Gaussian 09 GINC-KIMIK2101 CBGUSER 000114199 EM64L-G09RevD.01 29-Aug-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 282.2307999999998 0 1 AuxInfo=1/0/N:22,23,13,12,8,17,20,18,7,6,15,11,10,16,21,14,19,4,9,5,3,2,1/E:(1,2)/CRV:6.3,7.3,14.3,16.3,17.3,19.3/rA:54ONCCCCCCC3CCCCC3CC3C3CC3C3CCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s2s4;s3;s3;s4;s3;s5;s2s6;s7;s8s12;s9s10;s2;s9;s14;s15;s1s16;s17s19;s18;s21;s21;s4;s5;s6;s6;s7;s7;s8;s8;s10;s10;s11;s11;s12;s12;s13;s13;s15;s15;s16;s17;s18;s18;s20;s21;s22;s22;s22;s23;s23;s23;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-12220.inp" -scrdir="/scratch/" chk=000114199.chk nprocshared=8 mem=21GB #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 000114199 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 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 R57 1 1 2 2 2 3 3 3 3 4 4 4 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 10 11 11 12 12 12 13 13 14 15 15 15 16 16 17 17 18 18 18 19 20 21 21 21 22 22 22 23 23 23 19 54 5 11 15 4 6 7 9 5 8 24 10 25 11 26 27 12 28 29 13 30 31 14 16 14 32 33 34 35 13 36 37 38 39 17 18 40 41 19 42 20 43 21 44 45 20 46 22 23 47 48 49 50 51 52 53 1.3629 0.9726 1.4606 1.5133 1.4532 1.5302 1.6054 1.5478 1.583 1.5497 1.5401 1.0991 1.5222 1.1 1.6118 1.0968 1.0982 1.5327 1.0951 1.099 1.5291 1.0964 1.0935 1.4567 1.4009 1.5623 1.0937 1.0972 1.0959 1.0981 1.5278 1.0959 1.0963 1.097 1.0958 1.3989 1.5297 1.0972 1.0951 1.3976 1.0858 1.3931 1.0864 1.5406 1.0966 1.0982 1.396 1.0871 1.5309 1.5294 1.0963 1.0939 1.0953 1.096 1.095 1.0952 1.095 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A112 19 5 5 11 4 4 4 6 6 7 3 3 3 5 5 8 2 2 2 4 4 10 3 3 3 11 11 26 3 3 3 12 12 28 4 4 4 13 13 30 3 3 14 5 5 5 14 14 32 2 2 2 6 6 34 7 7 7 13 13 36 8 8 8 12 12 38 9 9 10 2 2 2 18 18 40 9 9 19 14 14 20 15 15 15 21 21 44 1 1 16 17 17 19 18 18 18 22 22 23 21 21 21 48 48 49 21 21 21 51 51 52 1 2 2 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 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 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 18 18 18 18 18 18 19 19 19 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 23 23 23 23 23 23 54 11 15 15 6 7 9 7 9 9 5 8 24 8 24 24 4 10 25 10 25 25 11 26 27 26 27 27 12 28 29 28 29 29 13 30 31 30 31 31 14 16 16 14 32 33 32 33 33 6 34 35 34 35 35 13 36 37 36 37 37 12 38 39 38 39 39 10 17 17 18 40 41 40 41 41 19 42 42 20 43 43 21 44 45 44 45 45 16 20 20 19 46 46 22 23 47 23 47 47 48 49 50 49 50 50 51 52 53 52 53 53 108.9649 106.632 113.3118 112.9946 104.5138 108.4647 105.5038 110.6246 113.1655 113.8892 100.2588 114.4821 109.269 119.4635 110.7244 102.6428 110.4538 139.7047 81.7502 109.8291 111.0634 84.9364 114.6291 110.1494 109.7888 107.381 108.423 106.0957 113.2482 111.469 108.9158 109.6276 107.6167 105.6028 110.1156 109.4151 113.3604 109.5795 107.7657 106.4949 121.6965 120.2201 118.0826 103.8222 113.033 110.9174 111.5539 109.4493 108.0231 115.3924 108.2439 110.412 108.5011 107.2785 106.6616 111.954 110.1295 109.2613 109.5115 109.2712 106.562 111.6269 109.4544 109.7045 109.3665 109.7453 106.8223 121.7509 120.1413 118.0193 110.1537 111.5048 110.3854 108.2698 110.6324 105.8008 120.4996 120.8695 118.63 119.8617 120.5279 119.5968 113.3295 111.0 107.9845 109.7586 109.0225 105.4062 119.5807 119.56 120.8591 120.48 119.024 120.4879 109.817 112.4762 109.7621 109.6911 108.0785 106.8851 111.9417 111.5108 110.5411 108.5734 106.4144 107.6332 111.0031 111.2084 110.5354 108.1282 107.8222 108.0142 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D156 D157 D158 D159 D160 D161 D162 D163 D164 D165 D166 D167 D168 D169 D170 D171 D172 D173 D174 D175 D176 D177 D178 D179 D180 D181 D182 54 54 11 11 11 15 15 15 5 5 5 15 15 15 5 5 5 11 11 11 6 6 6 7 7 7 9 9 9 4 4 4 7 7 7 9 9 9 4 4 4 6 6 6 9 9 9 4 4 6 6 7 7 3 3 3 8 8 8 24 24 24 3 3 3 5 5 5 24 24 24 2 2 2 4 4 4 25 25 25 3 3 3 26 26 26 27 27 27 3 3 3 28 28 28 29 29 29 4 4 4 30 30 30 31 31 31 3 3 16 16 3 3 14 14 5 5 32 32 33 33 7 7 7 36 36 36 37 37 37 9 9 10 10 2 2 2 40 40 40 41 41 41 9 9 42 42 14 14 43 43 15 15 15 44 44 44 45 45 45 1 1 16 16 18 18 18 23 23 23 47 47 47 18 18 18 22 22 22 47 47 47 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 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 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 18 18 19 19 19 19 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 19 19 5 5 5 5 5 5 11 11 11 11 11 11 15 15 15 15 15 15 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 5 5 5 5 5 5 5 5 5 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 16 16 16 16 14 14 14 14 14 14 13 13 13 13 13 13 13 13 13 17 17 17 17 18 18 18 18 18 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 21 21 21 21 21 20 20 20 20 22 22 22 22 22 22 22 22 22 23 23 23 23 23 23 23 23 23 16 20 4 10 25 4 10 25 6 34 35 6 34 35 18 40 41 18 40 41 5 8 24 5 8 24 5 8 24 11 26 27 11 26 27 11 26 27 12 28 29 12 28 29 12 28 29 14 16 14 16 14 16 2 10 25 2 10 25 2 10 25 13 30 31 13 30 31 13 30 31 14 32 33 14 32 33 14 32 33 2 34 35 2 34 35 2 34 35 13 36 37 13 36 37 13 36 37 12 38 39 12 38 39 12 38 39 10 17 10 17 19 42 19 42 9 17 9 17 9 17 8 38 39 8 38 39 8 38 39 20 43 20 43 21 44 45 21 44 45 21 44 45 1 20 1 20 19 46 19 46 22 23 47 22 23 47 22 23 47 17 46 17 46 48 49 50 48 49 50 48 49 50 51 52 53 51 52 53 51 52 53 -179.9429 -0.109 -43.3626 138.1272 66.1199 81.5736 -96.9366 -168.9439 -20.805 -142.5619 101.0282 -145.9348 92.3083 -24.1015 59.5227 -60.7109 -178.0101 -179.049 60.7173 -56.5818 -58.5693 172.2584 57.8051 -176.6065 54.2212 -60.2321 61.0024 -68.17 177.3768 1.2007 -120.0151 123.5059 117.7519 -3.4639 -119.943 -113.0731 125.7111 9.2321 -52.7217 -176.9022 66.9753 -166.7998 69.0198 -47.1028 64.4145 -59.7659 -175.8884 -20.8512 158.8247 92.8257 -87.4984 -139.6894 39.9864 92.1278 -88.8964 3.3006 -142.0025 36.9734 129.1704 -23.1524 155.8234 -111.9795 -55.9176 -176.4144 64.8898 -174.7336 64.7697 -53.9262 62.3608 -58.136 -176.8318 -124.1973 114.7578 -6.7371 57.2866 -63.7583 174.7468 -53.2986 -174.3435 64.1617 44.4557 166.0742 -79.0459 167.1786 -71.2028 43.6771 -78.5872 43.0313 157.9113 54.3189 -67.7733 175.5037 179.497 57.4048 -59.3182 -66.1188 171.789 55.066 54.0287 -67.194 175.9004 174.4264 53.2038 -63.7019 -70.0802 168.6971 51.7915 -7.0155 176.4738 173.3019 -3.2088 -177.0218 2.6324 2.6656 -177.6802 -10.3303 166.2516 111.7027 -71.7154 -128.8069 47.7751 -54.2905 66.9832 -176.1386 68.1545 -170.5718 -53.6937 -175.4695 -54.1959 62.6823 1.6022 -179.7482 -175.0369 3.6127 59.736 -64.3131 -179.3871 -178.0977 57.8533 -57.2208 -62.5855 173.3654 58.2913 179.2823 -0.5494 -0.3796 179.7888 0.5857 179.5575 -178.0766 0.8953 57.1279 179.5866 -61.5553 -178.1492 -55.6905 63.1677 -63.1612 59.2975 178.1557 179.0138 0.0571 -1.1545 179.8888 -68.9406 52.9213 172.6166 166.9644 -71.1738 48.5215 50.7752 172.6371 -67.6676 178.2485 -61.3218 58.6508 -59.2217 61.208 -178.8194 57.7192 178.1489 -61.8785 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 324 324 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 54 54 54 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= 20100 NPrTT= 100257 LenC2= 18030 LenP2D= 56744. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 292 RedAO= T EigKep= 4.02D-04 NBF= 292 NBsUse= 292 1.00D-06 EigRej= -1.00D+00 NBFU= 292 Using GEDIIS/GDIIS optimizer. local minimum Step number 9 out of a maximum of 324 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00195 0.00230 0.00328 0.00376 0.00395 0.00468 0.00492 0.00624 0.00739 0.00882 0.01120 0.01274 0.01351 0.01802 0.02028 0.02094 0.02107 0.02126 0.02139 0.02142 0.02153 0.02172 0.02181 0.02602 0.02834 0.03205 0.03252 0.03492 0.03520 0.03803 0.03971 0.04153 0.04279 0.04392 0.04733 0.04765 0.04805 0.04809 0.04836 0.04890 0.05219 0.05403 0.05453 0.05470 0.05502 0.05533 0.05554 0.05576 0.05581 0.05621 0.05804 0.06058 0.06214 0.06659 0.07417 0.07647 0.07761 0.07939 0.08052 0.08153 0.08179 0.08216 0.08711 0.08739 0.08966 0.09426 0.09633 0.09848 0.10540 0.11131 0.11801 0.12082 0.12538 0.12771 0.12935 0.13787 0.15515 0.15829 0.15950 0.15982 0.15999 0.16000 0.16001 0.16004 0.16013 0.16064 0.16234 0.16755 0.16999 0.17476 0.18468 0.19568 0.21754 0.21959 0.22059 0.22645 0.23017 0.23422 0.23952 0.24172 0.24476 0.24760 0.25130 0.25481 0.26644 0.27299 0.27465 0.28492 0.28554 0.28861 0.28966 0.29203 0.29355 0.29470 0.30677 0.30835 0.33239 0.33788 0.33840 0.33877 0.33883 0.33926 0.33994 0.34011 0.34038 0.34048 0.34079 0.34088 0.34105 0.34136 0.34142 0.34146 0.34186 0.34198 0.34208 0.34221 0.34238 0.34245 0.34333 0.34365 0.34448 0.34518 0.34779 0.35149 0.35239 0.35328 0.36035 0.37162 0.39254 0.41857 0.43949 0.45831 0.46021 0.46952 0.51092 0.52819 RFO step: Lambda=-3.26245095D-07. 1 2 3 0.00205051 0.00000177 0.00000000 0.00000073 0.00000003 0.00000003 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 R57 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 A105 A106 A107 A108 A109 A110 A111 A112 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 D156 D157 D158 D159 D160 D161 D162 D163 D164 D165 D166 D167 D168 D169 D170 D171 D172 D173 D174 D175 D176 D177 D178 D179 D180 D181 D182 2.66465 1.86937 2.81050 2.92415 2.80008 2.91541 3.06569 2.93087 3.00180 2.96902 2.91591 2.09448 2.89970 2.07411 3.02063 2.09546 2.09104 2.92971 2.09291 2.09836 2.93204 2.09440 2.08867 2.76183 2.66686 2.96539 2.09021 2.09193 2.09273 2.10432 2.93156 2.09322 2.09301 2.09883 2.09269 2.66568 2.91671 2.12116 2.09272 2.67035 2.06753 2.67084 2.07277 2.93257 2.09697 2.09897 2.66565 2.07437 2.92309 2.92311 2.09449 2.08768 2.09428 2.09055 2.09053 2.09407 2.09191 1.93099 1.75362 2.06887 1.95327 1.79140 1.94208 1.79473 1.95159 1.99558 1.97298 1.67306 1.99545 1.89843 2.14523 1.90529 1.83595 1.92495 2.38365 1.63507 1.89600 1.84497 1.63578 2.02515 1.89554 1.92033 1.84799 1.91471 1.85083 1.95808 1.95431 1.87043 1.92925 1.89567 1.85102 1.90444 1.92068 1.95204 1.92205 1.89586 1.86846 2.14499 2.07714 2.05952 1.72182 2.01607 1.96941 1.95767 1.90531 1.88815 2.02330 1.89561 1.90315 1.88907 1.87991 1.86687 1.94926 1.91215 1.91090 1.90677 1.91937 1.86339 1.94444 1.90978 1.92155 1.90496 1.91772 1.86355 2.13005 2.07164 2.07622 1.95519 1.95518 1.87949 1.89653 1.91965 1.85509 2.12638 2.10757 2.04918 2.13770 2.07009 2.07521 2.01176 1.89722 1.88924 1.89895 1.90442 1.85610 2.03289 2.14766 2.10261 2.06803 2.10237 2.11264 1.95447 1.92223 1.87159 1.93178 1.88141 1.90019 1.94762 1.93461 1.93374 1.88805 1.87655 1.88073 1.94187 1.93522 1.94258 1.87911 1.88288 1.87946 3.13879 -0.00911 -0.91042 2.71297 0.97879 1.22203 -1.43777 3.11124 -0.29575 -2.42614 1.82851 -2.50762 1.64517 -0.38336 1.16719 -0.96929 -3.00300 -3.08755 1.05916 -0.97456 -1.00136 3.00887 0.96295 -3.09120 0.91904 -1.12688 1.07495 -1.19801 3.03926 -0.00776 -2.08583 2.17861 2.07546 -0.00261 -2.02135 -1.93743 2.26769 0.24895 -0.87832 -3.05946 1.20090 -2.87026 1.23179 -0.79104 1.13098 -1.05016 -3.07299 -0.32904 2.75195 1.59861 -1.60358 -2.42488 0.65611 1.76910 -1.71532 0.02226 -2.34917 0.44959 2.18718 -0.18949 2.60927 -1.93633 -0.96580 -3.07658 1.13217 -2.97681 1.19560 -0.87884 1.11565 -0.99513 -3.06957 -2.51621 1.67776 -0.50708 1.10186 -0.98735 3.11099 -0.78231 -2.87152 1.22682 0.80860 2.94246 -1.32799 2.91243 -1.23689 0.77585 -1.38064 0.75322 2.76596 0.92837 -1.18669 3.05848 3.12325 1.00819 -1.02983 -1.13597 3.03215 0.99413 0.98436 -1.12369 3.11650 3.09430 0.98625 -1.05675 -1.14783 3.02731 0.98431 -0.19914 3.05392 3.00247 -0.02765 -3.06817 0.06146 0.01580 -3.13776 -0.17044 2.85940 1.96184 -1.29151 -2.22888 0.80096 -0.98931 1.12156 -3.12366 1.12887 -3.04345 -1.00548 -3.11454 -1.00367 1.03430 0.01330 3.13418 -3.02032 0.10056 1.02335 -1.11316 -3.12233 -3.09031 1.05636 -0.95281 -1.06628 3.08039 1.07122 -3.13630 0.01142 0.01687 -3.11858 0.01371 3.13773 -3.10711 0.01691 1.09977 -3.02583 -0.96069 -3.04783 -0.89024 1.17490 -1.02960 1.12799 -3.09005 3.12195 -0.00195 -0.02619 3.13309 -1.08096 1.02465 3.11179 3.05001 -1.12757 0.95957 0.97364 3.07925 -1.11680 3.10855 -1.08378 1.00798 -1.00390 1.08695 -3.10448 1.06108 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0.00000 0.00000 0.00020 -0.00005 0.00000 0.00016 -0.00004 -0.00009 0.00008 -0.00022 0.00011 0.00000 0.00001 -0.00006 -0.00003 -0.00002 -0.00005 -0.00002 -0.00003 0.00004 -0.00004 0.00012 -0.00008 -0.00001 -0.00001 0.00003 0.00001 -0.00003 0.00000 -0.00005 -0.00001 -0.00001 -0.00004 -0.00003 -0.00002 -0.00004 0.00000 -0.00004 0.00000 -0.00008 0.00000 -0.00003 0.00001 -0.00004 -0.00002 0.00002 0.00002 -0.00001 -0.00001 -0.00004 -0.00002 -0.00001 -0.00004 -0.00004 -0.00028 0.00015 0.00012 0.00001 0.00005 -0.00037 0.00020 0.00014 -0.00008 -0.00002 -0.00025 -0.00008 0.00023 0.00007 0.00003 -0.00001 -0.00017 -0.00012 0.00002 0.00017 0.00030 0.00008 0.00002 -0.00010 -0.00012 0.00012 0.00000 -0.00015 0.00007 -0.00002 -0.00007 0.00011 0.00008 -0.00012 -0.00001 0.00006 -0.00001 0.00002 0.00006 -0.00004 -0.00001 0.00005 0.00027 -0.00011 -0.00008 -0.00012 0.00004 0.00001 -0.00015 0.00004 0.00016 0.00002 0.00001 -0.00009 0.00009 -0.00010 0.00005 -0.00007 -0.00001 0.00004 0.00004 -0.00001 0.00004 -0.00002 -0.00009 0.00005 0.00003 -0.00009 0.00005 -0.00010 0.00009 -0.00006 0.00010 -0.00004 0.00001 -0.00001 -0.00001 0.00002 0.00006 -0.00008 0.00002 -0.00018 0.00007 0.00000 -0.00001 0.00008 0.00005 -0.00004 0.00004 0.00000 -0.00002 0.00003 -0.00001 -0.00006 -0.00002 -0.00012 0.00015 0.00001 0.00002 -0.00007 0.00010 -0.00003 -0.00004 0.00009 -0.00005 0.00002 0.00000 -0.00009 0.00000 0.00007 0.00000 -0.00006 -0.00008 -0.00092 -0.00051 -0.00079 -0.00091 -0.00049 -0.00077 0.00049 0.00054 0.00053 0.00043 0.00048 0.00047 0.00193 0.00181 0.00178 0.00176 0.00163 0.00160 0.00097 0.00083 0.00101 0.00069 0.00056 0.00074 0.00098 0.00085 0.00103 -0.00109 -0.00100 -0.00095 -0.00093 -0.00083 -0.00079 -0.00073 -0.00063 -0.00059 -0.00022 -0.00006 -0.00018 -0.00039 -0.00023 -0.00035 -0.00070 -0.00054 -0.00066 -0.00092 -0.00081 -0.00105 -0.00095 -0.00071 -0.00060 0.00041 0.00006 0.00046 0.00018 -0.00017 0.00024 0.00049 0.00014 0.00054 -0.00044 -0.00035 -0.00045 -0.00036 -0.00027 -0.00037 -0.00067 -0.00057 -0.00068 -0.00152 -0.00150 -0.00135 -0.00110 -0.00108 -0.00094 -0.00140 -0.00139 -0.00124 0.00056 0.00053 0.00044 0.00054 0.00051 0.00042 0.00053 0.00050 0.00041 -0.00019 -0.00009 -0.00011 -0.00026 -0.00017 -0.00019 -0.00014 -0.00005 -0.00006 0.00015 0.00016 0.00009 0.00005 0.00007 -0.00001 0.00014 0.00015 0.00008 -0.00005 0.00006 -0.00015 -0.00004 -0.00008 -0.00011 0.00002 -0.00001 0.00089 0.00077 0.00087 0.00075 0.00083 0.00071 0.00013 0.00012 0.00011 0.00001 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00001 -0.00002 0.00012 0.00009 0.00029 0.00037 0.00028 0.00041 0.00049 0.00039 0.00046 0.00054 0.00045 0.00001 0.00003 0.00005 0.00006 0.00004 -0.00008 0.00007 -0.00005 -0.00039 -0.00024 -0.00029 -0.00042 -0.00028 -0.00033 -0.00032 -0.00018 -0.00023 -0.00004 0.00008 -0.00006 0.00006 -0.00024 -0.00028 -0.00029 -0.00029 -0.00032 -0.00034 -0.00041 -0.00045 -0.00046 -0.00017 -0.00016 -0.00022 -0.00016 -0.00014 -0.00020 -0.00003 -0.00002 -0.00008 2.66466 1.86937 2.81043 2.92413 2.80008 2.91541 3.06589 2.93082 3.00180 2.96918 2.91587 2.09439 2.89978 2.07389 3.02074 2.09546 2.09105 2.92965 2.09288 2.09834 2.93198 2.09438 2.08864 2.76187 2.66683 2.96551 2.09013 2.09192 2.09272 2.10435 2.93157 2.09319 2.09300 2.09878 2.09268 2.66567 2.91668 2.12113 2.09270 2.67031 2.06753 2.67079 2.07277 2.93249 2.09697 2.09895 2.66566 2.07433 2.92307 2.92313 2.09451 2.08767 2.09427 2.09051 2.09051 2.09406 2.09187 1.93095 1.75335 2.06902 1.95339 1.79141 1.94213 1.79436 1.95179 1.99572 1.97290 1.67305 1.99520 1.89835 2.14546 1.90536 1.83598 1.92495 2.38348 1.63495 1.89603 1.84514 1.63608 2.02523 1.89556 1.92023 1.84787 1.91483 1.85083 1.95793 1.95438 1.87041 1.92918 1.89578 1.85110 1.90433 1.92066 1.95210 1.92205 1.89588 1.86852 2.14496 2.07714 2.05957 1.72209 2.01597 1.96933 1.95755 1.90535 1.88816 2.02315 1.89565 1.90331 1.88909 1.87992 1.86678 1.94934 1.91205 1.91095 1.90671 1.91936 1.86343 1.94448 1.90977 1.92159 1.90493 1.91763 1.86360 2.13008 2.07155 2.07626 1.95509 1.95527 1.87943 1.89662 1.91961 1.85510 2.12637 2.10756 2.04920 2.13777 2.07001 2.07523 2.01158 1.89729 1.88923 1.89894 1.90450 1.85615 2.03286 2.14770 2.10261 2.06801 2.10240 2.11263 1.95441 1.92222 1.87147 1.93193 1.88142 1.90021 1.94755 1.93471 1.93371 1.88801 1.87664 1.88068 1.94190 1.93522 1.94249 1.87910 1.88295 1.87945 3.13873 -0.00919 -0.91134 2.71246 0.97800 1.22112 -1.43826 3.11047 -0.29526 -2.42561 1.82904 -2.50718 1.64565 -0.38289 1.16912 -0.96748 -3.00123 -3.08579 1.06079 -0.97295 -1.00039 3.00971 0.96397 -3.09050 0.91960 -1.12614 1.07593 -1.19715 3.04029 -0.00885 -2.08683 2.17766 2.07453 -0.00345 -2.02214 -1.93815 2.26706 0.24836 -0.87854 -3.05952 1.20071 -2.87065 1.23155 -0.79140 1.13028 -1.05070 -3.07365 -0.32996 2.75114 1.59756 -1.60452 -2.42559 0.65551 1.76950 -1.71527 0.02273 -2.34899 0.44943 2.18742 -0.18901 2.60941 -1.93578 -0.96624 -3.07693 1.13172 -2.97717 1.19533 -0.87921 1.11498 -0.99570 -3.07025 -2.51773 1.67626 -0.50843 1.10076 -0.98843 3.11005 -0.78372 -2.87291 1.22558 0.80915 2.94298 -1.32755 2.91298 -1.23638 0.77627 -1.38011 0.75372 2.76637 0.92818 -1.18678 3.05837 3.12298 1.00802 -1.03002 -1.13611 3.03211 0.99407 0.98451 -1.12352 3.11659 3.09435 0.98632 -1.05675 -1.14770 3.02746 0.98439 -0.19919 3.05398 3.00232 -0.02769 -3.06824 0.06135 0.01582 -3.13777 -0.16955 2.86017 1.96271 -1.29076 -2.22805 0.80167 -0.98918 1.12168 -3.12355 1.12888 -3.04345 -1.00549 -3.11452 -1.00366 1.03429 0.01331 3.13416 -3.02020 0.10065 1.02365 -1.11279 -3.12205 -3.08990 1.05685 -0.95241 -1.06582 3.08093 1.07167 -3.13629 0.01145 0.01692 -3.11852 0.01375 3.13765 -3.10704 0.01686 1.09938 -3.02607 -0.96098 -3.04825 -0.89052 1.17457 -1.02992 1.12781 -3.09028 3.12191 -0.00187 -0.02625 3.13315 -1.08120 1.02437 3.11149 3.04972 -1.12789 0.95923 0.97323 3.07880 -1.11726 3.10838 -1.08394 1.00776 -1.00406 1.08681 -3.10468 1.06104 -3.13128 -1.03958 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000090 0.000019 0.008906 0.002050 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -6.576796e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 R57 1 1 2 2 2 3 3 3 3 4 4 4 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 10 11 11 12 12 12 13 13 14 15 15 15 16 16 17 17 18 18 18 19 20 21 21 21 22 22 22 23 23 23 19 54 5 11 15 4 6 7 9 5 8 24 10 25 11 26 27 12 28 29 13 30 31 14 16 14 32 33 34 35 13 36 37 38 39 17 18 40 41 19 42 20 43 21 44 45 20 46 22 23 47 48 49 50 51 52 53 1.4101 0.9892 1.4873 1.5474 1.4817 1.5428 1.6223 1.551 1.5885 1.5711 1.543 1.1084 1.5345 1.0976 1.5985 1.1089 1.1065 1.5503 1.1075 1.1104 1.5516 1.1083 1.1053 1.4615 1.4112 1.5692 1.1061 1.107 1.1074 1.1136 1.5513 1.1077 1.1076 1.1107 1.1074 1.4106 1.5435 1.1225 1.1074 1.4131 1.0941 1.4133 1.0969 1.5518 1.1097 1.1107 1.4106 1.0977 1.5468 1.5468 1.1084 1.1048 1.1082 1.1063 1.1063 1.1081 1.107 -DE/DX = 0.0|-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 = -0.0001|-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 = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 A112 19 5 5 11 4 4 4 6 6 7 3 3 3 5 5 8 2 2 2 4 4 10 3 3 3 11 11 26 3 3 3 12 12 28 4 4 4 13 13 30 3 3 14 5 5 5 14 14 32 2 2 2 6 6 34 7 7 7 13 13 36 8 8 8 12 12 38 9 9 10 2 2 2 18 18 40 9 9 19 14 14 20 15 15 15 21 21 44 1 1 16 17 17 19 18 18 18 22 22 23 21 21 21 48 48 49 21 21 21 51 51 52 1 2 2 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 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 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 18 18 18 18 18 18 19 19 19 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 23 23 23 23 23 23 54 11 15 15 6 7 9 7 9 9 5 8 24 8 24 24 4 10 25 10 25 25 11 26 27 26 27 27 12 28 29 28 29 29 13 30 31 30 31 31 14 16 16 14 32 33 32 33 33 6 34 35 34 35 35 13 36 37 36 37 37 12 38 39 38 39 39 10 17 17 18 40 41 40 41 41 19 42 42 20 43 43 21 44 45 44 45 45 16 20 20 19 46 46 22 23 47 23 47 47 48 49 50 49 50 50 51 52 53 52 53 53 110.6377 100.4752 118.5377 111.9144 102.6397 111.2732 102.8304 111.8176 114.3385 113.0436 95.8595 114.3311 108.7721 122.9128 109.1652 105.1923 110.2917 136.5732 93.6826 108.6329 105.709 93.7231 116.0326 108.6065 110.0268 105.8822 109.7049 106.0448 112.1895 111.9739 107.1679 110.538 108.6137 106.0554 109.1166 110.0468 111.8438 110.1255 108.6246 107.0546 122.8989 119.0116 118.002 98.6532 115.5125 112.8389 112.1662 109.166 108.1831 115.9263 108.6106 109.0424 108.2356 107.7112 106.9638 111.6843 109.5582 109.4863 109.2501 109.9717 106.7646 111.4082 109.4222 110.0966 109.146 109.8771 106.7735 122.0428 118.696 118.9585 112.0242 112.0237 107.6869 108.6629 109.9877 106.2889 121.8324 120.7549 117.4093 122.4814 118.6075 118.9007 115.2653 108.7025 108.2452 108.8017 109.1151 106.3465 116.4762 123.0519 120.4709 118.4895 120.4572 121.0455 111.9831 110.1358 107.2342 110.6826 107.7966 108.8727 111.5904 110.8451 110.7951 108.1772 107.5185 107.758 111.2612 110.8799 111.3015 107.6649 107.8812 107.6851 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0001|-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 = 0.0001|-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 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 D156 D157 D158 D159 D160 D161 D162 D163 D164 D165 D166 D167 D168 D169 D170 D171 D172 D173 D174 D175 D176 D177 D178 D179 D180 D181 54 54 11 11 11 15 15 15 5 5 5 15 15 15 5 5 5 11 11 11 6 6 6 7 7 7 9 9 9 4 4 4 7 7 7 9 9 9 4 4 4 6 6 6 9 9 9 4 4 6 6 7 7 3 3 3 8 8 8 24 24 24 3 3 3 5 5 5 24 24 24 2 2 2 4 4 4 25 25 25 3 3 3 26 26 26 27 27 27 3 3 3 28 28 28 29 29 29 4 4 4 30 30 30 31 31 31 3 3 16 16 3 3 14 14 5 5 32 32 33 33 7 7 7 36 36 36 37 37 37 9 9 10 10 2 2 2 40 40 40 41 41 41 9 9 42 42 14 14 43 43 15 15 15 44 44 44 45 45 45 1 1 16 16 18 18 18 23 23 23 47 47 47 18 18 18 22 22 22 47 47 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 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 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 18 18 19 19 19 19 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 19 19 5 5 5 5 5 5 11 11 11 11 11 11 15 15 15 15 15 15 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 5 5 5 5 5 5 5 5 5 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 16 16 16 16 14 14 14 14 14 14 13 13 13 13 13 13 13 13 13 17 17 17 17 18 18 18 18 18 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 21 21 21 21 21 20 20 20 20 22 22 22 22 22 22 22 22 22 23 23 23 23 23 23 23 23 16 20 4 10 25 4 10 25 6 34 35 6 34 35 18 40 41 18 40 41 5 8 24 5 8 24 5 8 24 11 26 27 11 26 27 11 26 27 12 28 29 12 28 29 12 28 29 14 16 14 16 14 16 2 10 25 2 10 25 2 10 25 13 30 31 13 30 31 13 30 31 14 32 33 14 32 33 14 32 33 2 34 35 2 34 35 2 34 35 13 36 37 13 36 37 13 36 37 12 38 39 12 38 39 12 38 39 10 17 10 17 19 42 19 42 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178.9488 57.7648 -59.0051 -65.0864 173.7296 56.9597 56.3996 -64.3825 178.5624 177.2902 56.5081 -60.547 -65.766 173.4519 56.3968 -11.4099 174.9768 172.0291 -1.5842 -175.7931 3.5212 0.9053 -179.7804 -9.7653 163.8318 112.405 -73.9979 -127.7052 45.8919 -56.6833 64.2605 -178.9727 64.6794 -174.3768 -57.61 -178.4498 -57.5059 59.2608 0.7621 179.5753 -173.0513 5.7619 58.6338 -63.7796 -178.8962 -177.0618 60.5248 -54.5918 -61.0935 176.4932 61.3765 -179.697 0.6544 0.9668 -178.6818 0.7856 179.7785 -178.0243 0.9687 63.0119 -173.3674 -55.0433 -174.6278 -51.0072 67.317 -58.9917 64.629 -177.0469 178.8748 -0.112 -1.5005 179.5127 -61.9342 58.708 178.2923 174.7529 -64.6048 54.9794 55.7856 176.4278 -63.9879 178.1071 -62.0962 57.7528 -57.5192 62.2776 -177.8734 60.7952 -179.4081 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 282.2307999999998 AuxInfo=1/0/N:22,23,13,12,8,17,20,18,7,6,15,11,10,16,21,14,19,4,9,5,3,2,1/E:(1,2)/CRV:6.3,7.3,14.3,16.3,17.3,19.3/rA:54ONCCCCCCC3CCCCC3CC3C3CC3C3CCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s2s4;s3;s3;s4;s3;s5;s2s6;s7;s8s12;s9s10;s2;s9;s14;s15;s1s16;s17s19;s18;s21;s21;s4;s5;s6;s6;s7;s7;s8;s8;s10;s10;s11;s11;s12;s12;s13;s13;s15;s15;s16;s17;s18;s18;s20;s21;s22;s22;s22;s23;s23;s23;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4079103 0.1726894 0.1475608 -9.91186 -9.90416 -9.89894 -9.89872 -9.89788 -9.89622 -9.89542 -9.89523 -9.89167 -9.88108 -9.88058 -9.88036 -9.87725 -9.87630 -9.87455 -9.87358 -9.86542 -9.86185 -0.98830 -0.85070 -0.78691 -0.75611 -0.72502 -0.71573 -0.70009 -0.67646 -0.66676 -0.65043 -0.64345 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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 54 H 1S 2S 1 0.3852 0.3104 0.6767 0.8382 -144.2682 -128.7939 -142.2996 9.5454 2.2676 4.6461 -5.8143 9.6600 -3.8457 9.5454 2.2676 4.6461 71.9258 47.6855 -9.7241 65.4294 39.8836 16.7105 13.1218 -4.6120 1.0500 8.7937 -7155.5080 -2423.6486 -1226.2515 392.3695 70.5531 262.8547 12.9728 8.4228 -5.1787 -1367.7379 -1449.5219 -642.2141 12.8883 21.1806 18.9452 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 282.2307999999998 AuxInfo=1/0/N:22,23,13,12,8,17,20,18,7,6,15,11,10,16,21,14,19,4,9,5,3,2,1/E:(1,2)/CRV:6.3,7.3,14.3,16.3,17.3,19.3/rA:54ONCCCCCCC3CCCCC3CC3C3CC3C3CCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s2s4;s3;s3;s4;s3;s5;s2s6;s7;s8s12;s9s10;s2;s9;s14;s15;s1s16;s17s19;s18;s21;s21;s4;s5;s6;s6;s7;s7;s8;s8;s10;s10;s11;s11;s12;s12;s13;s13;s15;s15;s16;s17;s18;s18;s20;s21;s22;s22;s22;s23;s23;s23;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4159757 0.1634285 0.1416652 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= 278 279 280 281 282 MxSgAt= 54 MxSgA2= 54. 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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= 20100 NPrTT= 100257 LenC2= 17909 LenP2D= 56245. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 292 RedAO= T EigKep= 4.48D-04 NBF= 292 NBsUse= 292 1.00D-06 EigRej= -1.00D+00 NBFU= 292 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= 278 278 279 280 280 MxSgAt= 54 MxSgA2= 54. 1 Closed 1 0 1 -946.892356772532 -947.041756497003 -0.149399724471 -947.375776001646 -0.334019504643 -947.375822178816 -0.000046177171 -947.391527074563 -0.015704895747 -947.392434651138 -0.000907576575 -947.392476036926 -0.000041385788 -947.392482700018 -0.000006663092 -947.392155386143 0.000327313875 -947.392156239047 -0.000000852904 -947.392156120598 0.000000118449 -947.392156771987 -0.000000651389 -947.392156795582 -0.000000023595 -947.392156796249 -0.000000000667 -947.392156796410 -0.000000000161 -947.392156796467 -0.000000000057 -947.392156796443 0.000000000024 -947.392156796 17 9.434993752723e+02 -6.389249428118e+03 2.404879720584e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=927855301. IVT= 278538 IEndB= 278538 NGot= 2818572288 MDV= 1903293720 LenX= 1903293720 LenY= 1903208015 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 42778 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.51548780e-01 1.22104214e-01 2.66240965e-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 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.027071362 -0.009931241 -0.016715659 -0.037169905 -0.003969834 0.004848882 0.001399529 -0.001172759 -0.003040626 -0.001805950 0.006820081 0.013175098 0.039958359 0.005812818 -0.032439599 -0.014776659 0.009671967 0.007654191 0.005257754 0.004711866 -0.001700435 -0.000997772 0.002202888 -0.000709722 -0.016490953 -0.001408986 0.002704861 -0.009267118 0.004547914 0.016386230 0.018156134 0.005724342 -0.000501940 0.003150548 -0.000378355 -0.000070231 -0.001027074 -0.001620073 0.002754898 -0.014259823 -0.015236697 0.001130011 -0.010972061 -0.001164016 0.001912158 -0.000424021 -0.006283181 -0.002039485 -0.001717820 -0.004584267 -0.002310420 -0.005622733 0.003348060 -0.002222744 -0.016305686 0.000684409 0.006813559 -0.000018867 0.010328314 0.005672834 -0.006040883 -0.000956551 -0.001102799 -0.000113724 0.004841758 -0.006454612 0.002336848 -0.001685463 0.003873046 -0.005543761 -0.003493227 -0.006075056 0.035055204 -0.008409168 -0.009321752 0.001017347 -0.006244312 -0.002513038 0.001531863 0.004569187 -0.002107789 0.006474427 0.001094517 -0.005811175 -0.006352361 -0.003561053 -0.003562896 -0.006665311 -0.000389225 0.004244210 0.002895079 0.008405774 0.000109979 0.000240376 0.003200015 0.010767614 -0.001904896 0.007069593 -0.000217846 -0.001953193 0.001519848 -0.007246707 -0.002336214 -0.009223634 0.003905767 0.004161924 0.006245230 0.001618927 0.005154545 -0.005698059 -0.000316703 -0.004021067 -0.007503934 -0.001836121 0.002412613 -0.001752940 0.007090675 0.004064780 -0.014244577 0.007215756 -0.005275256 -0.000304383 -0.005313959 0.003713777 -0.003994566 -0.002325416 -0.004258299 0.003364748 0.003400016 0.007609036 0.000304964 0.003881656 -0.007339092 -0.002834041 0.002883640 0.005424131 0.006782061 0.001309166 0.007460577 -0.000548629 -0.003854251 0.003034610 -0.004127427 -0.004639170 -0.005500467 -0.004715163 0.002724709 -0.003630016 0.006129218 -0.002086013 -0.002274152 0.005974524 -0.002664911 -0.006706660 -0.002710242 0.003583575 0.003869673 0.002105806 0.007118055 0.009321299 0.012686100 0.002421561 0.039958359 0.008570282 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -947.425211592995 -947.425262570829 -0.000050977833 -947.425051852685 0.000210718144 -947.425048445874 0.000003406811 -947.425053383674 -0.000004937800 -947.425053393798 -0.000000010124 -947.425053474445 -0.000000080647 -947.425053476198 -0.000000001754 -947.425053476357 -0.000000000159 -947.425053476387 -0.000000000030 -947.425053476412 -0.000000000025 -947.425053476 11 9.423465274298e+02 -6.341754015125e+03 2.381862985126e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=927855301. IVT= 278538 IEndB= 278538 NGot= 2818572288 MDV= 1903293720 LenX= 1903293720 LenY= 1903208015 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 42778 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.788918 -13.981458 -9.962757 -9.918464 -9.916024 -9.914465 -9.909273 -9.906234 -9.905090 -9.904737 -9.902795 -9.899759 -9.898703 -9.894875 -9.886044 -9.885831 -9.884269 -9.883566 -9.882432 -9.880855 -9.880060 -9.871133 -9.868876 -0.965388 -0.836103 -0.783621 -0.751306 -0.719610 -0.711179 -0.695890 -0.672599 -0.663667 -0.645218 -0.638293 -0.618311 -0.600693 -0.579312 -0.557932 -0.550168 -0.545412 -0.526853 -0.514983 -0.498066 -0.493383 -0.472706 -0.452277 -0.431294 -0.422972 -0.419765 -0.411745 -0.406055 -0.398779 -0.393130 -0.386899 -0.385423 -0.370358 -0.367498 -0.362928 -0.360049 -0.351674 -0.348670 -0.344454 -0.335242 -0.329620 -0.324857 -0.323907 -0.321014 -0.312981 -0.308212 -0.303948 -0.300943 -0.294579 -0.291195 -0.286626 -0.279141 -0.274282 -0.270336 -0.266432 -0.264124 -0.261587 -0.256017 -0.250952 -0.231189 -0.215686 -0.187894 -0.150945 -0.036209 -0.024615 0.034330 0.057202 0.077593 0.080208 0.084737 0.089953 0.091223 0.100165 0.101162 0.107286 0.109045 0.119134 0.120268 0.124792 0.130141 0.132494 0.133862 0.138675 0.140021 0.143241 0.147856 0.151411 0.152354 0.161328 0.165692 0.167777 0.171650 0.174470 0.176755 0.177784 0.186071 0.188883 0.190662 0.194036 0.197699 0.199133 0.206983 0.207420 0.210709 0.216585 0.218668 0.220298 0.229095 0.229712 0.234834 0.237225 0.239317 0.247015 0.250763 0.259152 0.264185 0.274273 0.277043 0.280715 0.286854 0.293486 0.295657 0.300512 0.311934 0.314497 0.321931 0.323323 0.323644 0.329587 0.337064 0.341502 0.342562 0.357181 0.361096 0.363991 0.368844 0.369369 0.374837 0.382479 0.386312 0.393793 0.397149 0.402924 0.410379 0.412536 0.418247 0.423908 0.430886 0.432879 0.438521 0.443104 0.449684 0.456770 0.464320 0.475731 0.479914 0.486043 0.490739 0.493053 0.503036 0.510210 0.520057 0.524005 0.532137 0.538002 0.549471 0.560132 0.569054 0.583742 0.596881 0.603770 0.611584 0.617318 0.628241 0.655012 0.661190 0.670240 0.688575 0.708622 0.719122 0.721834 0.736070 0.756528 0.774219 0.777266 0.793164 0.805921 0.830753 0.846630 0.857076 0.880454 0.885141 0.891758 0.912938 0.919107 0.932221 0.938602 0.957239 0.970728 0.973236 0.974864 0.984590 0.991228 1.007333 1.025462 1.030675 1.037374 1.056886 1.059243 1.068005 1.078809 1.097032 1.112050 1.115464 1.122225 1.129632 1.141308 1.144777 1.146146 1.152217 1.158939 1.163125 1.178971 1.194308 1.198981 1.206085 1.218011 1.231563 1.243142 1.256080 1.268854 1.281588 1.323972 1.339682 1.361658 1.372186 1.415941 1.434655 1.452937 1.468970 1.498079 1.503039 1.556030 1.604157 1.700228 1.739824 22.355689 22.506481 22.516753 22.560480 22.582396 22.597101 22.615111 22.628323 22.646332 22.656320 22.664707 22.673286 22.687228 22.693113 22.704565 22.710401 22.717972 22.726170 22.757906 22.786467 22.801250 31.627358 41.524447 29.117002 22.048590 15.956528 15.959397 15.958908 15.955664 15.955403 15.957824 15.954404 15.954967 15.954369 15.958122 15.956269 15.952636 15.956899 15.959992 15.958413 15.955591 15.958084 15.957274 15.956874 15.957148 15.957192 2.581425 1.549586 1.477417 1.450421 1.342916 1.425789 1.402819 1.526131 1.551126 1.473929 1.565613 1.537085 1.336936 1.361854 1.473623 1.415278 1.459672 1.611726 1.372476 1.260540 1.335968 1.311035 1.372802 1.187855 1.172512 1.115108 1.187282 1.170782 1.002524 1.044400 1.047168 1.152695 1.115545 1.169512 1.159289 1.187491 1.163290 1.322352 1.202877 1.163592 1.413603 1.111738 1.493425 1.212817 1.265781 1.283612 1.312132 1.254073 1.428717 1.318281 1.435665 1.244165 1.417419 1.298743 1.324438 1.234493 1.250016 1.354347 1.420176 1.452626 1.264560 1.621371 1.743075 1.427211 1.600890 1.468971 1.411224 1.170388 1.175846 1.221487 1.483423 1.215816 1.292789 1.244753 1.215650 1.206642 1.195057 1.135911 1.216096 1.112520 1.354221 1.335898 1.191855 1.202248 1.187916 1.197609 1.138200 1.350138 1.562820 1.239791 1.287556 1.252339 1.213913 1.240381 1.214007 1.381707 1.538805 1.221244 1.271433 1.351352 1.252654 1.279308 1.393501 1.269068 1.319517 1.304040 1.342467 1.469442 1.368917 1.411882 1.439134 1.424065 1.416691 1.443346 1.445555 1.559604 1.656783 1.390838 1.599299 1.386136 1.561660 1.470933 1.517785 1.611405 1.332398 1.406204 1.490365 1.622111 1.786747 1.634666 1.610858 1.534321 1.952071 1.548914 1.750731 1.706182 1.628492 1.942576 1.937513 1.880457 2.005460 1.879379 2.009571 2.271499 2.094864 2.073584 1.865076 2.036075 2.187808 2.354117 1.914198 2.098423 2.451764 2.032094 2.334522 2.089077 2.216914 1.976379 2.403994 2.064722 1.966503 1.928297 2.156666 1.919871 1.957151 2.021002 2.189329 2.102936 1.924802 2.102028 2.357664 2.519887 2.037354 2.617129 1.755965 1.988946 2.269542 2.273105 2.087045 2.489320 2.370036 2.018046 2.281001 2.075687 2.270591 2.205879 2.184505 2.462806 2.504415 2.677652 2.755118 2.851095 2.849464 2.825625 2.768549 2.816370 2.901739 2.860591 2.969347 2.864847 3.063044 3.013321 2.954144 2.964512 2.957078 2.841120 2.846145 2.644354 2.943552 2.790314 2.695224 2.936796 2.756142 2.810363 2.706562 2.648296 2.678724 2.739398 2.764089 2.734178 2.800952 2.720614 2.684742 2.793900 2.775672 2.802924 2.777574 2.889973 2.824447 2.870752 2.737090 2.702431 3.070071 2.943937 2.944358 2.904302 2.966516 2.903566 2.914751 2.922556 3.054155 3.041843 3.196870 3.438923 4.114999 4.975099 57.409154 57.414975 57.417688 57.409604 57.405076 57.408947 57.406029 57.410769 57.402667 57.400979 57.401905 57.387647 57.372249 57.388281 57.387750 57.390098 57.394765 57.401709 57.390958 57.405440 57.385298 80.068775 105.845451 9.423465274298D+02 PT6282.500S 2017-08-29T09:00:59.000+02:00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 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|54 H 1S|2S 1.13223 0.85950 0.94627 0.88176 1.08305 1.12710 1.27635 0.30920 0.31579 0.48685 1.15941 0.83068 0.82383 0.83432 0.93326 1.11991 0.95414 0.06562 0.27990 0.12940 1.17440 0.81374 0.71723 0.59021 0.86937 0.83771 0.85071 -0.03152 -0.02461 -0.04799 1.17425 0.81392 0.71373 0.62339 0.88064 0.89557 0.86714 0.09232 0.08154 0.02069 1.17413 0.81390 0.71219 0.58650 0.85340 0.87333 0.92561 0.08310 -0.03053 0.03868 1.17436 0.81405 0.72025 0.68677 0.82812 0.93299 0.86748 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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 1 O 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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 1.13231 0.85944 0.94838 0.90017 1.04463 1.13751 1.27065 0.30455 0.34483 0.49655 1.15951 0.83062 0.83008 0.84686 0.92422 1.09035 0.95294 0.05025 0.25425 0.16068 1.17444 0.81372 0.71569 0.60175 0.86474 0.83169 0.84284 -0.02613 0.01016 -0.04208 1.17429 0.81393 0.71339 0.61861 0.87582 0.88698 0.86200 0.10159 0.08362 0.01899 1.17429 0.81384 0.71123 0.65107 0.82961 0.86491 0.91079 0.07125 -0.01564 0.05263 1.17438 0.81404 0.71818 0.69234 0.82943 0.92658 0.86150 0.11400 0.27645 0.17785 1.17430 0.81411 0.72128 0.67706 0.90024 0.87898 0.87857 0.17683 0.18193 0.14477 1.17427 0.81413 0.71901 0.65519 0.89809 0.89136 0.87600 0.15536 0.13714 0.14228 1.17446 0.81374 0.74662 0.47046 0.89363 0.86194 0.79101 -0.06201 -0.04967 0.05679 1.17428 0.81403 0.71776 0.71366 0.84438 0.90333 0.91511 0.13495 0.19018 0.22536 1.17443 0.81410 0.72983 0.65170 0.84132 0.86979 0.87349 0.10784 0.14718 0.16463 1.17429 0.81423 0.72130 0.63972 0.88220 0.92239 0.85058 0.14187 0.17857 0.06520 1.17431 0.81422 0.72191 0.63611 0.86939 0.87898 0.89962 0.09939 0.15074 0.16168 1.17442 0.81382 0.74744 0.44737 0.87085 0.88514 0.80547 -0.02877 -0.09804 0.08420 1.17434 0.81412 0.73065 0.64960 0.84439 0.88140 0.90021 0.11929 0.17175 0.15064 1.17429 0.81396 0.74335 0.58330 0.91622 0.89369 0.83724 0.19718 0.16747 0.25971 1.17437 0.81400 0.75009 0.56024 0.90207 0.90164 0.81415 0.08785 0.16424 0.23147 1.17432 0.81414 0.72408 0.64627 0.90084 0.87208 0.87936 0.15419 0.07678 0.15215 1.17446 0.81395 0.77314 0.33399 0.75823 0.93355 0.83562 0.01003 -0.01511 0.11723 1.17431 0.81411 0.74124 0.55668 0.90690 0.89214 0.83920 0.14299 0.15450 0.20149 1.17434 0.81420 0.72584 0.53638 0.88633 0.86062 0.85871 0.07389 0.06357 0.00525 1.17427 0.81432 0.72515 0.69477 0.88874 0.91294 0.89793 0.19345 0.23119 0.19558 1.17428 0.81430 0.72496 0.70014 0.90616 0.89935 0.89078 0.21930 0.20258 0.18555 0.51917 0.25419 0.52527 0.21689 0.51442 0.25646 0.51417 0.24410 0.51654 0.28285 0.51352 0.28359 0.51498 0.29240 0.51534 0.25578 0.51492 0.25913 0.51040 0.26032 0.51541 0.26508 0.51500 0.30128 0.51346 0.26771 0.51495 0.29480 0.51397 0.30056 0.51501 0.28362 0.51301 0.31352 0.51718 0.26928 0.51360 0.23071 0.51702 0.24713 0.51568 0.28424 0.51227 0.29766 0.51350 0.26677 0.51457 0.26127 0.51299 0.25835 0.51037 0.29085 0.51130 0.27944 0.51130 0.27691 0.51025 0.28850 0.51163 0.28017 0.48560 0.16161 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 O N C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.439026 -0.099770 0.213183 -0.149212 -0.063973 -0.584746 -0.548074 -0.462838 0.303023 -0.633048 -0.374298 -0.390348 -0.406344 0.298097 -0.436397 -0.586392 -0.400135 -0.394211 0.264907 -0.423559 0.000862 -0.728353 -0.717397 0.226645 0.257840 0.229116 0.241731 0.200608 0.202893 0.192621 0.228878 0.225949 0.229287 0.219503 0.183720 0.218835 0.190249 0.185466 0.201369 0.173478 0.213546 0.255691 0.235854 0.200077 0.190074 0.219725 0.224164 0.228656 0.198782 0.209255 0.211792 0.201251 0.208199 0.352794 0.00000 1.64129338e-01 8.72070645e-02 3.32449204e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.4172 0.2217 0.8450 0.9681 -142.6200 -129.9461 -142.5752 10.3407 1.9436 4.9278 -4.2396 8.4344 -4.1948 10.3407 1.9436 4.9278 79.4619 43.1411 -9.8730 63.3736 47.9033 17.7925 10.7206 -4.0894 1.7654 8.4003 -7495.9414 -2395.7185 -1232.6691 469.2734 48.4856 266.9912 -6.8297 -9.8223 -29.0164 -1417.7047 -1528.5614 -631.1296 3.0280 19.0018 25.1353 0 -947.4250535 3.507E-9 3.395E-5 -3.1520451,6.2707447,-3.1186996,7.6880913,1.4449842,3.6636767 C01 [X(C21H31N1O1)] 0.1641293 0.0872071 0.3324492 @ 0.000011897 -0.000000362 -0.000002619 -0.000040777 0.000010695 -0.000006488 0.000114878 -0.000105991 -0.000007563 -0.000091016 -0.000007461 0.000089389 0.000118971 0.000018644 -0.000111627 -0.000052731 0.000043552 -0.000034389 0.000006475 0.000006585 0.000004516 0.000052441 0.000018751 0.000006754 0.000064293 -0.000004291 0.000074311 -0.000080479 -0.000008008 0.000006697 -0.000038911 0.000046200 0.000034243 0.000005652 0.000002307 -0.000012670 -0.000033312 0.000018110 0.000021099 0.000039118 0.000073045 0.000085350 -0.000025773 -0.000056773 0.000033322 0.000005548 0.000011731 0.000010810 0.000072414 -0.000020040 -0.000037865 0.000007406 -0.000008674 0.000004745 -0.000025506 -0.000022513 -0.000006423 -0.000028071 0.000023103 0.000026672 -0.000015071 0.000025385 -0.000006298 0.000001079 -0.000025825 -0.000039257 0.000014557 0.000027534 -0.000010261 0.000046307 0.000031027 0.000020669 -0.000128423 -0.000076027 -0.000007047 -0.000011963 -0.000005652 0.000020368 0.000018854 0.000000406 0.000027625 -0.000003919 -0.000008751 0.000039144 0.000010532 0.000012950 0.000024209 0.000004485 0.000011315 -0.000005475 -0.000004312 -0.000012909 -0.000005590 -0.000003993 0.000002808 -0.000070216 0.000017250 0.000002310 -0.000024720 0.000006772 -0.000024369 0.000000391 0.000002989 -0.000019616 -0.000015106 -0.000020065 0.000004489 -0.000000903 -0.000007697 0.000013090 0.000027800 0.000012565 0.000037384 0.000012289 0.000002064 0.000009667 -0.000002717 -0.000005119 0.000021719 -0.000015997 0.000022936 -0.000000352 0.000000391 -0.000002096 -0.000005997 0.000008197 -0.000015505 -0.000005140 -0.000009325 -0.000017486 0.000006858 -0.000017031 0.000017679 0.000007973 -0.000011616 -0.000014309 -0.000016893 -0.000021955 0.000002952 -0.000002535 -0.000021522 0.000010897 -0.000001584 0.000018480 0.000002188 0.000006463 -0.000031006 -0.000000928 -0.000027119 0.000010118 0.000004708 -0.000014167 -0.000013445 -0.000000054 0.000013365 -0.000024059 -0.000015027 -0.000015685 -0.000033564 -0.000015364 -0.000010732 -0.000000835 282.2307999999998 AuxInfo=1/0/N:22,23,13,12,8,17,20,18,7,6,15,11,10,16,21,14,19,4,9,5,3,2,1/E:(1,2)/CRV:6.3,7.3,14.3,16.3,17.3,19.3/rA:54ONCCCCCCC3CCCCC3CC3C3CC3C3CCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s2s4;s3;s3;s4;s3;s5;s2s6;s7;s8s12;s9s10;s2;s9;s14;s15;s1s16;s17s19;s18;s21;s21;s4;s5;s6;s6;s7;s7;s8;s8;s10;s10;s11;s11;s12;s12;s13;s13;s15;s15;s16;s17;s18;s18;s20;s21;s22;s22;s22;s23;s23;s23;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2120 CBGUSER 000114199 EM64L-G09RevD.01 29-Aug-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 156 C1[X(C21H31NO)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 282.2307999999998 0 1 AuxInfo=1/0/N:22,23,13,12,8,17,20,18,7,6,15,11,10,16,21,14,19,4,9,5,3,2,1/E:(1,2)/CRV:6.3,7.3,14.3,16.3,17.3,19.3/rA:54ONCCCCCCC3CCCCC3CC3C3CC3C3CCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s2s4;s3;s3;s4;s3;s5;s2s6;s7;s8s12;s9s10;s2;s9;s14;s15;s1s16;s17s19;s18;s21;s21;s4;s5;s6;s6;s7;s7;s8;s8;s10;s10;s11;s11;s12;s12;s13;s13;s15;s15;s16;s17;s18;s18;s20;s21;s22;s22;s22;s23;s23;s23;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-24710.inp" -scrdir="/scratch/" chk=000114199-Freq.chk nprocshared=8 mem=21GB #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 000114199 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 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000279 0.000067 0.041587 0.010021 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -5.937618e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2070.1194081366 292 676 292 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 54 54 54 1.00e+00 60 F C21H31NO 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 0 282.2307999999998 AuxInfo=1/0/N:22,23,13,12,8,17,20,18,7,6,15,11,10,16,21,14,19,4,9,5,3,2,1/E:(1,2)/CRV:6.3,7.3,14.3,16.3,17.3,19.3/rA:54ONCCCCCCC3CCCCC3CC3C3CC3C3CCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s2s4;s3;s3;s4;s3;s5;s2s6;s7;s8s12;s9s10;s2;s9;s14;s15;s1s16;s17s19;s18;s21;s21;s4;s5;s6;s6;s7;s7;s8;s8;s10;s10;s11;s11;s12;s12;s13;s13;s15;s15;s16;s17;s18;s18;s20;s21;s22;s22;s22;s23;s23;s23;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4159757 0.1634284 0.1416652 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= 20100 NPrTT= 100257 LenC2= 17909 LenP2D= 56245. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 292 RedAO= T EigKep= 4.48D-04 NBF= 292 NBsUse= 292 1.00D-06 EigRej= -1.00D+00 NBFU= 292 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= 277 279 280 280 281 MxSgAt= 54 MxSgA2= 54. 1 Closed 1 0 1 -946.956945280706 -947.092212077450 -0.135266796744 -947.405575268273 -0.313363190823 -947.405628962616 -0.000053694343 -947.424320235595 -0.018691272980 -947.425224086659 -0.000903851063 -947.425264012687 -0.000039926029 -947.425272601045 -0.000008588358 -947.425172522139 0.000100078906 -947.425172626781 -0.000000104641 -947.425173190824 -0.000000564043 -947.425173638311 -0.000000447487 -947.425173666597 -0.000000028286 -947.425173667251 -0.000000000654 -947.425173667489 -0.000000000238 -947.425173667526 -0.000000000036 -947.425173667483 0.000000000043 -947.425173667 17 9.423460767898e+02 -6.341753653471e+03 2.381862994877e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=927855793. IVT= 279030 IEndB= 279030 NGot= 2818572288 MDV= 1903293228 LenX= 1903293228 LenY= 1903207523 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 42778 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 54. Will process 55 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=1111 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= 2818571452 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=927592398. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 42778 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 165 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 162 vectors produced by pass 0 Test12= 1.77D-14 1.00D-09 XBig12= 3.51D+02 9.99D+00. AX will form 162 AO Fock derivatives at one time. 162 vectors produced by pass 1 Test12= 1.77D-14 1.00D-09 XBig12= 9.87D+01 2.81D+00. 162 vectors produced by pass 2 Test12= 1.77D-14 1.00D-09 XBig12= 3.12D-01 5.03D-02. 162 vectors produced by pass 3 Test12= 1.77D-14 1.00D-09 XBig12= 9.83D-05 8.11D-04. 76 vectors produced by pass 4 Test12= 1.77D-14 1.00D-09 XBig12= 1.09D-08 9.25D-06. 3 vectors produced by pass 5 Test12= 1.77D-14 1.00D-09 XBig12= 1.46D-12 2.73D-07. 2 vectors produced by pass 6 Test12= 1.77D-14 1.00D-09 XBig12= 1.28D-15 1.90D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 729 with 165 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 230.31 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 276.053 14.117 228.183 -8.829 14.791 186.680 442.509 30.861 404.235 -37.041 43.886 333.257 (Enter /mnt/data/applications/G09/g09/l716.exe) PT5688.700S 2017-08-29T09:13:02.000+02:00 -18.78892 -13.98145 -9.96276 -9.91847 -9.91603 -9.91446 -9.90927 -9.90623 -9.90509 -9.90474 -9.90280 -9.89976 -9.89870 -9.89487 -9.88605 -9.88584 -9.88427 -9.88357 -9.88243 -9.88086 -9.88006 -9.87113 -9.86888 -0.96539 -0.83611 -0.78362 -0.75131 -0.71961 -0.71118 -0.69589 -0.67260 -0.66367 -0.64522 -0.63829 -0.61831 -0.60070 -0.57931 -0.55793 -0.55017 -0.54541 -0.52685 -0.51498 -0.49806 -0.49338 -0.47270 -0.45228 -0.43130 -0.42297 -0.41977 -0.41175 -0.40606 -0.39878 -0.39313 -0.38691 -0.38542 -0.37036 -0.36750 -0.36293 -0.36005 -0.35167 -0.34867 -0.34445 -0.33524 -0.32962 -0.32486 -0.32391 -0.32101 -0.31298 -0.30821 -0.30395 -0.30094 -0.29458 -0.29119 -0.28662 -0.27914 -0.27428 -0.27034 -0.26643 -0.26413 -0.26159 -0.25602 -0.25095 -0.23119 -0.21568 -0.18789 -0.15094 -0.03621 -0.02462 0.03433 0.05720 0.07759 0.08021 0.08474 0.08995 0.09123 0.10016 0.10116 0.10729 0.10904 0.11913 0.12026 0.12479 0.13014 0.13249 0.13386 0.13868 0.14002 0.14324 0.14786 0.15142 0.15235 0.16133 0.16569 0.16778 0.17165 0.17447 0.17676 0.17778 0.18607 0.18888 0.19066 0.19404 0.19770 0.19913 0.20698 0.20742 0.21071 0.21659 0.21867 0.22030 0.22909 0.22971 0.23484 0.23723 0.23932 0.24702 0.25076 0.25915 0.26418 0.27428 0.27704 0.28072 0.28685 0.29349 0.29564 0.30051 0.31194 0.31450 0.32193 0.32333 0.32365 0.32958 0.33707 0.34150 0.34256 0.35718 0.36110 0.36398 0.36884 0.36937 0.37484 0.38248 0.38631 0.39378 0.39715 0.40292 0.41038 0.41253 0.41825 0.42390 0.43088 0.43287 0.43853 0.44311 0.44969 0.45677 0.46432 0.47574 0.47992 0.48604 0.49073 0.49306 0.50304 0.51021 0.52005 0.52400 0.53213 0.53801 0.54946 0.56014 0.56905 0.58375 0.59687 0.60377 0.61158 0.61731 0.62824 0.65502 0.66119 0.67024 0.68856 0.70864 0.71911 0.72183 0.73604 0.75653 0.77419 0.77726 0.79314 0.80592 0.83075 0.84660 0.85707 0.88044 0.88514 0.89176 0.91292 0.91910 0.93221 0.93859 0.95723 0.97073 0.97325 0.97486 0.98459 0.99123 1.00734 1.02546 1.03067 1.03738 1.05688 1.05924 1.06800 1.07880 1.09703 1.11205 1.11546 1.12222 1.12963 1.14131 1.14477 1.14614 1.15222 1.15894 1.16312 1.17896 1.19431 1.19897 1.20609 1.21801 1.23156 1.24315 1.25608 1.26886 1.28159 1.32397 1.33968 1.36167 1.37219 1.41594 1.43465 1.45294 1.46897 1.49807 1.50303 1.55603 1.60416 1.70024 1.73982 22.35569 22.50648 22.51675 22.56048 22.58239 22.59710 22.61511 22.62832 22.64633 22.65632 22.66471 22.67328 22.68722 22.69311 22.70456 22.71040 22.71797 22.72617 22.75791 22.78647 22.80125 31.62736 41.52444 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 O N C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.439013 -0.099666 0.212843 -0.149463 -0.064114 -0.584627 -0.547814 -0.462537 0.303394 -0.633037 -0.374391 -0.390447 -0.406355 0.297847 -0.436503 -0.586368 -0.400212 -0.394100 0.264855 -0.423549 0.000809 -0.728400 -0.717381 0.226729 0.257886 0.229126 0.241730 0.200582 0.202868 0.192584 0.228844 0.225936 0.229293 0.219517 0.183762 0.218855 0.190263 0.185468 0.201366 0.173490 0.213572 0.255682 0.235864 0.200084 0.190061 0.219743 0.224151 0.228675 0.198797 0.209264 0.211797 0.201256 0.208187 0.352798 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 N C C C C C C C C C C C C C C C C C C C C C -0.086216 -0.099666 0.212843 0.077266 0.193773 -0.113770 -0.144364 -0.041110 0.303394 -0.177808 0.028888 0.018671 -0.019521 0.297847 -0.049441 -0.330687 -0.164348 -0.003955 0.264855 -0.203806 0.224960 -0.091665 -0.096141 0.00000 1.62575777e-01 1.08258887e-01 3.26900617e-01 2.76053276e+02 1.41170087e+01 2.28182763e+02 -8.82884634e+00 1.47907736e+01 1.86679868e+02 -5.9069 -0.0002 0.0003 0.0005 3.8497 11.3867 29.3681 38.6444 50.0355 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 29.1233 38.4388 49.8290 65.6466 101.0488 108.1347 122.6352 157.2364 176.9123 201.5243 208.5599 232.4652 240.7759 250.6142 277.5272 288.5054 295.3044 317.2334 326.7388 354.5076 356.2630 367.9117 382.3815 386.5636 407.0923 417.6589 435.6544 449.0473 463.9054 481.0029 493.5107 507.5514 529.0620 536.2855 565.6939 580.8551 616.7187 651.2443 678.8745 707.4183 721.1550 759.4512 767.8657 789.8006 794.9909 803.2808 831.4790 842.2429 849.4399 875.6361 893.7113 895.2385 908.8785 916.4624 918.1803 921.4440 925.3317 935.1692 949.9751 954.5812 973.5020 997.0380 1001.3087 1011.9277 1033.9165 1042.0106 1045.1080 1079.6202 1094.8911 1110.1346 1119.5626 1123.9063 1130.6094 1134.9628 1144.4549 1149.4088 1156.8321 1162.2669 1171.9349 1176.6266 1183.6739 1197.6018 1206.5642 1214.8048 1230.3813 1235.5008 1244.6233 1250.8962 1258.6727 1265.1403 1281.1978 1296.8294 1300.5373 1308.4423 1323.0019 1325.3237 1329.8823 1340.1530 1343.3707 1345.6476 1347.1414 1353.3156 1372.3166 1376.2816 1386.9172 1394.2515 1416.3550 1430.5137 1453.0277 1458.4065 1465.5863 1466.4025 1467.0803 1469.5438 1471.0659 1471.5776 1476.8490 1478.4646 1479.5996 1482.4765 1491.0125 1496.9106 1569.0531 1623.7754 1637.1093 2828.4169 2925.0180 2958.5799 2959.6523 2960.9818 2961.9995 2967.2997 2977.5173 2977.9847 2980.5764 2982.4974 2984.3600 2989.6079 3001.9570 3009.3259 3016.5973 3019.6218 3022.4836 3024.3812 3037.3633 3038.5921 3046.5546 3048.2043 3051.5580 3058.7626 3063.9983 3075.7157 3109.4047 3133.1701 3155.8235 3582.6625 3.2769 3.5906 3.0650 4.6389 3.7152 3.7632 3.1218 2.9484 2.6691 1.0629 2.6694 2.9276 1.6174 2.2692 2.5077 2.5648 2.3033 2.4250 2.4246 2.0584 1.1709 2.8647 2.5409 3.0397 2.4643 2.5764 3.2257 3.2783 3.2908 4.0738 3.4887 2.4068 3.1945 2.6416 3.3524 3.0835 3.1592 3.0489 5.3613 4.3060 3.7421 2.1065 2.4708 1.8948 1.4120 2.5645 2.2397 2.4685 2.0775 2.1849 1.6808 2.3483 2.0077 1.4689 1.5000 1.5154 2.3085 1.9080 1.4040 2.0031 2.6579 2.2437 2.1299 1.9744 1.9481 3.0881 2.1136 1.4895 1.9184 2.1227 1.8963 1.6360 2.1673 1.5003 2.0217 1.4619 1.7539 1.7696 1.7457 1.5400 1.6459 2.6272 1.4060 1.4809 2.1563 1.4915 1.7283 1.3861 1.4416 1.3790 1.5185 1.4121 1.4372 1.3369 1.4022 1.2994 1.3323 1.4253 1.4082 1.4403 3.6391 1.5030 1.3395 1.2433 1.1961 1.2205 1.2619 2.9533 1.0836 1.1237 1.3592 1.0813 1.0617 1.2769 1.0665 1.1065 1.0629 1.4239 1.0961 1.0629 1.0727 1.0653 5.5541 4.3505 1.1799 1.0710 1.0687 1.0537 1.0626 1.0396 1.0620 1.0397 1.0627 1.0664 1.0644 1.0751 1.0602 1.0845 1.0879 1.0931 1.0977 1.0858 1.0924 1.0959 1.1025 1.1022 1.1000 1.1011 1.0989 1.0991 1.0984 1.0979 1.0871 1.0965 1.0904 1.0660 0.0016 0.0031 0.0045 0.0118 0.0224 0.0259 0.0277 0.0429 0.0492 0.0254 0.0684 0.0932 0.0552 0.0840 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