074 -0.57289 -0.56661 -0.54510 -0.53787 -0.53005 -0.51113 -0.50753 -0.50168 -0.48984 -0.46045 -0.44737 -0.43882 -0.42698 -0.42096 -0.41843 -0.41213 -0.39833 -0.39528 -0.38995 -0.38798 -0.38239 -0.37639 -0.37093 -0.36859 -0.36611 -0.36404 -0.35815 -0.34603 -0.34145 -0.33710 -0.33270 -0.32884 -0.32500 -0.31790 -0.31576 -0.31104 -0.30700 -0.30507 -0.29986 -0.29627 -0.29483 -0.29465 -0.28850 -0.28720 -0.28437 -0.27517 -0.27398 -0.26882 -0.25995 -0.25223 -0.22626 -0.22266 -0.21324 -0.15932 -0.04920 -0.03556 -0.02577 0.04999 0.07921 0.08197 0.08742 0.09176 0.09413 0.09665 0.09708 0.09877 0.10676 0.10986 0.11888 0.11940 0.12008 0.12667 0.13004 0.13307 0.13559 0.13941 0.14168 0.14993 0.15186 0.15395 0.15483 0.15590 0.15968 0.16078 0.16534 0.16916 0.17176 0.17214 0.17545 0.18180 0.18196 0.18509 0.18730 0.18837 0.19249 0.19790 0.20033 0.20591 0.20684 0.20927 0.21213 0.22146 0.22393 0.22610 0.22853 0.23514 0.23539 0.23990 0.24302 0.24664 0.25155 0.25401 0.26036 0.26570 0.26742 0.27648 0.28176 0.28477 0.28616 0.29239 0.29427 0.30677 0.30702 0.31043 0.31261 0.31572 0.31956 0.32052 0.32455 0.33450 0.33829 0.34248 0.34713 0.35419 0.35635 0.36440 0.36802 0.37163 0.37411 0.37700 0.38412 0.38884 0.39339 0.39670 0.40124 0.40942 0.41723 0.42151 0.42925 0.43108 0.43610 0.44338 0.44906 0.45153 0.46050 0.46622 0.46843 0.47725 0.48940 0.49398 0.49719 0.50236 0.50830 0.51616 0.51917 0.52696 0.54293 0.55445 0.56807 0.56987 0.58373 0.59157 0.59816 0.61622 0.63156 0.65619 0.66692 0.69214 0.69993 0.71642 0.72097 0.77367 0.78330 0.78956 0.81560 0.81810 0.84095 0.85368 0.86473 0.86959 0.88040 0.89559 0.90161 0.91542 0.92079 0.93185 0.94032 0.94670 0.95080 0.95767 0.96479 0.97968 0.98430 0.99310 1.00076 1.00706 1.01303 1.02541 1.03922 1.04764 1.05436 1.06433 1.06927 1.07731 1.08642 1.09005 1.09287 1.10399 1.10895 1.11235 1.11989 1.12493 1.13732 1.14589 1.15064 1.16197 1.16896 1.17707 1.18447 1.19120 1.19166 1.20148 1.21525 1.22241 1.27190 1.28780 1.31516 1.32241 1.34138 1.36264 1.39688 1.42574 1.45956 1.49105 1.50221 1.55841 1.72145 1.78331 22.32882 22.46776 22.48224 22.50739 22.53369 22.55500 22.55756 22.56129 22.57305 22.60935 22.62453 22.63880 22.64104 22.64684 22.65404 22.67090 22.68566 22.69470 22.69769 22.71280 22.78362 31.52853 41.51944 41.57107 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 59 O O N C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.262699 -0.250468 -0.091417 -0.434117 -0.367430 -0.345238 -0.388954 -0.374346 -0.354425 0.493409 0.225921 -0.356645 -0.383025 -0.261237 -0.385202 -0.451950 -0.386383 -0.311512 -0.696684 -0.239833 -0.226632 -0.245542 -0.684519 -0.697216 0.219287 0.231181 0.188956 0.211092 0.234302 0.199567 0.192509 0.188403 0.192458 0.187570 0.189906 0.194245 0.195328 0.223076 0.203434 0.225980 0.238709 0.264399 0.232974 0.222216 0.216943 0.186280 0.206358 0.214829 0.210291 0.209567 0.224752 0.224327 0.227559 0.223443 0.220235 0.217394 0.230962 0.214771 0.212838 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 O O N C C C C C C C C C C C C C C C C C C C C C -0.262699 -0.250468 -0.091417 0.016352 0.032619 -0.110936 0.003122 0.006516 0.023051 0.493409 0.225921 0.032928 0.043485 0.203452 -0.120803 -0.218976 0.052776 0.081126 -0.061997 -0.015081 -0.002305 -0.017982 -0.023447 -0.038645 0.00000 3.92454349e-01 -3.83126665e-01 8.51308880e-01 2.37717142e+02 8.42620302e+00 2.78612823e+02 8.66980152e+00 3.20226956e+00 2.11076811e+02 -16.5470 -13.1450 -7.6978 -3.2392 -0.0006 0.0006 0.0011 9.7141 11.1196 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -15.7574 -8.7829 9.7356 23.0148 28.8684 40.9973 41.4557 48.9308 61.4468 69.1832 79.8137 87.6680 90.4384 104.5698 118.0986 132.2523 140.8317 154.3752 172.2009 189.3834 193.7406 207.5612 225.3632 231.1543 240.2114 269.6938 281.2367 292.5196 305.2418 327.9142 348.6450 393.2927 404.7080 405.5562 460.1061 472.7206 489.7768 519.3839 530.0471 592.9451 614.1266 662.9932 704.3666 711.5094 720.7553 729.9924 738.2308 763.6607 772.0310 776.1345 786.8418 804.5772 818.1320 836.4035 855.9035 865.7389 888.5216 894.2854 910.1423 923.5266 930.6304 975.0310 978.8237 989.9437 991.7247 997.3680 998.7899 1019.6230 1028.8140 1038.4205 1044.7941 1060.3004 1064.4621 1067.8629 1074.8071 1078.6407 1081.3386 1085.3857 1092.4642 1104.2659 1117.1022 1119.4260 1135.1526 1159.4879 1171.6657 1188.5925 1190.0889 1198.8451 1204.0441 1213.8608 1231.9066 1232.4669 1248.7588 1269.0840 1271.9459 1279.5008 1281.1696 1287.3605 1292.2451 1296.8160 1310.4189 1313.9490 1330.2778 1333.5959 1337.7822 1341.4668 1345.4905 1351.6984 1354.8899 1368.3755 1376.0135 1383.6775 1385.7568 1387.3448 1389.1714 1442.8816 1455.2815 1457.9533 1460.6391 1461.9577 1467.3675 1467.5441 1468.2374 1474.9231 1475.0210 1476.5976 1478.5057 1481.4105 1482.5977 1482.6473 1488.0049 1488.8006 1497.6122 1592.7172 1610.2814 1628.6770 2858.2314 2911.6980 2949.9210 2951.9991 2955.5340 2961.7771 2967.7165 2971.3286 2977.9404 2984.4645 2984.9617 2987.0484 2993.5660 2994.5409 3006.6397 3016.0204 3020.4406 3022.0285 3028.5780 3037.9492 3039.7227 3045.1825 3057.3233 3067.8316 3070.2510 3073.5666 3077.6516 3081.2530 3090.6810 3093.3741 3116.5370 3124.1673 3136.2027 3146.3267 3162.2193 2.9264 1.5916 4.1101 4.2724 4.3583 3.7820 4.0100 3.6945 2.5039 3.3425 4.2072 1.6426 3.2717 3.0350 3.1274 2.3233 2.0135 3.7813 1.6806 3.3381 3.4508 3.6428 1.1623 1.1083 2.9525 1.8216 3.1043 2.1768 3.9779 3.5445 4.4738 3.5077 2.7493 2.4514 2.9559 3.2997 2.6785 3.2662 3.7860 4.2800 6.2183 3.1132 2.6249 2.5082 1.0662 1.2351 2.1281 1.3071 1.2000 1.7843 1.2178 1.1998 1.6907 3.2701 1.2603 2.3543 1.8950 2.1241 2.7176 1.5327 1.7005 2.4985 1.3991 4.8691 3.5742 1.5076 1.2418 3.3513 2.1917 2.4113 3.1510 2.5943 1.9390 1.8629 1.8473 2.0045 2.1388 2.1749 2.9536 2.2692 1.6930 2.5986 2.2174 1.3878 1.0583 1.4794 1.2596 2.5918 2.0675 1.2672 1.6614 1.4385 1.3598 1.2597 1.1139 1.3824 1.0299 1.2087 1.1411 1.0997 1.3339 1.3279 1.3277 1.3172 1.4360 1.2459 1.4468 1.6699 1.5601 1.3529 1.2717 2.4169 2.0852 1.2151 1.2786 2.1569 1.0806 1.0635 1.0714 1.0704 1.0784 1.0532 1.0655 1.0709 1.0599 1.0456 1.0677 2.1338 1.0608 1.0997 1.0876 1.0763 1.0751 6.1080 6.0815 9.2643 1.0717 1.0694 1.0585 1.0586 1.0591 1.0595 1.0585 1.0365 1.0350 1.0951 1.0366 1.0617 1.0607 1.0973 1.1011 1.0837 1.0614 1.1007 1.0895 1.1033 1.0970 1.0950 1.1024 1.1006 1.0993 1.0989 1.0995 1.1005 1.1005 1.1084 1.0864 1.0867 1.0918 1.0962 1.1016 0.0004 0.0001 0.0002 0.0013 0.0021 0.0037 0.0041 0.0052 0.0056 0.0094 0.0158 0.0074 0.0158 0.0196 0.0257 0.0239 0.0235 0.0531 0.0294 0.0705 0.0763 0.0925 0.0348 0.0349 0.1004 0.0781 0.1447 0.1097 0.2184 0.2246 0.3204 0.3197 0.2653 0.2376 0.3687 0.4344 0.3786 0.5191 0.6267 0.8866 1.3818 0.8063 0.7673 0.7481 0.3263 0.3878 0.6833 0.4491 0.4214 0.6333 0.4442 0.4576 0.6667 1.3478 0.5440 1.0397 0.8814 1.0009 1.3263 0.7702 0.8677 1.3995 0.7898 2.8114 2.0712 0.8836 0.7299 2.0528 1.3668 1.5320 2.0266 1.7184 1.2944 1.2516 1.2573 1.3741 1.4735 1.5096 2.0769 1.6303 1.2448 1.9186 1.6834 1.0993 0.8560 1.2314 1.0511 2.1947 1.7659 1.1001 1.4856 1.2874 1.2493 1.1954 1.0618 1.3334 0.9960 1.1803 1.1227 1.0897 1.3496 1.3508 1.3843 1.3803 1.5142 1.3209 1.5432 1.7976 1.6873 1.4926 1.4186 2.7263 2.3593 1.3780 1.4538 2.6458 1.3483 1.3320 1.3467 1.3479 1.3681 1.3364 1.3533 1.3726 1.3586 1.3433 1.3751 2.7590 1.3739 1.4242 1.4189 1.4056 1.4207 9.1290 9.2911 14.4787 5.1583 5.3417 5.4269 5.4350 5.4508 5.4759 5.4929 5.3917 5.4078 5.7469 5.4416 5.5813 5.6004 5.7974 5.8646 5.8083 5.7053 5.9225 5.8876 5.9994 5.9718 5.9827 6.0712 6.1032 6.1052 6.1165 6.1357 6.1561 6.1937 6.2490 6.2168 6.2493 6.3271 6.3933 6.4899 0.1081 0.0333 0.0863 0.3020 0.0274 0.0242 0.5475 0.2890 0.2685 0.0451 0.4395 0.0005 0.8622 0.4605 0.3651 0.4362 0.1016 0.4048 0.8255 0.8198 1.3791 2.3668 0.3242 0.0004 2.3037 0.4410 0.5458 2.0280 16.6937 7.0762 6.4449 0.3257 0.4556 2.5161 0.8794 3.3360 11.7622 15.5944 8.1517 6.9967 0.1818 2.5029 28.3058 28.9675 15.9033 2.9020 9.7430 14.5272 7.8150 26.5911 0.3573 6.6239 2.0251 3.2784 0.3909 4.8926 4.1092 10.3021 20.0799 15.0118 17.7813 10.6372 0.4681 0.0679 8.7443 0.0929 1.9760 1.4199 14.7948 12.6803 25.7083 11.6772 17.0351 42.7454 9.2507 9.8353 7.3808 41.2602 6.5279 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