Gaussian 09 GINC-KIMIK2030 CBGUSER 000244356 EM64L-G09RevD.01 24-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 316.2255999999998 0 1 AuxInfo=1/0/N:24,25,23,16,17,13,14,21,22,19,20,15,9,8,18,10,7,11,6,12,5,4,3,2,1/E:(1,2)(4,5)(6,7)(8,9)(10,11)/CRV:12.3,16.3,17.3,18.3,19.3,20.3/rA:57OOONNC3C3CCC3C3C3CCC3CCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s4s6;s5s7;s6s7;;s3s6s11;s4;s4;s7s11;s5;s5;s11;s1s13;s1s14;s2s16;s2s17;s10;s18;s18;s8;s8;s9;s9;s13;s13;s14;s14;s15;s16;s16;s17;s17;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s25;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-13252.inp" -scrdir="/scratch/" chk=000244356.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=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=-1,11=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=-1,11=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 000244356 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 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 R57 R58 R59 1 1 2 2 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 10 11 11 11 13 13 13 14 14 14 15 16 16 16 17 17 17 18 18 18 19 19 20 20 21 21 22 22 23 23 23 24 24 24 25 25 25 19 20 21 22 12 57 8 13 14 9 16 17 8 10 12 9 10 15 26 27 28 29 23 12 15 18 19 30 31 20 32 33 34 21 35 36 22 37 38 24 25 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 1.4434 1.4425 1.4434 1.4416 1.3756 1.0037 1.5033 1.4985 1.5015 1.5046 1.4996 1.5021 1.508 1.4068 1.4112 1.5103 1.4144 1.3998 1.1184 1.1153 1.1136 1.1154 1.4944 1.4091 1.3967 1.5133 1.5365 1.1104 1.112 1.5369 1.1112 1.1107 1.0909 1.5358 1.1104 1.1129 1.5371 1.1102 1.1113 1.5329 1.5327 1.1309 1.1031 1.1044 1.1045 1.1033 1.1042 1.1037 1.1037 1.1043 1.0976 1.0992 1.1061 1.0957 1.0951 1.0962 1.0968 1.0949 1.0956 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 A105 A106 A107 A108 A109 A110 A111 19 21 12 8 8 13 9 9 16 8 8 10 9 9 10 4 4 4 6 6 26 5 5 5 7 7 28 6 6 7 12 12 15 3 3 6 4 4 4 19 19 30 4 4 4 20 20 32 7 7 11 5 5 5 21 21 35 5 5 5 22 22 37 11 11 11 24 24 25 1 1 1 13 13 40 1 1 1 14 14 42 2 2 2 16 16 44 2 2 2 17 17 46 10 10 10 48 48 49 18 18 18 51 51 52 18 18 18 54 54 55 1 2 3 4 4 4 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 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 23 23 23 23 23 23 24 24 24 24 24 24 25 25 25 25 25 25 20 22 57 13 14 14 16 17 17 10 12 12 10 15 15 6 26 27 26 27 27 7 28 29 28 29 29 7 23 23 15 18 18 6 11 11 19 30 31 30 31 31 20 32 33 32 33 33 11 34 34 21 35 36 35 36 36 22 37 38 37 38 38 24 25 39 25 39 39 13 40 41 40 41 41 14 42 43 42 43 43 16 44 45 44 45 45 17 46 47 46 47 47 48 49 50 49 50 50 51 52 53 52 53 53 54 55 56 55 56 56 112.1229 112.2213 110.9289 111.9545 109.8071 109.7704 111.5456 109.7289 109.7362 122.9826 118.4666 118.5504 121.5369 118.2215 120.2358 110.5645 107.2526 113.0395 108.5937 110.2986 106.8871 111.5623 112.4956 107.0276 110.1232 109.3562 106.039 119.5665 120.7574 119.6739 117.4759 120.7075 121.8166 115.7192 121.6899 122.5629 108.636 113.1346 108.0116 109.8637 109.6535 107.4853 108.559 108.242 113.1161 109.5905 109.7648 107.5167 121.5466 119.6112 118.841 108.7909 112.9489 108.1104 109.982 109.7374 107.2164 108.5748 108.455 113.0206 109.7438 109.6266 107.3805 110.9992 110.9383 108.1166 111.5385 107.5459 107.5168 110.6811 102.4034 108.8526 112.3259 111.6747 110.4867 110.6403 108.9083 102.4579 111.6149 112.2926 110.5229 110.753 108.8681 102.3544 111.7787 112.2727 110.386 110.5776 102.4568 108.9798 112.243 111.7342 110.4365 111.5293 113.0367 110.5459 107.6874 106.7687 106.9626 111.7457 111.3657 111.2415 107.2987 107.1201 107.8449 111.1505 111.4116 111.8016 107.8395 107.0433 107.369 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 20 20 20 19 19 19 22 22 22 21 21 21 57 57 13 13 13 14 14 14 8 8 8 14 14 14 8 8 8 13 13 13 16 16 16 17 17 17 9 9 9 17 17 17 9 9 9 16 16 16 10 10 10 12 12 12 8 8 12 12 8 8 10 10 10 10 10 15 15 15 9 9 15 15 9 9 10 10 6 6 6 7 7 7 15 15 18 18 12 12 18 18 12 12 12 15 15 15 4 4 4 30 30 30 31 31 31 4 4 4 32 32 32 33 33 33 5 5 5 35 35 35 36 36 36 5 5 5 37 37 37 38 38 38 11 11 11 25 25 25 39 39 39 11 11 11 24 24 24 39 39 39 1 1 1 1 1 1 2 2 2 2 2 2 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 12 12 8 8 8 8 8 8 13 13 13 13 13 13 14 14 14 14 14 14 9 9 9 9 9 9 16 16 16 16 16 16 17 17 17 17 17 17 8 8 8 8 8 8 10 10 10 10 12 12 12 12 9 9 9 9 9 9 10 10 10 10 15 15 15 15 23 23 23 23 23 23 12 12 12 12 15 15 15 15 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 20 21 21 21 21 21 21 21 21 21 22 22 22 22 22 22 22 22 22 24 24 24 24 24 24 24 24 24 25 25 25 25 25 25 25 25 25 13 40 41 14 42 43 16 44 45 17 46 47 6 11 6 26 27 6 26 27 19 30 31 19 30 31 20 32 33 20 32 33 7 28 29 7 28 29 21 35 36 21 35 36 22 37 38 22 37 38 4 26 27 4 26 27 7 23 7 23 3 11 3 11 5 28 29 5 28 29 6 23 6 23 11 34 11 34 48 49 50 48 49 50 3 6 3 6 7 34 7 34 24 25 39 24 25 39 1 40 41 1 40 41 1 40 41 1 42 43 1 42 43 1 42 43 2 44 45 2 44 45 2 44 45 2 46 47 2 46 47 2 46 47 51 52 53 51 52 53 51 52 53 54 55 56 54 55 56 54 55 56 -58.4255 -178.3438 64.6709 58.4903 -64.5419 178.381 58.2356 -65.0489 178.0979 -58.5534 -178.3561 64.6355 176.3882 -5.4894 -67.7349 174.0286 56.4727 170.0693 51.8328 -65.7231 178.7463 -58.9757 59.8725 -59.0369 63.2411 -177.9107 -177.4364 -58.5508 60.4793 59.078 177.9636 -63.0063 57.9182 -66.4177 177.5049 179.741 55.4051 -60.6723 -179.4149 58.1693 -60.2978 58.7665 -63.6492 177.8836 178.0555 58.8562 -60.088 -59.046 -178.2453 62.8105 98.7979 -143.7875 -26.9661 -81.4281 35.9865 152.8079 -177.6947 2.8442 2.5315 -176.9296 -4.6084 177.2872 175.1758 -2.9286 70.8952 -163.447 -47.3047 -109.9798 15.678 131.8202 178.4056 -2.1274 -0.702 178.765 179.9629 0.367 -0.9004 179.5037 -110.9095 10.6018 130.4656 69.63 -168.8587 -48.9949 -176.6262 1.3666 3.4489 -178.5582 0.5778 -179.8233 -179.4983 0.1006 -117.5368 117.858 0.1956 62.5417 -62.0635 -179.7259 57.9464 171.7256 -63.4999 -66.2962 47.483 172.2575 175.7825 -70.4383 54.3362 -58.0252 63.4227 -171.8267 -176.0582 -54.6103 70.1403 66.0788 -172.4733 -47.7227 -57.5787 64.0093 -171.31 66.613 -171.799 -47.1183 -175.6729 -54.0849 70.5957 58.1959 171.9283 -63.3813 176.5831 -69.6845 55.0059 -65.7104 48.022 172.7124 -65.1859 174.8272 54.4888 59.079 -60.9079 178.7538 176.7351 56.7482 -63.5902 -54.14 -174.4407 65.4129 -178.4392 61.2601 -58.8862 63.8873 -56.4135 -176.5598 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 332 342 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 57 57 57 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= 115102 LenC2= 19449 LenP2D= 58946. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 314 RedAO= T EigKep= 2.41D-04 NBF= 314 NBsUse= 314 1.00D-06 EigRej= -1.00D+00 NBFU= 314 Using GEDIIS/GDIIS optimizer. local minimum Step number 11 out of a maximum of 332 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00095 0.00331 0.00334 0.00426 0.00535 0.00579 0.00601 0.00636 0.00689 0.00741 0.00747 0.00996 0.01121 0.01179 0.01401 0.01433 0.01501 0.01530 0.01777 0.01960 0.01972 0.01991 0.02057 0.02101 0.02113 0.02363 0.03092 0.03115 0.03803 0.04288 0.04315 0.04873 0.04889 0.04970 0.05020 0.05059 0.05178 0.05431 0.05449 0.05468 0.05487 0.05526 0.05551 0.05575 0.05678 0.05736 0.05809 0.06205 0.06212 0.06242 0.06301 0.06382 0.06431 0.07033 0.07371 0.08480 0.08554 0.08712 0.08806 0.08874 0.08895 0.09070 0.09269 0.09794 0.10002 0.10825 0.10848 0.11561 0.11619 0.11623 0.11889 0.13157 0.13270 0.13377 0.13604 0.15101 0.15439 0.15685 0.15846 0.15986 0.16000 0.16000 0.16002 0.16002 0.16007 0.16047 0.16069 0.16116 0.16243 0.16297 0.16650 0.18385 0.18492 0.19156 0.21450 0.22205 0.22762 0.23171 0.23616 0.24691 0.25002 0.25040 0.25115 0.25248 0.26278 0.27548 0.27619 0.28012 0.28840 0.28955 0.29039 0.29149 0.30495 0.31056 0.31216 0.31232 0.31489 0.31633 0.31743 0.31881 0.31967 0.32078 0.32115 0.32254 0.32314 0.32379 0.32481 0.32496 0.32545 0.32558 0.32565 0.32810 0.32977 0.33027 0.33183 0.33189 0.33208 0.33219 0.33267 0.33294 0.33316 0.33401 0.33452 0.33661 0.34035 0.34061 0.34127 0.34170 0.34233 0.34256 0.34652 0.35108 0.37063 0.37905 0.38094 0.38179 0.38421 0.40963 0.41909 0.44699 0.45570 0.46818 0.47463 0.49518 0.54063 RFO step: Lambda=-8.62557464D-08. 1 2 0.00110107 0.00000064 0.00000048 0.00000007 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 R57 R58 R59 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 A105 A106 A107 A108 A109 A110 A111 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 2.78398 2.78484 2.78509 2.78146 2.66578 1.87029 2.81643 2.80089 2.80175 2.82161 2.80704 2.80869 2.87732 2.68997 2.69822 2.87833 2.70632 2.66253 2.08680 2.10985 2.11596 2.09354 2.87592 2.68199 2.67277 2.89805 2.90360 2.11927 2.08850 2.90532 2.09128 2.11876 2.07455 2.90230 2.11783 2.08748 2.90679 2.09270 2.11655 2.93460 2.93221 2.10499 2.08427 2.10049 2.10037 2.08409 2.10046 2.08350 2.08378 2.10107 2.09547 2.07922 2.08619 2.08902 2.08992 2.08781 2.08700 2.08974 2.08860 1.90863 1.91043 1.92436 1.98603 1.95381 1.93196 1.96654 1.95037 1.92370 2.16205 2.04057 2.08056 2.12146 2.07512 2.08660 1.96697 1.85604 1.94040 1.89023 1.93383 1.87145 1.97644 1.93211 1.85961 1.89940 1.92995 1.86295 2.08001 2.13881 2.06431 2.03676 2.14875 2.09750 2.01500 2.13131 2.13672 1.91636 1.94876 1.90174 1.90255 1.90752 1.88634 1.91907 1.89849 1.95138 1.90814 1.90105 1.88507 2.14488 2.06300 2.07521 1.91821 1.93955 1.90350 1.90402 1.91445 1.88373 1.91999 1.90183 1.94483 1.91122 1.90176 1.88368 1.94343 1.95119 1.91874 1.94076 1.85737 1.84746 1.94274 1.84028 1.91258 1.94186 1.90915 1.91622 1.94254 1.91249 1.84119 1.90842 1.94191 1.91634 1.94243 1.91322 1.84014 1.91103 1.94100 1.91491 1.94142 1.84247 1.91433 1.93992 1.91117 1.91347 1.93532 1.97186 1.91260 1.86811 1.87545 1.89741 1.92952 1.93493 1.94171 1.88277 1.87980 1.89308 1.94013 1.93073 1.93658 1.89400 1.88084 1.87951 -1.01496 -3.12273 1.09912 1.01047 -1.10250 3.11876 1.01326 -1.10341 3.11974 -1.00982 -3.11587 1.10712 3.11398 -0.04663 -1.19190 3.02281 0.99131 2.88449 0.81602 -1.21548 3.06804 -1.10289 0.97940 -0.99694 1.11532 -3.08558 -3.05305 -0.96403 1.11619 0.99428 3.08330 -1.11966 1.09885 -1.03973 -3.05888 -3.00711 1.13750 -0.88166 -3.09070 1.08317 -0.99138 1.00074 -1.10858 3.10006 3.08328 0.98788 -1.08877 -0.99902 -3.09442 1.11212 1.74939 -2.48543 -0.43740 -1.39794 0.65043 2.69845 -3.12891 0.00180 0.01854 -3.13393 -0.05525 3.10543 3.08089 -0.04162 1.24502 -2.88153 -0.84054 -1.90136 0.25528 2.29627 -3.13092 0.02109 0.01549 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-0.00001 -0.00006 -0.00001 0.00000 -0.00001 -0.00004 -0.00001 -0.00004 0.00000 0.00002 -0.00001 0.00000 0.00000 0.00000 -0.00004 0.00005 0.00003 0.00001 0.00000 0.00001 0.00002 0.00001 0.00002 0.00000 0.00001 0.00001 -0.00002 0.00003 -0.00005 -0.00003 -0.00002 -0.00003 -0.00002 -0.00002 -0.00002 0.00000 -0.00003 -0.00001 -0.00030 -0.00033 -0.00034 -0.00009 0.00004 -0.00018 -0.00006 0.00003 0.00002 0.00014 -0.00009 -0.00005 -0.00023 -0.00007 -0.00021 0.00016 0.00019 0.00019 -0.00015 -0.00013 0.00001 0.00003 0.00023 0.00002 0.00002 -0.00020 0.00018 -0.00002 0.00003 -0.00001 -0.00007 0.00007 0.00000 -0.00001 -0.00010 0.00003 0.00002 0.00001 0.00006 -0.00006 -0.00001 -0.00010 -0.00002 0.00008 0.00011 0.00003 -0.00005 0.00002 0.00003 -0.00008 0.00009 -0.00001 -0.00005 0.00003 -0.00004 0.00006 -0.00003 -0.00008 0.00002 0.00007 -0.00004 0.00010 0.00006 -0.00006 -0.00010 0.00003 0.00004 0.00004 -0.00001 0.00003 -0.00005 -0.00005 0.00005 0.00001 0.00004 -0.00004 0.00001 -0.00007 0.00001 0.00001 0.00008 -0.00010 0.00003 -0.00003 0.00007 0.00005 -0.00002 0.00000 -0.00005 -0.00004 0.00006 -0.00017 -0.00008 0.00000 0.00030 -0.00010 -0.00002 -0.00006 -0.00004 0.00005 0.00003 0.00005 -0.00002 -0.00006 -0.00002 0.00005 0.00001 0.00003 0.00014 0.00006 0.00010 -0.00007 -0.00007 -0.00001 -0.00006 0.00005 0.00004 0.00001 -0.00005 -0.00002 -0.00163 -0.00188 -0.00123 -0.00124 -0.00133 -0.00024 -0.00025 -0.00033 0.00067 0.00063 0.00065 -0.00031 -0.00035 -0.00032 -0.00059 -0.00066 -0.00060 0.00034 0.00028 0.00034 -0.00074 -0.00058 -0.00054 -0.00102 -0.00086 -0.00082 -0.00003 0.00002 -0.00002 0.00013 0.00018 0.00013 0.00012 0.00020 0.00010 -0.00010 -0.00003 -0.00013 0.00042 0.00031 0.00074 0.00046 0.00035 0.00078 0.00044 0.00039 0.00040 0.00035 -0.00053 -0.00028 -0.00049 -0.00024 0.00045 0.00021 0.00038 0.00042 0.00017 0.00035 -0.00024 -0.00019 -0.00020 -0.00016 -0.00013 -0.00006 -0.00016 -0.00009 0.00208 0.00201 0.00172 0.00204 0.00196 0.00167 0.00015 -0.00011 0.00004 -0.00022 0.00032 0.00025 0.00042 0.00035 0.00054 0.00057 0.00043 0.00043 0.00046 0.00032 0.00015 0.00024 0.00017 0.00026 0.00036 0.00028 0.00018 0.00027 0.00020 -0.00027 -0.00024 -0.00036 -0.00021 -0.00018 -0.00029 -0.00038 -0.00035 -0.00046 -0.00011 -0.00016 -0.00024 -0.00020 -0.00025 -0.00033 -0.00020 -0.00025 -0.00033 0.00012 0.00022 0.00014 0.00013 0.00023 0.00014 0.00017 0.00028 0.00019 0.00030 0.00029 0.00030 0.00036 0.00035 0.00036 0.00032 0.00031 0.00032 -0.00033 -0.00034 -0.00033 -0.00030 -0.00032 -0.00031 -0.00018 -0.00019 -0.00018 2.78397 2.78479 2.78502 2.78144 2.66581 1.87031 2.81683 2.80114 2.80198 2.82183 2.80717 2.80884 2.87718 2.68986 2.69821 2.87829 2.70636 2.66254 2.08679 2.10979 2.11591 2.09351 2.87598 2.68198 2.67276 2.89800 2.90359 2.11927 2.08849 2.90528 2.09127 2.11872 2.07455 2.90232 2.11783 2.08748 2.90679 2.09270 2.11651 2.93465 2.93224 2.10501 2.08427 2.10051 2.10039 2.08410 2.10048 2.08350 2.08379 2.10109 2.09545 2.07925 2.08614 2.08899 2.08990 2.08778 2.08698 2.08972 2.08858 1.90863 1.91040 1.92435 1.98573 1.95348 1.93162 1.96645 1.95041 1.92351 2.16199 2.04060 2.08058 2.12160 2.07503 2.08655 1.96674 1.85598 1.94019 1.89038 1.93401 1.87165 1.97629 1.93198 1.85962 1.89943 1.93018 1.86297 2.08003 2.13862 2.06449 2.03673 2.14878 2.09749 2.01493 2.13138 2.13672 1.91635 1.94866 1.90177 1.90257 1.90753 1.88640 1.91901 1.89848 1.95128 1.90812 1.90113 1.88518 2.14491 2.06295 2.07522 1.91824 1.93946 1.90359 1.90401 1.91440 1.88376 1.91995 1.90190 1.94480 1.91114 1.90178 1.88375 1.94339 1.95129 1.91880 1.94071 1.85727 1.84750 1.94278 1.84032 1.91257 1.94189 1.90910 1.91617 1.94259 1.91251 1.84123 1.90838 1.94192 1.91626 1.94244 1.91322 1.84022 1.91094 1.94103 1.91488 1.94149 1.84252 1.91432 1.93992 1.91112 1.91343 1.93539 1.97169 1.91253 1.86811 1.87575 1.89731 1.92950 1.93486 1.94167 1.88282 1.87983 1.89313 1.94012 1.93067 1.93656 1.89405 1.88086 1.87954 -1.01481 -3.12267 1.09922 1.01040 -1.10257 3.11875 1.01321 -1.10336 3.11978 -1.00981 -3.11593 1.10709 3.11235 -0.04851 -1.19313 3.02156 0.98999 2.88426 0.81576 -1.21581 3.06871 -1.10226 0.98006 -0.99725 1.11497 -3.08590 -3.05365 -0.96470 1.11559 0.99463 3.08358 -1.11932 1.09811 -1.04031 -3.05942 -3.00813 1.13664 -0.88248 -3.09072 1.08319 -0.99140 1.00087 -1.10840 3.10019 3.08340 0.98808 -1.08867 -0.99912 -3.09444 1.11199 1.74981 -2.48512 -0.43667 -1.39748 0.65078 2.69923 -3.12847 0.00219 0.01894 -3.13359 -0.05577 3.10515 3.08041 -0.04186 1.24547 -2.88132 -0.84017 -1.90094 0.25546 2.29661 -3.13115 0.02090 0.01528 -3.11585 3.11683 -0.00948 -0.02948 3.12740 -1.81999 0.27710 2.39534 1.31077 -2.87533 -0.75709 -3.09269 0.02829 0.02842 -3.13378 0.00782 3.13403 -3.11392 0.01228 -1.97110 2.12942 0.08278 1.14932 -1.03334 -3.07998 1.01386 3.06098 -1.10220 -1.12589 0.92123 3.04123 3.09899 -1.13708 0.98292 -1.00664 1.10874 -3.05479 -3.08971 -0.97434 1.14532 1.13713 -3.03068 -0.91102 -1.01594 1.10195 -3.06217 1.11455 -3.05074 -0.93169 -3.10870 -0.99081 1.12825 1.01160 3.05938 -1.10716 3.10131 -1.13409 0.98255 -1.12515 0.92263 3.03927 -1.09032 3.10572 0.99751 1.09825 -0.98891 -3.09711 3.10213 1.01498 -1.09323 -0.99258 -3.09807 1.10021 3.10646 1.00097 -1.08394 1.09652 -1.00898 -3.09388 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000058 0.000011 0.004923 0.001101 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.079636e-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 2 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 10 11 11 11 13 13 13 14 14 14 15 16 16 16 17 17 17 18 18 18 19 19 20 20 21 21 22 22 23 23 23 24 24 24 25 25 25 19 20 21 22 12 57 8 13 14 9 16 17 8 10 12 9 10 15 26 27 28 29 23 12 15 18 19 30 31 20 32 33 34 21 35 36 22 37 38 24 25 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 1.4732 1.4737 1.4738 1.4719 1.4107 0.9897 1.4904 1.4822 1.4826 1.4931 1.4854 1.4863 1.5226 1.4235 1.4278 1.5231 1.4321 1.4089 1.1043 1.1165 1.1197 1.1079 1.5219 1.4192 1.4144 1.5336 1.5365 1.1215 1.1052 1.5374 1.1067 1.1212 1.0978 1.5358 1.1207 1.1046 1.5382 1.1074 1.12 1.5529 1.5517 1.1139 1.1029 1.1115 1.1115 1.1029 1.1115 1.1025 1.1027 1.1118 1.1089 1.1003 1.104 1.1055 1.1059 1.1048 1.1044 1.1058 1.1052 -DE/DX = 0.0|-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 = -0.0001|-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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 A105 A106 A107 A108 A109 A110 A111 19 21 12 8 8 13 9 9 16 8 8 10 9 9 10 4 4 4 6 6 26 5 5 5 7 7 28 6 6 7 12 12 15 3 3 6 4 4 4 19 19 30 4 4 4 20 20 32 7 7 11 5 5 5 21 21 35 5 5 5 22 22 37 11 11 11 24 24 25 1 1 1 13 13 40 1 1 1 14 14 42 2 2 2 16 16 44 2 2 2 17 17 46 10 10 10 48 48 49 18 18 18 51 51 52 18 18 18 54 54 55 1 2 3 4 4 4 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 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 23 23 23 23 23 23 24 24 24 24 24 24 25 25 25 25 25 25 20 22 57 13 14 14 16 17 17 10 12 12 10 15 15 6 26 27 26 27 27 7 28 29 28 29 29 7 23 23 15 18 18 6 11 11 19 30 31 30 31 31 20 32 33 32 33 33 11 34 34 21 35 36 35 36 36 22 37 38 37 38 38 24 25 39 25 39 39 13 40 41 40 41 41 14 42 43 42 43 43 16 44 45 44 45 45 17 46 47 46 47 47 48 49 50 49 50 50 51 52 53 52 53 53 54 55 56 55 56 56 109.3563 109.4598 110.2575 113.791 111.9452 110.6932 112.6746 111.7478 110.2196 123.8762 116.9159 119.2071 121.5505 118.8954 119.5535 112.6993 106.3435 111.1767 108.302 110.8 107.2264 113.2415 110.7017 106.5478 108.8277 110.578 106.7394 119.1758 122.545 118.2763 116.6975 123.1143 120.1779 115.4508 122.1148 122.425 109.7993 111.6555 108.9618 109.0081 109.2931 108.0794 109.9544 108.7757 111.8058 109.3281 108.9219 108.0066 122.8928 118.2011 118.9005 109.9053 111.1279 109.0627 109.0924 109.69 107.9296 110.0073 108.967 111.4307 109.5048 108.9628 107.9269 111.3503 111.7947 109.9359 111.1974 106.4193 105.8518 111.3108 105.4404 109.5829 111.2604 109.386 109.7915 111.2993 109.5778 105.4925 109.3444 111.2634 109.798 111.2932 109.6192 105.4323 109.4942 111.211 109.7163 111.2353 105.5657 109.6833 111.1493 109.5021 109.634 110.8859 112.9794 109.5841 107.0347 107.4553 108.7136 110.5532 110.8631 111.2518 107.8748 107.7049 108.4655 111.1614 110.6226 110.9577 108.5184 107.7644 107.6879 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 20 20 20 19 19 19 22 22 22 21 21 21 57 57 13 13 13 14 14 14 8 8 8 14 14 14 8 8 8 13 13 13 16 16 16 17 17 17 9 9 9 17 17 17 9 9 9 16 16 16 10 10 10 12 12 12 8 8 12 12 8 8 10 10 10 10 10 15 15 15 9 9 15 15 9 9 10 10 6 6 6 7 7 7 15 15 18 18 12 12 18 18 12 12 12 15 15 15 4 4 4 30 30 30 31 31 31 4 4 4 32 32 32 33 33 33 5 5 5 35 35 35 36 36 36 5 5 5 37 37 37 38 38 38 11 11 11 25 25 25 39 39 39 11 11 11 24 24 24 39 39 1 1 1 1 1 1 2 2 2 2 2 2 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 12 12 8 8 8 8 8 8 13 13 13 13 13 13 14 14 14 14 14 14 9 9 9 9 9 9 16 16 16 16 16 16 17 17 17 17 17 17 8 8 8 8 8 8 10 10 10 10 12 12 12 12 9 9 9 9 9 9 10 10 10 10 15 15 15 15 23 23 23 23 23 23 12 12 12 12 15 15 15 15 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 20 21 21 21 21 21 21 21 21 21 22 22 22 22 22 22 22 22 22 24 24 24 24 24 24 24 24 24 25 25 25 25 25 25 25 25 13 40 41 14 42 43 16 44 45 17 46 47 6 11 6 26 27 6 26 27 19 30 31 19 30 31 20 32 33 20 32 33 7 28 29 7 28 29 21 35 36 21 35 36 22 37 38 22 37 38 4 26 27 4 26 27 7 23 7 23 3 11 3 11 5 28 29 5 28 29 6 23 6 23 11 34 11 34 48 49 50 48 49 50 3 6 3 6 7 34 7 34 24 25 39 24 25 39 1 40 41 1 40 41 1 40 41 1 42 43 1 42 43 1 42 43 2 44 45 2 44 45 2 44 45 2 46 47 2 46 47 2 46 47 51 52 53 51 52 53 51 52 53 54 55 56 54 55 56 54 55 -58.1528 -178.9195 62.9747 57.8957 -63.1686 178.6918 58.0557 -63.2206 178.748 -57.8584 -178.5265 63.4331 178.4178 -2.6718 -68.291 173.1941 56.7981 165.2692 46.7543 -69.6417 175.7855 -63.1907 56.1157 -57.1207 63.9031 -176.7905 -174.927 -55.2351 63.9527 56.9683 176.6601 -64.152 62.9593 -59.5721 -175.2611 -172.2949 65.1737 -50.5153 -177.0838 62.0609 -56.8019 57.3383 -63.5169 177.6202 176.6587 56.6012 -62.3818 -57.2395 -177.2971 63.72 100.2325 -142.4045 -25.0615 -80.096 37.267 154.61 -179.2734 0.1031 1.0623 -179.5612 -3.1654 177.928 176.5221 -2.3846 71.3342 -165.0994 -48.1597 -108.9397 14.6267 131.5665 -179.3883 1.2085 0.8873 -178.5159 178.5886 -0.5396 -1.6796 179.1921 -104.397 15.7613 137.1442 74.9848 -164.8569 -43.474 -177.207 1.6275 1.6255 -179.54 0.4299 179.5524 -178.4389 0.6836 -112.9671 121.974 4.7184 65.8263 -59.2326 -176.4882 58.0813 175.3672 -63.1613 -64.5239 52.762 174.2335 177.5486 -65.1655 56.306 -57.6609 63.54 -175.0063 -177.0158 -55.8149 65.6388 65.1743 -173.6248 -52.1711 -58.203 63.1464 -175.4359 63.8703 -174.7803 -53.3626 -178.1042 -56.7548 64.6629 57.9537 175.2769 -63.4436 177.6849 -64.992 56.2875 -64.4761 52.847 174.1265 -62.4878 177.9278 57.1363 62.9042 -56.6802 -177.4717 177.7206 58.1361 -62.6553 -56.8516 -177.4867 63.0562 178.0048 57.3697 -62.0874 62.8362 -57.7989 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 316.2255999999998 AuxInfo=1/0/N:24,25,23,16,17,13,14,21,22,19,20,15,9,8,18,10,7,11,6,12,5,4,3,2,1/E:(1,2)(4,5)(6,7)(8,9)(10,11)/CRV:12.3,16.3,17.3,18.3,19.3,20.3/rA:57OOONNC3C3CCC3C3C3CCC3CCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s4s6;s5s7;s6s7;;s3s6s11;s4;s4;s7s11;s5;s5;s11;s1s13;s1s14;s2s16;s2s17;s10;s18;s18;s8;s8;s9;s9;s13;s13;s14;s14;s15;s16;s16;s17;s17;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s25;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2841822 0.1194319 0.0943484 -9.95505 -9.93453 -9.93320 -9.92799 -9.92766 -9.92509 -9.92054 -9.91940 -9.91466 -9.91216 -9.91122 -9.90883 -9.90554 -9.90245 -9.89881 -9.89651 -9.89572 -9.88963 -9.88889 -9.87452 -0.97467 -0.94179 -0.93585 -0.83507 -0.82669 -0.78501 -0.74677 -0.70274 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0.00710 -0.00456 -0.01475 0.00353 0.02875 -0.00190 0.01894 0.01402 -0.03904 0.02524 0.02137 0.02830 0.03979 0.03781 0.06062 0.01273 0.02654 0.03600 0.01053 0.01202 0.01659 -0.00452 -0.03610 -0.01952 -0.01022 -0.03803 0.00643 -0.05315 0.01800 -0.03082 -0.03316 0.01267 -0.00201 -0.02942 -0.01813 -0.02546 0.03061 -0.00168 -0.00876 -0.04527 0.01540 0.02062 0.02114 -0.02875 0.00659 0.00982 -0.00083 0.02019 0.00075 0.08911 0.01563 0.00197 -0.07334 0.00384 -0.00863 -0.03237 0.00833 -0.02117 0.06256 -0.00105 -0.01294 -0.00755 0.04630 0.00135 0.03587 0.04913 -0.00155 0.02785 0.01376 0.03016 0.01792 0.00489 -0.07409 -0.03416 0.00037 0.00624 0.02653 -0.21956 -0.15810 0.10144 0.13828 -0.02879 -0.08424 0.01446 0.07575 -0.02671 -0.03047 -0.02917 0.04092 -0.13406 -0.06701 -0.21564 0.21021 -0.13295 -0.06820 0.10824 0.15122 -0.00915 -0.01044 0.09320 0.23991 -0.16944 -0.00727 -0.10120 -0.07839 -0.40068 0.05496 0.41713 0.25913 0.39797 0.03252 -0.01306 -0.36091 -0.10197 0.00937 0.17390 -0.09575 -0.03355 -0.25872 0.07542 -0.00029 -0.02179 0.04508 -0.04530 0.12735 0.04659 0.16323 -0.25253 0.01602 0.05867 0.06827 -0.01963 0.23698 0.07060 -0.06822 -0.01722 0.04137 -0.03402 0.05307 -0.13133 0.05774 -0.12760 0.08427 -0.17039 0.33087 -0.15843 -0.21137 -0.12533 0.14917 -0.21756 0.10026 0.34942 0.15566 -0.15063 -0.08330 -0.11417 -0.01047 0.10113 -0.01796 -0.09005 0.34317 -0.07168 0.06519 -0.62511 -0.00477 -0.00210 0.00402 -0.00332 -0.00140 0.00232 -0.00094 0.00073 0.00302 -0.00085 0.00634 0.00019 0.00038 -0.00018 -0.00076 -0.00337 -0.00509 -0.00101 0.00540 -0.00702 -0.00118 0.00726 -0.01441 -0.02960 -0.00045 0.00052 0.00001 -0.00001 -0.00002 -0.00012 -0.00119 -0.00003 -0.00007 0.00000 -0.00003 -0.00102 0.00019 -0.00006 0.00006 0.00084 -0.00009 0.00009 -0.00004 -0.00065 0.00095 -0.00017 -0.00024 -0.00010 -0.00018 0.00000 0.00598 0.00003 -0.00046 0.00007 -0.00199 0.00301 0.01300 -0.01314 -0.00429 0.00734 0.00831 -0.01012 -0.02780 -0.00078 0.01679 0.00391 0.01479 -0.03267 0.02895 -0.06815 -0.05845 -0.02341 -0.03197 0.00067 0.07757 0.04773 0.03030 -0.02695 0.03616 -0.01028 0.00178 -0.00669 -0.01728 -0.00553 0.03548 -0.00019 0.02439 -0.00440 -0.01354 -0.03456 0.00187 0.00079 0.00742 0.00221 -0.00275 0.01946 -0.00525 0.00742 -0.00552 -0.02244 0.02120 0.02088 -0.06509 0.04777 -0.00670 0.02886 -0.02988 -0.01016 0.02050 0.00400 -0.05054 0.02504 0.00050 0.00378 -0.00130 0.00089 0.00355 -0.00959 0.00121 0.00860 0.00135 0.04144 -1.06552 0.00667 0.02437 0.02781 -0.01444 0.09020 0.09954 -0.10663 0.00940 -0.07482 0.18133 -0.05725 0.05826 0.14145 0.17537 -0.19072 0.22513 -0.05153 0.03656 0.08375 -0.05656 0.05520 0.29774 0.28858 -0.21615 -0.14358 0.15283 0.03218 0.19692 -0.11563 -0.02752 0.08459 0.14680 0.00837 0.08278 0.08677 -0.31860 0.20224 0.16053 0.10292 0.34358 0.28200 0.54125 0.10520 0.19111 0.26336 0.02032 0.07249 0.18990 -0.10555 -0.39964 -0.25062 0.05978 -0.37191 0.20484 -0.18450 -0.05252 -0.12176 -0.41762 -0.04085 -0.07247 -0.41053 -0.14892 -0.26256 0.50699 -0.18192 0.09414 -0.59104 -0.13720 0.25294 0.19838 -0.22991 0.25964 -0.14730 0.05633 0.11833 0.09012 0.38320 -0.10771 -0.05865 -0.43763 0.15315 0.09219 0.22773 -0.08913 -0.18123 -0.30424 -0.16931 -0.03958 -0.05606 0.18288 0.18712 0.42668 0.23240 -0.23382 -0.10802 0.10654 -0.07874 0.06483 -0.03279 -0.16976 -0.21382 -0.16525 -0.11726 0.04780 -0.27188 -0.11378 0.12990 -0.07276 0.02339 -0.09214 -0.11880 0.19974 -0.23025 0.02654 -0.02879 -0.01862 0.00306 0.28714 0.57485 -0.08589 0.47585 0.11386 -0.13526 -0.09501 -0.07113 -0.06375 -0.39129 -0.82324 0.42521 0.20245 0.32316 0.06801 1.13143 -0.02247 -1.23922 -0.80391 -0.92517 0.01009 -0.31317 0.50679 0.51621 0.07223 -0.43500 0.08847 0.24172 0.13107 0.21244 -0.05231 0.15540 -0.78407 0.10044 -0.36684 0.25400 -0.55711 0.85717 0.11282 -0.14906 0.28640 0.03173 0.25211 0.24539 0.21716 -0.27954 0.04082 -0.12443 -0.01384 0.05643 0.15266 -0.05586 0.12450 0.94022 -0.23660 -0.04074 -0.02196 -0.85152 0.18084 0.06109 0.56135 0.35667 0.15385 -0.48979 -0.05917 -0.15093 0.12702 0.21064 -0.12972 -0.02394 0.38395 0.03466 0.01048 0.47784 0.02447 -0.00147 -0.01213 0.03454 0.01474 0.00057 -0.02017 0.01921 -0.01767 -0.00602 -0.05488 0.02546 0.00733 -0.01514 -0.00030 0.01198 -0.01426 -0.02566 -0.03515 0.03505 -0.00012 0.01466 -0.00405 -0.00623 -0.00022 1 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 25 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 46 H 1S 2S 47 H 1S 2S 48 H 1S 2S 49 H 1S 2S 50 H 1S 2S 51 H 1S 2S 52 H 1S 2S 53 H 1S 2S 54 H 1S 2S 55 H 1S 2S 56 H 1S 2S 57 H 1S 2S 1 0.8037 -2.6718 -0.3334 2.8099 -179.8928 -140.4923 -147.4097 5.7755 -12.2034 -1.5232 -23.9612 15.4393 8.5219 5.7755 -12.2034 -1.5232 -63.3612 -51.9911 3.4663 20.5477 -67.1155 12.4756 4.4076 9.1629 10.5562 -27.9748 -11619.0180 -3932.8829 -1101.0857 237.3426 -455.4865 234.1926 81.7554 83.6123 102.0786 -2476.1004 -1797.4986 -850.4252 63.3391 -71.2429 19.4513 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 316.2255999999998 AuxInfo=1/0/N:24,25,23,16,17,13,14,21,22,19,20,15,9,8,18,10,7,11,6,12,5,4,3,2,1/E:(1,2)(4,5)(6,7)(8,9)(10,11)/CRV:12.3,16.3,17.3,18.3,19.3,20.3/rA:57OOONNC3C3CCC3C3C3CCC3CCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s4s6;s5s7;s6s7;;s3s6s11;s4;s4;s7s11;s5;s5;s11;s1s13;s1s14;s2s16;s2s17;s10;s18;s18;s8;s8;s9;s9;s13;s13;s14;s14;s15;s16;s16;s17;s17;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s25;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2829080 0.1150091 0.0912862 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= 300 300 300 300 300 MxSgAt= 57 MxSgA2= 57. 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 57 57 57 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 57 57 57 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 57 57 57 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 57 57 57 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 57 57 57 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 57 57 57 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 57 57 57 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 57 57 57 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 57 57 57 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 57 57 57 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= 115102 LenC2= 19326 LenP2D= 58425. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 314 RedAO= T EigKep= 2.63D-04 NBF= 314 NBsUse= 314 1.00D-06 EigRej= -1.00D+00 NBFU= 314 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= 300 300 300 300 300 MxSgAt= 57 MxSgA2= 57. 1 Closed 1 0 1 -1114.53175740170 -1114.66852013594 -0.136762734238 -1114.94154603719 -0.273025901248 -1114.94702305460 -0.005477017405 -1114.95889808716 -0.011875032566 -1114.95971525562 -0.000817168455 -1114.95978670276 -0.000071447146 -1114.95979503088 -0.000008328117 -1114.95985777850 -0.000062747617 -1114.95986657117 -0.000008792674 -1114.95986565357 0.000000917600 -1114.95986683448 -0.000001180911 -1114.95986685412 -0.000000019635 -1114.95986685478 -0.000000000668 -1114.95986685494 -0.000000000152 -1114.95986685490 0.000000000041 -1114.95986685 16 1.110108703215e+03 -7.261158205622e+03 2.704733649908e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 318220 IEndB= 318220 NGot= 939524096 MDV= 939321427 LenX= 939321427 LenY= 939222390 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. 3.16219279e-01 -1.05117463e+00 -1.31185903e-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 8 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.010870690 0.015583383 -0.005671391 0.019201606 -0.003947418 0.002274619 -0.019873758 -0.018234140 0.012849738 0.001557753 0.014145877 0.008530341 0.008576610 -0.009076402 -0.010907797 0.000473165 0.001401020 0.003707139 0.008472933 -0.002698065 -0.008971611 -0.005505991 -0.008526523 0.007534953 -0.003187096 0.012334202 0.001558628 -0.000716875 0.001175514 0.001793675 -0.005335997 -0.002467005 0.003251638 0.006279895 0.003384182 -0.004142382 0.001465406 -0.014072569 -0.005813222 -0.002251345 -0.014629026 -0.001181730 0.000507241 -0.000987551 -0.002588150 -0.011018361 0.006148475 0.008763737 -0.007515386 0.010875903 0.005280749 -0.005185312 -0.000699209 0.003926064 0.004862869 0.006288759 -0.004774509 -0.004361739 0.004984937 0.007652282 0.002255505 -0.008968579 0.003085864 0.006399815 0.001377973 -0.008425854 0.007763261 0.014770895 0.004642045 0.001132035 -0.003282685 0.005911824 -0.005281234 -0.002729107 -0.003684104 -0.000002223 0.003658920 -0.007782473 -0.004735595 0.000113216 -0.000449066 0.003143145 -0.002420848 0.001454796 0.003637809 -0.001080200 0.002509871 -0.001162453 0.004130087 0.002973767 -0.003627358 0.001651628 0.001550184 0.000747764 0.001018746 -0.002261442 0.002070563 0.004605655 -0.000907274 0.003539513 -0.000681765 -0.002470082 0.003180947 -0.001574633 -0.004054889 0.004011388 0.001752522 -0.002409150 0.000089830 -0.000968892 0.001295744 0.001151727 -0.004638883 0.000029564 0.009468404 -0.004055940 -0.006454563 0.005997988 -0.003381558 -0.003087693 0.003931040 -0.005001919 -0.001749844 0.000448154 -0.005553979 0.003415301 -0.000431094 -0.004719398 0.005770325 -0.006185786 0.000410745 0.002761341 -0.006555510 -0.002273469 0.003208070 -0.004047124 0.004594948 -0.004357804 -0.004696470 0.004461164 -0.001948410 -0.001436992 0.003314959 -0.005945529 -0.000531447 0.000582428 -0.002308474 0.000468151 -0.001772112 -0.002494205 0.004152732 0.002002595 -0.004682733 -0.000858362 -0.007320963 0.000350746 0.000455111 0.002386225 0.005366475 -0.004433950 0.002092639 -0.002231760 -0.000516349 -0.007388662 0.000885181 0.005953536 0.001971124 -0.002028874 -0.001071397 0.011932784 0.001450352 0.019873758 0.005882154 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1114.97409024845 -1114.97410996556 -0.000019717113 -1114.97410980602 0.000000159543 -1114.97411007913 -0.000000273119 -1114.97411008434 -0.000000005210 -1114.97411008697 -0.000000002629 -1114.97411008724 -0.000000000264 -1114.97411008723 0.000000000007 -1114.97411009 8 1.109388435182e+03 -7.211166888052e+03 2.680132867081e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 318220 IEndB= 318220 NGot= 939524096 MDV= 939321427 LenX= 939321427 LenY= 939222390 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.786756 -18.755894 -18.748898 -13.994848 -13.982566 -9.960895 -9.938123 -9.936162 -9.929818 -9.929403 -9.926488 -9.924293 -9.922337 -9.917020 -9.913643 -9.912973 -9.912114 -9.909995 -9.909943 -9.906036 -9.902564 -9.900627 -9.893482 -9.892546 -9.880501 -0.965577 -0.929254 -0.921737 -0.840448 -0.830126 -0.780430 -0.739988 -0.701944 -0.695870 -0.688851 -0.685235 -0.655217 -0.633254 -0.623262 -0.614856 -0.584530 -0.580382 -0.576292 -0.573958 -0.558303 -0.519285 -0.507532 -0.500299 -0.491047 -0.475398 -0.448522 -0.442777 -0.437580 -0.424831 -0.418216 -0.415489 -0.410748 -0.407443 -0.406848 -0.399177 -0.395502 -0.389564 -0.381454 -0.379177 -0.373050 -0.368332 -0.358322 -0.354082 -0.350239 -0.349722 -0.347041 -0.340873 -0.338290 -0.337234 -0.330214 -0.325132 -0.321336 -0.317037 -0.313579 -0.308422 -0.307825 -0.305360 -0.302359 -0.295145 -0.286578 -0.279261 -0.273260 -0.254379 -0.247520 -0.210157 -0.200794 -0.193607 -0.188049 -0.171191 -0.156458 -0.035123 -0.026399 0.023237 0.054636 0.062958 0.074305 0.076417 0.081870 0.093166 0.098592 0.100965 0.103206 0.105463 0.106240 0.109876 0.114381 0.119898 0.122233 0.126602 0.131275 0.131886 0.133420 0.137095 0.138615 0.141031 0.142997 0.143494 0.152746 0.158557 0.161135 0.164280 0.168520 0.170803 0.174941 0.177622 0.179325 0.182096 0.185779 0.186506 0.188906 0.192206 0.193027 0.195549 0.199243 0.204289 0.205878 0.209080 0.212796 0.214060 0.215250 0.220559 0.221296 0.229506 0.234874 0.240683 0.243958 0.256361 0.266213 0.274536 0.276442 0.283218 0.290411 0.295267 0.297215 0.303712 0.311685 0.313066 0.319782 0.321792 0.323017 0.328197 0.332766 0.335504 0.341230 0.343470 0.347454 0.351238 0.355578 0.363178 0.366523 0.371882 0.374611 0.376644 0.380852 0.387361 0.391427 0.399317 0.404861 0.408626 0.417390 0.421998 0.422968 0.430035 0.434165 0.442439 0.446483 0.458373 0.461002 0.466531 0.468840 0.473865 0.487790 0.493802 0.508817 0.526769 0.528953 0.543106 0.545311 0.555719 0.563827 0.580091 0.594836 0.603359 0.604933 0.624781 0.649661 0.652925 0.667636 0.672986 0.725455 0.734057 0.741844 0.761837 0.770939 0.780381 0.793273 0.802542 0.833120 0.851841 0.859579 0.869475 0.876308 0.895111 0.899820 0.902973 0.906822 0.916606 0.921022 0.925055 0.935421 0.942825 0.947603 0.954286 0.962288 0.973150 0.976353 0.997376 1.003891 1.009071 1.018321 1.030266 1.039658 1.044679 1.061860 1.074505 1.080158 1.091006 1.097040 1.103324 1.105452 1.120212 1.120860 1.121633 1.123793 1.134227 1.150398 1.151526 1.159324 1.174985 1.184586 1.192136 1.194600 1.199163 1.210064 1.216170 1.225498 1.236290 1.245104 1.260395 1.263727 1.279204 1.303990 1.321742 1.377151 1.423656 1.427074 1.492602 1.501377 1.513754 1.571485 1.638841 1.712050 1.715577 1.757842 22.349257 22.483476 22.494275 22.550683 22.556431 22.562969 22.588682 22.601009 22.605800 22.616049 22.634311 22.650133 22.657992 22.665679 22.669369 22.678796 22.688996 22.731860 22.753014 22.856633 31.536404 31.555890 41.526124 41.532817 41.535617 29.116562 29.118343 29.118383 22.049304 22.049075 15.954976 15.958452 15.958409 15.958440 15.958366 15.958990 15.956880 15.957429 15.957176 15.956811 15.954832 15.957443 15.957182 15.953767 15.953703 15.953605 15.952792 15.957048 15.957026 15.954933 2.562562 2.389899 2.393299 1.807475 1.814837 1.540076 1.412335 1.590313 1.515258 1.496581 1.499829 1.561138 1.708357 1.350493 1.539451 1.545630 1.666662 1.551596 1.550234 1.485994 1.601201 1.446986 1.368392 1.325749 1.365225 1.200468 1.247068 1.210119 1.376627 1.250454 1.180882 1.370060 1.191828 1.112065 1.149606 1.266427 1.224769 1.194547 1.106193 1.272924 1.118684 1.285971 1.511379 1.390671 1.305673 1.045327 1.299190 1.249250 1.322328 1.488319 1.315839 1.317473 1.489595 1.164701 1.385124 1.430248 1.210061 1.512174 1.370768 1.539758 1.666447 1.430616 2.032613 2.029006 1.271803 2.225735 2.223099 1.664630 1.681257 1.692946 1.489496 1.667308 1.514139 1.930944 1.944233 1.143858 1.183524 1.468244 1.209048 1.226130 1.066469 1.310192 1.298132 1.305999 1.293712 1.358532 1.369761 1.345980 1.289792 1.422232 1.275082 1.245338 1.217615 1.389885 1.179909 1.272473 1.268260 1.350053 1.308730 1.472146 1.286960 1.240647 1.359954 1.243528 1.223653 1.322621 1.271121 1.380019 1.292645 1.296913 1.391577 1.339641 1.432698 1.488657 1.469249 1.383383 1.295684 1.381015 1.345655 1.383588 1.451281 1.261021 1.391864 1.403995 1.565089 1.506174 1.574049 1.600140 1.538543 1.671277 1.621913 1.608061 1.611325 1.661408 2.028562 1.686455 1.852092 1.850528 1.652047 1.841513 1.275362 1.837678 1.839498 1.929551 2.082145 1.758872 2.009107 1.713990 1.687259 1.673259 1.934804 1.673119 1.896885 2.031511 1.965218 1.838502 2.041001 2.108817 2.294785 2.305990 2.038985 2.052296 2.619431 2.331716 2.061035 2.221643 2.096011 2.493976 1.929723 2.153800 1.810435 2.011521 2.055395 2.016644 2.066123 1.865899 1.899016 1.899871 1.991752 2.293550 2.177193 1.934820 2.603688 2.061149 2.173664 2.789368 2.288222 1.937113 2.227369 2.490945 2.448850 2.471961 2.550330 2.412227 2.503893 2.522348 2.512512 2.528489 2.675292 2.745952 2.705631 2.677814 2.846872 2.835127 2.843778 2.934095 2.843243 2.801485 2.910669 3.027464 2.957935 2.966658 2.924133 2.718583 2.814684 2.659108 2.890658 3.016738 2.710494 2.955331 2.856851 2.776713 2.709314 2.695400 2.763547 2.751022 2.725420 2.839484 2.650013 2.656801 2.718184 2.650694 2.709653 2.685248 2.745388 2.668005 2.697383 2.778280 2.806775 2.702589 2.810886 2.810934 2.860077 2.781517 2.852312 2.680021 2.670387 2.872289 2.826958 2.777988 3.062263 2.814807 2.820851 2.937480 3.261288 3.271133 3.125160 2.878467 2.881553 3.721379 3.804570 5.170124 5.164782 5.106594 57.408964 57.404903 57.405150 57.411593 57.412208 57.412363 57.406083 57.382732 57.377709 57.397135 57.409392 57.392659 57.390339 57.387532 57.392910 57.394476 57.396316 57.395996 57.400585 57.391215 80.072727 80.072322 105.847351 105.847349 105.844959 1.109388435182D+03 PT9462.500S 2018-01-24T16:21:35.000+01:00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S|49 H 1S|2S|50 H 1S|2S|51 H 1S|2S|52 H 1S|2S|53 H 1S|2S|54 H 1S|2S|55 H 1S|2S|56 H 1S|2S|57 H 1S|2S 1.13234 0.85942 0.94525 0.88305 1.15472 1.21299 1.06618 0.34052 0.40158 0.24024 1.13234 0.85942 0.94543 0.88275 1.12325 1.18044 1.13018 0.35735 0.33319 0.29158 1.13226 0.85946 0.94615 0.89082 1.19273 1.04958 1.22720 0.40551 0.23230 0.45535 1.15955 0.83069 0.84175 0.78191 0.89845 1.15748 0.90924 0.08706 0.34207 0.08184 1.15955 0.83072 0.83987 0.78230 0.94755 1.05760 0.96220 0.15198 0.22370 0.14846 1.17428 0.81377 0.74751 0.40113 0.88792 0.89817 0.83773 -0.05215 -0.06850 0.15633 1.17428 0.81380 0.74542 0.40435 0.87013 0.92055 0.83331 -0.06207 -0.18271 0.06017 1.17429 0.81407 0.72339 0.72181 0.82923 0.93412 0.88306 0.05953 0.22731 0.15903 1.17431 0.81404 0.72570 0.72769 0.85510 0.92030 0.86647 0.11448 0.22979 0.15252 1.17436 0.81370 0.75247 0.42700 0.87529 0.91083 0.81101 -0.01837 -0.03063 0.12479 1.17426 0.81387 0.74307 0.38427 0.88406 0.89906 0.85150 -0.12062 -0.15032 0.07539 1.17438 0.81368 0.76784 0.38699 0.80761 0.94108 0.80944 0.13310 0.14985 0.16052 1.17432 0.81418 0.73315 0.61587 0.91269 0.89517 0.83134 0.09140 0.16415 0.08075 1.17433 0.81418 0.73401 0.61060 0.82693 0.92382 0.88316 0.04643 0.19190 0.13063 1.17432 0.81381 0.74729 0.56649 0.88378 0.93458 0.82411 0.25129 0.26530 0.26181 1.17432 0.81418 0.73272 0.61826 0.91303 0.86218 0.86229 0.12891 0.11890 0.10694 1.17433 0.81418 0.73371 0.61042 0.85006 0.90894 0.87483 0.09128 0.15986 0.12073 1.17430 0.81405 0.71988 0.60720 0.87653 0.87475 0.87471 0.10866 0.07319 0.07520 1.17438 0.81412 0.74495 0.61402 0.78420 0.94440 0.87058 0.06500 0.20056 0.13016 1.17439 0.81413 0.74651 0.60300 0.91797 0.90524 0.77549 0.14349 0.17644 0.07349 1.17439 0.81413 0.74603 0.60713 0.83000 0.90809 0.86106 0.11456 0.16066 0.11923 1.17438 0.81414 0.74612 0.60340 0.92668 0.84250 0.83021 0.16774 0.11864 0.10169 1.17412 0.81422 0.71974 0.72748 0.95549 0.88009 0.92247 0.24591 0.17412 0.23509 1.17423 0.81429 0.72784 0.68184 0.88239 0.91947 0.91774 0.15039 0.21400 0.21872 1.17423 0.81429 0.72790 0.68202 0.92999 0.91845 0.87138 0.23740 0.21135 0.13267 0.50709 0.25588 0.51513 0.29395 0.51562 0.26779 0.51258 0.27941 0.51362 0.29831 0.51155 0.26585 0.51183 0.27835 0.51294 0.29741 0.52089 0.22770 0.51302 0.29380 0.50920 0.25801 0.51279 0.28038 0.51229 0.29174 0.52004 0.34821 0.51638 0.27416 0.51556 0.29069 0.51548 0.28923 0.51652 0.27442 0.51563 0.28997 0.51588 0.27174 0.51609 0.27204 0.51562 0.29077 0.51301 0.26016 0.51568 0.26388 0.50242 0.22040 0.51457 0.26461 0.51521 0.26471 0.51390 0.25322 0.51337 0.25120 0.51527 0.26515 0.51461 0.26516 0.47815 0.19017 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 O O O N N 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5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 25 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 46 H 1S 2S 47 H 1S 2S 48 H 1S 2S 49 H 1S 2S 50 H 1S 2S 51 H 1S 2S 52 H 1S 2S 53 H 1S 2S 54 H 1S 2S 55 H 1S 2S 56 H 1S 2S 57 H 1S 2S 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 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S|49 H 1S|2S|50 H 1S|2S|51 H 1S|2S|52 H 1S|2S|53 H 1S|2S|54 H 1S|2S|55 H 1S|2S|56 H 1S|2S|57 H 1S|2S 1.13243 0.85935 0.94983 0.90180 1.14401 1.20711 1.04920 0.35185 0.40430 0.24852 1.13243 0.85935 0.95007 0.90154 1.10349 1.14852 1.14834 0.35596 0.32211 0.32453 1.13230 0.85943 0.94806 0.89793 1.17151 1.05277 1.23118 0.40799 0.23395 0.46798 1.15942 0.83085 0.83284 0.75096 0.90199 1.18076 0.92067 0.07610 0.35021 0.07948 1.15944 0.83084 0.83289 0.75785 0.96271 1.04448 0.99074 0.14855 0.19643 0.17009 1.17433 0.81382 0.74700 0.42465 0.88212 0.88801 0.83117 -0.05113 -0.08577 0.16052 1.17432 0.81384 0.74564 0.41837 0.86514 0.91431 0.82336 -0.06673 -0.19268 0.08046 1.17429 0.81408 0.72482 0.71555 0.82554 0.93447 0.88957 0.05706 0.22301 0.15797 1.17431 0.81405 0.72573 0.72536 0.85206 0.92557 0.86329 0.10923 0.23808 0.15035 1.17442 0.81373 0.75061 0.47267 0.86888 0.89972 0.79908 -0.01016 -0.03900 0.13783 1.17430 0.81391 0.74211 0.40746 0.87853 0.89181 0.84106 -0.14891 -0.15036 0.07652 1.17444 0.81371 0.76435 0.43750 0.79111 0.93596 0.80075 0.12272 0.16404 0.16713 1.17431 0.81418 0.73348 0.60960 0.91345 0.89115 0.83633 0.09161 0.16829 0.08180 1.17433 0.81420 0.73401 0.60714 0.82736 0.92775 0.88197 0.03975 0.19824 0.12994 1.17435 0.81384 0.74698 0.58339 0.88038 0.92851 0.81589 0.24570 0.24905 0.26196 1.17431 0.81419 0.73313 0.61347 0.90904 0.85924 0.87236 0.12748 0.11744 0.10736 1.17433 0.81419 0.73374 0.60804 0.85834 0.90021 0.87703 0.10220 0.14969 0.12079 1.17433 0.81407 0.71938 0.61881 0.88196 0.86074 0.86950 0.12559 0.08182 0.07931 1.17441 0.81413 0.74306 0.62315 0.77517 0.94183 0.86872 0.06251 0.19309 0.13589 1.17441 0.81413 0.74406 0.61606 0.92026 0.88921 0.77544 0.14673 0.16528 0.07835 1.17441 0.81413 0.74387 0.61898 0.82639 0.89395 0.86591 0.11618 0.14846 0.12524 1.17441 0.81414 0.74357 0.61670 0.90991 0.83374 0.84238 0.15842 0.11834 0.10870 1.17416 0.81424 0.71917 0.74023 0.95475 0.86920 0.91690 0.24614 0.17695 0.23872 1.17428 0.81431 0.72672 0.68981 0.87939 0.91175 0.90658 0.16138 0.20912 0.21028 1.17427 0.81432 0.72645 0.69291 0.92465 0.90924 0.86548 0.23931 0.20518 0.13636 0.51223 0.25236 0.51443 0.29490 0.51344 0.27564 0.51505 0.27507 0.50937 0.31221 0.51426 0.26394 0.51349 0.27432 0.50957 0.30832 0.51760 0.24137 0.50914 0.30688 0.51246 0.25282 0.51382 0.27805 0.50942 0.29938 0.52223 0.32035 0.51608 0.27413 0.51213 0.29620 0.51215 0.29503 0.51618 0.27412 0.51203 0.29509 0.51582 0.27039 0.51588 0.27050 0.51207 0.29729 0.50845 0.26597 0.51395 0.26101 0.50371 0.21930 0.51103 0.26925 0.51095 0.27430 0.51069 0.26182 0.51033 0.25814 0.51098 0.27483 0.51147 0.27119 0.48490 0.17741 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 O O O N N C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.248393 -0.246340 -0.403104 -0.083275 -0.094013 0.215297 0.423974 -0.516351 -0.578048 0.132227 0.473565 -0.171695 -0.314220 -0.334687 -0.700036 -0.328009 -0.338554 -0.225509 -0.331950 -0.323930 -0.327530 -0.320303 -0.850459 -0.683623 -0.688163 0.235413 0.190678 0.210916 0.209889 0.178422 0.221804 0.212195 0.182113 0.241027 0.183977 0.234719 0.208127 0.191204 0.157417 0.209795 0.191673 0.192817 0.209704 0.192871 0.213783 0.213624 0.190637 0.225582 0.225039 0.276989 0.219723 0.214755 0.227495 0.231533 0.214182 0.217339 0.337687 0.00000 3.50047055e-01 -1.07479920e+00 -1.16059445e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.8897 -2.7319 -0.2950 2.8882 -183.9532 -140.1984 -147.4732 7.2871 -12.9095 -2.8924 -26.7449 17.0098 9.7351 7.2871 -12.9095 -2.8924 -58.6883 -52.1875 5.1511 24.1014 -80.4380 16.5268 1.1612 8.5271 8.7871 -28.8563 -12373.3486 -3975.6864 -1088.5447 289.5020 -503.6745 268.7588 71.8800 92.1484 93.6252 -2565.4690 -1858.1310 -858.5514 43.0989 -74.2698 18.7870 0 -1114.9741101 6.857E-9 1.934E-5 -19.8841919,12.6463915,7.2378004,5.4177692,-9.5978961,-2.1504556 C01 [X(C20H32N2O3)] 0.3500471 -1.0747992 -0.1160594 @ -0.000002244 0.000007593 0.000002283 0.000002493 -0.000016723 0.000010750 -0.000007588 0.000016611 0.000063182 -0.000029880 -0.000063901 -0.000037575 -0.000013810 0.000017572 -0.000008489 -0.000018137 0.000038497 -0.000034479 0.000016471 -0.000003208 0.000022069 0.000087762 0.000024130 0.000045969 -0.000030940 -0.000041668 -0.000024225 -0.000028589 -0.000032298 0.000030385 -0.000020393 -0.000038987 0.000035580 0.000043296 -0.000003856 -0.000066060 -0.000006333 0.000027279 -0.000020484 -0.000009333 0.000039910 0.000004548 0.000013589 0.000015475 -0.000002986 0.000008887 0.000001949 0.000008195 0.000026300 -0.000025317 0.000004304 -0.000003343 0.000044365 -0.000023205 0.000024649 0.000008519 -0.000020089 0.000004558 0.000000179 -0.000000873 0.000004677 -0.000019463 0.000020392 -0.000001546 0.000008560 -0.000006146 0.000009724 0.000034421 -0.000029411 0.000022918 -0.000022266 0.000014800 0.000004187 -0.000030444 -0.000025744 -0.000009603 0.000007821 -0.000000676 -0.000010176 0.000000710 -0.000014744 -0.000001552 0.000016221 0.000003219 0.000016874 -0.000005176 -0.000004538 0.000005149 0.000004492 -0.000009097 0.000002761 0.000007425 -0.000004845 -0.000003846 0.000001450 -0.000005249 -0.000001415 -0.000006814 -0.000010158 -0.000005330 0.000000891 -0.000002620 -0.000001568 -0.000001143 0.000009468 -0.000001667 -0.000010613 0.000011075 0.000009746 0.000003880 0.000004267 0.000004729 0.000010374 0.000014788 -0.000002457 -0.000002784 0.000017421 0.000003905 0.000003343 -0.000008017 0.000002799 0.000005997 -0.000005175 -0.000001394 0.000007636 -0.000008563 -0.000002409 0.000006124 -0.000005855 -0.000003415 -0.000004037 0.000002648 -0.000004768 -0.000005085 0.000010121 0.000006265 -0.000002631 0.000004437 0.000002666 -0.000007343 0.000007945 -0.000010541 -0.000009068 0.000012856 0.000001081 -0.000003022 0.000012682 -0.000010640 -0.000011407 0.000018384 -0.000019016 -0.000001446 0.000011144 -0.000011526 0.000011119 -0.000004219 -0.000011142 -0.000001844 -0.000008215 0.000004262 0.000002163 0.000002342 -0.000003612 0.000013493 0.000004371 -0.000015940 0.000006209 0.000010496 -0.000025597 -0.000023869 -0.000028386 316.2255999999998 AuxInfo=1/0/N:24,25,23,16,17,13,14,21,22,19,20,15,9,8,18,10,7,11,6,12,5,4,3,2,1/E:(1,2)(4,5)(6,7)(8,9)(10,11)/CRV:12.3,16.3,17.3,18.3,19.3,20.3/rA:57OOONNC3C3CCC3C3C3CCC3CCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s4s6;s5s7;s6s7;;s3s6s11;s4;s4;s7s11;s5;s5;s11;s1s13;s1s14;s2s16;s2s17;s10;s18;s18;s8;s8;s9;s9;s13;s13;s14;s14;s15;s16;s16;s17;s17;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s25;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2030 CBGUSER 000244356 EM64L-G09RevD.01 24-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 165 C1[X(C20H32N2O3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 316.2255999999998 0 1 AuxInfo=1/0/N:24,25,23,16,17,13,14,21,22,19,20,15,9,8,18,10,7,11,6,12,5,4,3,2,1/E:(1,2)(4,5)(6,7)(8,9)(10,11)/CRV:12.3,16.3,17.3,18.3,19.3,20.3/rA:57OOONNC3C3CCC3C3C3CCC3CCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s4s6;s5s7;s6s7;;s3s6s11;s4;s4;s7s11;s5;s5;s11;s1s13;s1s14;s2s16;s2s17;s10;s18;s18;s8;s8;s9;s9;s13;s13;s14;s14;s15;s16;s16;s17;s17;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s25;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-14128.inp" -scrdir="/scratch/" chk=000244356-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 000244356 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 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 (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| 0.000356 0.000080 0.070206 0.022920 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.850906e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2306.6714452215 314 728 314 95 95 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 57 57 57 1.00e+00 60 F C20H32N2O3 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 0 316.2255999999998 AuxInfo=1/0/N:24,25,23,16,17,13,14,21,22,19,20,15,9,8,18,10,7,11,6,12,5,4,3,2,1/E:(1,2)(4,5)(6,7)(8,9)(10,11)/CRV:12.3,16.3,17.3,18.3,19.3,20.3/rA:57OOONNC3C3CCC3C3C3CCC3CCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s4s6;s5s7;s6s7;;s3s6s11;s4;s4;s7s11;s5;s5;s11;s1s13;s1s14;s2s16;s2s17;s10;s18;s18;s8;s8;s9;s9;s13;s13;s14;s14;s15;s16;s16;s17;s17;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s25;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2829080 0.1150091 0.0912862 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= 115102 LenC2= 19326 LenP2D= 58425. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 314 RedAO= T EigKep= 2.63D-04 NBF= 314 NBsUse= 314 1.00D-06 EigRej= -1.00D+00 NBFU= 314 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= 300 300 300 300 300 MxSgAt= 57 MxSgA2= 57. 1 Closed 1 0 1 -1114.56361258919 -1114.69194041806 -0.128327828873 -1114.95403840980 -0.262097991737 -1114.96212926701 -0.008090857217 -1114.97331458651 -0.011185319495 -1114.97415546062 -0.000840874116 -1114.97422279009 -0.000067329462 -1114.97423264345 -0.000009853368 -1114.97408475836 0.000147885092 -1114.97409312704 -0.000008368680 -1114.97409254168 0.000000585361 -1114.97409334430 -0.000000802621 -1114.97409335566 -0.000000011357 -1114.97409335626 -0.000000000603 -1114.97409335642 -0.000000000161 -1114.97409335645 -0.000000000025 -1114.97409336 16 1.109388511923e+03 -7.211167267646e+03 2.680133217145e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 318748 IEndB= 318748 NGot= 939524096 MDV= 939320899 LenX= 939320899 LenY= 939221862 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= 57. Will process 58 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=1111111 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= 939523208 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= 720000000 NMat= 174 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= 174 NMatS0= 174 NMatT0= 0 NMatD0= 174 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 174 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 171 vectors produced by pass 0 Test12= 2.08D-14 1.00D-09 XBig12= 3.50D+02 9.64D+00. AX will form 171 AO Fock derivatives at one time. 171 vectors produced by pass 1 Test12= 2.08D-14 1.00D-09 XBig12= 9.23D+01 2.15D+00. 171 vectors produced by pass 2 Test12= 2.08D-14 1.00D-09 XBig12= 1.79D-01 2.93D-02. 171 vectors produced by pass 3 Test12= 2.08D-14 1.00D-09 XBig12= 5.66D-05 5.54D-04. 88 vectors produced by pass 4 Test12= 2.08D-14 1.00D-09 XBig12= 3.96D-09 4.97D-06. 5 vectors produced by pass 5 Test12= 2.08D-14 1.00D-09 XBig12= 2.46D-13 2.39D-08. 3 vectors produced by pass 6 Test12= 2.08D-14 1.00D-09 XBig12= 1.12D-15 2.05D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 780 with 174 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 242.51 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 276.667 -4.793 256.956 19.808 -4.383 193.911 420.625 -12.393 442.194 66.171 -11.388 340.812 (Enter /mnt/data/applications/G09/g09/l716.exe) PT10928.700S 2018-01-24T17:07:24.000+01:00 -18.78675 -18.75591 -18.74889 -13.99487 -13.98255 -9.96089 -9.93813 -9.93617 -9.92981 -9.92939 -9.92649 -9.92429 -9.92235 -9.91702 -9.91364 -9.91296 -9.91210 -9.90998 -9.90994 -9.90603 -9.90255 -9.90062 -9.89348 -9.89255 -9.88050 -0.96557 -0.92927 -0.92173 -0.84045 -0.83012 -0.78042 -0.73999 -0.70194 -0.69586 -0.68885 -0.68523 -0.65522 -0.63325 -0.62326 -0.61485 -0.58453 -0.58038 -0.57629 -0.57395 -0.55830 -0.51929 -0.50753 -0.50030 -0.49104 -0.47540 -0.44854 -0.44279 -0.43756 -0.42483 -0.41821 -0.41549 -0.41075 -0.40744 -0.40684 -0.39917 -0.39550 -0.38956 -0.38145 -0.37918 -0.37305 -0.36833 -0.35832 -0.35408 -0.35023 -0.34972 -0.34704 -0.34087 -0.33829 -0.33723 -0.33021 -0.32513 -0.32134 -0.31703 -0.31358 -0.30842 -0.30783 -0.30536 -0.30236 -0.29514 -0.28658 -0.27926 -0.27325 -0.25438 -0.24752 -0.21015 -0.20079 -0.19361 -0.18805 -0.17119 -0.15645 -0.03512 -0.02639 0.02324 0.05462 0.06297 0.07431 0.07642 0.08187 0.09316 0.09859 0.10096 0.10320 0.10546 0.10624 0.10988 0.11438 0.11990 0.12223 0.12660 0.13128 0.13188 0.13343 0.13710 0.13862 0.14104 0.14300 0.14350 0.15275 0.15856 0.16114 0.16429 0.16852 0.17081 0.17494 0.17763 0.17932 0.18209 0.18578 0.18651 0.18891 0.19221 0.19303 0.19555 0.19924 0.20429 0.20587 0.20908 0.21280 0.21407 0.21525 0.22056 0.22130 0.22951 0.23488 0.24068 0.24396 0.25637 0.26621 0.27455 0.27644 0.28323 0.29041 0.29530 0.29721 0.30372 0.31169 0.31307 0.31979 0.32179 0.32303 0.32820 0.33276 0.33552 0.34123 0.34347 0.34745 0.35124 0.35560 0.36316 0.36654 0.37188 0.37461 0.37663 0.38085 0.38738 0.39146 0.39932 0.40486 0.40863 0.41740 0.42200 0.42299 0.43006 0.43416 0.44249 0.44647 0.45839 0.46101 0.46655 0.46885 0.47388 0.48778 0.49382 0.50887 0.52678 0.52895 0.54310 0.54531 0.55572 0.56385 0.58009 0.59485 0.60337 0.60493 0.62479 0.64966 0.65293 0.66763 0.67298 0.72544 0.73403 0.74186 0.76184 0.77091 0.78036 0.79331 0.80255 0.83313 0.85182 0.85953 0.86948 0.87632 0.89510 0.89980 0.90297 0.90683 0.91660 0.92103 0.92507 0.93542 0.94282 0.94760 0.95429 0.96228 0.97316 0.97636 0.99739 1.00391 1.00907 1.01833 1.03027 1.03966 1.04469 1.06188 1.07451 1.08016 1.09100 1.09704 1.10332 1.10545 1.12022 1.12085 1.12164 1.12380 1.13423 1.15040 1.15153 1.15932 1.17499 1.18459 1.19215 1.19461 1.19916 1.21006 1.21617 1.22550 1.23629 1.24511 1.26039 1.26372 1.27919 1.30399 1.32173 1.37715 1.42365 1.42709 1.49260 1.50137 1.51374 1.57148 1.63885 1.71204 1.71558 1.75786 22.34926 22.48347 22.49428 22.55068 22.55642 22.56298 22.58868 22.60100 22.60581 22.61605 22.63431 22.65014 22.65799 22.66568 22.66937 22.67880 22.68900 22.73187 22.75302 22.85664 31.53639 31.55590 41.52612 41.53282 41.53562 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 O O O N N C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.248451 -0.246310 -0.403114 -0.083186 -0.094257 0.215283 0.424321 -0.516494 -0.577964 0.132051 0.473273 -0.171805 -0.314272 -0.334551 -0.699747 -0.327734 -0.338714 -0.225499 -0.331755 -0.323943 -0.327712 -0.320217 -0.850504 -0.683553 -0.688178 0.235456 0.190705 0.210906 0.209823 0.178383 0.221807 0.212171 0.182069 0.241015 0.183953 0.234703 0.208175 0.191272 0.157432 0.209770 0.191605 0.192799 0.209710 0.192924 0.213807 0.213601 0.190649 0.225570 0.225048 0.276994 0.219710 0.214744 0.227482 0.231544 0.214184 0.217335 0.337686 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 O O O N N C C C C C C C C C C C C C C C C C C C C -0.248451 -0.246310 -0.065428 -0.083186 -0.094257 0.215283 0.424321 -0.090333 -0.157235 0.132051 0.473273 -0.171805 0.085918 0.059688 -0.458732 0.090922 0.060733 -0.068068 0.069620 0.078566 0.079020 0.084033 -0.122893 -0.021617 -0.025116 0.00000 3.68356391e-01 1.05583230e+00 2.01664446e-01 2.76667488e+02 -4.79307435e+00 2.56956090e+02 1.98077688e+01 -4.38306896e+00 1.93911303e+02 -14.9619 -0.6120 -0.0006 -0.0002 0.0004 3.9346 20.4863 21.3331 27.4972 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 17.6879 21.2822 27.3445 31.5086 38.4969 43.0725 60.1857 85.6732 105.1205 128.2906 133.2674 143.9494 158.9579 172.8597 213.1793 226.2738 236.0500 248.0690 254.1199 261.4066 267.6929 281.6954 290.4614 299.4032 317.3446 336.8859 343.3974 371.9854 392.2537 397.2721 406.0085 410.4340 427.1554 445.4688 455.4775 469.4792 471.6653 499.9597 530.8701 546.6193 589.0575 591.0179 611.6223 646.6797 689.7890 695.3148 747.9020 769.2763 794.8183 803.4283 809.7707 812.3802 843.5550 844.2434 869.3928 891.5528 903.2370 908.5473 913.2231 938.7802 952.8027 970.0276 981.9125 994.1986 995.4402 1027.0552 1028.8197 1035.1129 1045.3901 1052.4248 1053.7334 1071.1670 1081.4226 1085.6589 1089.6187 1099.8000 1102.6317 1113.7155 1116.1658 1119.7103 1143.0623 1145.6013 1161.0130 1187.7944 1190.7704 1193.8219 1212.9025 1223.1536 1228.0930 1244.7734 1262.6923 1263.0557 1274.5192 1276.1760 1278.1107 1288.3452 1290.5921 1308.5530 1325.1269 1326.1333 1331.4177 1339.0891 1339.6042 1355.8185 1360.5278 1369.0342 1370.9234 1378.1201 1381.0780 1386.4338 1393.1747 1397.0886 1399.1983 1428.5270 1441.6650 1443.7341 1446.3302 1448.3282 1449.7147 1451.5953 1455.1118 1458.6188 1462.1963 1464.7115 1466.2656 1467.6470 1473.2947 1475.2251 1478.1808 1487.9738 1499.6929 1581.4268 1621.7701 2840.1629 2847.7386 2850.4904 2851.5258 2866.8722 2886.4601 2910.2969 2951.4596 2953.6550 2957.0792 2957.2154 2965.8520 2976.4980 2980.2050 2998.2349 3015.9160 3025.7428 3040.4560 3041.4329 3045.9887 3048.1476 3070.6616 3076.0845 3076.2700 3079.4889 3079.5938 3079.8436 3082.8537 3085.6214 3103.8874 3107.5013 3554.0968 3.4305 2.8641 4.2041 3.8406 3.0784 3.9351 5.4440 3.6352 1.8532 3.0037 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