Gaussian 09 GINC-KIMIK2025 CBGUSER 000187761 EM64L-G09RevD.01 11-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 282.2307999999998 0 1 AuxInfo=1/0/N:21,22,23,16,13,12,8,17,19,7,6,11,10,15,14,18,4,9,5,20,3,2,1/E:(1,2,3)/CRV:8.3,9.3,14.3,15.3,16.3,18.3/rA:54ONCCCCCCC3CCCCC3C3CC3C3C3CCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s2s4;s3;s3;s4;s3;s5;s2s6;s7;s8s12;s9s10;s9;s2;s14;s1s15;s17s18;s1;s20;s20;s20;s4;s5;s6;s6;s7;s7;s8;s8;s10;s10;s11;s11;s12;s12;s13;s13;s15;s16;s16;s16;s17;s19;s21;s21;s21;s22;s22;s22;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-15603.inp" -scrdir="/scratch/" chk=000187761.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000187761 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 16 16 16 17 17 18 19 20 20 20 21 21 21 22 22 22 23 23 23 18 20 5 11 16 4 6 7 9 5 8 24 10 25 11 26 27 12 28 29 13 30 31 14 15 14 32 33 34 35 13 36 37 38 39 17 18 40 41 42 43 19 44 19 45 21 22 23 46 47 48 49 50 51 52 53 54 1.3872 1.4732 1.4927 1.5482 1.4873 1.5414 1.5842 1.5384 1.5609 1.5736 1.5337 1.1194 1.5237 1.1712 1.587 1.102 1.1034 1.537 1.1052 1.1077 1.5385 1.1054 1.1053 1.4469 1.3896 1.5491 1.1004 1.1024 1.1042 1.1091 1.5366 1.108 1.1053 1.1066 1.1055 1.3915 1.4085 1.0891 1.1017 1.0996 1.1028 1.4026 1.09 1.3929 1.0857 1.5277 1.5294 1.5273 1.0966 1.0945 1.0965 1.0977 1.0976 1.093 1.0968 1.0945 1.0965 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 18 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 9 9 18 2 2 2 41 41 42 14 14 19 1 1 15 17 17 18 1 1 1 21 21 22 20 20 20 46 46 47 20 20 20 49 49 50 20 20 20 52 52 53 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 16 16 16 16 16 16 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 20 11 16 16 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 15 15 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 40 41 42 43 42 43 43 19 44 44 15 19 19 18 45 45 21 22 23 22 23 23 46 47 48 47 48 48 49 50 51 50 51 51 52 53 54 53 54 54 118.8783 99.8162 113.1074 112.4763 102.7952 111.2434 103.7718 111.192 115.4097 111.7815 94.8603 113.8821 111.5478 121.6286 110.8102 104.1512 101.4588 142.0788 97.4334 106.7271 115.1242 93.0935 116.4839 109.4698 108.7712 106.6444 109.0225 105.9392 111.3838 110.8018 109.1423 110.1147 109.1871 106.053 108.9859 109.5802 112.7918 110.5014 108.828 106.129 122.6528 118.8657 118.4168 98.4392 115.1313 113.2917 112.553 111.0896 106.3813 118.1345 110.6948 103.9662 107.6356 108.4335 107.4785 111.853 109.5132 109.65 109.4774 109.8795 106.3126 111.2591 109.9781 109.7106 109.8726 109.8349 106.0521 122.1277 119.8042 117.8696 120.2066 121.1303 118.6622 108.8881 115.5468 108.2498 108.4946 107.1639 108.1913 121.367 119.8649 118.7639 118.4205 119.5458 121.7908 118.319 121.062 120.5912 109.5829 100.257 109.6452 112.3802 111.9538 112.3763 111.8085 111.4141 111.0316 107.5564 107.1116 107.6995 110.9375 110.9654 111.6378 106.3505 108.368 108.3868 111.009 111.4482 111.8683 107.6679 107.1016 107.5214 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 20 20 18 18 18 11 11 11 16 16 16 5 5 5 16 16 16 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 15 15 3 3 14 14 5 5 32 32 33 33 7 7 7 36 36 36 37 37 37 9 9 10 10 9 9 40 40 14 14 44 44 1 1 15 15 1 1 1 22 22 22 23 23 23 1 1 1 21 21 21 23 23 23 1 1 1 21 21 21 22 22 22 1 1 1 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 17 17 17 17 18 18 18 18 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 18 18 20 20 20 5 5 5 5 5 5 11 11 11 11 11 11 16 16 16 16 16 16 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 15 15 15 15 14 14 14 14 14 14 13 13 13 13 13 13 13 13 13 17 17 17 17 18 18 18 18 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 15 19 21 22 23 4 10 25 4 10 25 6 34 35 6 34 35 41 42 43 41 42 43 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 15 14 15 14 15 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 18 40 18 40 9 17 9 17 9 17 8 38 39 8 38 39 8 38 39 19 44 19 44 1 19 1 19 18 45 18 45 17 45 17 45 46 47 48 46 47 48 46 47 48 49 50 51 49 50 51 49 50 51 52 53 54 52 53 54 52 53 54 -93.5776 91.9808 61.598 179.9616 -61.6544 -64.2741 158.1627 53.3285 176.0132 38.45 -66.3842 -0.1721 -124.8701 119.9922 120.001 -4.697 -119.8347 177.347 54.9939 -66.4698 65.1909 -57.1622 -178.6259 -59.8186 172.3577 54.822 -178.8974 53.2789 -64.2568 60.7589 -67.0649 175.3994 2.4813 -118.5536 126.1192 121.596 0.5611 -114.7661 -109.7376 129.2275 13.9003 -51.3139 -174.259 69.3184 -165.2407 71.8141 -44.6084 64.1784 -58.7668 -175.1894 -17.3051 159.7219 94.3412 -88.6318 -137.2839 39.7431 106.9103 -98.7494 2.9731 -131.1135 23.2269 124.9494 -8.3446 145.9958 -112.2817 -55.3267 -176.3568 65.6554 -167.7546 71.2153 -46.7725 66.4004 -54.6297 -172.6175 -157.9339 82.2064 -40.5524 65.7394 -54.1203 -176.8791 -51.6626 -171.5223 65.719 34.0841 160.2761 -83.7372 156.6061 -77.2019 38.7848 -89.4242 36.7678 152.7545 54.4136 -67.1379 176.5694 177.7513 56.1999 -60.0928 -66.1924 172.2562 55.9635 56.6538 -65.3209 178.3984 177.1191 55.1443 -61.1364 -66.723 171.3023 55.0216 -11.6849 173.5446 171.2754 -3.4951 -174.4024 5.9445 2.7516 -176.9014 -11.9378 162.9293 109.8324 -75.3005 -130.9933 43.8738 -57.6883 64.3476 -179.3606 63.8837 -174.0804 -57.7886 -179.7127 -57.6768 58.615 1.6474 -179.1171 -173.3434 5.8921 -174.4722 -0.1618 5.1893 179.4998 0.9561 179.0461 -178.2876 -0.1977 172.5064 -5.5929 -1.7415 -179.8408 -66.7175 172.8903 52.8461 -177.2584 62.3493 -57.6949 55.1618 -65.2304 174.7254 59.1908 -58.804 -179.8283 175.478 57.4832 -63.541 -57.1669 -175.1616 63.8141 -52.0169 -172.0288 67.5587 -173.8604 66.1277 -54.2849 58.5577 -61.4542 178.1333 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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= 18003 LenP2D= 56649. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 292 RedAO= T EigKep= 3.89D-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) 0.00303 0.00370 0.00392 0.00406 0.00459 0.00526 0.00541 0.00632 0.00799 0.00946 0.01109 0.01140 0.01375 0.01402 0.01814 0.01820 0.02047 0.02097 0.02113 0.02118 0.02148 0.02178 0.02223 0.02435 0.02814 0.03201 0.03728 0.03849 0.04018 0.04101 0.04459 0.04590 0.04648 0.04792 0.04809 0.05016 0.05229 0.05359 0.05452 0.05524 0.05548 0.05580 0.05618 0.05681 0.05692 0.05706 0.05742 0.05772 0.06108 0.06320 0.06602 0.06835 0.07050 0.07249 0.07395 0.07625 0.07669 0.07891 0.08061 0.08080 0.08098 0.08206 0.08684 0.08854 0.09381 0.09920 0.09989 0.10993 0.11554 0.12033 0.12844 0.13946 0.14701 0.15683 0.15807 0.15984 0.15989 0.15995 0.15998 0.16000 0.16000 0.16000 0.16000 0.16000 0.16001 0.16038 0.16100 0.16194 0.16249 0.16844 0.17000 0.18397 0.20080 0.20486 0.21634 0.22348 0.22502 0.23543 0.23610 0.24035 0.24595 0.25152 0.25992 0.26538 0.26973 0.27370 0.27480 0.27584 0.28093 0.28479 0.28956 0.29252 0.29521 0.29670 0.29835 0.30647 0.31836 0.32100 0.32761 0.32829 0.32842 0.32969 0.33081 0.33095 0.33098 0.33129 0.33134 0.33185 0.33313 0.33382 0.33411 0.33486 0.33509 0.33666 0.33777 0.33882 0.33948 0.34000 0.34043 0.34065 0.34083 0.34249 0.34295 0.34469 0.34759 0.34855 0.34871 0.35304 0.36227 0.37220 0.41516 0.43968 0.45759 0.46240 0.47414 0.49289 RFO step: Lambda=-5.56164491D-08. 1 2 0.00122804 0.00000093 0.00000053 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 2.67860 2.87059 2.82395 2.94591 2.80338 2.90853 3.05589 2.93188 3.00072 2.95328 2.91786 2.08621 2.89661 2.09996 3.05334 2.09493 2.09022 2.92904 2.09305 2.09773 2.93302 2.09301 2.08806 2.76044 2.67089 2.97046 2.08865 2.09153 2.09307 2.08676 2.93025 2.09449 2.09306 2.09827 2.09247 2.66847 2.67726 2.06907 2.08636 2.11792 2.08749 2.67002 2.07339 2.66703 2.06828 2.91641 2.90519 2.91561 2.08769 2.08914 2.08692 2.08561 2.08558 2.08795 2.08668 2.08924 2.08683 2.08067 1.72601 1.95274 1.95223 1.77352 1.94722 1.79001 1.95535 2.01231 1.96787 1.68044 2.00082 1.91924 2.13168 1.89312 1.83239 1.85226 2.40076 1.72487 1.88483 1.87014 1.64979 2.00929 1.89649 1.92798 1.83412 1.93329 1.85348 1.95596 1.95338 1.87357 1.93041 1.89310 1.85254 1.89765 1.91773 1.96220 1.92338 1.89136 1.87136 2.14592 2.08101 2.05480 1.71052 2.01705 1.98536 1.96445 1.89364 1.88623 2.05054 1.88680 1.87936 1.88305 1.88828 1.86833 1.94605 1.91260 1.91303 1.90493 1.92028 1.86517 1.94360 1.91105 1.91957 1.90416 1.91940 1.86427 2.12950 2.07380 2.07271 2.13569 2.09585 2.05161 1.91575 1.98617 1.90144 1.89027 1.88175 1.88558 2.13485 2.06939 2.07855 2.08853 2.10122 2.08926 2.07766 2.11526 2.08939 1.91955 1.78261 1.92025 1.94663 1.94212 1.94659 1.94290 1.92008 1.92812 1.88463 1.89554 1.89122 1.92352 1.92380 1.92964 1.88773 1.89909 1.89925 1.92800 1.91890 1.94282 1.89086 1.89670 1.88525 -1.62597 1.61391 1.08122 -3.13316 -1.06409 -0.99900 2.79836 0.93530 -3.05783 0.73953 -1.12353 -0.19141 -2.32606 1.94411 1.86780 -0.26685 -2.27987 3.00374 0.88232 -1.22267 1.08539 -1.03602 -3.14101 -1.02430 2.99458 0.93526 -3.11071 0.90817 -1.15115 1.06172 -1.20258 3.02128 -0.00884 -2.05968 2.19681 2.07180 0.02096 -2.00574 -1.92943 2.30291 0.27622 -0.86872 -3.04902 1.20812 -2.84398 1.25890 -0.76714 1.13478 -1.04553 -3.07157 -0.29897 2.78329 1.61179 -1.58913 -2.39546 0.68680 1.85523 -1.73384 0.02512 -2.25740 0.43671 2.19568 -0.12589 2.56822 -1.95600 -0.96131 -3.06765 1.13290 -2.97690 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0.00005 -0.00003 -0.00004 0.00006 -0.00001 0.00015 0.00015 0.00019 0.00015 0.00015 0.00019 0.00007 0.00010 0.00010 0.00004 0.00007 0.00007 0.00006 0.00027 0.00015 0.00000 0.00022 0.00010 0.00008 0.00030 0.00018 0.00012 0.00013 0.00020 0.00012 0.00013 0.00019 0.00019 0.00020 0.00027 -0.00023 -0.00024 -0.00026 -0.00032 -0.00033 -0.00035 -0.00040 -0.00041 -0.00044 0.00007 0.00014 0.00013 0.00020 0.00021 0.00028 -0.00016 -0.00020 -0.00024 -0.00030 -0.00035 -0.00039 -0.00024 -0.00029 -0.00033 -0.00008 -0.00010 -0.00010 0.00008 0.00006 0.00006 0.00002 0.00000 0.00000 0.00000 0.00004 -0.00001 0.00004 0.00008 0.00003 0.00008 0.00012 0.00007 -0.00028 -0.00027 -0.00031 -0.00030 -0.00029 -0.00034 -0.00036 -0.00035 -0.00039 0.00009 0.00012 0.00008 0.00009 0.00012 0.00008 0.00012 0.00014 0.00011 -0.00004 0.00001 0.00000 -0.00004 0.00001 0.00000 0.00003 0.00008 0.00007 -0.00012 0.00002 -0.00019 -0.00004 0.00002 0.00004 0.00008 0.00011 0.00000 -0.00015 -0.00007 -0.00021 0.00001 -0.00014 0.00004 0.00000 0.00001 0.00002 -0.00002 -0.00001 0.00006 0.00002 0.00003 -0.00003 -0.00005 0.00010 0.00008 -0.00011 -0.00004 -0.00014 -0.00007 0.00007 0.00008 0.00009 0.00011 0.00006 0.00004 -0.00003 -0.00005 -0.00013 -0.00011 -0.00003 -0.00011 -0.00010 -0.00001 -0.00016 -0.00015 -0.00006 0.00027 0.00022 0.00026 0.00025 0.00021 0.00024 0.00031 0.00026 0.00030 -0.00025 -0.00024 -0.00027 -0.00024 -0.00023 -0.00026 -0.00025 -0.00024 -0.00027 2.67858 2.87070 2.82402 2.94597 2.80340 2.90850 3.05599 2.93188 3.00074 2.95330 2.91783 2.08622 2.89655 2.09990 3.05334 2.09496 2.09022 2.92902 2.09303 2.09774 2.93301 2.09299 2.08808 2.76044 2.67089 2.97047 2.08864 2.09154 2.09310 2.08675 2.93025 2.09448 2.09306 2.09827 2.09247 2.66848 2.67725 2.06907 2.08636 2.11792 2.08748 2.66998 2.07339 2.66704 2.06829 2.91643 2.90519 2.91562 2.08767 2.08914 2.08692 2.08560 2.08557 2.08795 2.08668 2.08923 2.08683 2.08056 1.72605 1.95272 1.95221 1.77362 1.94716 1.78990 1.95538 2.01234 1.96788 1.68045 2.00076 1.91929 2.13152 1.89318 1.83248 1.85240 2.40074 1.72490 1.88468 1.87012 1.64981 2.00937 1.89644 1.92800 1.83411 1.93329 1.85343 1.95591 1.95339 1.87357 1.93044 1.89309 1.85255 1.89765 1.91772 1.96212 1.92340 1.89138 1.87140 2.14590 2.08103 2.05481 1.71047 2.01701 1.98537 1.96445 1.89365 1.88628 2.05055 1.88681 1.87936 1.88304 1.88829 1.86830 1.94602 1.91259 1.91303 1.90492 1.92029 1.86520 1.94362 1.91103 1.91958 1.90413 1.91942 1.86428 2.12951 2.07378 2.07270 2.13570 2.09580 2.05164 1.91575 1.98619 1.90145 1.89024 1.88178 1.88557 2.13485 2.06938 2.07855 2.08873 2.10105 2.08924 2.07769 2.11529 2.08934 1.91955 1.78262 1.92019 1.94659 1.94216 1.94663 1.94295 1.92002 1.92810 1.88463 1.89560 1.89119 1.92356 1.92383 1.92957 1.88774 1.89910 1.89924 1.92801 1.91890 1.94282 1.89085 1.89668 1.88527 -1.62469 1.61511 1.08187 -3.13256 -1.06346 -0.99906 2.79841 0.93528 -3.05787 0.73959 -1.12354 -0.19125 -2.32591 1.94430 1.86796 -0.26670 -2.27968 3.00381 0.88242 -1.22257 1.08543 -1.03595 -3.14094 -1.02424 2.99486 0.93541 -3.11071 0.90839 -1.15106 1.06181 -1.20228 3.02146 -0.00872 -2.05955 2.19700 2.07192 0.02109 -2.00555 -1.92924 2.30311 0.27648 -0.86894 -3.04926 1.20786 -2.84430 1.25857 -0.76749 1.13437 -1.04594 -3.07201 -0.29890 2.78344 1.61192 -1.58893 -2.39526 0.68708 1.85508 -1.73405 0.02488 -2.25770 0.43636 2.19529 -0.12613 2.56793 -1.95632 -0.96139 -3.06775 1.13281 -2.97683 1.20000 -0.88263 1.14661 -0.95974 -3.04238 -2.68181 1.51086 -0.68645 1.12334 -0.96718 3.11870 -0.79086 -2.88138 1.20450 0.75544 2.89203 -1.37553 2.84109 -1.30550 0.71013 -1.44757 0.68902 2.70465 0.93085 -1.18006 3.06143 3.12379 1.01288 -1.02882 -1.13442 3.03786 0.99616 0.99341 -1.11391 3.12579 3.09626 0.98894 -1.05454 -1.14418 3.03169 0.98821 -0.21208 3.05973 2.98793 -0.02344 -3.06353 0.08873 0.02189 -3.10903 -0.18381 2.82764 1.94593 -1.32581 -2.25066 0.76079 -1.00549 1.10587 -3.13797 1.10990 -3.06193 -1.02258 -3.13188 -1.02052 1.01883 0.00675 3.11739 -3.00892 0.10172 -3.04693 -0.00288 0.08424 3.12829 0.01257 3.10921 -3.09791 -0.00127 3.02872 -0.06860 -0.01463 -3.11195 -1.11603 3.07873 0.99157 -3.08090 1.11386 -0.97329 1.01633 -1.07210 3.12393 1.04672 -1.03570 -3.13626 3.09619 1.01377 -1.08679 -1.00352 -3.08595 1.09669 -0.98883 -3.07479 1.11998 -3.12082 1.07641 -1.01201 0.97643 -1.10953 3.08524 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000045 0.000008 0.006924 0.001228 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.117442e-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 16 16 16 17 17 18 19 20 20 20 21 21 21 22 22 22 23 23 23 18 20 5 11 16 4 6 7 9 5 8 24 10 25 11 26 27 12 28 29 13 30 31 14 15 14 32 33 34 35 13 36 37 38 39 17 18 40 41 42 43 19 44 19 45 21 22 23 46 47 48 49 50 51 52 53 54 1.4175 1.519 1.4944 1.5589 1.4835 1.5391 1.6171 1.5515 1.5879 1.5628 1.5441 1.104 1.5328 1.1112 1.6158 1.1086 1.1061 1.55 1.1076 1.1101 1.5521 1.1076 1.105 1.4608 1.4134 1.5719 1.1053 1.1068 1.1076 1.1043 1.5506 1.1084 1.1076 1.1104 1.1073 1.4121 1.4167 1.0949 1.1041 1.1208 1.1047 1.4129 1.0972 1.4113 1.0945 1.5433 1.5374 1.5429 1.1048 1.1055 1.1043 1.1037 1.1036 1.1049 1.1042 1.1056 1.1043 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 18 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 9 9 18 2 2 2 41 41 42 14 14 19 1 1 15 17 17 18 1 1 1 21 21 22 20 20 20 46 46 47 20 20 20 49 49 50 20 20 20 52 52 53 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 16 16 16 16 16 16 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 20 11 16 16 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 15 15 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 40 41 42 43 42 43 43 19 44 44 15 19 19 18 45 45 21 22 23 22 23 23 46 47 48 47 48 48 49 50 51 50 51 51 52 53 54 53 54 54 119.2138 98.8929 111.8836 111.8548 101.6155 111.5676 102.56 112.0333 115.2966 112.7506 96.282 114.6383 109.9641 122.1363 108.4675 104.9883 106.1269 137.5533 98.8275 107.993 107.1511 94.5259 115.1241 108.6606 110.4653 105.0875 110.7695 106.1963 112.0681 111.9205 107.3474 110.6043 108.4666 106.1426 108.7273 109.878 112.4255 110.2016 108.3669 107.2208 122.9521 119.233 117.7315 98.0055 115.5684 113.7528 112.5546 108.4976 108.0729 117.4871 108.1058 107.6792 107.8911 108.1903 107.0476 111.5003 109.5837 109.6088 109.1442 110.0239 106.8662 111.3602 109.4953 109.9835 109.1005 109.9737 106.8148 122.0111 118.8201 118.7578 122.3658 120.0831 117.5484 109.7645 113.7991 108.9448 108.3045 107.8165 108.0355 122.3177 118.5671 119.092 119.6642 120.3909 119.706 119.0411 121.1956 119.7134 109.9821 102.1358 110.022 111.5336 111.275 111.5314 111.3201 110.0127 110.4733 107.9814 108.6063 108.3588 110.2098 110.2257 110.5603 108.1591 108.8099 108.8188 110.4662 109.9451 111.3153 108.3382 108.6727 108.0168 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 20 20 18 18 18 11 11 11 16 16 16 5 5 5 16 16 16 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 15 15 3 3 14 14 5 5 32 32 33 33 7 7 7 36 36 36 37 37 37 9 9 10 10 9 9 40 40 14 14 44 44 1 1 15 15 1 1 1 22 22 22 23 23 23 1 1 1 21 21 21 23 23 23 1 1 1 21 21 21 22 22 1 1 1 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 17 17 17 17 18 18 18 18 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 18 18 20 20 20 5 5 5 5 5 5 11 11 11 11 11 11 16 16 16 16 16 16 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 15 15 15 15 14 14 14 14 14 14 13 13 13 13 13 13 13 13 13 17 17 17 17 18 18 18 18 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 15 19 21 22 23 4 10 25 4 10 25 6 34 35 6 34 35 41 42 43 41 42 43 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 15 14 15 14 15 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 18 40 18 40 9 17 9 17 9 17 8 38 39 8 38 39 8 38 39 19 44 19 44 1 19 1 19 18 45 18 45 17 45 17 45 46 47 48 46 47 48 46 47 48 49 50 51 49 50 51 49 50 51 52 53 54 52 53 54 52 53 -93.1611 92.4705 61.9495 -179.5167 -60.9678 -57.2387 160.3341 53.5889 -175.201 42.3718 -64.3734 -10.9668 -133.2737 111.3891 107.0173 -15.2896 -130.6268 172.1014 50.5532 -70.0537 62.1885 -59.3597 -179.9666 -58.688 171.577 53.5865 -178.2307 52.0343 -65.9562 60.8322 -68.9028 173.1067 -0.5066 -118.0109 125.8678 118.7053 1.2009 -114.9204 -110.5483 131.9473 15.826 -49.7737 -174.6961 69.2204 -162.9479 72.1297 -43.9538 65.0179 -59.9045 -175.988 -17.1299 159.4709 92.3488 -91.0504 -137.25 39.3508 106.2969 -99.342 1.4394 -129.3394 25.0217 125.8031 -7.213 147.1482 -112.0705 -55.079 -175.7632 64.9107 -170.564 68.7519 -50.5743 65.6949 -54.9892 -174.3154 -153.6564 86.5633 -39.3303 64.3606 -55.4197 178.6867 -45.3175 -165.0978 69.0086 43.2994 165.7164 -78.7941 162.8002 -74.7828 40.7067 -82.9191 39.4979 154.9875 53.3285 -67.6193 175.4024 178.9748 58.027 -58.9514 -65.004 174.0482 57.0698 56.9203 -63.8226 179.095 177.4047 56.6618 -60.4206 -65.5584 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0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 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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 -0.7555 -0.7908 -0.4102 1.1681 -139.5339 -137.3263 -138.4312 5.6568 6.8712 -4.6650 -1.1034 1.1042 -0.0007 5.6568 6.8712 -4.6650 -72.9396 25.2157 9.4099 11.4028 2.4850 4.8337 13.0490 8.6876 -6.4908 8.1393 -7469.1634 -2012.8652 -1242.3812 9.2008 77.8465 -92.0006 -29.7484 -42.7093 -8.6563 -1525.8836 -1442.5777 -528.6103 -17.3697 2.9733 -19.1454 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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:21,22,23,16,13,12,8,17,19,7,6,11,10,15,14,18,4,9,5,20,3,2,1/E:(1,2,3)/CRV:8.3,9.3,14.3,15.3,16.3,18.3/rA:54ONCCCCCCC3CCCCC3C3CC3C3C3CCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s2s4;s3;s3;s4;s3;s5;s2s6;s7;s8s12;s9s10;s9;s2;s14;s1s15;s17s18;s1;s20;s20;s20;s4;s5;s6;s6;s7;s7;s8;s8;s10;s10;s11;s11;s12;s12;s13;s13;s15;s16;s16;s16;s17;s19;s21;s21;s21;s22;s22;s22;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4781801 0.1603275 0.1458967 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= 285 285 285 285 285 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= 17917 LenP2D= 56233. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 292 RedAO= T EigKep= 4.37D-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= 285 285 285 285 285 MxSgAt= 54 MxSgA2= 54. 1 Closed 1 0 1 -946.918631682789 -947.073038945894 -0.154407263105 -947.384270632602 -0.311231686709 -947.385864549051 -0.001593916449 -947.399268322571 -0.013403773520 -947.400279107953 -0.001010785382 -947.400314077770 -0.000034969816 -947.400319385094 -0.000005307324 -947.400624504311 -0.000305119217 -947.400625069046 -0.000000564735 -947.400625002799 0.000000066247 -947.400625293327 -0.000000290528 -947.400625308027 -0.000000014700 -947.400625308648 -0.000000000621 -947.400625308717 -0.000000000069 -947.400625308738 -0.000000000021 -947.400625309 16 9.431770756012e+02 -6.420070583657e+03 2.420475798908e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=927854717. IVT= 277954 IEndB= 277954 NGot= 939524096 MDV= 24246112 LenX= 24246112 LenY= 24160407 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. -2.97250165e-01 -3.11132626e-01 -1.61390948e-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 -0.002345345 0.010617212 0.012978432 0.007065069 0.020345316 -0.005057176 0.007133220 -0.008902860 -0.001202336 -0.007239751 0.002616658 0.010763189 -0.000961261 0.002091125 0.019411425 -0.004982669 0.010263889 0.004694639 -0.004540050 -0.002737019 0.003136515 0.000971178 0.004736391 -0.006868153 0.013821690 -0.000595412 -0.001252321 0.013392032 0.003636429 -0.007739477 0.011235927 -0.015885245 -0.005254662 -0.005788426 -0.005560564 -0.000083054 0.000529712 -0.003341357 -0.005337324 0.009295492 -0.001410315 -0.002678987 -0.006871249 0.004039549 -0.001349577 0.008311129 -0.009895912 -0.006500083 -0.007230921 0.005582105 -0.004857962 0.001315352 -0.002311925 0.006432596 0.002992228 0.004007949 -0.005961936 -0.009207045 -0.000840654 0.004380315 0.001056678 -0.006027724 0.000419701 -0.005699902 -0.001199727 0.001566243 -0.002168292 0.001352030 -0.006114359 -0.006487157 0.009341483 0.002223736 0.006030041 -0.021249101 -0.016521513 0.001417011 -0.002978788 0.001965148 -0.001618756 0.000477559 0.002759961 -0.000762035 -0.002013475 0.001868495 0.001791335 0.000590782 -0.000343712 0.001668461 -0.000728511 -0.001156485 -0.000873854 -0.001381704 0.001017525 0.000225979 -0.001711865 -0.003498137 -0.003258979 0.003748687 0.001805684 0.002027187 0.003626720 -0.000213062 -0.001712671 0.000635849 0.004819507 0.000362316 0.000389084 -0.000529481 -0.000535489 -0.001724099 0.000157786 0.001660595 -0.000741426 0.002037077 -0.000574676 -0.000507418 -0.001331969 -0.001566899 -0.001150473 0.001800339 0.001473757 0.000758574 0.001976125 -0.008873483 0.005932429 0.006451574 0.000161400 0.000868120 -0.001221807 0.002639814 0.003309295 -0.002529072 -0.004579451 0.003000757 -0.000359200 0.003637322 0.000101613 -0.004453504 -0.005869047 -0.003529710 -0.002413359 -0.000135264 0.000095773 0.005819815 -0.000207216 0.004096593 -0.002870853 0.003084317 -0.002639686 0.003014224 -0.006163285 -0.004889729 -0.002187500 -0.002407595 0.004802720 0.001697809 -0.005313586 -0.004903755 -0.000994702 0.004675111 -0.002206239 -0.002316095 0.021249101 0.005617241 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -947.416209008355 -947.416216058731 -0.000007050376 -947.416216030382 0.000000028349 -947.416216082771 -0.000000052389 -947.416216084322 -0.000000001551 -947.416216084801 -0.000000000480 -947.416216084767 0.000000000034 -947.416216084809 -0.000000000041 -947.416216085 8 9.423522733916e+02 -6.371538291476e+03 2.396696600082e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=927854717. IVT= 277954 IEndB= 277954 NGot= 939524096 MDV= 24246112 LenX= 24246112 LenY= 24160407 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. (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 -18.756471 -13.985687 -9.962044 -9.946324 -9.917828 -9.914367 -9.912076 -9.911501 -9.907650 -9.902568 -9.900333 -9.898469 -9.898379 -9.896430 -9.892848 -9.886591 -9.884710 -9.884386 -9.884241 -9.883651 -9.883055 -9.880257 -9.879340 -0.928891 -0.836514 -0.781906 -0.750855 -0.726314 -0.707402 -0.696068 -0.669197 -0.660386 -0.635559 -0.628149 -0.621429 -0.618266 -0.599322 -0.572232 -0.547345 -0.538773 -0.527853 -0.514384 -0.499509 -0.484168 -0.465544 -0.435933 -0.427752 -0.423843 -0.420029 -0.410151 -0.403599 -0.399073 -0.392943 -0.391476 -0.382762 -0.375859 -0.371069 -0.366678 -0.362206 -0.355480 -0.346295 -0.344055 -0.342660 -0.335912 -0.333277 -0.320541 -0.319163 -0.318913 -0.313938 -0.310900 -0.303393 -0.301716 -0.298717 -0.295428 -0.291139 -0.287556 -0.280128 -0.274167 -0.267194 -0.253983 -0.250631 -0.228962 -0.215008 -0.206799 -0.197492 -0.152671 -0.033476 -0.029660 0.056190 0.061317 0.072132 0.079430 0.084966 0.088508 0.092866 0.098406 0.102602 0.105063 0.113123 0.116804 0.119263 0.122280 0.124735 0.128546 0.131794 0.133803 0.141891 0.143383 0.148774 0.151008 0.153620 0.157411 0.161313 0.166183 0.167234 0.171000 0.171931 0.173300 0.183345 0.184425 0.185767 0.188589 0.192497 0.196802 0.199787 0.203303 0.206640 0.209365 0.215032 0.216115 0.222785 0.225774 0.228698 0.232499 0.236530 0.243364 0.249367 0.254377 0.257516 0.263164 0.267835 0.276594 0.281856 0.285037 0.292803 0.296672 0.302504 0.306387 0.309661 0.315065 0.322922 0.326759 0.334101 0.337208 0.347102 0.349192 0.354939 0.357722 0.361998 0.364719 0.368051 0.370140 0.372532 0.382126 0.386208 0.391902 0.399447 0.401043 0.406314 0.414421 0.419855 0.423871 0.427278 0.432505 0.447189 0.453251 0.457067 0.464326 0.472024 0.475060 0.481868 0.493797 0.498458 0.508787 0.519758 0.526390 0.528497 0.542594 0.547494 0.555920 0.576659 0.582394 0.592418 0.615652 0.618415 0.620763 0.628200 0.641355 0.658779 0.664664 0.665143 0.711234 0.720744 0.750522 0.759725 0.770782 0.773315 0.795630 0.811288 0.826810 0.835398 0.849039 0.875201 0.887844 0.895450 0.906096 0.911796 0.916952 0.945005 0.951818 0.969732 0.976465 0.988287 0.999316 1.005399 1.013902 1.017784 1.027186 1.044133 1.046567 1.061994 1.065610 1.086721 1.095137 1.098004 1.105444 1.106650 1.112674 1.125714 1.140804 1.145673 1.146885 1.155791 1.163079 1.170103 1.174217 1.183037 1.198200 1.208925 1.217650 1.237434 1.250007 1.266148 1.287254 1.293618 1.313073 1.330826 1.336381 1.354675 1.380646 1.401540 1.421457 1.448854 1.462319 1.504279 1.543889 1.592762 1.688531 1.794746 22.370339 22.494253 22.520180 22.575751 22.580615 22.596307 22.609428 22.625770 22.632724 22.645100 22.648108 22.653846 22.667014 22.686282 22.694198 22.704280 22.722029 22.739373 22.754809 22.766666 22.815320 31.611950 41.595598 29.117027 22.049321 15.962634 15.956077 15.959259 15.958906 15.955590 15.955384 15.955395 15.957011 15.956324 15.954059 15.958375 15.953940 15.952148 15.956888 15.958493 15.957885 15.955781 15.955868 15.955222 15.955728 15.956897 2.463819 1.554468 1.471581 1.437851 1.473395 1.467504 1.385088 1.516562 1.525172 1.541153 1.515816 1.358678 1.405537 1.490472 1.340922 1.389136 1.472276 1.625864 1.360215 1.302301 1.440403 1.302840 1.303441 1.218108 1.116584 1.019284 1.089393 1.153591 1.118854 1.065721 1.068573 1.148931 1.203140 1.200459 1.142893 1.148885 1.187519 1.138451 1.126861 1.098874 1.254594 1.141391 1.183043 1.249197 1.162558 1.267501 1.293020 1.311077 1.259128 1.266558 1.324131 1.324478 1.263018 1.271352 1.226987 1.620248 1.412194 1.405087 1.540774 1.296992 2.261815 1.490090 1.706082 1.497999 1.486207 1.380444 2.016822 1.102204 1.359688 1.192591 1.288889 1.251928 1.158253 1.446411 1.288622 1.190924 1.126191 1.242360 1.223271 1.257700 1.279533 1.202350 1.229654 1.245566 1.270853 1.246203 1.153440 1.233196 1.117526 0.955350 1.311046 1.053742 1.281309 1.071281 1.292736 1.255466 1.211373 1.516721 1.241673 1.355308 1.163029 1.415277 1.460275 1.410515 1.442967 1.478563 1.399336 1.455660 1.434318 1.460480 1.590294 1.379401 1.348605 1.479374 1.508364 1.457480 1.426346 1.728456 1.340251 1.283032 1.370177 1.463125 1.731927 1.294392 1.638828 1.365822 1.750401 1.309573 1.562329 1.510277 1.690559 1.671919 1.611045 1.617029 1.925365 1.875171 1.900375 2.122100 1.521933 2.085054 1.733162 1.917030 2.242966 2.150810 2.082949 2.083253 2.077320 1.850708 2.370157 2.428040 2.069161 2.263751 2.050504 1.966628 2.549436 1.938204 2.265091 2.141366 2.056432 1.988484 1.955579 1.929634 2.097647 2.156920 2.023801 1.912000 2.049556 1.781551 1.982451 1.812897 2.720714 2.581864 1.791761 2.462318 2.309306 1.984404 1.926826 2.005086 2.283381 1.987552 2.274110 1.996718 2.272185 2.074240 2.440601 2.237378 2.357295 2.331179 2.589343 2.819494 2.780426 2.789691 2.922230 2.919999 2.716619 3.001275 2.969544 2.970161 2.959443 3.040211 2.941877 2.947758 3.036163 2.853577 2.840345 2.785906 2.927517 2.748720 2.596715 2.751170 2.683513 2.864288 2.748704 2.806456 2.888642 2.687576 2.757987 2.658958 2.752189 2.897890 2.779823 2.813434 2.821629 2.767375 2.952681 2.714751 2.777252 2.812269 2.742924 2.810274 2.968832 2.769113 2.746074 2.860924 3.254366 2.946801 2.913723 2.871555 2.976340 2.891422 3.127184 3.021063 3.171700 3.235775 4.113333 5.414121 57.409892 57.416885 57.415498 57.398597 57.406187 57.406127 57.405737 57.411006 57.401626 57.397431 57.395512 57.386979 57.398500 57.392056 57.386743 57.385475 57.396598 57.403442 57.389532 57.399704 57.387126 80.067497 105.841117 9.423522733916D+02 PT6282.600S 2017-10-11T19:02:11.000+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 1.13226 0.85944 0.93509 0.91356 1.01499 1.22123 1.22257 0.18160 0.40344 0.42048 1.15962 0.83050 0.84331 0.84028 1.02368 0.98508 0.93192 0.17596 0.13207 0.17899 1.17437 0.81375 0.71692 0.56826 0.85885 0.85388 0.85953 -0.06171 -0.02234 -0.07285 1.17431 0.81392 0.71425 0.64926 0.89770 0.85410 0.86787 0.15188 0.03712 0.04235 1.17437 0.81389 0.71354 0.65067 0.80148 0.87635 0.89117 -0.00988 -0.00227 0.08097 1.17434 0.81403 0.71944 0.68356 0.84549 0.91720 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0.69105 0.88249 0.92653 0.90269 0.16294 0.22399 0.19077 1.17424 0.81429 0.72653 0.68908 0.92080 0.92141 0.87191 0.21895 0.21474 0.14270 0.51938 0.21639 0.52146 0.27306 0.51477 0.25790 0.51452 0.24093 0.51667 0.28512 0.51370 0.28233 0.51468 0.28254 0.51587 0.25774 0.51432 0.25146 0.51235 0.25145 0.51495 0.27721 0.51750 0.25806 0.51389 0.27822 0.51501 0.29459 0.51391 0.29865 0.51507 0.28449 0.51501 0.24202 0.51382 0.25834 0.50879 0.30841 0.51328 0.25236 0.51713 0.24819 0.51349 0.24649 0.51076 0.25676 0.50891 0.27770 0.50980 0.27120 0.50931 0.26149 0.50933 0.26141 0.50962 0.29258 0.50984 0.26985 0.50894 0.27858 0.51036 0.25606 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 -0.318123 -0.092794 0.256044 -0.164664 -0.009374 -0.583697 -0.547400 -0.470965 0.296378 -0.640419 -0.435492 -0.389098 -0.406051 0.288795 -0.607034 -0.685826 -0.429155 0.298165 -0.378058 0.290625 -0.693039 -0.696119 -0.694663 0.264235 0.205483 0.227327 0.244550 0.198206 0.203977 0.202779 0.226386 0.234220 0.236199 0.207840 0.224434 0.207891 0.190396 0.187436 0.200442 0.242975 0.227839 0.182804 0.234357 0.234680 0.240022 0.232474 0.213389 0.218992 0.229202 0.229261 0.197802 0.220308 0.212479 0.233580 0.00000 -3.46707882e-01 -3.82717946e-01 -1.17300953e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.8812 -0.9728 -0.2981 1.3460 -139.0548 -137.0831 -139.0076 5.5642 7.6405 -4.7804 -0.6730 1.2988 -0.6258 5.5642 7.6405 -4.7804 -92.9320 24.5860 10.8737 11.6574 -2.1723 9.6865 13.7809 6.9282 -6.6038 8.7024 -7683.0430 -2101.1980 -1238.3940 31.6622 113.8097 -62.9794 -34.4405 -32.8003 -9.0503 -1569.5956 -1479.1740 -543.4333 -15.4020 9.3162 -6.8864 0 -947.4162161 2.939E-9 1.494E-5 -0.5003335,0.9655894,-0.4652559,4.1368441,5.6805601,-3.5540833 C01 [X(C21H31N1O1)] -0.3467079 -0.3827179 -0.117301 @ -0.000002247 0.000048814 -0.000021536 -0.000002109 0.000040845 -0.000031365 -0.000009352 0.000010317 -0.000009624 -0.000049420 -0.000058448 -0.000022346 0.000017506 0.000039769 0.000002664 -0.000012400 0.000017654 0.000001596 -0.000011615 -0.000014091 0.000003789 0.000017291 0.000026289 -0.000002521 -0.000009739 -0.000018544 -0.000013954 0.000007419 -0.000004103 -0.000000101 0.000021432 -0.000016033 0.000038854 -0.000003833 0.000001164 -0.000000501 0.000001665 0.000003055 -0.000012646 0.000011898 -0.000014215 0.000000574 -0.000014029 0.000021472 -0.000029583 -0.000004925 -0.000026624 -0.000000312 -0.000033112 -0.000000079 0.000013790 0.000008417 -0.000054154 0.000046318 0.000025864 0.000015675 -0.000006333 0.000000343 -0.000016099 -0.000006068 0.000028434 -0.000027962 -0.000003665 -0.000004215 0.000003883 0.000009793 0.000001992 0.000000997 -0.000029229 0.000011175 -0.000001414 0.000005979 -0.000004163 0.000001926 0.000001624 -0.000000873 -0.000016260 0.000004385 0.000005899 -0.000004424 0.000006490 0.000014812 -0.000000960 -0.000010257 0.000003317 -0.000006865 -0.000006661 -0.000003148 0.000006249 0.000010698 -0.000007692 0.000013280 0.000006709 0.000002547 -0.000001722 0.000018279 0.000000070 0.000000839 0.000009870 -0.000006233 0.000003435 0.000013969 0.000000754 0.000009599 0.000001683 0.000006942 0.000003053 -0.000004471 0.000005381 0.000004019 -0.000004148 0.000000335 0.000005817 0.000000764 0.000005166 0.000006980 -0.000000564 0.000007828 0.000001421 -0.000001920 -0.000004382 0.000005107 0.000013441 0.000006712 0.000005195 0.000007625 -0.000004860 0.000008462 0.000011506 0.000002165 0.000003021 0.000005452 -0.000000619 -0.000003523 0.000006791 -0.000013653 -0.000001248 -0.000000244 -0.000001377 0.000004188 -0.000004773 -0.000008413 -0.000002791 -0.000005645 -0.000003361 -0.000014282 -0.000000665 -0.000005914 -0.000004610 -0.000009986 0.000008058 -0.000007092 -0.000007551 -0.000001555 -0.000005531 -0.000001480 0.000005544 0.000002224 0.000000587 -0.000005727 0.000006324 0.000004919 282.2307999999998 AuxInfo=1/0/N:21,22,23,16,13,12,8,17,19,7,6,11,10,15,14,18,4,9,5,20,3,2,1/E:(1,2,3)/CRV:8.3,9.3,14.3,15.3,16.3,18.3/rA:54ONCCCCCCC3CCCCC3C3CC3C3C3CCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s2s4;s3;s3;s4;s3;s5;s2s6;s7;s8s12;s9s10;s9;s2;s14;s1s15;s17s18;s1;s20;s20;s20;s4;s5;s6;s6;s7;s7;s8;s8;s10;s10;s11;s11;s12;s12;s13;s13;s15;s16;s16;s16;s17;s19;s21;s21;s21;s22;s22;s22;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2025 CBGUSER 000187761 EM64L-G09RevD.01 11-Oct-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:21,22,23,16,13,12,8,17,19,7,6,11,10,15,14,18,4,9,5,20,3,2,1/E:(1,2,3)/CRV:8.3,9.3,14.3,15.3,16.3,18.3/rA:54ONCCCCCCC3CCCCC3C3CC3C3C3CCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s2s4;s3;s3;s4;s3;s5;s2s6;s7;s8s12;s9s10;s9;s2;s14;s1s15;s17s18;s1;s20;s20;s20;s4;s5;s6;s6;s7;s7;s8;s8;s10;s10;s11;s11;s12;s12;s13;s13;s15;s16;s16;s16;s17;s19;s21;s21;s21;s22;s22;s22;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-16374.inp" -scrdir="/scratch/" chk=000187761-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000187761 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| 0.000178 0.000030 0.067131 0.016708 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.805505e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2085.0731864323 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:21,22,23,16,13,12,8,17,19,7,6,11,10,15,14,18,4,9,5,20,3,2,1/E:(1,2,3)/CRV:8.3,9.3,14.3,15.3,16.3,18.3/rA:54ONCCCCCCC3CCCCC3C3CC3C3C3CCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s2s4;s3;s3;s4;s3;s5;s2s6;s7;s8s12;s9s10;s9;s2;s14;s1s15;s17s18;s1;s20;s20;s20;s4;s5;s6;s6;s7;s7;s8;s8;s10;s10;s11;s11;s12;s12;s13;s13;s15;s16;s16;s16;s17;s19;s21;s21;s21;s22;s22;s22;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4781801 0.1603275 0.1458967 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= 17917 LenP2D= 56233. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 292 RedAO= T EigKep= 4.37D-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= 285 285 285 285 285 MxSgAt= 54 MxSgA2= 54. 1 Closed 1 0 1 -946.957912731587 -947.104947477862 -0.147034746275 -947.401714727077 -0.296767249215 -947.400610823877 0.001103903201 -947.414854965468 -0.014244141591 -947.415817798465 -0.000962832997 -947.415856617442 -0.000038818977 -947.415862995024 -0.000006377582 -947.416189940002 -0.000326944978 -947.416190530737 -0.000000590735 -947.416190537605 -0.000000006869 -947.416190720981 -0.000000183375 -947.416190733494 -0.000000012514 -947.416190734086 -0.000000000592 -947.416190734220 -0.000000000134 -947.416190734215 0.000000000005 -947.416190734 16 9.423524148575e+02 -6.371538443804e+03 2.396696651780e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=927855209. IVT= 278446 IEndB= 278446 NGot= 939524096 MDV= 24245620 LenX= 24245620 LenY= 24159915 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= 939523260 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. CalDSu: requested number of processors reduced to: 1 ShMem 1 Linda. 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= 3.92D+02 9.02D+00. AX will form 162 AO Fock derivatives at one time. CalDSu: requested number of processors reduced to: 1 ShMem 1 Linda. 162 vectors produced by pass 1 Test12= 1.77D-14 1.00D-09 XBig12= 8.54D+01 1.63D+00. CalDSu: requested number of processors reduced to: 1 ShMem 1 Linda. 162 vectors produced by pass 2 Test12= 1.77D-14 1.00D-09 XBig12= 2.26D-01 4.26D-02. CalDSu: requested number of processors reduced to: 1 ShMem 1 Linda. 162 vectors produced by pass 3 Test12= 1.77D-14 1.00D-09 XBig12= 5.33D-05 4.66D-04. CalDSu: requested number of processors reduced to: 1 ShMem 1 Linda. 75 vectors produced by pass 4 Test12= 1.77D-14 1.00D-09 XBig12= 4.14D-09 3.28D-06. 4 vectors produced by pass 5 Test12= 1.77D-14 1.00D-09 XBig12= 2.75D-13 3.58D-08. 1 vectors produced by pass 6 Test12= 1.77D-14 1.00D-09 XBig12= 4.62D-16 1.26D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 728 with 165 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 234.03 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 294.232 -2.777 212.620 0.044 -16.544 195.233 463.260 11.252 365.687 14.738 -54.341 362.701 (Enter /mnt/data/applications/G09/g09/l716.exe) PT11649.500S 2017-10-11T19:51:01.000+02:00 -18.75647 -13.98569 -9.96204 -9.94632 -9.91783 -9.91436 -9.91208 -9.91150 -9.90765 -9.90257 -9.90033 -9.89847 -9.89838 -9.89643 -9.89285 -9.88659 -9.88471 -9.88438 -9.88424 -9.88365 -9.88305 -9.88026 -9.87934 -0.92889 -0.83651 -0.78191 -0.75085 -0.72631 -0.70740 -0.69607 -0.66920 -0.66039 -0.63556 -0.62815 -0.62143 -0.61827 -0.59932 -0.57223 -0.54735 -0.53877 -0.52785 -0.51438 -0.49951 -0.48417 -0.46554 -0.43593 -0.42775 -0.42384 -0.42003 -0.41015 -0.40360 -0.39907 -0.39294 -0.39147 -0.38276 -0.37586 -0.37107 -0.36668 -0.36221 -0.35548 -0.34629 -0.34405 -0.34266 -0.33591 -0.33328 -0.32054 -0.31916 -0.31891 -0.31394 -0.31090 -0.30339 -0.30172 -0.29872 -0.29543 -0.29114 -0.28756 -0.28013 -0.27417 -0.26719 -0.25398 -0.25063 -0.22896 -0.21501 -0.20680 -0.19749 -0.15267 -0.03348 -0.02966 0.05619 0.06132 0.07213 0.07943 0.08497 0.08851 0.09287 0.09841 0.10260 0.10506 0.11312 0.11680 0.11926 0.12228 0.12474 0.12855 0.13180 0.13380 0.14189 0.14338 0.14878 0.15101 0.15362 0.15741 0.16131 0.16618 0.16723 0.17100 0.17193 0.17330 0.18335 0.18443 0.18577 0.18859 0.19250 0.19680 0.19979 0.20330 0.20664 0.20937 0.21503 0.21611 0.22279 0.22578 0.22870 0.23250 0.23653 0.24336 0.24937 0.25438 0.25751 0.26316 0.26784 0.27660 0.28186 0.28504 0.29280 0.29667 0.30250 0.30639 0.30966 0.31506 0.32293 0.32676 0.33410 0.33721 0.34711 0.34919 0.35494 0.35772 0.36200 0.36472 0.36805 0.37014 0.37253 0.38213 0.38621 0.39190 0.39945 0.40104 0.40632 0.41442 0.41986 0.42387 0.42728 0.43251 0.44719 0.45325 0.45706 0.46432 0.47202 0.47506 0.48186 0.49381 0.49846 0.50878 0.51976 0.52639 0.52850 0.54259 0.54750 0.55593 0.57666 0.58240 0.59242 0.61566 0.61842 0.62076 0.62821 0.64135 0.65878 0.66466 0.66514 0.71124 0.72075 0.75053 0.75973 0.77078 0.77332 0.79563 0.81129 0.82682 0.83541 0.84904 0.87521 0.88785 0.89545 0.90610 0.91180 0.91696 0.94500 0.95182 0.96973 0.97646 0.98829 0.99932 1.00540 1.01390 1.01779 1.02718 1.04413 1.04657 1.06199 1.06561 1.08672 1.09514 1.09800 1.10544 1.10665 1.11268 1.12572 1.14080 1.14567 1.14688 1.15579 1.16308 1.17010 1.17422 1.18304 1.19821 1.20892 1.21765 1.23743 1.25000 1.26615 1.28725 1.29362 1.31307 1.33083 1.33637 1.35468 1.38065 1.40154 1.42146 1.44885 1.46232 1.50428 1.54389 1.59276 1.68853 1.79474 22.37034 22.49425 22.52018 22.57575 22.58062 22.59631 22.60943 22.62577 22.63272 22.64510 22.64811 22.65385 22.66702 22.68628 22.69420 22.70428 22.72203 22.73937 22.75481 22.76667 22.81532 31.61195 41.59560 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 -0.318106 -0.092806 0.256128 -0.164532 -0.009302 -0.583693 -0.547501 -0.471039 0.296226 -0.640455 -0.435523 -0.389032 -0.406076 0.288879 -0.607035 -0.685817 -0.429156 0.298148 -0.378037 0.290543 -0.692986 -0.696115 -0.694659 0.264223 0.205459 0.227324 0.244553 0.198222 0.203980 0.202784 0.226382 0.234220 0.236199 0.207844 0.224442 0.207880 0.190391 0.187433 0.200443 0.242993 0.227837 0.182803 0.234355 0.234672 0.240017 0.232468 0.213388 0.218989 0.229203 0.229262 0.197803 0.220308 0.212477 0.233588 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 -0.318106 -0.092806 0.256128 0.099691 0.196157 -0.111816 -0.145299 -0.041874 0.296226 -0.170035 -0.003236 0.009239 -0.018200 0.288879 -0.364042 -0.040821 -0.194484 0.298148 -0.138020 0.290543 -0.028140 -0.039847 -0.028286 0.00000 -3.55953857e-01 3.75581379e-01 1.12340747e-01 2.94232492e+02 -2.77701511e+00 2.12619918e+02 4.35296541e-02 -1.65436677e+01 1.95233341e+02 -11.6337 -7.4057 -0.0003 0.0005 0.0007 7.7748 13.5778 34.9567 53.0274 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 13.4781 34.9439 52.9968 86.7048 103.5191 130.4238 143.7743 169.4565 171.0910 182.5290 219.8673 234.0549 242.3121 255.2798 261.2059 271.1942 275.4560 282.5847 299.9117 331.7146 342.6595 354.3989 364.7251 381.3115 396.9933 412.0626 424.5109 438.9117 445.5493 452.6555 469.5031 502.6400 509.9770 514.1477 543.3395 556.7264 576.2365 620.3287 632.4654 682.8264 685.8178 719.4290 730.5451 742.8279 778.5067 800.8672 813.0528 830.6964 839.4551 846.9690 867.2745 870.8942 903.0286 903.1376 908.2096 919.6938 920.7870 935.2133 943.7729 944.0743 955.6301 958.1457 987.3663 1014.7312 1015.8715 1026.6298 1038.1193 1044.9059 1078.3598 1094.9302 1098.0590 1108.9465 1117.8010 1123.7658 1125.7630 1131.9922 1142.0233 1148.8623 1159.5431 1165.1095 1184.4724 1196.5283 1211.3277 1212.5912 1227.9188 1242.8692 1246.3401 1256.3229 1264.7471 1266.7363 1272.5730 1290.7315 1299.1971 1316.0533 1318.8578 1325.7453 1336.0870 1337.3102 1340.4092 1369.1912 1374.7903 1389.5983 1392.6257 1396.5969 1419.1985 1424.3086 1444.5035 1450.1866 1459.9892 1462.2533 1463.7281 1464.4880 1465.7076 1467.9823 1468.7484 1468.9179 1471.7324 1473.3520 1475.2515 1476.5572 1479.9308 1492.6436 1552.2039 1601.8041 1643.6562 2846.9039 2865.9537 2962.0904 2963.2038 2974.4452 2979.8645 2980.1546 2982.6133 2983.6769 2991.1550 2992.5941 2998.2316 3015.3461 3020.7865 3025.9847 3026.4356 3033.0059 3035.3197 3046.6506 3050.8031 3059.6555 3074.5162 3080.5002 3081.9403 3085.8996 3090.5345 3095.2424 3099.2014 3115.8888 3144.6522 3161.3710 2.9159 3.9572 3.5653 3.9384 3.1685 3.0970 3.1547 3.1085 1.0296 2.7900 2.5082 1.0774 1.7463 1.3085 1.4006 2.0795 2.8926 2.6247 2.4219 2.1259 3.1717 2.6852 2.5506 2.5692 2.5794 2.9306 2.8380 2.9421 2.9958 3.4532 3.5705 3.1598 2.7799 3.1481 3.2736 3.7460 2.5917 3.5798 3.8121 3.9330 4.7327 2.4700 3.7690 3.4061 2.3791 2.3130 2.6989 1.5295 2.5240 2.0918 3.0109 2.5753 1.6247 1.6150 2.2550 1.7449 2.1603 2.2463 1.4308 1.2178 2.5729 1.8622 2.0201 2.1047 1.4353 1.4156 2.6596 2.7751 1.5207 1.7456 1.7662 1.7372 1.5767 1.6116 1.7634 1.3593 1.8742 1.7476 2.7539 2.0671 1.4234 2.4780 2.1010 1.5908 1.6535 1.8713 2.8952 1.3333 1.6010 2.0604 1.7008 1.6282 1.5994 1.2937 1.4707 1.3140 2.3624 1.7811 1.5025 1.2529 1.2494 2.2014 1.5901 1.2181 1.2330 1.1673 1.0491 2.6631 1.0911 1.0609 1.0740 1.0581 1.0895 1.0746 1.0477 1.0601 1.0888 1.0637 1.0919 1.0877 1.0995 1.0544 5.6850 6.5824 1.0755 1.0561 1.0774 1.0628 1.0606 1.0627 1.0350 1.0603 1.0614 1.0353 1.0591 1.0355 1.0608 1.0975 1.0876 1.0781 1.0896 1.1034 1.1024 1.1039 1.1016 1.1033 1.0993 1.0989 1.1012 1.1013 1.1002 1.0994 1.0999 1.0889 1.0901 1.0949 0.0003 0.0028 0.0059 0.0174 0.0200 0.0310 0.0384 0.0526 0.0178 0.0548 0.0714 0.0348 0.0604 0.0502 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0.3775 0.8244 0.2203 0.4449 1.1900 0.9103 0.4990 0.0014 0.3348 0.1299 0.0541 1.1933 0.3832 0.1139 1.3601 0.4571 0.5899 1.1530 0.3920 0.7228 0.1952 2.5737 1.4798 3.5285 1.0640 0.2488 0.9292 6.2527 2.1722 4.7761 3.5519 5.4184 4.3983 1.0639 2.5942 6.3550 4.2113 8.6104 0.7983 2.0730 1.7088 7.4854 5.2138 1.8424 2.0923 4.5203 24.3772 15.1589 5.5939 14.7047 21.9653 10.7925 0.3650 42.1032 4.2334 37.1717 14.0909 0.5344 0.3588 12.7285 2.8956 3.7426 0.8917 0.2780 1.8578 4.5216 1.8768 0.6986 2.8791 1.7700 3.2766 9.6384 16.9892 17.8735 6.7327 2.1841 70.7863 173.3071 32.6093 1.7732 4.6753 6.5673 0.3692 1.0494 9.5808 22.1520 1.4765 14.1240 24.6365 1.7126 13.6198 1.0319 2.1523 2.5441 0.9701 4.0148 1.0413 0.2617 34.2003 32.0797 28.2138 4.2280 22.7542 11.6730 3.5731 0.4502 43.1433 7.6161 0.6700 3.9868 6.4788 24.3522 1.0763 18.8069 4.1642 14.0619 9.4903 7.0901 4.4703 5.3185 24.0604 34.6721 39.7884 3.3256 99.7861 56.9076 41.3470 26.6086 26.7648 16.7813 24.4996 18.4244 13.6718 51.9219 26.0789 72.1702 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