Gaussian 09 GINC-KIMIK2070 CBGUSER 000146729 EM64L-G09RevD.01 20-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 284.22349999999983 0 1 AuxInfo=1/0/N:23,17,12,13,22,21,20,15,11,6,7,18,16,10,14,19,4,3,9,8,5,2,1/E:(3,4)/CRV:9.3,12.3,13.3,14.3,15.3,16.3,19.3,20.3/rA:53OOCCCCCC3C3C3C3CCC3CC3CC3C3CCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s1s3;s3;s4;s4;s1s8;s7;s6s10;s5;s5;s8;s14;s9;s10;s14;s2s16s18;s15;s20;s21;s22;s3;s4;s6;s6;s7;s7;s11;s12;s12;s12;s13;s13;s13;s15;s15;s16;s17;s17;s17;s18;s20;s20;s21;s21;s22;s22;s2;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-18845.inp" -scrdir="/scratch/" chk=000146729.chk nprocshared=4 mem=3GB #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 000146729 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 16 16 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 15.9949146 15.9949146 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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 (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 1 1 2 2 3 3 3 3 4 4 4 5 5 6 6 6 7 7 7 8 8 9 10 10 11 12 12 12 13 13 13 14 14 15 15 15 16 16 17 17 17 18 18 20 20 20 21 21 21 22 22 22 23 23 23 5 9 19 50 4 5 6 24 7 8 25 12 13 11 26 27 10 28 29 9 14 16 11 17 30 31 32 33 34 35 36 15 18 20 37 38 19 39 40 41 42 19 43 21 44 45 22 46 47 23 48 49 51 52 53 1.4435 1.3691 1.3605 0.9726 1.5425 1.5499 1.5401 1.1026 1.5471 1.5136 1.0995 1.5388 1.5385 1.5009 1.0962 1.0949 1.5097 1.0821 1.0944 1.4017 1.4048 1.3997 1.3434 1.5007 1.0868 1.0981 1.0943 1.0933 1.0941 1.096 1.0957 1.4946 1.3964 1.5384 1.1013 1.0953 1.3922 1.0878 1.0949 1.0951 1.0948 1.3906 1.0879 1.5318 1.1004 1.0866 1.5292 1.0966 1.0965 1.5203 1.0961 1.0963 1.0948 1.0944 1.0947 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 19 4 4 4 5 5 6 3 3 3 7 7 8 1 1 1 3 3 12 3 3 3 11 11 26 4 4 4 10 10 28 4 4 9 1 1 8 7 7 11 6 6 10 5 5 5 31 31 32 5 5 5 34 34 35 8 8 15 14 14 14 20 20 37 9 9 19 10 10 10 40 40 41 14 14 19 2 2 16 15 15 15 21 21 44 20 20 20 22 22 46 21 21 21 23 23 48 22 22 22 51 51 52 1 2 3 3 3 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 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 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 9 50 5 6 24 6 24 24 7 8 25 8 25 25 3 12 13 12 13 13 11 26 27 26 27 27 10 28 29 28 29 29 9 14 14 8 16 16 11 17 17 10 30 30 31 32 33 32 33 33 34 35 36 35 36 36 15 18 18 20 37 38 37 38 38 19 39 39 40 41 42 41 42 42 19 43 43 16 18 18 21 44 45 44 45 45 22 46 47 46 47 47 23 48 49 48 49 49 51 52 53 52 53 53 117.2586 108.9705 110.9944 109.8525 107.2733 114.8433 106.1516 107.3247 109.3246 110.2376 108.9992 113.9012 107.0863 107.1287 110.1111 104.8006 108.4649 110.6058 114.9428 107.3869 112.8339 109.1327 111.4765 108.1632 107.8971 107.1281 113.8117 111.2497 110.0793 101.8325 106.872 112.7485 120.6074 121.1414 118.2086 124.2155 115.1484 120.6327 121.945 116.282 121.773 123.6154 116.4794 119.9003 109.8537 112.02 114.7779 107.0173 104.6206 108.0322 112.2026 110.9551 110.0607 108.5043 108.5413 106.3733 124.4666 121.0385 114.3266 114.2887 108.6663 111.0209 107.0665 113.4551 101.3428 120.3036 119.9769 119.7154 110.1998 112.1911 110.4107 107.707 108.4781 107.7273 120.0289 120.5926 119.3756 120.1073 120.1599 119.729 112.8574 106.8868 115.692 107.0168 110.5085 102.958 111.2167 109.6942 109.454 109.8209 109.3654 107.201 111.4858 109.8657 109.8749 109.2706 108.989 107.2538 110.9914 110.2659 110.9908 108.0803 108.3114 108.0957 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 D154 D155 9 9 9 5 5 50 50 5 5 5 6 6 6 24 24 24 4 4 4 6 6 6 24 24 24 4 4 4 5 5 5 24 24 24 3 3 3 8 8 8 25 25 25 3 3 7 7 25 25 1 1 1 3 3 3 13 13 13 1 1 1 3 3 3 12 12 12 3 3 26 26 27 27 4 4 28 28 29 29 4 4 14 14 4 4 9 9 1 1 8 8 7 7 17 17 7 7 7 11 11 11 8 8 8 18 18 18 8 8 15 15 14 14 14 37 37 37 38 38 38 9 9 39 39 14 14 43 43 15 15 15 44 44 44 45 45 45 20 20 20 46 46 46 47 47 47 21 21 21 48 48 48 49 49 49 1 1 1 1 1 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 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 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 10 10 14 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 18 18 18 18 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 5 5 5 9 9 19 19 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 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 11 11 11 11 11 11 10 10 10 10 10 10 9 9 9 9 14 14 14 14 16 16 16 16 11 11 11 11 17 17 17 17 17 17 15 15 15 15 15 15 18 18 18 18 20 20 20 20 20 20 20 20 20 19 19 19 19 19 19 19 19 21 21 21 21 21 21 21 21 21 22 22 22 22 22 22 22 22 22 23 23 23 23 23 23 23 23 23 3 12 13 8 16 16 18 7 8 25 7 8 25 7 8 25 1 12 13 1 12 13 1 12 13 11 26 27 11 26 27 11 26 27 10 28 29 10 28 29 10 28 29 9 14 9 14 9 14 31 32 33 31 32 33 31 32 33 34 35 36 34 35 36 34 35 36 10 30 10 30 10 30 11 17 11 17 11 17 1 16 1 16 15 18 15 18 19 39 19 39 6 30 6 30 40 41 42 40 41 42 20 37 38 20 37 38 19 43 19 43 21 44 45 21 44 45 21 44 45 2 18 2 18 2 16 2 16 22 46 47 22 46 47 22 46 47 23 48 49 23 48 49 23 48 49 51 52 53 51 52 53 51 52 53 -43.7915 75.1816 -170.3569 14.8195 -165.8482 179.8272 0.5441 -170.5866 -44.6502 72.6674 61.3158 -172.7478 -55.4302 -55.0326 70.9038 -171.7786 59.528 -55.8325 -177.6326 -175.1261 69.5135 -52.2866 -56.7196 -172.0801 66.1198 -46.4623 -166.7325 75.1371 -172.4012 67.3286 -50.8018 69.8538 -50.4164 -168.5468 -44.588 -158.924 75.3512 -168.3924 77.2716 -48.4532 73.3628 -40.9732 -166.698 16.312 -166.1048 139.6213 -42.7955 -102.1582 75.425 59.6275 178.4221 -57.9052 178.2668 -62.9387 60.7341 -55.5874 63.2072 -173.12 -171.8901 -50.3311 67.1337 64.3927 -174.0483 -56.5835 -59.1361 62.4229 179.8877 14.9094 -164.2822 135.734 -43.4576 -108.6929 72.1155 13.2864 -166.6776 133.1018 -46.8622 -108.4482 71.5878 -0.122 -179.4196 -177.7747 2.9277 -4.9642 -179.9768 172.6754 -2.3372 178.9045 -0.3532 -1.7371 179.0051 2.3039 -178.5309 -177.7341 1.4312 -58.1698 -178.1757 61.6481 121.8661 1.8602 -118.316 94.6943 -145.8129 -35.1897 -89.9946 29.4982 140.1213 0.5314 179.9043 -174.9571 4.4158 -177.1989 65.4223 -48.5376 62.4129 -54.9658 -168.9258 -48.5321 -165.9108 80.1292 -179.4198 -0.1336 -0.1601 179.1261 -179.984 0.7301 0.6354 -178.6504 178.9478 -59.3644 57.9932 -63.75 57.9377 175.2954 47.6484 169.3362 -73.3062 -178.4201 60.2918 -57.4807 59.966 -61.3221 -179.0946 -57.4135 -178.7016 63.5258 60.3373 -179.9257 -60.17 -178.0289 -58.2919 61.4638 -61.1182 58.6188 178.3745 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 318 318 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 53 53 53 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= 19701 NPrTT= 98476 LenC2= 17370 LenP2D= 54092. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 290 RedAO= T EigKep= 2.78D-04 NBF= 290 NBsUse= 290 1.00D-06 EigRej= -1.00D+00 NBFU= 290 Using GEDIIS/GDIIS optimizer. local minimum Step number 9 out of a maximum of 318 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00218 0.00254 0.00262 0.00306 0.00328 0.00391 0.00495 0.00538 0.00757 0.00832 0.01099 0.01181 0.01231 0.01533 0.01665 0.01766 0.01904 0.02116 0.02142 0.02162 0.02190 0.02212 0.02215 0.02671 0.02796 0.03254 0.03470 0.03492 0.03545 0.03690 0.03988 0.04171 0.04431 0.04755 0.04794 0.04813 0.04875 0.04951 0.05049 0.05300 0.05425 0.05444 0.05478 0.05546 0.05601 0.05611 0.05656 0.05721 0.05807 0.06873 0.07061 0.07243 0.08315 0.08436 0.08447 0.08539 0.09246 0.09404 0.09663 0.09957 0.10479 0.12215 0.12273 0.12290 0.13266 0.13489 0.15757 0.15803 0.15946 0.15996 0.15997 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16002 0.16020 0.16044 0.16077 0.16289 0.16422 0.16763 0.18373 0.19130 0.21166 0.21750 0.21897 0.21999 0.22185 0.23056 0.23309 0.23672 0.24828 0.24869 0.25000 0.25617 0.26950 0.27399 0.27820 0.28409 0.28766 0.28812 0.29336 0.29453 0.29634 0.30510 0.30682 0.31771 0.32390 0.33288 0.33428 0.33575 0.33677 0.33774 0.33877 0.34008 0.34068 0.34085 0.34110 0.34119 0.34144 0.34179 0.34230 0.34246 0.34255 0.34261 0.34266 0.34275 0.34287 0.34300 0.34318 0.34456 0.34461 0.34711 0.35051 0.35071 0.35169 0.35377 0.35477 0.36080 0.37094 0.40552 0.44294 0.45826 0.46744 0.47868 0.48014 0.51699 0.52855 0.54286 0.55463 RFO step: Lambda=-1.42276786D-07. 1 2 0.00108046 0.00000080 0.00000046 0.00000013 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 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 D154 D155 2.85208 2.65965 2.66333 1.86925 2.94405 2.92291 2.91863 2.09990 2.94284 2.89950 2.10268 2.91636 2.90119 2.87141 2.09403 2.10039 2.88436 2.08652 2.09913 2.70288 2.70096 2.66448 2.57286 2.86579 2.07780 2.08592 2.08786 2.08481 2.08615 2.08575 2.08672 2.88914 2.67907 2.93741 2.09624 2.08799 2.65393 2.06401 2.09504 2.08632 2.09519 2.66925 2.07653 2.91848 2.09522 2.09400 2.92152 2.09876 2.09943 2.91755 2.09617 2.09609 2.09098 2.08919 2.09109 2.02805 1.92652 1.96631 1.91330 1.86476 2.00261 1.83306 1.87463 1.85052 1.96239 1.88239 1.98690 1.86861 1.90783 1.85017 1.89399 1.79689 1.99763 1.96554 1.94425 1.93992 1.91959 1.93041 1.90192 1.92016 1.84954 1.96143 1.93687 1.90414 1.89075 1.92330 1.84378 2.08657 2.15289 2.04365 2.14628 1.99703 2.13973 2.12159 2.02585 2.13570 2.15762 2.04178 2.08348 1.91527 1.93267 1.94784 1.88863 1.88663 1.89120 1.93894 1.91231 1.93322 1.89117 1.89940 1.88758 2.15095 2.09709 2.03451 1.99126 1.89269 1.93788 1.87937 1.90850 1.84760 2.07309 2.09788 2.11167 1.93702 1.95262 1.94204 1.88373 1.85788 1.88675 2.10706 2.07940 2.09660 2.04251 2.14077 2.09920 1.96920 1.90457 1.91310 1.91134 1.91403 1.84761 1.97475 1.91126 1.90903 1.90706 1.90565 1.85206 1.97244 1.90444 1.90484 1.91247 1.91214 1.85372 1.93722 1.94626 1.93818 1.88091 1.87749 1.88094 -0.92219 1.23132 -2.98968 0.34794 -2.77572 3.12901 0.02765 -2.84106 -0.65937 1.44530 1.18931 -2.91218 -0.80752 -0.83687 1.34482 -2.83370 1.07831 -1.00853 3.03044 -2.99916 1.19719 -1.04702 -0.94496 -3.03180 1.00718 -0.84557 -2.95342 1.29275 -3.07835 1.09699 -0.94003 1.17435 -0.93350 -2.97051 -0.89318 -3.01334 1.24534 -3.05968 1.10335 -0.92115 1.11307 -1.00708 -3.03158 0.04551 -3.10958 2.15038 -1.00472 -2.04444 1.08366 1.04262 3.12645 -1.04831 3.10475 -1.09461 1.01382 -0.92355 1.16027 -3.01449 -3.01736 -0.92835 1.15264 1.28094 -2.91325 -0.83225 -0.99079 1.09821 -3.10398 0.21541 -2.89939 2.33364 -0.78117 -1.92882 1.23956 0.29886 -2.83294 2.44515 -0.68665 -1.82882 1.32257 0.12582 -3.03515 -3.00311 0.11911 -0.12279 3.05863 3.00561 -0.09615 3.07214 -0.03414 -0.05160 3.12530 0.06434 -3.10464 -3.08767 0.02653 -1.00820 -3.11337 1.05727 2.14328 0.03810 -2.07444 1.94470 -2.24433 -0.22141 -1.23540 0.85876 2.88168 0.00964 3.13447 -3.09471 0.03012 -3.08898 1.06540 -0.95058 1.09257 -1.03623 -3.05221 -0.90719 -3.03599 1.23121 3.13994 -0.04088 -0.03725 3.06512 -3.12146 0.06163 0.03706 -3.06303 -3.10666 -0.97475 1.04805 -0.98168 1.15023 -3.11015 1.03865 -3.11263 -1.08983 -3.12602 1.02483 -0.99382 1.02290 -1.10943 -3.12808 -0.99566 -3.12800 1.13654 1.04567 -3.14012 -1.04202 -3.10968 -1.01228 1.08581 -1.08243 1.01497 3.11306 -0.00007 -0.00004 -0.00004 -0.00002 -0.00003 0.00004 -0.00003 0.00000 -0.00001 -0.00002 -0.00002 -0.00002 0.00005 -0.00006 0.00000 -0.00001 -0.00004 -0.00003 0.00001 -0.00003 -0.00004 -0.00002 -0.00002 -0.00004 -0.00001 -0.00002 -0.00002 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 -0.00003 0.00000 -0.00003 -0.00004 -0.00001 -0.00001 -0.00001 -0.00002 -0.00001 -0.00006 -0.00002 0.00000 -0.00003 -0.00002 -0.00002 -0.00002 -0.00001 -0.00004 -0.00002 0.00000 -0.00001 -0.00002 -0.00001 -0.00001 -0.00003 0.00000 -0.00001 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-0.00002 -0.00017 0.00018 0.00010 -0.00008 0.00001 0.00001 -0.00021 0.00014 -0.00008 0.00001 0.00014 0.00028 -0.00024 0.00027 -0.00001 -0.00021 -0.00012 -0.00018 0.00036 -0.00030 0.00006 0.00013 -0.00006 0.00004 -0.00009 0.00005 0.00004 0.00005 -0.00009 -0.00020 0.00013 0.00007 0.00020 -0.00024 0.00005 -0.00012 -0.00008 0.00003 0.00010 0.00007 0.00000 0.00003 0.00024 -0.00017 -0.00010 0.00000 0.00000 -0.00012 0.00005 0.00006 0.00014 -0.00011 -0.00009 0.00011 0.00009 -0.00016 0.00001 -0.00002 0.00000 0.00011 0.00003 -0.00019 0.00002 -0.00002 0.00005 -0.00007 0.00007 0.00000 -0.00001 -0.00004 0.00006 0.00006 0.00011 0.00015 -0.00011 -0.00015 -0.00007 -0.00004 -0.00001 0.00002 -0.00006 0.00010 -0.00002 -0.00001 0.00001 -0.00005 0.00000 0.00005 0.00000 0.00001 -0.00004 -0.00003 0.00006 0.00001 0.00001 0.00019 -0.00002 0.00012 -0.00066 -0.00038 -0.00019 -0.00024 -0.00047 -0.00047 -0.00045 -0.00038 -0.00038 -0.00036 -0.00061 -0.00061 -0.00059 0.00041 0.00071 0.00059 0.00049 0.00079 0.00066 0.00041 0.00071 0.00058 0.00155 0.00154 0.00167 0.00168 0.00167 0.00180 0.00184 0.00183 0.00197 -0.00105 -0.00126 -0.00122 -0.00088 -0.00110 -0.00105 -0.00089 -0.00110 -0.00106 0.00013 0.00042 0.00005 0.00035 0.00001 0.00031 -0.00048 -0.00048 -0.00051 -0.00066 -0.00066 -0.00069 -0.00060 -0.00060 -0.00063 0.00005 0.00009 0.00013 -0.00005 -0.00001 0.00004 -0.00006 -0.00002 0.00003 -0.00143 -0.00180 -0.00155 -0.00193 -0.00182 -0.00220 0.00126 0.00167 0.00164 0.00205 0.00168 0.00209 0.00051 0.00021 0.00024 -0.00007 -0.00045 -0.00006 -0.00016 0.00023 -0.00040 -0.00007 -0.00012 0.00021 0.00001 0.00039 -0.00043 -0.00005 0.00019 0.00007 0.00012 0.00061 0.00048 0.00054 0.00097 0.00113 0.00082 0.00059 0.00075 0.00043 -0.00023 -0.00004 0.00015 0.00033 -0.00050 -0.00047 -0.00054 -0.00053 -0.00050 -0.00057 -0.00044 -0.00042 -0.00048 0.00009 0.00013 -0.00025 -0.00020 0.00009 0.00004 -0.00010 -0.00015 -0.00071 -0.00081 -0.00082 -0.00060 -0.00071 -0.00072 -0.00083 -0.00093 -0.00094 0.00057 0.00057 0.00060 0.00065 0.00065 0.00067 0.00064 0.00064 0.00067 0.00088 0.00092 0.00088 0.00088 0.00093 0.00089 0.00092 0.00096 0.00092 2.85187 2.65949 2.66324 1.86923 2.94400 2.92307 2.91856 2.09990 2.94281 2.89950 2.10262 2.91635 2.90131 2.87123 2.09404 2.10036 2.88431 2.08638 2.09916 2.70285 2.70086 2.66446 2.57283 2.86568 2.07779 2.08586 2.08779 2.08478 2.08612 2.08571 2.08671 2.88921 2.67902 2.93729 2.09619 2.08786 2.65394 2.06399 2.09500 2.08628 2.09517 2.66914 2.07649 2.91852 2.09512 2.09400 2.92150 2.09871 2.09940 2.91746 2.09613 2.09608 2.09095 2.08915 2.09106 2.02804 1.92640 1.96613 1.91352 1.86489 2.00251 1.83296 1.87467 1.85050 1.96223 1.88256 1.98700 1.86852 1.90784 1.85018 1.89378 1.79703 1.99754 1.96555 1.94439 1.94020 1.91935 1.93068 1.90191 1.91995 1.84942 1.96125 1.93723 1.90384 1.89081 1.92343 1.84372 2.08661 2.15280 2.04370 2.14632 1.99707 2.13964 2.12139 2.02598 2.13577 2.15782 2.04154 2.08352 1.91515 1.93259 1.94788 1.88872 1.88670 1.89120 1.93896 1.91255 1.93306 1.89106 1.89940 1.88758 2.15082 2.09715 2.03456 1.99140 1.89258 1.93779 1.87948 1.90859 1.84744 2.07310 2.09785 2.11167 1.93714 1.95265 1.94185 1.88375 1.85786 1.88680 2.10699 2.07948 2.09660 2.04250 2.14073 2.09925 1.96926 1.90468 1.91325 1.91123 1.91389 1.84755 1.97472 1.91126 1.90904 1.90700 1.90574 1.85205 1.97242 1.90445 1.90478 1.91247 1.91219 1.85372 1.93723 1.94621 1.93814 1.88096 1.87750 1.88095 -0.92199 1.23130 -2.98956 0.34728 -2.77610 3.12881 0.02740 -2.84153 -0.65983 1.44485 1.18893 -2.91256 -0.80787 -0.83748 1.34421 -2.83429 1.07872 -1.00782 3.03103 -2.99867 1.19798 -1.04636 -0.94455 -3.03109 1.00776 -0.84402 -2.95188 1.29443 -3.07667 1.09866 -0.93823 1.17619 -0.93167 -2.96855 -0.89423 -3.01460 1.24413 -3.06056 1.10226 -0.92220 1.11218 -1.00819 -3.03265 0.04564 -3.10916 2.15043 -1.00437 -2.04443 1.08396 1.04215 3.12596 -1.04882 3.10409 -1.09527 1.01313 -0.92415 1.15967 -3.01512 -3.01731 -0.92826 1.15277 1.28089 -2.91325 -0.83221 -0.99085 1.09819 -3.10395 0.21399 -2.90120 2.33208 -0.78310 -1.93064 1.23736 0.30012 -2.83127 2.44679 -0.68459 -1.82714 1.32466 0.12633 -3.03494 -3.00287 0.11904 -0.12324 3.05857 3.00545 -0.09592 3.07175 -0.03421 -0.05171 3.12551 0.06435 -3.10425 -3.08810 0.02648 -1.00801 -3.11331 1.05739 2.14388 0.03858 -2.07390 1.94567 -2.24320 -0.22059 -1.23481 0.85951 2.88211 0.00941 3.13443 -3.09456 0.03046 -3.08948 1.06493 -0.95112 1.09205 -1.03673 -3.05278 -0.90763 -3.03641 1.23072 3.14002 -0.04074 -0.03750 3.06492 -3.12137 0.06167 0.03696 -3.06318 -3.10737 -0.97556 1.04723 -0.98228 1.14953 -3.11087 1.03782 -3.11356 -1.09077 -3.12545 1.02540 -0.99323 1.02355 -1.10879 -3.12741 -0.99501 -3.12735 1.13721 1.04655 -3.13919 -1.04114 -3.10880 -1.01135 1.08670 -1.08152 1.01593 3.11398 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000074 0.000014 0.006625 0.001080 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.051365e-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 1 1 2 2 3 3 3 3 4 4 4 5 5 6 6 6 7 7 7 8 8 9 10 10 11 12 12 12 13 13 13 14 14 15 15 15 16 16 17 17 17 18 18 20 20 20 21 21 21 22 22 22 23 23 23 5 9 19 50 4 5 6 24 7 8 25 12 13 11 26 27 10 28 29 9 14 16 11 17 30 31 32 33 34 35 36 15 18 20 37 38 19 39 40 41 42 19 43 21 44 45 22 46 47 23 48 49 51 52 53 1.5093 1.4074 1.4094 0.9892 1.5579 1.5467 1.5445 1.1112 1.5573 1.5343 1.1127 1.5433 1.5352 1.5195 1.1081 1.1115 1.5263 1.1041 1.1108 1.4303 1.4293 1.41 1.3615 1.5165 1.0995 1.1038 1.1048 1.1032 1.1039 1.1037 1.1042 1.5289 1.4177 1.5544 1.1093 1.1049 1.4044 1.0922 1.1086 1.104 1.1087 1.4125 1.0989 1.5444 1.1087 1.1081 1.546 1.1106 1.111 1.5439 1.1092 1.1092 1.1065 1.1056 1.1066 -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 = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 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 5 19 4 4 4 5 5 6 3 3 3 7 7 8 1 1 1 3 3 12 3 3 3 11 11 26 4 4 4 10 10 28 4 4 9 1 1 8 7 7 11 6 6 10 5 5 5 31 31 32 5 5 5 34 34 35 8 8 15 14 14 14 20 20 37 9 9 19 10 10 10 40 40 41 14 14 19 2 2 16 15 15 15 21 21 44 20 20 20 22 22 46 21 21 21 23 23 48 22 22 22 51 51 52 1 2 3 3 3 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 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 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 9 50 5 6 24 6 24 24 7 8 25 8 25 25 3 12 13 12 13 13 11 26 27 26 27 27 10 28 29 28 29 29 9 14 14 8 16 16 11 17 17 10 30 30 31 32 33 32 33 33 34 35 36 35 36 36 15 18 18 20 37 38 37 38 38 19 39 39 40 41 42 41 42 42 19 43 43 16 18 18 21 44 45 44 45 45 22 46 47 46 47 47 23 48 49 48 49 49 51 52 53 52 53 53 116.1986 110.3812 112.6612 109.6237 106.8429 114.741 105.0268 107.4086 106.0269 112.4369 107.8528 113.8409 107.0634 109.3107 106.007 108.5177 102.9543 114.4555 112.6174 111.3975 111.1491 109.9846 110.6044 108.972 110.0171 105.9709 112.3817 110.9745 109.0993 108.3317 110.1972 105.6407 119.5516 123.3516 117.0925 122.9727 114.4213 122.5976 121.5579 116.0728 122.3668 123.6227 116.9854 119.3744 109.737 110.7339 111.6032 108.2103 108.0958 108.3578 111.0929 109.567 110.7656 108.356 108.8276 108.1505 123.2401 120.1546 116.5686 114.0907 108.4432 111.0323 107.6797 109.3492 105.8597 118.7794 120.1994 120.9897 110.9833 111.877 111.2707 107.9298 106.4489 108.1029 120.7256 119.1411 120.1264 117.0273 122.6572 120.2752 112.8271 109.1235 109.6128 109.5116 109.666 105.8604 113.145 109.5074 109.3791 109.2663 109.1854 106.1153 113.0123 109.1165 109.1392 109.5764 109.5574 106.2104 110.9948 111.5123 111.0494 107.7679 107.5721 107.7701 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 D154 9 9 9 5 5 50 50 5 5 5 6 6 6 24 24 24 4 4 4 6 6 6 24 24 24 4 4 4 5 5 5 24 24 24 3 3 3 8 8 8 25 25 25 3 3 7 7 25 25 1 1 1 3 3 3 13 13 13 1 1 1 3 3 3 12 12 12 3 3 26 26 27 27 4 4 28 28 29 29 4 4 14 14 4 4 9 9 1 1 8 8 7 7 17 17 7 7 7 11 11 11 8 8 8 18 18 18 8 8 15 15 14 14 14 37 37 37 38 38 38 9 9 39 39 14 14 43 43 15 15 15 44 44 44 45 45 45 20 20 20 46 46 46 47 47 47 21 21 21 48 48 48 49 49 1 1 1 1 1 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 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 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 10 10 14 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 18 18 18 18 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 5 5 5 9 9 19 19 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 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 11 11 11 11 11 11 10 10 10 10 10 10 9 9 9 9 14 14 14 14 16 16 16 16 11 11 11 11 17 17 17 17 17 17 15 15 15 15 15 15 18 18 18 18 20 20 20 20 20 20 20 20 20 19 19 19 19 19 19 19 19 21 21 21 21 21 21 21 21 21 22 22 22 22 22 22 22 22 22 23 23 23 23 23 23 23 23 3 12 13 8 16 16 18 7 8 25 7 8 25 7 8 25 1 12 13 1 12 13 1 12 13 11 26 27 11 26 27 11 26 27 10 28 29 10 28 29 10 28 29 9 14 9 14 9 14 31 32 33 31 32 33 31 32 33 34 35 36 34 35 36 34 35 36 10 30 10 30 10 30 11 17 11 17 11 17 1 16 1 16 15 18 15 18 19 39 19 39 6 30 6 30 40 41 42 40 41 42 20 37 38 20 37 38 19 43 19 43 21 44 45 21 44 45 21 44 45 2 18 2 18 2 16 2 16 22 46 47 22 46 47 22 46 47 23 48 49 23 48 49 23 48 49 51 52 53 51 52 53 51 52 -52.8373 70.5495 -171.2961 19.9355 -159.0373 179.279 1.5841 -162.7806 -37.779 82.8096 68.1425 -166.8558 -46.2672 -47.9492 77.0525 -162.3589 61.7824 -57.7846 173.6316 -171.839 68.594 -59.9898 -54.1422 -173.7092 57.707 -48.4475 -169.2184 74.0692 -176.3765 62.8526 -53.8598 67.2855 -53.4854 -170.1978 -51.1757 -172.6517 71.353 -175.3065 63.2175 -52.7778 63.7743 -57.7017 -173.697 2.6076 -178.1659 123.2074 -57.566 -117.1376 62.0889 59.7379 179.1322 -60.0637 177.8892 -62.7166 58.0875 -52.9157 66.4785 -172.7174 -172.8818 -53.1907 66.0414 73.3922 -166.9168 -47.6847 -56.7681 62.9229 -177.845 12.3423 -166.123 133.7076 -44.7577 -110.5132 71.0215 17.1231 -162.3155 140.0967 -39.342 -104.7835 75.7779 7.2089 -173.9014 -172.0654 6.8243 -7.0353 175.2467 172.2089 -5.5091 176.0208 -1.9563 -2.9563 179.0666 3.6864 -177.8829 -176.9106 1.5201 -57.7657 -178.3832 60.5773 122.8006 2.1832 -118.8564 111.423 -128.5904 -12.6858 -70.7831 49.2035 165.1081 0.5524 179.592 -177.3137 1.7259 -176.9857 61.043 -54.4645 62.5999 -59.3715 -174.8789 -51.9782 -173.9496 70.543 179.9051 -2.342 -2.1343 175.6186 -178.8462 3.5314 2.1236 -175.4987 -177.9986 -55.8491 60.049 -56.2461 65.9034 -178.1985 59.5101 -178.3405 -62.4424 -179.1079 58.7182 -56.942 58.608 -63.5659 -179.2261 -57.047 -179.2209 65.1189 59.9125 -179.9154 -59.7035 -178.1715 -57.9994 62.2125 -62.0188 58.1532 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 284.22349999999983 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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 H 1S 2S 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 1 2.6428 1.5162 -1.1879 3.2703 -141.0010 -133.6958 -142.4750 -14.3935 2.6802 2.7528 -1.9437 5.3614 -3.4177 -14.3935 2.6802 2.7528 -58.8959 -52.2057 6.8272 22.6338 18.3353 -1.2429 -13.7779 -4.0119 -8.0773 -0.9052 -7027.8854 -3935.8829 -492.5518 -40.9374 29.7922 -179.8883 44.1040 -16.0021 -2.2077 -1909.5569 -1239.3457 -834.2876 9.8005 8.8063 3.6757 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 284.22349999999983 AuxInfo=1/0/N:23,17,12,13,22,21,20,15,11,6,7,18,16,10,14,19,4,3,9,8,5,2,1/E:(3,4)/CRV:9.3,12.3,13.3,14.3,15.3,16.3,19.3,20.3/rA:53OOCCCCCC3C3C3C3CCC3CC3CC3C3CCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s1s3;s3;s4;s4;s1s8;s7;s6s10;s5;s5;s8;s14;s9;s10;s14;s2s16s18;s15;s20;s21;s22;s3;s4;s6;s6;s7;s7;s11;s12;s12;s12;s13;s13;s13;s15;s15;s16;s17;s17;s17;s18;s20;s20;s21;s21;s22;s22;s2;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2863606 0.1834287 0.1194722 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= 278 278 278 278 280 MxSgAt= 53 MxSgA2= 53. 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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= 19701 NPrTT= 98476 LenC2= 17176 LenP2D= 53041. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 290 RedAO= T EigKep= 3.42D-04 NBF= 290 NBsUse= 290 1.00D-06 EigRej= -1.00D+00 NBFU= 290 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= 277 277 278 278 279 MxSgAt= 53 MxSgA2= 53. 1 Closed 1 0 1 -966.799068738041 -966.985059793438 -0.185991055396 -967.331479625685 -0.346419832247 -967.332383614465 -0.000903988780 -967.341933824973 -0.009550210508 -967.342750795000 -0.000816970027 -967.342781591817 -0.000030796817 -967.342788135154 -0.000006543337 -967.343186439259 -0.000398304105 -967.343196024676 -0.000009585417 -967.343194513847 0.000001510829 -967.343196381422 -0.000001867575 -967.343196398179 -0.000000016757 -967.343196398715 -0.000000000536 -967.343196398874 -0.000000000159 -967.343196398953 -0.000000000080 -967.343196399 16 9.637432227071e+02 -6.326695169440e+03 2.357516748873e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 274436 IEndB= 274436 NGot= 402653184 MDV= 402479779 LenX= 402479779 LenY= 402395238 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. 1.03976089e+00 5.96528118e-01 -4.67372500e-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 8 8 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 -0.020489866 -0.003766694 0.023279185 -0.021374679 -0.025679553 0.008784531 0.000108460 0.003861423 0.002061801 0.002570094 0.001183637 0.004222610 -0.001307044 0.023129850 -0.032596289 -0.003999056 -0.002757910 0.004271067 -0.013543359 0.022141071 -0.000725879 0.011720989 0.011340499 -0.003088620 0.006132138 -0.017190159 0.004533697 -0.002735725 0.004066048 0.002825150 -0.005956641 0.003638743 0.000479850 -0.008260652 0.001238953 -0.011958924 0.006494741 -0.008024556 0.011942700 0.003439033 -0.010387991 -0.006384889 0.008602788 0.002689869 -0.006906937 -0.013915451 -0.007879996 0.004558357 -0.001526566 0.001657900 -0.000307917 0.002903956 0.000094837 0.000417518 0.000540984 0.020730841 0.000593437 0.010677744 -0.018261934 -0.003783792 -0.005806454 0.001423233 0.008851699 0.001220776 0.000215521 -0.005529583 0.005854232 0.001066350 0.003001248 0.001215427 -0.000423653 0.006287714 0.000169245 0.005909462 -0.007366490 -0.006078169 0.004685426 0.002341166 -0.006637673 0.000360405 -0.008478262 0.008085191 -0.012511985 -0.000516716 0.004356182 -0.008125121 0.003986137 0.001395486 0.008520580 -0.000294311 -0.005909772 -0.000505015 0.001779428 0.001124584 0.006305044 -0.002754770 0.007980324 -0.002810760 0.000918223 0.001678302 0.003700535 -0.003493883 -0.002937843 -0.003981874 -0.003507844 0.000870335 0.002601267 0.007300958 0.001904005 -0.006586635 0.000733949 0.001704490 0.010679791 -0.000175843 -0.003909766 -0.000178809 0.000689006 0.006238770 -0.003491991 0.006017603 -0.000569165 0.005655859 0.000248818 0.007886460 -0.003248306 -0.004432217 0.006598721 -0.003298611 -0.002667620 0.000098159 -0.007815535 0.002713629 -0.005135834 0.007817605 0.000851917 0.002600310 -0.004805418 -0.005893580 0.000270248 0.007433735 -0.005744708 -0.000764801 -0.006280729 0.005012405 -0.004122531 0.004427379 0.005467199 0.009772008 -0.011950921 -0.001751596 0.000175552 0.005883555 -0.004339007 0.007256290 0.001848650 0.003472581 0.003335022 -0.004343913 -0.004943907 0.032596289 0.007799103 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -967.374474734984 -967.374497957857 -0.000023222873 -967.374497837403 0.000000120453 -967.374498035352 -0.000000197949 -967.374498048573 -0.000000013220 -967.374498049611 -0.000000001038 -967.374498049843 -0.000000000231 -967.374498049898 -0.000000000055 -967.374498050 8 9.622704169579e+02 -6.235668341215e+03 2.312972735170e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 274436 IEndB= 274436 NGot= 402653184 MDV= 402479779 LenX= 402479779 LenY= 402395238 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.783145 -18.770353 -9.960080 -9.957352 -9.950118 -9.910100 -9.907713 -9.903706 -9.901672 -9.900169 -9.897988 -9.895994 -9.894375 -9.891968 -9.891259 -9.890917 -9.890235 -9.890179 -9.888097 -9.885198 -9.883724 -9.882590 -9.881510 -0.959925 -0.948458 -0.775981 -0.766916 -0.729322 -0.722345 -0.697971 -0.693700 -0.673610 -0.654025 -0.642067 -0.622657 -0.614017 -0.605796 -0.571029 -0.554749 -0.549337 -0.539536 -0.515584 -0.510213 -0.495917 -0.463165 -0.460717 -0.451497 -0.425392 -0.421738 -0.419336 -0.402067 -0.394049 -0.385618 -0.382535 -0.382140 -0.380143 -0.375037 -0.369108 -0.363957 -0.357803 -0.352109 -0.345776 -0.344369 -0.340043 -0.335237 -0.332095 -0.324117 -0.322063 -0.318730 -0.314581 -0.313228 -0.311591 -0.304975 -0.297717 -0.294676 -0.287187 -0.284972 -0.279723 -0.276579 -0.273266 -0.265753 -0.249129 -0.236118 -0.200182 -0.187997 -0.176582 -0.025818 -0.011621 -0.007780 0.038536 0.064907 0.067603 0.077083 0.084204 0.090897 0.094656 0.098995 0.106315 0.107780 0.110827 0.112739 0.120467 0.124691 0.128440 0.133151 0.135106 0.140454 0.143873 0.148440 0.151059 0.157798 0.162145 0.164213 0.166569 0.169927 0.172471 0.173153 0.176856 0.178905 0.180855 0.184320 0.187663 0.192419 0.193622 0.197848 0.209866 0.211561 0.213540 0.218261 0.220603 0.224346 0.231549 0.237642 0.240874 0.241796 0.245996 0.251360 0.254131 0.258030 0.267753 0.269174 0.277169 0.279930 0.283789 0.289508 0.298970 0.301498 0.311827 0.314326 0.315470 0.325064 0.330056 0.334169 0.343914 0.345926 0.348560 0.357387 0.362136 0.365503 0.369232 0.374843 0.377981 0.387026 0.392430 0.396361 0.402417 0.407765 0.409392 0.414592 0.425348 0.430151 0.433223 0.440098 0.443546 0.449176 0.453144 0.455584 0.465626 0.476790 0.478877 0.483605 0.493053 0.503546 0.511791 0.519755 0.531488 0.539793 0.543832 0.547805 0.561870 0.574848 0.581688 0.596107 0.609439 0.610902 0.620674 0.629860 0.638075 0.655505 0.671907 0.678769 0.692810 0.717548 0.726468 0.735079 0.747090 0.761610 0.797688 0.812353 0.835936 0.859219 0.877208 0.885240 0.895180 0.910028 0.920406 0.935847 0.940003 0.949367 0.956369 0.959863 0.975564 0.983172 0.991176 1.000191 1.005170 1.017768 1.029569 1.041665 1.043678 1.058389 1.067537 1.081045 1.083793 1.087079 1.093341 1.097431 1.103953 1.109621 1.118672 1.128150 1.137498 1.152662 1.162763 1.172360 1.178536 1.188568 1.198258 1.209219 1.232775 1.237472 1.253298 1.278311 1.282256 1.296165 1.312631 1.327214 1.348709 1.381026 1.417850 1.445734 1.482726 1.489540 1.530336 1.602049 1.729784 1.862022 22.340837 22.452267 22.521426 22.532748 22.564565 22.600372 22.612664 22.618693 22.635608 22.649396 22.653806 22.666706 22.673567 22.682818 22.690550 22.703671 22.723659 22.733058 22.755803 22.760258 22.825169 41.528025 41.612914 29.117013 29.115725 15.960351 15.956654 15.954830 15.954916 15.957116 15.956823 15.956469 15.953744 15.956527 15.956427 15.955415 15.957743 15.953056 15.958937 15.958112 15.955813 15.956097 15.952642 15.955251 15.955103 15.957712 2.579077 2.456941 1.474723 1.446162 1.413464 1.456365 1.534931 1.469984 1.435896 1.539595 1.669869 1.363320 1.424705 1.472954 1.567302 1.489564 1.524752 1.448277 1.221044 1.614004 1.591025 1.328035 1.099306 1.233733 1.340928 1.270833 0.961658 1.158431 1.183977 1.099346 1.085378 1.195721 1.114789 1.147940 1.054272 1.121861 1.244897 1.198745 1.251387 1.271409 1.283332 1.288193 1.252370 1.238443 1.305296 1.312902 1.250332 1.305822 1.251385 1.465739 1.726333 1.496825 1.297360 1.342084 1.410887 1.061927 1.426640 1.510004 1.764296 1.759998 1.168987 1.623051 1.723926 1.486914 1.770340 1.374418 1.468875 1.640381 1.532296 1.243687 1.038815 1.197162 1.197851 1.487501 1.088864 1.074769 1.227222 1.131924 1.148071 1.096853 1.180069 1.214027 1.277520 1.274230 1.119991 1.247546 1.105985 1.430045 1.035998 1.203427 1.214538 1.225753 1.133746 1.065951 1.345743 1.144560 1.290282 1.316834 1.339974 1.419083 1.280672 1.398236 1.530735 1.343277 1.425012 1.341065 1.536599 1.665980 1.482651 1.406268 1.378197 1.487085 1.436439 1.328980 1.486838 1.415525 1.671045 1.570829 1.312548 1.544884 1.682726 1.403503 1.502297 1.521916 1.589433 1.334267 1.448757 1.391918 1.393165 1.749102 1.545722 1.566273 1.720238 1.612964 1.541383 1.726079 1.904924 1.981742 1.808833 2.107886 2.055817 1.694325 1.979642 2.031231 2.089980 2.176463 2.415108 1.789182 2.217251 2.103868 2.039950 2.021838 2.123890 2.190178 2.080542 1.954417 1.957764 1.886124 2.319223 2.288980 2.261262 2.025970 1.916123 2.094721 2.007731 2.084384 2.106628 2.107544 2.255231 2.428904 2.068620 1.921848 2.030502 2.399968 2.744664 2.497126 2.605223 2.097168 2.043807 2.433234 1.960389 2.074644 2.033375 2.345755 2.515440 2.550896 2.442241 3.095231 2.674778 2.880045 2.967737 2.866488 2.805100 2.842663 2.877086 2.936788 2.909971 2.877206 2.991875 2.984217 2.960427 3.047957 2.666138 2.576623 2.916160 2.901449 2.848378 2.770512 2.745054 2.599981 2.616456 2.705654 2.701201 2.714230 2.865470 2.802052 2.761516 2.788676 2.700117 2.699741 2.743074 2.697907 2.833164 2.782172 2.792350 2.649910 2.667439 2.706041 2.849923 2.819441 2.629059 2.938273 2.913539 3.016921 2.803768 2.954726 2.972179 2.864599 3.028797 2.982854 2.923089 3.246437 5.058360 5.470649 57.409485 57.408334 57.416921 57.413246 57.412591 57.409790 57.406878 57.409758 57.391393 57.395352 57.395753 57.393064 57.393231 57.392539 57.380324 57.398990 57.397121 57.397419 57.398212 57.381953 57.388987 105.845498 105.840113 9.622704169579D+02 PT7391.800S 2017-07-20T15:51:09.000+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 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 C 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 H 1S|2S|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 1.13223 0.85940 0.93668 0.91124 1.16431 1.02726 1.27856 0.32160 0.18826 0.43421 1.13223 0.85950 0.94623 0.88079 1.16561 1.01662 1.30565 0.35830 0.23772 0.51423 1.17427 0.81401 0.71660 0.60918 0.86193 0.86935 0.90923 0.01897 0.03720 0.14260 1.17423 0.81390 0.71689 0.59948 0.87115 0.87133 0.91060 0.04454 0.06762 0.13586 1.17445 0.81386 0.74290 0.48088 0.91364 0.72850 0.87196 0.01680 -0.05175 -0.03779 1.17421 0.81411 0.72402 0.65677 0.89813 0.87916 0.92321 0.13348 0.12409 0.21110 1.17420 0.81391 0.72334 0.67632 0.89720 0.88722 0.92003 0.13766 0.08085 0.24291 1.17420 0.81377 0.73981 0.39792 0.89959 0.90525 0.84644 -0.10231 0.03217 0.21429 1.17433 0.81375 0.76921 0.29786 0.85223 0.90157 0.82602 0.05607 -0.08484 0.19037 1.17440 0.81396 0.75159 0.35879 0.90907 0.90289 0.76475 -0.10785 -0.15863 0.17844 1.17436 0.81402 0.74275 0.55165 0.89810 0.93059 0.78939 0.11782 0.15348 0.26806 1.17419 0.81419 0.72435 0.69875 0.93296 0.92938 0.87168 0.25363 0.24691 0.14439 1.17419 0.81423 0.72491 0.71786 0.89142 0.91789 0.92487 0.18830 0.20496 0.23289 1.17433 0.81373 0.75413 0.39911 0.90198 0.92863 0.78112 -0.17901 -0.18758 0.13134 1.17420 0.81406 0.72065 0.71039 0.87772 0.93637 0.88875 0.09184 0.26666 0.17296 1.17420 0.81406 0.73765 0.57668 0.93028 0.90635 0.84591 0.19913 0.16545 0.25979 1.17417 0.81425 0.72504 0.73085 0.89656 0.92791 0.92373 0.18309 0.24273 0.22874 1.17421 0.81396 0.73730 0.56736 0.90055 0.92910 0.85300 0.21671 0.25128 0.30514 1.17437 0.81394 0.77712 0.25394 0.96218 0.78769 0.82169 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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 -0.253752 -0.416885 -0.153341 -0.205613 0.346549 -0.538276 -0.553627 0.078880 0.203429 0.412597 -0.440241 -0.790426 -0.791546 0.482224 -0.653590 -0.609510 -0.847079 -0.748621 0.384629 -0.403814 -0.360036 -0.371483 -0.702998 0.259524 0.263303 0.226644 0.225036 0.228680 0.233293 0.218663 0.237924 0.215764 0.254738 0.225796 0.236381 0.229581 0.226388 0.226246 0.272832 0.221556 0.233617 0.219475 0.229294 0.209538 0.249558 0.200542 0.186079 0.203458 0.202991 0.352253 0.211849 0.219236 0.212289 0.00000 -9.91010 -9.90771 -9.90371 -9.90167 -9.90017 -9.89799 -9.89599 -9.89438 -9.89197 -9.89126 -9.89092 -9.89024 -9.89018 -9.88810 -9.88520 -9.88372 -9.88259 -9.88151 -0.95992 -0.94846 -0.77598 -0.76692 -0.72932 -0.72235 -0.69797 -0.69370 -0.67361 -0.65402 -0.64207 -0.62266 -0.61402 -0.60580 -0.57103 -0.55475 -0.54934 -0.53954 -0.51558 -0.51021 -0.49592 -0.46317 -0.46072 -0.45150 -0.42539 -0.42174 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280 281 282 283 284 285 286 287 288 289 290 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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 -18.78315 -18.77035 -9.96008 -9.95735 -9.95012 -9.91010 -9.90771 -9.90371 -9.90167 -9.90017 -9.89799 -9.89599 -9.89438 -9.89197 -9.89126 -9.89092 -9.89024 -9.89018 -9.88810 -9.88520 -9.88372 -9.88259 -9.88151 -0.95992 -0.94846 -0.77598 -0.76692 -0.72932 -0.72235 -0.69797 -0.69370 -0.67361 -0.65402 -0.64207 -0.62266 -0.61402 -0.60580 -0.57103 -0.55475 -0.54934 -0.53954 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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 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 C 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 H 1S|2S|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 1.13237 0.85928 0.94434 0.92922 1.13371 1.05434 1.22993 0.32828 0.24908 0.42100 1.13231 0.85944 0.94863 0.90042 1.15738 0.99628 1.29883 0.37165 0.25315 0.52043 1.17430 0.81399 0.71750 0.61062 0.85703 0.86260 0.90775 -0.00224 0.03315 0.14568 1.17429 0.81393 0.71509 0.63087 0.86746 0.85999 0.90078 0.06486 0.05258 0.13829 1.17454 0.81379 0.74368 0.51387 0.91276 0.72406 0.84485 0.01016 -0.01113 -0.04969 1.17425 0.81413 0.72203 0.66843 0.89119 0.87599 0.91069 0.14993 0.12190 0.19676 1.17427 0.81397 0.72022 0.70641 0.89771 0.87243 0.90145 0.19311 0.09572 0.21092 1.17428 0.81382 0.73687 0.46061 0.88623 0.89210 0.83462 -0.12745 0.01176 0.21927 1.17443 0.81376 0.76657 0.36943 0.83135 0.88716 0.81793 0.04469 -0.07488 0.19303 1.17445 0.81405 0.75399 0.37438 0.88795 0.88505 0.77894 -0.08702 -0.16599 0.14727 1.17441 0.81408 0.74384 0.55739 0.87813 0.91861 0.79619 0.11527 0.15680 0.24635 1.17421 0.81425 0.72312 0.71001 0.93464 0.92366 0.86461 0.24671 0.22550 0.14290 1.17422 0.81423 0.72506 0.71569 0.88595 0.91592 0.91952 0.18222 0.20878 0.22923 1.17440 0.81380 0.75112 0.45306 0.88419 0.91127 0.77874 -0.13818 -0.18942 0.12970 1.17425 0.81411 0.71855 0.71237 0.86015 0.93152 0.88478 0.08359 0.25162 0.17061 1.17424 0.81407 0.74005 0.58425 0.92535 0.89784 0.83961 0.17992 0.15989 0.25586 1.17421 0.81429 0.72331 0.74210 0.89050 0.91888 0.91568 0.18955 0.23877 0.23062 1.17425 0.81403 0.73484 0.58196 0.89296 0.91741 0.84745 0.19189 0.20816 0.28039 1.17446 0.81397 0.77361 0.31614 0.94622 0.76526 0.81783 -0.06634 -0.02467 0.15792 1.17431 0.81418 0.72427 0.63137 0.85306 0.91514 0.88206 0.04177 0.20754 0.14455 1.17431 0.81423 0.72436 0.61429 0.86023 0.90721 0.88306 0.03886 0.18795 0.13744 1.17431 0.81427 0.72420 0.60898 0.85349 0.91118 0.88454 0.04855 0.18757 0.15273 1.17426 0.81436 0.72494 0.68450 0.88117 0.91123 0.90663 0.16382 0.22378 0.21147 0.51330 0.23963 0.51404 0.24465 0.51367 0.26098 0.51123 0.27402 0.51703 0.25714 0.50941 0.25417 0.51614 0.27332 0.50893 0.25800 0.51008 0.27739 0.51116 0.23821 0.51096 0.27735 0.50831 0.25609 0.51005 0.26041 0.51277 0.27429 0.51724 0.26058 0.50783 0.21885 0.50808 0.26880 0.51102 0.26061 0.50824 0.27306 0.51447 0.26257 0.51479 0.27969 0.51495 0.27254 0.51319 0.29870 0.51334 0.30011 0.51410 0.28954 0.51404 0.28819 0.48615 0.16378 0.51094 0.27899 0.51127 0.27151 0.51085 0.27889 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 O O 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 -0.281546 -0.438516 -0.120392 -0.218145 0.323090 -0.525293 -0.586206 0.097897 0.176544 0.436915 -0.401078 -0.759612 -0.770825 0.431298 -0.601557 -0.571096 -0.837924 -0.643334 0.325589 -0.388243 -0.341945 -0.359828 -0.696170 0.247077 0.241314 0.225351 0.214751 0.225830 0.236419 0.210540 0.233070 0.212533 0.250629 0.211684 0.235597 0.229537 0.212937 0.222179 0.273322 0.223122 0.228374 0.218703 0.222954 0.205521 0.212517 0.188103 0.186554 0.196358 0.197774 0.350065 0.210075 0.217224 0.210261 0.00000 1.02602969e+00 6.02031045e-01 -5.90932239e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.6079 1.5302 -1.5020 3.3762 -139.9804 -132.8283 -143.2901 -13.6732 4.4574 2.5617 -1.2808 5.8713 -4.5905 -13.6732 4.4574 2.5617 -56.6759 -65.6433 -4.5992 20.3099 12.4865 -9.9057 -14.3453 -5.7919 -10.9543 0.7869 -7397.4641 -4134.5714 -598.6827 227.9032 81.7596 82.9440 35.7795 26.4685 30.2808 -2007.5225 -1331.1495 -897.9762 18.3537 42.8621 81.5667 0 -967.374498 7.198E-9 2.24E-5 -0.9522504,4.3651826,-3.4129322,-10.1656576,3.3139805,1.9045392 C01 [X(C21H30O2)] 1.0260297 0.602031 -0.5909322 @ 0.000016908 0.000012684 -0.000089954 0.000010479 0.000019192 -0.000003830 0.000073520 0.000019887 0.000021559 -0.000017841 0.000014807 0.000001681 -0.000017878 -0.000073324 0.000019712 0.000051335 -0.000016723 0.000004885 0.000014743 0.000040857 -0.000079854 -0.000020351 -0.000021633 -0.000036824 -0.000007122 0.000036373 0.000016918 0.000034196 -0.000004742 0.000026916 -0.000032420 -0.000044249 -0.000011344 0.000010335 -0.000029820 -0.000018680 -0.000039583 0.000026264 0.000012755 -0.000049720 -0.000012531 0.000040348 0.000030562 0.000037536 -0.000008562 0.000010461 -0.000007015 0.000014301 -0.000026280 0.000008917 0.000004094 -0.000015946 -0.000033670 -0.000006717 0.000047545 0.000009081 -0.000031582 -0.000031957 -0.000029898 0.000016651 0.000028588 0.000008169 0.000009159 0.000022905 -0.000008008 -0.000010624 -0.000009749 0.000006960 0.000013295 -0.000023034 -0.000004230 -0.000002966 0.000013819 -0.000011276 0.000020984 -0.000003248 -0.000013793 0.000006380 -0.000003784 0.000030702 0.000012860 -0.000011012 0.000024773 0.000033461 -0.000012585 -0.000023424 0.000007565 -0.000007435 -0.000011295 -0.000020027 0.000020106 0.000006766 0.000011301 0.000009561 -0.000014008 0.000019506 0.000000903 0.000010553 -0.000002283 -0.000014329 -0.000018404 -0.000001976 -0.000001154 0.000018991 -0.000004701 0.000007861 -0.000009965 -0.000015510 -0.000008273 0.000026482 0.000010867 -0.000008083 -0.000037211 0.000008899 0.000003676 0.000007486 -0.000016953 -0.000001415 0.000002169 -0.000010739 -0.000003758 -0.000017036 0.000010059 -0.000016207 -0.000004493 0.000003828 -0.000011304 0.000014649 0.000000575 0.000004138 0.000035470 -0.000006523 0.000019997 -0.000013313 -0.000009301 0.000003737 0.000010729 0.000019766 -0.000006254 -0.000008520 -0.000002413 0.000001635 0.000018707 0.000006795 -0.000007063 0.000000072 0.000001235 -0.000004201 0.000021448 -0.000011588 -0.000000327 -0.000007813 0.000012876 -0.000018326 -0.000004450 -0.000000582 -0.000006370 0.000011117 0.000014307 284.22349999999983 AuxInfo=1/0/N:23,17,12,13,22,21,20,15,11,6,7,18,16,10,14,19,4,3,9,8,5,2,1/E:(3,4)/CRV:9.3,12.3,13.3,14.3,15.3,16.3,19.3,20.3/rA:53OOCCCCCC3C3C3C3CCC3CC3CC3C3CCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s1s3;s3;s4;s4;s1s8;s7;s6s10;s5;s5;s8;s14;s9;s10;s14;s2s16s18;s15;s20;s21;s22;s3;s4;s6;s6;s7;s7;s11;s12;s12;s12;s13;s13;s13;s15;s15;s16;s17;s17;s17;s18;s20;s20;s21;s21;s22;s22;s2;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2070 CBGUSER 000146729 EM64L-G09RevD.01 20-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 153 C1[X(C21H30O2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 284.22349999999983 0 1 AuxInfo=1/0/N:23,17,12,13,22,21,20,15,11,6,7,18,16,10,14,19,4,3,9,8,5,2,1/E:(3,4)/CRV:9.3,12.3,13.3,14.3,15.3,16.3,19.3,20.3/rA:53OOCCCCCC3C3C3C3CCC3CC3CC3C3CCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s1s3;s3;s4;s4;s1s8;s7;s6s10;s5;s5;s8;s14;s9;s10;s14;s2s16s18;s15;s20;s21;s22;s3;s4;s6;s6;s7;s7;s11;s12;s12;s12;s13;s13;s13;s15;s15;s16;s17;s17;s17;s18;s20;s20;s21;s21;s22;s22;s2;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-19615.inp" -scrdir="/scratch/" chk=000146729-Freq.chk nprocshared=4 mem=3GB #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 000146729 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 16 16 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 15.9949146 15.9949146 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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 (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| 0.000303 0.000083 0.090977 0.023771 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.138292e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1993.0506990297 290 672 290 86 86 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 53 53 53 1.00e+00 60 F C21H30O2 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 0 284.22349999999983 AuxInfo=1/0/N:23,17,12,13,22,21,20,15,11,6,7,18,16,10,14,19,4,3,9,8,5,2,1/E:(3,4)/CRV:9.3,12.3,13.3,14.3,15.3,16.3,19.3,20.3/rA:53OOCCCCCC3C3C3C3CCC3CC3CC3C3CCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s1s3;s3;s4;s4;s1s8;s7;s6s10;s5;s5;s8;s14;s9;s10;s14;s2s16s18;s15;s20;s21;s22;s3;s4;s6;s6;s7;s7;s11;s12;s12;s12;s13;s13;s13;s15;s15;s16;s17;s17;s17;s18;s20;s20;s21;s21;s22;s22;s2;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2863606 0.1834287 0.1194722 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= 19701 NPrTT= 98476 LenC2= 17176 LenP2D= 53041. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 290 RedAO= T EigKep= 3.42D-04 NBF= 290 NBsUse= 290 1.00D-06 EigRej= -1.00D+00 NBFU= 290 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= 280 280 280 280 280 MxSgAt= 53 MxSgA2= 53. 1 Closed 1 0 1 -966.868007814241 -967.037013397848 -0.169005583607 -967.363778371974 -0.326764974126 -967.367454424542 -0.003676052569 -967.373695853612 -0.006241429070 -967.374195647248 -0.000499793636 -967.374225983452 -0.000030336204 -967.374232949536 -0.000006966084 -967.374410101615 -0.000177152079 -967.374418149124 -0.000008047509 -967.374417648286 0.000000500838 -967.374418276540 -0.000000628254 -967.374418284037 -0.000000007497 -967.374418284496 -0.000000000459 -967.374418284579 -0.000000000083 -967.374418284589 -0.000000000010 -967.374418285 16 9.622707945822e+02 -6.235669224211e+03 2.312973312314e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 274924 IEndB= 274924 NGot= 402653184 MDV= 402479291 LenX= 402479291 LenY= 402394750 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= 53. Will process 54 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=111 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= 402652360 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= 760000000 NMat= 162 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= 162 NMatS0= 162 NMatT0= 0 NMatD0= 162 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 162 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 159 vectors produced by pass 0 Test12= 1.75D-14 1.00D-09 XBig12= 3.81D+02 8.20D+00. AX will form 159 AO Fock derivatives at one time. 159 vectors produced by pass 1 Test12= 1.75D-14 1.00D-09 XBig12= 1.39D+02 3.12D+00. 159 vectors produced by pass 2 Test12= 1.75D-14 1.00D-09 XBig12= 2.79D-01 4.70D-02. 159 vectors produced by pass 3 Test12= 1.75D-14 1.00D-09 XBig12= 1.12D-04 7.66D-04. 77 vectors produced by pass 4 Test12= 1.75D-14 1.00D-09 XBig12= 9.24D-09 6.42D-06. 5 vectors produced by pass 5 Test12= 1.75D-14 1.00D-09 XBig12= 7.33D-13 1.16D-07. 2 vectors produced by pass 6 Test12= 1.75D-14 1.00D-09 XBig12= 1.40D-15 2.88D-09. InvSVY: IOpt=1 It= 1 EMax= 4.97D-14 Solved reduced A of dimension 720 with 162 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 233.11 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 279.296 8.287 261.558 -1.422 -8.363 158.467 452.491 32.630 440.677 9.603 -32.644 286.688 (Enter /mnt/data/applications/G09/g09/l716.exe) PT10731.400S 2017-07-20T16:36:08.000+02:00 -18.78314 -18.77035 -9.96007 -9.95734 -9.95012 -9.91009 -9.90770 -9.90370 -9.90166 -9.90016 -9.89798 -9.89600 -9.89437 -9.89196 -9.89124 -9.89092 -9.89024 -9.89018 -9.88809 -9.88519 -9.88372 -9.88259 -9.88151 -0.95992 -0.94846 -0.77598 -0.76691 -0.72932 -0.72234 -0.69797 -0.69370 -0.67361 -0.65402 -0.64206 -0.62266 -0.61401 -0.60579 -0.57102 -0.55475 -0.54933 -0.53953 -0.51558 -0.51021 -0.49591 -0.46316 -0.46071 -0.45149 -0.42539 -0.42173 -0.41933 -0.40206 -0.39405 -0.38561 -0.38253 -0.38214 -0.38014 -0.37503 -0.36910 -0.36395 -0.35780 -0.35211 -0.34577 -0.34437 -0.34004 -0.33524 -0.33209 -0.32411 -0.32206 -0.31873 -0.31458 -0.31323 -0.31159 -0.30497 -0.29771 -0.29467 -0.28718 -0.28497 -0.27972 -0.27658 -0.27327 -0.26575 -0.24912 -0.23611 -0.20018 -0.18799 -0.17658 -0.02582 -0.01162 -0.00778 0.03854 0.06492 0.06761 0.07709 0.08421 0.09091 0.09466 0.09900 0.10632 0.10778 0.11083 0.11273 0.12046 0.12469 0.12844 0.13315 0.13510 0.14046 0.14388 0.14845 0.15106 0.15781 0.16215 0.16422 0.16657 0.16993 0.17247 0.17316 0.17686 0.17891 0.18087 0.18432 0.18766 0.19242 0.19362 0.19785 0.20988 0.21156 0.21354 0.21826 0.22060 0.22435 0.23155 0.23765 0.24088 0.24179 0.24600 0.25136 0.25415 0.25804 0.26775 0.26919 0.27717 0.27996 0.28380 0.28956 0.29900 0.30150 0.31182 0.31433 0.31546 0.32508 0.33008 0.33417 0.34391 0.34593 0.34856 0.35739 0.36214 0.36549 0.36923 0.37485 0.37804 0.38703 0.39246 0.39635 0.40243 0.40780 0.40939 0.41460 0.42535 0.43016 0.43323 0.44012 0.44357 0.44919 0.45315 0.45562 0.46562 0.47679 0.47887 0.48359 0.49306 0.50356 0.51179 0.51976 0.53149 0.53979 0.54381 0.54781 0.56189 0.57484 0.58169 0.59609 0.60940 0.61089 0.62065 0.62989 0.63808 0.65549 0.67193 0.67876 0.69283 0.71753 0.72647 0.73508 0.74710 0.76163 0.79770 0.81236 0.83593 0.85923 0.87722 0.88524 0.89519 0.91004 0.92041 0.93585 0.94002 0.94939 0.95638 0.95988 0.97557 0.98318 0.99118 1.00020 1.00517 1.01777 1.02958 1.04168 1.04368 1.05841 1.06755 1.08105 1.08380 1.08708 1.09334 1.09745 1.10396 1.10964 1.11870 1.12816 1.13750 1.15267 1.16278 1.17236 1.17857 1.18857 1.19826 1.20922 1.23277 1.23749 1.25329 1.27832 1.28226 1.29617 1.31262 1.32722 1.34871 1.38101 1.41787 1.44576 1.48274 1.48955 1.53034 1.60207 1.72977 1.86200 22.34084 22.45228 22.52143 22.53276 22.56457 22.60037 22.61267 22.61870 22.63561 22.64940 22.65381 22.66671 22.67357 22.68282 22.69055 22.70368 22.72367 22.73306 22.75581 22.76027 22.82518 41.52803 41.61292 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 O O 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 -0.281501 -0.438521 -0.120302 -0.218329 0.323294 -0.525480 -0.586130 0.098408 0.176187 0.436846 -0.400951 -0.759612 -0.770938 0.431177 -0.601681 -0.571090 -0.837939 -0.643317 0.325666 -0.388125 -0.342029 -0.359779 -0.696118 0.247137 0.241319 0.225388 0.214766 0.225835 0.236381 0.210528 0.233046 0.212519 0.250598 0.211686 0.235584 0.229544 0.212966 0.222188 0.273326 0.223112 0.228375 0.218692 0.222940 0.205493 0.212500 0.188105 0.186556 0.196347 0.197758 0.350059 0.210065 0.217211 0.210238 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 O O C C C C C C C C C C C C C C C C C C C C C -0.281501 -0.088463 0.126835 0.022989 0.323294 -0.085326 -0.123915 0.098408 0.176187 0.436846 -0.190423 -0.063449 -0.094124 0.431177 -0.166527 -0.297763 -0.167760 -0.420377 0.325666 0.029869 0.032632 0.034326 -0.058604 0.00000 8.90755129e-01 -8.02058143e-01 5.72140436e-01 2.79295893e+02 8.28664396e+00 2.61558210e+02 -1.42214468e+00 -8.36341876e+00 1.58467223e+02 -10.0028 -5.7448 -0.0009 -0.0005 -0.0005 3.5456 20.2459 29.7276 46.5663 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 20.2186 29.6077 46.4599 63.2689 69.3707 89.4289 98.8410 108.1727 147.8476 157.6978 163.7669 176.4867 185.2128 201.5016 214.2198 223.6427 226.4132 236.8840 242.2922 264.1482 278.8210 291.3571 302.2012 331.3859 334.1892 344.4556 347.0315 370.4563 408.8471 423.3963 430.1858 462.5403 476.7100 488.1387 516.1729 529.4791 546.5943 576.2283 605.0518 620.7754 633.0111 677.3975 716.8327 724.2074 751.2311 758.0938 790.1599 791.3249 813.6897 816.7703 840.6865 857.9232 875.7934 890.8497 897.0791 925.6759 935.6828 951.7198 956.4886 975.1559 985.6036 988.8858 1002.1783 1006.1843 1025.4412 1044.4423 1048.8478 1057.3861 1074.8240 1076.2324 1090.9816 1109.2521 1111.1938 1124.8645 1133.7380 1153.4986 1165.6201 1178.9929 1180.9891 1194.8227 1199.2807 1229.6430 1231.8023 1238.9481 1257.7114 1259.8953 1279.2309 1285.4350 1289.9224 1293.3033 1296.2328 1301.6620 1308.7395 1315.4639 1337.7418 1345.5546 1350.4579 1353.1467 1357.4519 1376.4507 1379.4929 1388.6974 1393.4529 1395.2054 1430.0740 1455.4979 1456.2281 1461.7182 1462.8820 1465.1237 1466.8693 1469.6654 1472.1805 1474.2412 1476.6812 1478.2381 1480.2098 1486.3883 1486.6063 1498.9158 1591.3056 1623.9404 1697.1683 2929.9555 2946.1025 2948.8060 2954.6952 2960.6151 2965.6534 2968.8529 2971.1838 2972.0195 2977.6874 2988.6026 2989.3976 2992.9452 3008.2263 3014.6149 3025.0847 3030.2592 3047.1739 3052.0509 3067.9798 3071.3161 3076.1868 3084.3127 3091.1900 3094.2352 3096.1393 3097.5721 3100.4831 3184.4774 3583.2118 3.5133 3.8522 1.6211 4.2383 3.2772 2.9989 2.9789 2.5994 2.2980 3.6386 1.9152 1.0640 1.5077 3.5695 2.8061 1.7282 1.1687 1.7893 2.3536 2.5182 2.8570 3.1190 3.1497 2.9950 2.9666 1.1452 3.6246 4.0220 3.1463 2.5844 2.7868 3.1299 3.4866 3.4106 4.8441 4.3982 3.4735 3.9446 3.7972 4.0217 4.1448 4.5551 3.4073 1.0726 1.4186 2.1090 1.6773 2.3290 2.7447 1.6714 1.2709 1.5842 2.5115 1.9672 1.9989 1.4616 2.0071 1.3863 1.8149 3.1111 1.6899 2.4472 2.1733 3.7189 1.6928 2.2090 2.4555 2.2071 2.1438 2.3437 1.8487 1.9422 2.1423 2.0139 1.9531 1.2678 2.0222 1.9599 1.6207 1.4751 1.5218 2.0489 1.5559 1.3825 1.7207 1.6455 1.5655 1.1410 1.1369 1.2217 1.4498 1.5870 1.5328 2.8787 1.5083 1.5365 1.8435 1.7411 1.6932 1.4971 2.5877 1.2151 1.2185 1.2391 3.8009 1.0751 1.0650 1.0589 1.0853 1.0677 1.0691 1.0718 1.0615 1.1195 1.0427 1.0762 2.9512 1.0603 1.0811 1.0957 7.6191 6.6774 6.4920 1.0802 1.0658 1.0590 1.0404 1.0682 1.0592 1.0777 1.0560 1.0423 1.0642 1.0977 1.0357 1.0360 1.0944 1.0997 1.0965 1.0994 1.0945 1.0952 1.1006 1.0993 1.0980 1.0987 1.1003 1.0993 1.0991 1.0912 1.0906 1.0926 1.0659 0.0008 0.0020 0.0021 0.0100 0.0093 0.0141 0.0171 0.0179 0.0296 0.0533 0.0303 0.0195 0.0305 0.0854 0.0759 0.0509 0.0353 0.0592 0.0814 0.1035 0.1309 0.1560 0.1695 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0.7501 0.7714 0.6463 1.4381 0.0727 0.6296 0.9312 2.7312 1.8176 2.3133 0.5620 6.2753 4.2254 119.1461 3.1936 4.8277 0.3863 0.8978 4.3354 5.4880 0.0512 2.2595 6.1942 2.1965 5.6365 2.5655 11.7973 1.0265 1.0906 3.9121 7.1825 11.0233 1.1025 0.7838 10.5879 3.9318 8.6436 20.6048 1.0633 37.6943 1.0388 2.9232 8.3107 0.5928 0.7729 23.8766 4.0772 10.7393 20.3502 75.8631 9.0280 38.5106 12.0420 15.4097 0.0841 10.2004 3.8508 3.5700 142.3891 75.6745 39.4273 38.3428 12.6005 4.8911 4.0239 35.2577 41.1532 0.2431 0.6382 22.8832 14.4844 0.5564 8.7107 17.5129 8.5398 2.4595 1.2976 2.2107 4.5073 3.7596 4.4144 20.1267 2.7125 0.4136 2.8590 1.0949 11.8444 27.3986 70.0731 11.1530 33.0009 14.0960 101.2952 13.6787 1.0355 6.7839 7.6926 1.1164 2.1808 2.2167 14.8840 5.1650 12.2013 0.1292 13.7184 12.0091 10.4208 14.5051 85.2479 176.5902 3.3801 9.9589 29.0777 12.2878 32.8016 11.4054 25.0705 44.2768 22.2635 32.4302 79.0211 1.4529 13.5056 23.1701 41.1525 2.5113 24.6160 26.2920 62.4291 39.6734 91.5606 55.2455 25.4344 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