Gaussian 09 GINC-KIMIK2065 CBGUSER 000260691 EM64L-G09RevD.01 19-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 284.22349999999983 0 1 AuxInfo=1/0/N:16,17,13,23,15,21,12,19,11,9,20,6,18,22,14,7,5,3,10,8,4,1,2/E:(1,2)/CRV:6.3,8.3,11.3,13.3,14.3,15.3,19.3,22.1/rA:51O1OCCCCCCCC3CCCC3CCCC3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s3;s5;s6;s4;s1s4s8;s7s9;s5;s4;s7;s12;s8;s8;s14s15;s14;s18;s19;s2s20s21;s2;s3;s5;s6;s6;s7;s9;s9;s11;s11;s12;s12;s13;s13;s13;s15;s15;s16;s16;s16;s17;s17;s17;s19;s20;s21;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-1452.inp" -scrdir="/scratch/" chk=000260691.chk nprocshared=4 mem=3GB #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 000260691 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 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 2 2 3 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 11 11 12 12 12 13 13 13 14 14 15 15 15 16 16 16 17 17 17 18 19 19 20 20 21 21 23 23 23 10 22 23 4 5 6 24 9 10 13 7 12 25 8 26 27 11 14 28 10 16 17 11 29 30 31 32 15 33 34 35 36 37 18 19 18 38 39 40 41 42 43 44 45 20 21 46 22 47 22 48 49 50 51 1.2031 1.3796 1.4472 1.5596 1.5325 1.5378 1.1227 1.5333 1.5413 1.5358 1.5587 1.5345 1.1159 1.5577 1.1022 1.1003 1.5469 1.5139 1.1225 1.56 1.5283 1.53 1.5394 1.1062 1.1069 1.1079 1.1074 1.5322 1.1056 1.1067 1.0952 1.0971 1.0976 1.4155 1.4001 1.5058 1.1122 1.1101 1.0956 1.099 1.0956 1.0953 1.0993 1.0951 1.3977 1.3981 1.0922 1.406 1.0872 1.3981 1.0829 1.0937 1.0936 1.0977 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 22 4 4 4 5 5 6 3 3 3 9 9 10 3 3 3 7 7 12 3 3 3 8 8 26 5 5 5 11 11 14 6 6 6 10 10 16 4 4 4 11 11 29 1 1 4 7 7 7 9 9 31 5 5 5 15 15 33 4 4 4 35 35 36 7 7 18 12 12 12 18 18 38 8 8 8 40 40 41 8 8 8 43 43 44 14 14 15 14 14 21 18 18 22 19 19 22 2 2 20 2 2 2 49 49 50 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 9 9 9 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 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 23 23 23 23 5 6 24 6 24 24 9 10 13 10 13 13 7 12 25 12 25 25 8 26 27 26 27 27 11 14 28 14 28 28 10 16 17 16 17 17 11 29 30 29 30 30 4 8 8 9 31 32 31 32 32 15 33 34 33 34 34 35 36 37 36 37 37 18 19 19 18 38 39 38 39 39 40 41 42 41 42 42 43 44 45 44 45 45 15 20 20 21 46 46 22 47 47 22 48 48 20 21 21 49 50 51 50 51 51 117.7562 109.9075 104.3269 107.9943 120.1291 107.2346 106.7168 107.9891 100.9597 114.6816 116.8294 110.7622 105.5097 107.1579 112.8863 109.8676 109.0785 109.1668 108.6228 104.3218 111.4492 111.9933 111.5006 111.7444 105.973 110.9088 110.8164 107.9219 112.787 107.6266 106.5125 104.7889 112.05 111.5055 108.8598 108.3589 110.9968 110.0651 110.3222 110.3897 110.4727 110.1045 105.3994 126.468 125.2619 108.2691 113.3357 109.2968 109.5502 109.5982 108.8866 105.9046 109.8343 110.5181 110.4591 109.864 110.1634 105.9389 112.3164 110.8072 111.186 107.9132 107.1316 107.2574 120.858 120.2169 118.8505 113.9449 109.6444 109.4161 108.2308 109.8125 105.4401 111.2756 110.975 112.1591 107.3829 107.6151 107.1999 111.9903 110.8947 111.4747 107.2226 107.6081 107.421 122.574 120.0917 117.3269 122.0302 119.7019 118.2677 119.3939 121.6123 118.9937 118.0016 120.0547 121.9436 112.6882 125.6883 121.6233 110.3394 110.3449 101.8278 111.9114 110.9909 110.9955 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 23 23 22 22 22 5 5 5 6 6 6 24 24 24 4 4 4 6 6 6 24 24 24 4 4 4 5 5 5 24 24 24 3 3 3 10 10 10 13 13 13 3 3 9 9 13 13 3 3 3 9 9 9 10 10 10 3 3 3 12 12 12 25 25 25 3 3 3 7 7 7 25 25 25 3 3 3 26 26 26 27 27 27 5 5 5 14 14 14 28 28 28 5 5 11 11 28 28 6 6 16 16 17 17 6 6 6 10 10 10 17 17 17 6 6 6 10 10 10 16 16 16 4 4 4 29 29 29 30 30 30 5 5 5 33 33 33 34 34 34 7 7 19 19 7 7 18 18 12 12 38 38 39 39 14 14 15 15 14 14 46 46 18 18 47 47 19 19 48 48 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 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 14 14 15 15 15 15 15 15 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 23 23 23 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 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 13 13 13 13 13 13 13 13 13 7 7 7 7 7 7 7 7 7 12 12 12 12 12 12 12 12 12 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 11 11 11 14 14 14 14 14 14 10 10 10 10 10 10 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 11 11 11 11 11 11 11 11 11 15 15 15 15 15 15 15 15 15 18 18 18 18 19 19 19 19 18 18 18 18 18 18 20 20 20 20 21 21 21 21 22 22 22 22 22 22 22 22 20 21 49 50 51 9 10 13 9 10 13 9 10 13 7 12 25 7 12 25 7 12 25 8 26 27 8 26 27 8 26 27 11 29 30 11 29 30 11 29 30 1 8 1 8 1 8 35 36 37 35 36 37 35 36 37 11 14 28 11 14 28 11 14 28 15 33 34 15 33 34 15 33 34 10 16 17 10 16 17 10 16 17 9 31 32 9 31 32 9 31 32 18 19 18 19 18 19 1 4 1 4 1 4 40 41 42 40 41 42 40 41 42 43 44 45 43 44 45 43 44 45 7 31 32 7 31 32 7 31 32 18 38 39 18 38 39 18 38 39 15 20 15 20 21 46 21 46 14 20 14 20 14 20 22 47 22 47 22 48 22 48 2 21 2 21 2 20 2 20 -179.7946 0.0663 62.1195 -62.0692 -179.9787 -65.708 171.1834 58.3068 164.2404 41.1318 -71.7448 50.9683 -72.1403 174.9831 64.1753 -175.7154 -54.3094 -174.863 -54.7537 66.6523 -52.9761 67.1332 -171.4608 -38.3702 82.0753 -159.3993 -162.05 -41.6045 76.921 75.8103 -163.7442 -45.2188 58.0685 -64.096 179.8155 170.9132 48.7486 -67.3398 -68.2754 169.5601 53.4716 151.5826 -28.7556 34.8091 -145.5291 -88.738 90.9238 52.8614 173.6356 -67.1777 175.3898 -63.836 55.3507 -57.3003 63.4739 -177.3394 -56.9061 177.0213 60.7554 -179.4168 54.5106 -61.7554 62.0321 -64.0405 179.6936 176.0597 54.6822 -62.2267 -64.9393 173.6832 56.7742 53.9516 -67.4259 175.6651 19.7181 137.5997 -97.2927 -100.693 17.1886 142.2962 140.9127 -101.2058 23.9019 53.0173 -69.537 174.8402 177.9855 55.4313 -60.1915 -64.8241 172.6217 56.9988 -24.1643 159.0108 -149.1829 33.9922 92.9701 -83.8548 -174.2452 6.0879 65.7225 -113.9445 -55.0954 125.2377 64.1175 -176.3684 -56.4957 179.5461 -60.9398 58.9329 -61.2702 58.244 178.1167 51.4292 171.1621 -69.1976 -63.3947 56.3381 175.9785 177.1214 -63.1458 56.4946 -53.5354 68.8516 -175.7284 68.5401 -169.0729 -53.653 -175.4518 -53.0648 62.3551 43.1145 -78.3504 166.4643 164.8835 43.4185 -71.7668 -78.7756 159.7595 44.5742 3.1189 -177.8955 179.9864 -1.028 177.9559 -1.8646 1.0677 -178.7528 -12.5625 168.4254 109.6831 -69.329 -135.6968 45.2912 0.384 -179.7154 179.4218 -0.6776 -0.4381 179.7148 179.3849 -0.4623 -179.8717 0.2609 0.2251 -179.6422 179.9111 -0.2396 -0.2448 179.6045 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 306 306 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 51 51 51 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= 18915 NPrTT= 94962 LenC2= 16301 LenP2D= 51365. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 286 RedAO= T EigKep= 3.99D-04 NBF= 286 NBsUse= 286 1.00D-06 EigRej= -1.00D+00 NBFU= 286 Using GEDIIS/GDIIS optimizer. local minimum Step number 8 out of a maximum of 306 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00231 0.00303 0.00328 0.00379 0.00442 0.00498 0.00566 0.00652 0.01007 0.01068 0.01214 0.01423 0.01531 0.01634 0.01959 0.02048 0.02062 0.02073 0.02096 0.02106 0.02112 0.02122 0.02499 0.02982 0.03215 0.03428 0.03738 0.03933 0.04082 0.04123 0.04377 0.04415 0.04619 0.04745 0.05020 0.05072 0.05159 0.05297 0.05385 0.05438 0.05485 0.05525 0.05545 0.05622 0.05645 0.05681 0.05743 0.05873 0.05993 0.06851 0.07279 0.07641 0.07721 0.07902 0.07968 0.08180 0.08415 0.08494 0.09572 0.09944 0.10590 0.11185 0.11579 0.11838 0.13105 0.13842 0.14604 0.15232 0.15843 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16004 0.16015 0.16052 0.16075 0.16199 0.16403 0.16442 0.17730 0.18700 0.18844 0.19812 0.21082 0.22536 0.23378 0.24301 0.24619 0.24988 0.25027 0.25263 0.25476 0.26538 0.27072 0.27391 0.27611 0.27634 0.27762 0.28372 0.28689 0.29035 0.29295 0.29428 0.29583 0.30976 0.31306 0.31321 0.32026 0.32350 0.32573 0.32597 0.32848 0.32941 0.32962 0.33026 0.33070 0.33142 0.33618 0.33746 0.33780 0.33823 0.33953 0.34038 0.34085 0.34200 0.34201 0.34232 0.34273 0.34310 0.34395 0.34473 0.35026 0.35379 0.35676 0.39284 0.39684 0.41485 0.44067 0.45373 0.45804 0.47145 0.50780 0.86294 RFO step: Lambda=-1.16130510D-07. 1 2 0.00062601 0.00000027 0.00000027 0.00000016 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 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 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 2.37243 2.65858 2.76542 2.94591 2.90738 2.92990 2.10810 2.91563 2.90614 2.95567 2.95642 2.91578 2.10020 2.96062 2.09308 2.08747 2.94676 2.90677 2.10936 2.95101 2.92609 2.94177 2.93703 2.09543 2.09043 2.09335 2.09063 2.91392 2.09143 2.09688 2.08663 2.08785 2.08332 2.70365 2.67607 2.88829 2.09821 2.09190 2.09015 2.08784 2.08923 2.08916 2.08691 2.08955 2.66671 2.66906 2.06890 2.66964 2.07112 2.67338 2.06747 2.09347 2.09350 2.07885 2.04709 1.95214 1.81629 1.85131 2.11722 1.85197 1.85793 1.90804 1.76392 1.98695 2.04303 1.92628 1.83292 1.88495 1.98764 1.90814 1.90346 1.90119 1.87715 1.80867 1.93879 1.96767 1.93302 1.94353 1.87320 1.96314 1.94074 1.83636 1.98625 1.85421 1.87203 1.81237 1.98876 1.94206 1.92678 1.88061 1.90871 1.92827 1.90365 1.93490 1.91146 1.92273 1.86148 2.20235 2.16944 1.91137 1.98039 1.90457 1.91378 1.92739 1.88173 1.85147 1.92239 1.93027 1.90485 1.91227 1.92487 1.86853 1.96496 1.90474 1.94356 1.88283 1.87862 1.88659 2.11156 2.11584 2.05508 1.97922 1.89813 1.92895 1.89202 1.91103 1.84955 1.92472 1.92567 1.94831 1.89340 1.88513 1.88504 1.95255 1.92423 1.91686 1.88576 1.88562 1.89749 2.12956 2.09129 2.06213 2.14142 2.08620 2.05556 2.11852 2.10231 2.06236 2.07286 2.08893 2.12139 2.01608 2.17991 2.08720 1.94483 1.94463 1.83581 1.91013 1.91361 1.91348 -3.13864 0.00058 1.07135 -1.06761 -3.13960 -1.09641 3.02192 1.06661 2.87146 0.70660 -1.24871 0.91516 -1.24969 3.07818 1.05230 -3.11396 -1.01397 -3.07732 -0.96039 1.13959 -0.95887 1.15806 -3.02515 -0.71405 1.36228 -2.81762 -2.93015 -0.85382 1.24947 1.23745 -2.96940 -0.86611 0.97947 -1.12246 3.11612 2.96995 0.86802 -1.17659 -1.21882 2.96243 0.91783 2.70483 -0.44388 0.63511 -2.51360 -1.50812 1.62636 0.92356 3.01362 -1.18824 3.07669 -1.11644 0.96489 -0.98972 1.10034 -3.10153 -0.93701 3.09516 1.07404 -3.10541 0.92677 -1.09436 1.13369 -1.11732 -3.13844 3.02918 0.91281 -1.13841 -1.14740 3.01941 0.96820 0.91188 -1.20450 3.02747 0.42125 2.51816 -1.59723 -1.65904 0.43786 2.60566 2.54109 -1.64519 0.52262 0.89098 -1.26618 2.99603 3.11810 0.96095 -1.06003 -1.10925 3.01678 0.99580 -0.39847 2.78450 -2.63711 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0.00014 0.00019 -0.00005 -0.00001 0.00002 -0.00003 -0.00006 0.00006 -0.00001 0.00005 -0.00001 0.00013 -0.00017 0.00022 -0.00002 0.00007 -0.00005 0.00002 -0.00001 -0.00003 0.00000 0.00001 0.00005 0.00004 0.00006 0.00004 -0.00001 0.00004 0.00001 -0.00002 0.00008 0.00002 0.00003 0.00003 -0.00001 0.00003 -0.00007 0.00000 -0.00001 0.00001 0.00005 0.00003 0.00004 0.00005 0.00004 0.00002 0.00000 -0.00004 -0.00006 0.00004 -0.00005 0.00005 0.00007 0.00010 0.00018 -0.00018 0.00027 0.00000 -0.00038 0.00012 0.00010 -0.00011 0.00008 -0.00011 -0.00009 0.00019 -0.00012 -0.00001 -0.00018 0.00002 0.00009 -0.00010 0.00015 -0.00002 0.00009 -0.00002 -0.00011 -0.00006 0.00028 -0.00011 0.00028 -0.00033 -0.00008 -0.00005 0.00007 0.00000 -0.00009 -0.00003 0.00010 0.00010 0.00000 -0.00010 -0.00014 -0.00003 0.00008 0.00005 -0.00003 0.00009 -0.00016 -0.00003 0.00001 0.00001 0.00005 0.00013 -0.00003 -0.00013 -0.00006 0.00003 0.00005 0.00014 -0.00001 0.00000 0.00000 -0.00006 -0.00017 0.00018 -0.00003 0.00003 0.00005 -0.00005 0.00001 0.00003 -0.00002 0.00001 0.00002 0.00013 0.00001 -0.00017 -0.00005 0.00003 0.00005 -0.00009 -0.00004 0.00013 0.00001 0.00003 -0.00004 0.00011 -0.00004 -0.00007 0.00003 -0.00001 -0.00002 0.00005 0.00005 -0.00010 -0.00004 -0.00001 0.00012 -0.00009 0.00002 0.00001 -0.00022 -0.00018 0.00001 0.00016 0.00008 0.00019 -0.00028 0.00013 0.00033 -0.00014 0.00027 0.00026 -0.00021 0.00020 -0.00021 0.00004 -0.00009 -0.00039 -0.00013 -0.00027 -0.00027 -0.00002 -0.00015 0.00018 0.00002 0.00004 0.00034 0.00017 0.00020 0.00023 0.00007 0.00009 0.00020 0.00029 0.00013 0.00066 0.00076 0.00059 0.00036 0.00045 0.00028 -0.00010 -0.00002 -0.00048 -0.00040 -0.00036 -0.00028 0.00058 0.00052 0.00058 0.00058 0.00052 0.00058 0.00067 0.00060 0.00066 -0.00005 -0.00021 -0.00014 -0.00030 -0.00046 -0.00039 -0.00018 -0.00034 -0.00027 -0.00035 -0.00023 -0.00038 -0.00007 0.00005 -0.00010 -0.00020 -0.00009 -0.00023 -0.00018 0.00027 0.00029 -0.00005 0.00040 0.00041 -0.00006 0.00039 0.00041 0.00028 0.00034 0.00020 0.00047 0.00053 0.00039 0.00038 0.00043 0.00030 0.00029 0.00059 0.00024 0.00054 0.00028 0.00058 0.00017 0.00009 -0.00027 -0.00034 -0.00013 -0.00021 0.00090 0.00086 0.00091 0.00119 0.00114 0.00119 0.00091 0.00086 0.00091 0.00093 0.00096 0.00092 0.00125 0.00127 0.00123 0.00115 0.00118 0.00114 -0.00034 -0.00045 -0.00033 -0.00034 -0.00044 -0.00033 -0.00029 -0.00040 -0.00028 0.00085 0.00105 0.00099 0.00071 0.00091 0.00085 0.00091 0.00110 0.00104 0.00052 0.00035 0.00023 0.00006 -0.00028 -0.00036 0.00001 -0.00007 -0.00112 -0.00095 -0.00140 -0.00123 -0.00134 -0.00117 -0.00005 -0.00002 -0.00022 -0.00018 -0.00010 -0.00014 -0.00001 -0.00005 0.00000 -0.00003 -0.00003 -0.00007 0.00007 0.00011 0.00010 0.00015 2.37254 2.65863 2.76545 2.94565 2.90748 2.92993 2.10808 2.91551 2.90629 2.95586 2.95637 2.91577 2.10022 2.96060 2.09302 2.08753 2.94675 2.90683 2.10935 2.95114 2.92592 2.94199 2.93701 2.09550 2.09038 2.09337 2.09062 2.91389 2.09144 2.09689 2.08668 2.08789 2.08337 2.70369 2.67606 2.88832 2.09821 2.09188 2.09023 2.08786 2.08926 2.08919 2.08691 2.08957 2.66664 2.66907 2.06889 2.66965 2.07117 2.67341 2.06752 2.09352 2.09355 2.07887 2.04709 1.95210 1.81622 1.85135 2.11718 1.85202 1.85800 1.90814 1.76409 1.98677 2.04330 1.92628 1.83254 1.88507 1.98774 1.90802 1.90354 1.90109 1.87705 1.80887 1.93867 1.96766 1.93284 1.94355 1.87329 1.96303 1.94089 1.83634 1.98634 1.85419 1.87192 1.81230 1.98903 1.94195 1.92706 1.88028 1.90863 1.92822 1.90373 1.93490 1.91137 1.92270 1.86158 2.20245 2.16944 1.91127 1.98025 1.90453 1.91386 1.92744 1.88170 1.85156 1.92224 1.93024 1.90486 1.91228 1.92493 1.86866 1.96494 1.90461 1.94350 1.88287 1.87868 1.88673 2.11155 2.11584 2.05507 1.97916 1.89796 1.92913 1.89199 1.91106 1.84960 1.92467 1.92568 1.94834 1.89338 1.88513 1.88506 1.95268 1.92423 1.91669 1.88571 1.88565 1.89754 2.12947 2.09125 2.06226 2.14143 2.08624 2.05552 2.11862 2.10227 2.06230 2.07289 2.08892 2.12137 2.01612 2.17995 2.08711 1.94479 1.94462 1.83593 1.91004 1.91363 1.91349 -3.13887 0.00040 1.07135 -1.06745 -3.13952 -1.09622 3.02164 1.06674 2.87178 0.70646 -1.24844 0.91542 -1.24990 3.07838 1.05208 -3.11391 -1.01407 -3.07771 -0.96052 1.13932 -0.95915 1.15804 -3.02530 -0.71387 1.36230 -2.81757 -2.92982 -0.85365 1.24967 1.23768 -2.96934 -0.86602 0.97967 -1.12217 3.11625 2.97061 0.86878 -1.17599 -1.21847 2.96288 0.91811 2.70473 -0.44390 0.63463 -2.51400 -1.50848 1.62607 0.92415 3.01414 -1.18767 3.07728 -1.11592 0.96546 -0.98905 1.10094 -3.10087 -0.93706 3.09495 1.07389 -3.10571 0.92630 -1.09475 1.13352 -1.11765 -3.13871 3.02883 0.91257 -1.13879 -1.14747 3.01946 0.96810 0.91167 -1.20458 3.02724 0.42108 2.51843 -1.59693 -1.65910 0.43826 2.60608 2.54103 -1.64480 0.52303 0.89126 -1.26584 2.99623 3.11858 0.96148 -1.05964 -1.10888 3.01721 0.99609 -0.39817 2.78509 -2.63688 0.54639 1.60083 -1.49909 -3.12978 0.01869 1.01457 -2.12014 -1.06865 2.07983 1.14395 -3.04794 -0.95170 -3.10764 -1.01634 1.07990 -1.04168 1.04963 -3.13732 0.86393 2.96287 -1.22984 -1.11172 0.98721 3.07769 3.07655 -1.10770 0.98278 -0.90291 1.24161 -3.02595 1.19434 -2.94432 -0.92870 -3.04662 -0.90210 1.11352 0.79489 -1.31120 2.94846 2.92183 0.81575 -1.20778 -1.30865 2.86845 0.84492 0.06194 -3.10193 -3.11992 -0.00061 3.10344 -0.03662 0.00222 -3.13784 -0.25864 2.90487 1.85081 -1.26886 -2.42209 0.74142 -0.00139 3.13967 3.11878 -0.02335 -0.00180 3.14159 3.13829 -0.00151 3.14123 0.00183 0.00016 -3.13924 -3.13943 -0.00025 0.00033 3.13951 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000111 0.000014 0.004172 0.000626 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.929332e-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 1 2 2 3 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 11 11 12 12 12 13 13 13 14 14 15 15 15 16 16 16 17 17 17 18 19 19 20 20 21 21 23 23 23 10 22 23 4 5 6 24 9 10 13 7 12 25 8 26 27 11 14 28 10 16 17 11 29 30 31 32 15 33 34 35 36 37 18 19 18 38 39 40 41 42 43 44 45 20 21 46 22 47 22 48 49 50 51 1.2554 1.4069 1.4634 1.5589 1.5385 1.5504 1.1156 1.5429 1.5379 1.5641 1.5645 1.543 1.1114 1.5667 1.1076 1.1046 1.5594 1.5382 1.1162 1.5616 1.5484 1.5567 1.5542 1.1089 1.1062 1.1078 1.1063 1.542 1.1067 1.1096 1.1042 1.1048 1.1024 1.4307 1.4161 1.5284 1.1103 1.107 1.1061 1.1048 1.1056 1.1055 1.1043 1.1057 1.4112 1.4124 1.0948 1.4127 1.096 1.4147 1.0941 1.1078 1.1078 1.1001 -DE/DX = 0.0001|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 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 22 4 4 4 5 5 6 3 3 3 9 9 10 3 3 3 7 7 12 3 3 3 8 8 26 5 5 5 11 11 14 6 6 6 10 10 16 4 4 4 11 11 29 1 1 4 7 7 7 9 9 31 5 5 5 15 15 33 4 4 4 35 35 36 7 7 18 12 12 12 18 18 38 8 8 8 40 40 41 8 8 8 43 43 44 14 14 15 14 14 21 18 18 22 19 19 22 2 2 20 2 2 2 49 49 50 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 9 9 9 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 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 23 23 23 23 5 6 24 6 24 24 9 10 13 10 13 13 7 12 25 12 25 25 8 26 27 26 27 27 11 14 28 14 28 28 10 16 17 16 17 17 11 29 30 29 30 30 4 8 8 9 31 32 31 32 32 15 33 34 33 34 34 35 36 37 36 37 37 18 19 19 18 38 39 38 39 39 40 41 42 41 42 42 43 44 45 44 45 45 15 20 20 21 46 46 22 47 47 22 48 48 20 21 21 49 50 51 50 51 51 117.2896 111.8493 104.0655 106.0724 121.3081 106.11 106.4516 109.3228 101.065 113.8436 117.0569 110.3677 105.0187 107.9996 113.8833 109.3283 109.0602 108.9304 107.5525 103.6294 111.0845 112.7394 110.7542 111.3561 107.3267 112.4796 111.1962 105.2157 113.8038 106.2381 107.2593 103.8411 113.9474 111.2716 110.3965 107.7511 109.361 110.4817 109.0713 110.8615 109.5188 110.1643 106.6551 126.1853 124.2999 109.5134 113.4679 109.1236 109.6515 110.4314 107.8152 106.0813 110.1451 110.5963 109.14 109.5651 110.287 107.059 112.5842 109.1333 111.3579 107.8784 107.6372 108.0935 120.9834 121.2288 117.7472 113.4008 108.7546 110.5207 108.4048 109.494 105.9716 110.2781 110.3328 111.6301 108.4841 108.0098 108.0046 111.8728 110.2501 109.828 108.0461 108.0381 108.7183 122.0148 119.8222 118.1512 122.6944 119.5306 117.775 121.382 120.4533 118.1647 118.7662 119.687 121.5467 115.5127 124.8994 119.5878 111.4307 111.4192 105.1843 109.4423 109.6418 109.6342 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 23 23 22 22 22 5 5 5 6 6 6 24 24 24 4 4 4 6 6 6 24 24 24 4 4 4 5 5 5 24 24 24 3 3 3 10 10 10 13 13 13 3 3 9 9 13 13 3 3 3 9 9 9 10 10 10 3 3 3 12 12 12 25 25 25 3 3 3 7 7 7 25 25 25 3 3 3 26 26 26 27 27 27 5 5 5 14 14 14 28 28 28 5 5 11 11 28 28 6 6 16 16 17 17 6 6 6 10 10 10 17 17 17 6 6 6 10 10 10 16 16 16 4 4 4 29 29 29 30 30 30 5 5 5 33 33 33 34 34 34 7 7 19 19 7 7 18 18 12 12 38 38 39 39 14 14 15 15 14 14 46 46 18 18 47 47 19 19 48 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 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 14 14 15 15 15 15 15 15 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 22 22 23 23 23 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 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 13 13 13 13 13 13 13 13 13 7 7 7 7 7 7 7 7 7 12 12 12 12 12 12 12 12 12 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 11 11 11 14 14 14 14 14 14 10 10 10 10 10 10 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 11 11 11 11 11 11 11 11 11 15 15 15 15 15 15 15 15 15 18 18 18 18 19 19 19 19 18 18 18 18 18 18 20 20 20 20 21 21 21 21 22 22 22 22 22 22 22 20 21 49 50 51 9 10 13 9 10 13 9 10 13 7 12 25 7 12 25 7 12 25 8 26 27 8 26 27 8 26 27 11 29 30 11 29 30 11 29 30 1 8 1 8 1 8 35 36 37 35 36 37 35 36 37 11 14 28 11 14 28 11 14 28 15 33 34 15 33 34 15 33 34 10 16 17 10 16 17 10 16 17 9 31 32 9 31 32 9 31 32 18 19 18 19 18 19 1 4 1 4 1 4 40 41 42 40 41 42 40 41 42 43 44 45 43 44 45 43 44 45 7 31 32 7 31 32 7 31 32 18 38 39 18 38 39 18 38 39 15 20 15 20 21 46 21 46 14 20 14 20 14 20 22 47 22 47 22 48 22 48 2 21 2 21 2 20 2 -179.831 0.0334 61.3836 -61.1698 -179.8856 -62.8198 173.1432 61.1121 164.5223 40.4852 -71.5459 52.4349 -71.6021 176.3667 60.2922 -178.4165 -58.0965 -176.3176 -55.0264 65.2937 -54.9394 66.3518 -173.3281 -40.9122 78.0528 -161.4375 -167.8853 -48.9203 71.5894 70.9006 -170.1344 -49.6247 56.1195 -64.3121 178.5405 170.1656 49.734 -67.4134 -69.8334 169.735 52.5876 154.9754 -25.4324 36.3893 -144.0185 -86.4088 93.1835 52.9163 172.6677 -68.0814 176.2815 -63.967 55.2839 -56.7067 63.0447 -177.7044 -53.6868 177.3398 61.5377 -177.9268 53.0998 -62.7023 64.9559 -64.0175 -179.8196 173.5594 52.3 -65.226 -65.741 172.9996 55.4735 52.2467 -69.0127 173.4613 24.1359 144.2797 -91.5143 -95.0562 25.0876 149.2936 145.5939 -94.2623 29.9437 51.0492 -72.5466 171.6596 178.6542 55.0584 -60.7353 -63.5555 172.8487 57.0549 -22.8304 159.5401 -151.0953 31.2753 91.7049 -85.9245 -179.3328 1.0656 58.146 -121.4556 -61.2212 119.1771 65.4914 -174.6829 -54.5806 -178.1229 -58.2972 61.805 -59.7356 60.0901 -179.8077 49.4463 169.705 -70.5171 -63.7686 56.4901 176.268 176.2076 -63.5337 56.2442 -51.7135 71.1647 -173.3553 68.45 -168.6719 -53.1918 -174.542 -51.6639 63.8162 45.4949 -75.1861 168.8778 167.3678 46.6869 -69.2492 -75.0322 164.2869 48.3508 3.5189 -177.7479 -178.7715 -0.0383 177.8301 -2.0773 0.1264 -179.7809 -14.7548 166.4917 106.1235 -72.63 -138.699 42.5475 -0.0764 179.8911 178.7054 -1.3271 -0.0976 180.0075 179.8114 -0.0836 179.9789 0.1068 0.0107 -179.8614 -179.88 -0.0207 0.0129 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 284.22349999999983 AuxInfo=1/0/N:16,17,13,23,15,21,12,19,11,9,20,6,18,22,14,7,5,3,10,8,4,1,2/E:(1,2)/CRV:6.3,8.3,11.3,13.3,14.3,15.3,19.3,22.1/rA:51O1OCCCCCCCC3CCCC3CCCC3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s3;s5;s6;s4;s1s4s8;s7s9;s5;s4;s7;s12;s8;s8;s14s15;s14;s18;s19;s2s20s21;s2;s3;s5;s6;s6;s7;s9;s9;s11;s11;s12;s12;s13;s13;s13;s15;s15;s16;s16;s16;s17;s17;s17;s19;s20;s21;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.7647209 0.1179349 0.1085301 -9.91110 -9.90553 -9.90143 -9.89952 -9.89757 -9.89637 -9.89392 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0.07322 0.01164 0.03246 0.00928 -0.02102 -0.04197 -0.00005 -0.06859 0.13845 -0.20883 -0.21783 -0.02699 0.00837 -0.22298 0.10367 0.08402 -0.07027 -0.21011 0.99295 -0.29018 0.15544 -0.28941 -0.14921 -0.11308 0.00458 0.06885 0.06278 0.14924 0.42712 0.15902 0.49933 0.02532 0.06669 -0.23988 -0.01082 -0.27395 -0.12875 0.01345 0.00876 0.08630 -0.10677 -0.20658 -0.03267 -0.16267 0.05776 -0.00342 0.08780 0.00217 0.00196 0.21519 0.00111 0.00084 0.02066 -0.00481 0.00131 0.00292 -0.00030 -0.00182 -0.00231 -0.00014 -0.00008 0.00029 0.00034 0.00036 0.00343 0.00086 0.00304 -0.00268 0.00430 0.00113 -0.00249 -0.00054 0.01040 0.00009 -0.00002 0.00006 -0.00031 0.00246 0.00009 -0.00001 0.00031 0.00021 0.00011 0.00012 -0.00100 0.00068 0.00174 0.00012 0.00003 0.00013 -0.00012 0.00023 0.00003 0.00012 0.00002 0.00002 0.00093 -0.00636 -0.00218 0.00005 0.00090 -0.00117 -0.00116 -0.00094 -0.00079 0.00142 -0.00746 0.00727 0.01167 0.00542 0.01236 0.00738 -0.00768 -0.01897 0.00558 -0.01709 -0.00322 -0.00621 -0.00281 0.03452 0.01118 0.01267 -0.00227 0.01286 -0.02801 0.03550 -0.00435 -0.03864 -0.02935 0.14667 -0.00364 0.02896 -0.01426 0.00461 0.00257 -0.00911 0.06906 -0.01213 0.01656 0.01226 -0.01631 -0.04753 -0.00483 -0.01151 -0.00717 -0.01398 -0.03573 -0.03738 -0.03051 -0.00631 -0.06576 -0.03187 -0.00468 -0.01180 -0.01139 0.00059 0.00203 0.00057 0.00305 -0.00210 0.00508 0.15196 -0.02470 0.01251 -0.03826 0.00089 -0.59131 -0.25883 -0.15927 0.10974 -0.00723 0.02715 0.11297 -0.18792 -0.10190 0.05657 -0.16466 -0.00698 -0.09726 0.08569 -0.81678 0.12450 -0.75760 0.45583 -1.00656 -0.10212 -0.26926 -0.09181 -0.18025 0.46489 0.03728 0.21539 -0.33629 -0.32294 0.37381 -0.45907 0.11597 -0.00443 0.38093 -0.11863 -0.19212 -0.00715 -0.10300 0.13271 0.34199 0.00122 0.03479 -0.11513 0.27475 -0.26022 0.28943 0.28027 0.36762 0.13600 0.23900 0.23206 0.09566 0.22549 -0.36783 -0.17994 0.76459 0.28061 0.28191 0.27125 -0.33938 0.05810 0.37207 0.68474 -0.50406 0.08761 0.06670 0.09369 0.85380 0.36095 0.30209 -0.30334 -0.22074 0.02675 -0.56291 -0.68931 0.19992 0.03904 0.41757 0.19319 -0.54686 -0.26006 -0.56900 0.19815 0.03455 -0.32129 -0.11926 0.15786 -0.00277 -0.17402 0.22210 0.26564 0.07961 -0.00442 -0.02081 -0.40690 -0.32808 0.30924 -0.10866 -0.31794 0.21476 -0.05084 0.15331 0.12545 -0.12158 0.02996 -0.03598 0.38758 -0.35830 -0.17510 -0.07053 -0.10232 -0.20834 -0.15579 -0.37183 0.22058 0.06642 0.45721 -0.78176 -1.25666 0.26519 0.16852 -0.23317 -0.15919 0.06767 0.02904 -0.09661 -0.20521 0.03059 -0.01521 0.20462 0.44094 0.57722 0.01380 -0.24960 0.60378 -0.33749 0.17997 0.26190 0.34285 -1.72756 0.76121 -0.26041 0.52679 0.36096 0.38856 0.22940 -0.01787 0.04794 -0.33082 -1.01347 -0.25145 -1.24385 -0.14426 -0.16907 0.49074 0.00570 0.57179 0.25857 -0.14337 -0.13192 -0.30020 0.11442 0.32734 0.09123 0.06372 0.00335 -0.03430 -0.15789 -0.03768 0.00308 -0.28089 -0.00639 -0.00829 -0.12306 0.03604 -0.00939 -0.02117 0.00157 0.01781 0.01773 0.00076 0.00034 -0.00275 0.00088 0.00799 -0.01181 0.00203 -0.04622 0.02450 -0.04796 0.01752 0.05194 0.00191 -0.00660 1 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 46 H 1S 2S 47 H 1S 2S 48 H 1S 2S 49 H 1S 2S 50 H 1S 2S 51 H 1S 2S 1 2.1582 0.9839 0.2945 2.3901 -140.7866 -137.1739 -138.2424 -21.3174 -2.8334 -0.4740 -2.0523 1.5604 0.4919 -21.3174 -2.8334 -0.4740 226.0584 8.9776 0.1293 44.7180 -2.0534 10.4751 -3.8267 -1.0907 1.7895 7.4600 -10219.8778 -1576.8514 -604.4420 -614.1307 -68.3950 58.0540 -3.9605 -32.3675 -3.6612 -2142.2037 -1953.6115 -364.6099 -33.6683 -25.9828 39.8888 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 284.22349999999983 AuxInfo=1/0/N:16,17,13,23,15,21,12,19,11,9,20,6,18,22,14,7,5,3,10,8,4,1,2/E:(1,2)/CRV:6.3,8.3,11.3,13.3,14.3,15.3,19.3,22.1/rA:51O1OCCCCCCCC3CCCC3CCCC3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s3;s5;s6;s4;s1s4s8;s7s9;s5;s4;s7;s12;s8;s8;s14s15;s14;s18;s19;s2s20s21;s2;s3;s5;s6;s6;s7;s9;s9;s11;s11;s12;s12;s13;s13;s13;s15;s15;s16;s16;s16;s17;s17;s17;s19;s20;s21;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.7534089 0.1146818 0.1055547 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= 269 270 270 271 271 MxSgAt= 51 MxSgA2= 51. 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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= 18915 NPrTT= 94962 LenC2= 16223 LenP2D= 50974. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 286 RedAO= T EigKep= 4.11D-04 NBF= 286 NBsUse= 286 1.00D-06 EigRej= -1.00D+00 NBFU= 286 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= 270 270 270 271 271 MxSgAt= 51 MxSgA2= 51. 1 Closed 1 0 1 -965.692821524175 -965.820344383060 -0.127522858885 -966.110060425303 -0.289716042243 -966.098136896238 0.011923529065 -966.170196674592 -0.072059778355 -966.172685825942 -0.002489151349 -966.172912175413 -0.000226349472 -966.172979383768 -0.000067208355 -966.172982439740 -0.000003055972 -966.173377009994 -0.000394570254 -966.173388282028 -0.000011272034 -966.173387061414 0.000001220614 -966.173388489443 -0.000001428029 -966.173388524629 -0.000000035186 -966.173388525731 -0.000000001102 -966.173388525864 -0.000000000132 -966.173388525881 -0.000000000017 -966.173388525805 0.000000000075 -966.173388526 18 9.621296871664e+02 -6.233804360339e+03 2.312502685880e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 267472 IEndB= 267472 NGot= 402653184 MDV= 402484435 LenX= 402484435 LenY= 402402198 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 8.49108559e-01 3.87111693e-01 1.15867972e-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 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.049850398 -0.058437249 -0.013430568 0.010271057 0.006326796 0.002728425 0.000351765 -0.002561383 0.004298492 -0.002735526 0.001856632 -0.015699690 -0.001230809 0.002156805 -0.009945571 0.000763705 0.002479245 -0.000068950 -0.003902038 0.000357503 0.000360174 0.005003348 0.001947944 0.002782952 -0.004843589 -0.009793916 0.000209434 0.050898094 0.054067082 0.012099632 0.002599857 -0.005933649 -0.002055843 -0.001742653 0.003542287 0.002931154 0.004502152 0.001915138 0.006920394 -0.003233435 -0.000630373 -0.002153716 -0.002873850 0.013491594 0.001994926 -0.009684809 -0.001065025 0.002984296 -0.006713092 -0.001682859 -0.005581277 0.001704903 0.005012600 0.000838013 -0.000846163 -0.007705379 -0.001417959 -0.004064260 -0.008480269 -0.002457330 0.001895675 -0.003649426 -0.000853657 0.000380060 0.012997107 0.003201076 0.005162955 0.012162911 0.003259904 0.000265547 -0.002304356 0.005406387 0.000406802 0.001605803 -0.004158107 0.000060321 -0.000911610 0.004057768 -0.001017904 0.002401110 -0.002344319 -0.003944011 0.000783509 0.004959639 0.000043415 0.002324552 -0.001642634 0.000498253 -0.000724406 0.000718006 0.001831736 0.000252621 -0.000600760 -0.002399220 -0.000329568 0.000416879 -0.000226595 0.000844331 0.001144661 -0.000190051 -0.002761473 -0.001948153 -0.002282231 0.003991511 0.003501591 -0.003279410 -0.004366473 -0.000152342 0.002487573 -0.000428118 0.002227417 -0.001385645 -0.000153720 -0.001040995 0.000744863 -0.001277802 0.001363787 -0.000867455 0.007212000 -0.000668598 -0.003709305 -0.002898284 -0.000976942 0.002989481 -0.001000666 0.005158202 0.004991150 -0.000687483 -0.004963983 -0.002679358 -0.003236644 0.000064423 -0.001251380 0.007122739 0.001410944 0.000212850 -0.001093794 -0.000038043 0.002410278 0.004040049 0.001031683 0.005020535 -0.005604383 -0.000616229 0.002625350 -0.006429167 -0.006581911 0.001134361 -0.008655059 0.003852116 0.005697103 -0.006089336 -0.000524798 0.058437249 0.009691265 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -966.186201842083 -966.186229650251 -0.000027808168 -966.186229586938 0.000000063313 -966.186229755661 -0.000000168723 -966.186229774657 -0.000000018995 -966.186229780350 -0.000000005693 -966.186229780501 -0.000000000152 -966.186229780519 -0.000000000018 -966.186229780531 -0.000000000012 -966.186229781 9 9.611452143829e+02 -6.189595979690e+03 2.290960783275e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 267472 IEndB= 267472 NGot= 402653184 MDV= 402484435 LenX= 402484435 LenY= 402402198 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.786843 -18.752326 -9.975227 -9.956437 -9.947862 -9.918427 -9.912722 -9.908234 -9.904774 -9.901677 -9.901432 -9.899995 -9.899522 -9.898356 -9.896795 -9.894121 -9.893184 -9.892368 -9.892311 -9.891798 -9.891223 -9.887805 -9.886295 -0.961842 -0.946945 -0.792699 -0.776248 -0.741886 -0.723360 -0.700664 -0.682299 -0.672731 -0.651593 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1.283366 1.315713 1.337225 1.347464 1.366115 1.406798 1.451181 1.464306 1.486796 1.530441 1.635082 1.645569 1.750172 1.797292 22.337510 22.467609 22.515660 22.548856 22.575062 22.579290 22.597712 22.613803 22.633709 22.640654 22.650163 22.666255 22.685510 22.705967 22.716772 22.719259 22.741036 22.756356 22.763690 22.772819 22.814799 41.564479 41.573061 29.116555 29.116492 15.954015 15.956486 15.958360 15.958443 15.956543 15.954544 15.957562 15.953946 15.956306 15.956898 15.954138 15.953956 15.956583 15.956299 15.957354 15.956914 15.956824 15.952852 15.955777 15.956321 15.956286 2.538353 2.645966 1.344062 1.460740 1.411551 1.387139 1.458397 1.517936 1.576008 1.521293 1.463302 1.501123 1.389770 1.422511 1.542402 1.453280 1.390926 1.517538 1.406420 1.414909 1.250993 1.328738 1.311047 1.236145 1.023189 1.344547 1.244339 1.157523 1.171406 1.123035 1.184034 1.244044 1.314610 1.126270 1.240356 1.328711 1.134895 1.293513 1.126592 1.211976 1.253833 1.083972 1.408157 1.155493 1.326132 1.258495 1.460677 1.252569 1.453182 1.388267 1.424759 1.394125 1.479682 1.414818 1.911011 1.243100 1.517162 1.560686 1.488382 1.183511 2.190419 1.655131 2.052429 1.354154 1.620125 1.883521 1.069468 1.141188 1.221323 1.129478 1.178429 1.368770 1.216579 1.373095 1.067019 1.103857 1.154868 1.214886 1.063475 1.163385 1.318396 1.149519 1.270985 1.248755 1.255760 1.185046 1.158089 1.132092 1.429679 1.376929 1.188510 1.273459 1.197409 1.259917 1.436621 1.322273 1.412653 1.397019 1.630361 1.266474 1.275608 1.396107 1.094902 1.483532 1.350612 1.380602 1.438539 1.135449 1.452195 1.517840 1.629715 1.658324 1.680457 1.401591 1.312591 1.441795 1.658442 1.445851 1.674127 1.443724 1.702778 1.755136 1.630204 1.518267 1.781042 1.609716 1.815033 1.763025 1.462901 1.708968 1.507450 1.810461 1.885880 1.943979 1.984417 2.249374 1.920762 2.041865 2.398689 1.903466 2.211117 2.504687 2.176185 2.308662 1.782615 1.992072 2.191981 2.042471 2.085504 1.752326 2.042579 2.128059 2.095724 2.016482 2.056922 2.394662 1.958479 2.491368 2.052151 2.225957 2.034116 1.864365 2.225648 2.098258 2.013163 2.132035 2.213234 2.085657 2.204931 2.270463 2.975211 2.281244 1.927341 2.215957 2.028084 2.094521 2.055442 2.467314 2.177821 2.355526 2.281198 2.683775 2.351044 2.392131 2.336525 2.759482 2.660052 2.603057 2.644384 2.841546 2.776042 2.555129 2.978714 2.883090 3.063414 2.822235 3.038530 2.883427 2.975482 2.948972 2.901449 2.908158 2.883974 2.568575 2.789000 2.844538 2.843024 2.806128 2.712960 2.865235 2.769068 2.706557 2.677295 2.696858 2.769610 2.874611 2.750354 2.757879 2.803341 2.706974 2.663023 2.893362 2.810069 2.888409 3.005633 2.823305 2.899465 2.859356 2.750294 3.068930 2.867112 2.902041 3.110398 3.017161 2.978349 3.006996 3.330933 3.235189 5.185950 5.333736 57.410649 57.413892 57.390727 57.414626 57.408033 57.406642 57.408962 57.411149 57.406793 57.397852 57.399072 57.405836 57.392686 57.391512 57.393224 57.388541 57.396993 57.395230 57.392056 57.400402 57.384458 105.841547 105.841367 9.611452143829D+02 PT6562.500S 2018-02-19T10:52:12.000+01:00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S|49 H 1S|2S|50 H 1S|2S|51 H 1S|2S 1.13244 0.85920 0.97556 0.82893 1.23678 1.20140 0.97305 0.30796 0.28199 0.33153 1.13228 0.85939 0.94326 0.89092 0.98919 1.15720 1.30493 0.16795 0.34314 0.47364 1.17431 0.81392 0.71554 0.62346 0.87668 0.85548 0.89017 0.06340 0.02348 0.14629 1.17430 0.81382 0.71914 0.53732 0.86771 0.88159 0.85640 -0.05728 -0.00746 -0.10864 1.17429 0.81395 0.71737 0.60167 0.86738 0.86717 0.89380 0.03845 0.01626 0.10026 1.17426 0.81407 0.71698 0.69615 0.85815 0.89657 0.91978 0.09482 0.19515 0.26779 1.17429 0.81393 0.71913 0.58911 0.87091 0.86925 0.89167 0.02942 0.08363 0.14795 1.17432 0.81389 0.72300 0.50221 0.87322 0.85443 0.86693 -0.05036 0.01235 -0.06642 1.17426 0.81411 0.71940 0.66398 0.86285 0.89863 0.90900 0.09743 0.16895 0.22614 1.17465 0.81352 0.79008 0.40714 0.90839 0.90301 0.64694 0.11788 0.07394 0.18711 1.17427 0.81412 0.72003 0.64435 0.87189 0.87930 0.91390 0.11108 0.14390 0.22218 1.17425 0.81414 0.71784 0.67265 0.87739 0.89067 0.90734 0.10168 0.15816 0.22152 1.17419 0.81419 0.72160 0.72543 0.93524 0.93270 0.86358 0.25508 0.26012 0.14432 1.17430 0.81375 0.74705 0.43720 0.90803 0.91171 0.79813 -0.06170 -0.15384 0.16610 1.17422 0.81413 0.72051 0.65948 0.88201 0.89291 0.91439 0.13360 0.17613 0.21928 1.17422 0.81420 0.72568 0.71160 0.90655 0.92764 0.88906 0.20920 0.24025 0.17714 1.17422 0.81422 0.72578 0.70718 0.91851 0.92813 0.87708 0.23979 0.23580 0.15466 1.17435 0.81377 0.75339 0.40476 0.92499 0.90617 0.77005 -0.13848 -0.10125 0.18807 1.17433 0.81393 0.74775 0.56515 0.92358 0.93788 0.77533 0.00592 0.15955 0.25228 1.17427 0.81395 0.74350 0.57846 0.92683 0.92186 0.80828 0.11013 0.22529 0.25318 1.17425 0.81404 0.74130 0.53951 0.93274 0.91245 0.82090 0.10191 0.12361 0.28605 1.17443 0.81393 0.77714 0.30243 0.77489 0.96208 0.81613 -0.05073 -0.08179 0.18342 1.17432 0.81428 0.75144 0.67817 0.83787 0.84340 0.97166 0.15048 0.13070 0.18633 0.51308 0.24752 0.51523 0.23365 0.51713 0.25668 0.51781 0.25233 0.51000 0.26623 0.51452 0.26612 0.51344 0.26394 0.51477 0.26236 0.51749 0.28451 0.51739 0.25883 0.51553 0.26137 0.51721 0.25323 0.51272 0.24349 0.51505 0.24786 0.51123 0.26492 0.51267 0.26062 0.51431 0.26106 0.51175 0.24900 0.51705 0.26513 0.51601 0.26127 0.51089 0.24466 0.51450 0.26454 0.52047 0.25928 0.51616 0.22004 0.52055 0.23384 0.51742 0.26168 0.51743 0.26133 0.51461 0.24319 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 O O C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.128835 -0.261902 -0.182739 0.323114 -0.090589 -0.633706 -0.189285 0.296435 -0.534740 -0.022663 -0.495010 -0.535642 -0.826445 0.259258 -0.586653 -0.775551 -0.775382 0.304186 -0.355697 -0.555743 -0.446772 0.328095 -0.538650 0.239394 0.251126 0.226183 0.229861 0.223771 0.219357 0.222622 0.222877 0.198008 0.223780 0.223102 0.229559 0.243783 0.237091 0.223848 0.226709 0.224625 0.239249 0.217825 0.222722 0.244449 0.220963 0.220250 0.263799 0.245613 0.220902 0.221239 0.242206 0.00000 -9.91843 -9.91272 -9.90823 -9.90477 -9.90168 -9.90143 -9.89999 -9.89952 -9.89836 -9.89680 -9.89412 -9.89318 -9.89237 -9.89231 -9.89180 -9.89122 -9.88781 -9.88629 -0.96184 -0.94694 -0.79270 -0.77625 -0.74189 -0.72336 -0.70066 -0.68230 -0.67273 -0.65159 -0.63684 -0.62067 -0.61745 -0.59650 -0.58093 -0.56334 -0.54939 -0.52563 -0.51355 -0.49473 -0.48689 -0.46604 -0.44754 -0.43240 -0.42541 -0.42417 -0.41110 -0.40877 -0.40465 -0.39906 -0.38947 -0.38613 -0.37668 -0.37560 -0.36809 -0.36747 -0.36141 -0.35572 -0.34930 -0.34253 -0.34200 -0.33395 -0.32664 -0.32513 -0.32123 -0.31785 -0.31546 -0.31035 -0.30925 -0.29605 -0.29142 -0.28597 -0.28511 -0.28027 -0.27353 -0.27046 -0.26220 -0.25547 -0.24609 -0.21215 -0.18790 -0.18323 -0.06130 -0.03335 -0.01780 0.04761 0.06701 0.07915 0.08231 0.08477 0.09281 0.09656 0.10148 0.10327 0.10898 0.11187 0.11363 0.11853 0.12235 0.12594 0.13199 0.13481 0.13870 0.14324 0.14404 0.14769 0.15431 0.15794 0.16196 0.16626 0.17057 0.17186 0.17579 0.17783 0.18371 0.18619 0.19003 0.19460 0.19560 0.20113 0.20456 0.20848 0.21065 0.21412 0.21913 0.22749 0.22932 0.23371 0.23495 0.23983 0.24637 0.25693 0.26232 0.26829 0.27656 0.28002 0.28248 0.28314 0.29455 0.29790 0.30171 0.30366 0.30826 0.31775 0.32060 0.32214 0.32756 0.33975 0.34567 0.34724 0.34974 0.35556 0.36445 0.36971 0.37941 0.38624 0.38833 0.39746 0.40107 0.40766 0.40986 0.41046 0.41523 0.42018 0.42673 0.43477 0.43637 0.44664 0.44949 0.45935 0.46691 0.47416 0.48861 0.49533 0.50317 0.50728 0.51205 0.52203 0.52768 0.53628 0.54367 0.54833 0.55367 0.56940 0.57412 0.58083 0.59231 0.60311 0.62166 0.63019 0.63538 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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 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S|49 H 1S|2S|50 H 1S|2S|51 H 1S|2S 1.13253 0.85913 0.97796 0.85393 1.22016 1.18369 0.96679 0.32889 0.30576 0.34714 1.13233 0.85936 0.94514 0.90125 0.97715 1.14430 1.30750 0.18263 0.34037 0.47799 1.17432 0.81391 0.71560 0.62823 0.87277 0.85224 0.89492 0.06358 0.02106 0.12224 1.17433 0.81382 0.71862 0.55487 0.86322 0.88023 0.84803 -0.07659 -0.01523 -0.07797 1.17431 0.81395 0.71706 0.60535 0.86249 0.86290 0.89689 0.03473 0.01271 0.12595 1.17429 0.81408 0.71667 0.70089 0.85046 0.89476 0.91578 0.09862 0.20455 0.25758 1.17432 0.81394 0.71862 0.60389 0.85982 0.86434 0.89462 0.02498 0.08035 0.13706 1.17437 0.81389 0.72178 0.52477 0.86734 0.84676 0.85696 -0.05189 0.01802 -0.05013 1.17429 0.81412 0.71961 0.67159 0.85616 0.89715 0.90680 0.09693 0.17118 0.21453 1.17473 0.81354 0.79018 0.43432 0.89862 0.89092 0.63150 0.09901 0.06538 0.19754 1.17429 0.81414 0.71964 0.64994 0.86561 0.87482 0.91562 0.11169 0.13952 0.22300 1.17427 0.81415 0.71824 0.67069 0.87301 0.88701 0.90553 0.10242 0.15269 0.21206 1.17423 0.81421 0.72105 0.73143 0.93121 0.92751 0.85048 0.25461 0.25355 0.14470 1.17435 0.81378 0.74549 0.47375 0.89719 0.90454 0.78973 -0.06384 -0.16383 0.17400 1.17425 0.81414 0.72085 0.66695 0.87552 0.88796 0.91436 0.13569 0.17913 0.21256 1.17426 0.81423 0.72481 0.71847 0.89141 0.92203 0.89024 0.19625 0.22881 0.19169 1.17426 0.81424 0.72502 0.71354 0.91748 0.92282 0.86020 0.24257 0.23141 0.14478 1.17440 0.81381 0.75169 0.43828 0.91475 0.89798 0.76523 -0.14337 -0.10812 0.19400 1.17436 0.81395 0.74734 0.57953 0.91571 0.93408 0.77035 0.01416 0.16462 0.25800 1.17430 0.81398 0.74273 0.58618 0.91937 0.91975 0.80429 0.10955 0.21859 0.25761 1.17430 0.81407 0.74201 0.55047 0.92433 0.90628 0.81123 0.09282 0.11222 0.28770 1.17446 0.81397 0.77443 0.32750 0.76469 0.95330 0.81268 -0.04909 -0.08043 0.18952 1.17435 0.81432 0.74814 0.68496 0.84623 0.82647 0.96230 0.15914 0.12993 0.19001 0.51556 0.26265 0.51671 0.24257 0.51431 0.26597 0.51539 0.25873 0.51215 0.27935 0.51321 0.27356 0.51284 0.26234 0.51440 0.26347 0.51700 0.28549 0.51611 0.26547 0.51392 0.26982 0.51313 0.26036 0.50955 0.24932 0.51257 0.25044 0.51158 0.26585 0.51344 0.25851 0.51020 0.27430 0.50834 0.25131 0.51205 0.27528 0.51225 0.26805 0.50856 0.24686 0.51038 0.27381 0.51895 0.26001 0.51274 0.23282 0.51607 0.24531 0.51193 0.26905 0.51196 0.26897 0.51325 0.24377 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 O O C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.175984 -0.268031 -0.158882 0.316677 -0.106346 -0.627659 -0.171954 0.278130 -0.522342 0.004257 -0.488285 -0.510073 -0.802991 0.254847 -0.581416 -0.752208 -0.746328 0.301347 -0.372093 -0.546350 -0.415438 0.318984 -0.535855 0.221790 0.240720 0.219721 0.225874 0.208500 0.213223 0.224822 0.222137 0.197504 0.218428 0.216257 0.226510 0.241135 0.236985 0.222569 0.228054 0.215505 0.240350 0.212663 0.219693 0.244588 0.215808 0.221036 0.254445 0.238613 0.219013 0.219073 0.242978 0.00000 8.53082621e-01 4.01158727e-01 9.07787242e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.1683 1.0196 0.2307 2.4072 -142.3132 -137.1183 -138.7849 -23.2596 -2.7031 -0.1674 -2.9077 2.2872 0.6205 -23.2596 -2.7031 -0.1674 234.7110 7.5635 -1.3267 45.9050 -5.1702 3.6411 -6.4647 -1.9645 0.5641 7.7794 -10512.7729 -1598.8374 -606.4731 -726.0989 -38.2605 45.6645 0.3073 3.7025 2.6614 -2206.8126 -2017.5200 -371.2853 -25.4554 -10.3826 38.0170 0 -966.1862298 3.43E-9 2.778E-5 -2.1618205,1.7004672,0.4613533,-17.2929511,-2.0096728,-0.1244273 C01 [X(C21H28O2)] 0.8530826 0.4011587 0.0907787 @ -0.000080101 -0.000076146 -0.000016838 0.000011869 0.000017773 -0.000009017 -0.000037305 -0.000057336 0.000054460 0.000116159 0.000042148 -0.000060952 0.000040550 0.000002742 -0.000051526 -0.000004900 -0.000024003 -0.000006098 -0.000001156 0.000023522 0.000026007 -0.000033778 0.000123169 0.000123602 -0.000032792 -0.000002567 0.000032027 0.000032252 -0.000008265 0.000013913 -0.000004074 -0.000021814 -0.000000666 -0.000015498 0.000003241 0.000002103 -0.000014074 0.000014864 0.000015654 0.000013961 -0.000016506 0.000005111 -0.000021261 0.000021753 -0.000006465 0.000009231 -0.000052237 -0.000021372 -0.000014784 -0.000027651 -0.000010109 0.000047309 0.000038545 -0.000000487 0.000005086 -0.000000679 -0.000011821 -0.000061769 -0.000074503 -0.000030013 -0.000043555 0.000003073 -0.000009743 0.000018343 0.000033726 0.000002500 0.000032188 0.000031517 0.000007761 -0.000005374 0.000001121 0.000002351 -0.000001704 -0.000007370 0.000007335 -0.000010894 -0.000025028 -0.000025640 0.000004033 0.000012908 -0.000018278 -0.000000740 -0.000004538 0.000005245 0.000008307 0.000004437 -0.000020478 0.000012053 0.000019581 0.000010899 0.000006795 0.000014267 0.000015035 -0.000015330 -0.000001223 0.000005696 0.000000771 -0.000002245 0.000003596 0.000000336 -0.000016585 -0.000007747 -0.000006237 0.000014689 0.000009524 -0.000008779 -0.000009987 0.000005971 0.000033996 0.000007051 -0.000000092 -0.000011208 -0.000008468 -0.000009273 0.000006579 -0.000004389 -0.000002762 -0.000006547 0.000031592 -0.000009724 -0.000002823 -0.000002559 0.000004748 0.000006552 0.000005681 0.000011314 -0.000003003 -0.000011841 -0.000020778 0.000001451 -0.000004607 0.000000617 0.000001575 0.000007088 0.000009015 0.000010226 0.000006501 0.000006253 0.000008230 0.000019283 -0.000003945 0.000008713 -0.000011390 -0.000000108 -0.000006574 -0.000011420 -0.000016836 -0.000004005 -0.000012040 -0.000001815 0.000011698 -0.000004872 -0.000008154 284.22349999999983 AuxInfo=1/0/N:16,17,13,23,15,21,12,19,11,9,20,6,18,22,14,7,5,3,10,8,4,1,2/E:(1,2)/CRV:6.3,8.3,11.3,13.3,14.3,15.3,19.3,22.1/rA:51O1OCCCCCCCC3CCCC3CCCC3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s3;s5;s6;s4;s1s4s8;s7s9;s5;s4;s7;s12;s8;s8;s14s15;s14;s18;s19;s2s20s21;s2;s3;s5;s6;s6;s7;s9;s9;s11;s11;s12;s12;s13;s13;s13;s15;s15;s16;s16;s16;s17;s17;s17;s19;s20;s21;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2065 CBGUSER 000260691 EM64L-G09RevD.01 19-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 147 C1[X(C21H28O2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 284.22349999999983 0 1 AuxInfo=1/0/N:16,17,13,23,15,21,12,19,11,9,20,6,18,22,14,7,5,3,10,8,4,1,2/E:(1,2)/CRV:6.3,8.3,11.3,13.3,14.3,15.3,19.3,22.1/rA:51O1OCCCCCCCC3CCCC3CCCC3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s3;s5;s6;s4;s1s4s8;s7s9;s5;s4;s7;s12;s8;s8;s14s15;s14;s18;s19;s2s20s21;s2;s3;s5;s6;s6;s7;s9;s9;s11;s11;s12;s12;s13;s13;s13;s15;s15;s16;s16;s16;s17;s17;s17;s19;s20;s21;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-2189.inp" -scrdir="/scratch/" chk=000260691-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000260691 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 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000241 0.000046 0.016757 0.005555 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.212159e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1971.3037212270 286 664 286 85 85 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 51 51 51 1.00e+00 60 F C21H28O2 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 0 284.22349999999983 AuxInfo=1/0/N:16,17,13,23,15,21,12,19,11,9,20,6,18,22,14,7,5,3,10,8,4,1,2/E:(1,2)/CRV:6.3,8.3,11.3,13.3,14.3,15.3,19.3,22.1/rA:51O1OCCCCCCCC3CCCC3CCCC3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s3;s5;s6;s4;s1s4s8;s7s9;s5;s4;s7;s12;s8;s8;s14s15;s14;s18;s19;s2s20s21;s2;s3;s5;s6;s6;s7;s9;s9;s11;s11;s12;s12;s13;s13;s13;s15;s15;s16;s16;s16;s17;s17;s17;s19;s20;s21;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.7534089 0.1146818 0.1055547 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= 18915 NPrTT= 94962 LenC2= 16223 LenP2D= 50974. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 286 RedAO= T EigKep= 4.11D-04 NBF= 286 NBsUse= 286 1.00D-06 EigRej= -1.00D+00 NBFU= 286 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= 270 270 270 270 270 MxSgAt= 51 MxSgA2= 51. 1 Closed 1 0 1 -965.728397014401 -965.895328530449 -0.166931516048 -966.084821879211 -0.189493348762 -965.079987173481 1.004834705730 -966.062288833216 -0.982301659735 -966.185336134842 -0.123047301626 -966.185632480481 -0.000296345639 -966.185843603968 -0.000211123487 -966.185853223374 -0.000009619407 -966.186235018651 -0.000381795277 -966.186245516485 -0.000010497834 -966.186241353009 0.000004163476 -966.186246169147 -0.000004816138 -966.186246349663 -0.000000180516 -966.186246352139 -0.000000002476 -966.186246352384 -0.000000000245 -966.186246352350 0.000000000034 -966.186246352383 -0.000000000034 -966.186246352 18 9.611451230672e+02 -6.189595797988e+03 2.290960707341e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 267952 IEndB= 267952 NGot= 402653184 MDV= 402483955 LenX= 402483955 LenY= 402401718 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 51. Will process 52 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=1 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= 402652384 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 750000000 NMat= 156 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 156 NMatS0= 156 NMatT0= 0 NMatD0= 156 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 156 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 153 vectors produced by pass 0 Test12= 1.71D-14 1.00D-09 XBig12= 3.74D+02 1.07D+01. AX will form 153 AO Fock derivatives at one time. 153 vectors produced by pass 1 Test12= 1.71D-14 1.00D-09 XBig12= 1.17D+02 2.77D+00. 153 vectors produced by pass 2 Test12= 1.71D-14 1.00D-09 XBig12= 4.05D-01 4.98D-02. 153 vectors produced by pass 3 Test12= 1.71D-14 1.00D-09 XBig12= 1.75D-04 1.79D-03. 77 vectors produced by pass 4 Test12= 1.71D-14 1.00D-09 XBig12= 1.49D-08 7.79D-06. 4 vectors produced by pass 5 Test12= 1.71D-14 1.00D-09 XBig12= 1.08D-12 8.96D-08. 2 vectors produced by pass 6 Test12= 1.71D-14 1.00D-09 XBig12= 1.86D-15 3.05D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 695 with 156 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 226.27 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 311.250 -7.106 212.042 6.022 5.719 155.515 450.708 5.992 407.527 20.200 24.505 280.335 (Enter /mnt/data/applications/G09/g09/l716.exe) PT9734.400S 2018-02-19T11:33:01.000+01:00 -18.78684 -18.75233 -9.97523 -9.95644 -9.94786 -9.91843 -9.91272 -9.90824 -9.90477 -9.90168 -9.90143 -9.90000 -9.89952 -9.89836 -9.89680 -9.89412 -9.89318 -9.89237 -9.89231 -9.89180 -9.89122 -9.88780 -9.88629 -0.96184 -0.94694 -0.79270 -0.77625 -0.74189 -0.72336 -0.70067 -0.68230 -0.67273 -0.65159 -0.63684 -0.62067 -0.61745 -0.59650 -0.58094 -0.56334 -0.54939 -0.52563 -0.51355 -0.49473 -0.48689 -0.46604 -0.44754 -0.43240 -0.42541 -0.42417 -0.41110 -0.40877 -0.40465 -0.39906 -0.38947 -0.38614 -0.37668 -0.37560 -0.36809 -0.36747 -0.36141 -0.35572 -0.34930 -0.34253 -0.34200 -0.33395 -0.32664 -0.32513 -0.32123 -0.31785 -0.31546 -0.31035 -0.30925 -0.29605 -0.29142 -0.28597 -0.28511 -0.28027 -0.27353 -0.27046 -0.26220 -0.25547 -0.24609 -0.21215 -0.18789 -0.18323 -0.06130 -0.03336 -0.01780 0.04761 0.06701 0.07915 0.08231 0.08477 0.09281 0.09656 0.10148 0.10327 0.10898 0.11187 0.11363 0.11853 0.12235 0.12594 0.13199 0.13481 0.13870 0.14324 0.14404 0.14769 0.15431 0.15794 0.16196 0.16626 0.17057 0.17186 0.17579 0.17783 0.18371 0.18619 0.19003 0.19460 0.19560 0.20113 0.20456 0.20848 0.21065 0.21413 0.21913 0.22749 0.22932 0.23370 0.23495 0.23983 0.24637 0.25692 0.26232 0.26829 0.27655 0.28002 0.28248 0.28314 0.29456 0.29790 0.30172 0.30366 0.30826 0.31776 0.32060 0.32214 0.32756 0.33975 0.34566 0.34724 0.34973 0.35556 0.36445 0.36971 0.37941 0.38624 0.38833 0.39746 0.40107 0.40765 0.40986 0.41045 0.41523 0.42018 0.42673 0.43477 0.43637 0.44664 0.44949 0.45935 0.46691 0.47416 0.48861 0.49533 0.50317 0.50728 0.51205 0.52203 0.52768 0.53628 0.54367 0.54833 0.55368 0.56940 0.57412 0.58083 0.59230 0.60310 0.62166 0.63020 0.63538 0.64977 0.65896 0.68677 0.70195 0.71536 0.72894 0.74097 0.75194 0.76816 0.78301 0.79694 0.82535 0.83335 0.84704 0.85433 0.86246 0.87421 0.87569 0.89571 0.90453 0.93132 0.93731 0.95442 0.95635 0.96324 0.97224 0.98194 0.98665 1.01603 1.01884 1.02697 1.04445 1.04758 1.05576 1.06852 1.08275 1.08387 1.09599 1.10220 1.10792 1.11709 1.12627 1.13992 1.14672 1.15241 1.16757 1.17584 1.18532 1.19398 1.20903 1.22005 1.23802 1.25543 1.26542 1.26876 1.28336 1.31571 1.33723 1.34747 1.36611 1.40680 1.45119 1.46431 1.48680 1.53044 1.63508 1.64557 1.75018 1.79729 22.33751 22.46761 22.51566 22.54886 22.57506 22.57929 22.59771 22.61380 22.63371 22.64065 22.65016 22.66626 22.68551 22.70597 22.71677 22.71926 22.74103 22.75635 22.76369 22.77282 22.81480 41.56448 41.57306 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 O O C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.175985 -0.268018 -0.158878 0.316753 -0.106450 -0.627660 -0.172020 0.278148 -0.522418 0.004233 -0.488165 -0.510086 -0.803011 0.254836 -0.581412 -0.752221 -0.746316 0.301372 -0.372091 -0.546354 -0.415412 0.318946 -0.535883 0.221794 0.240763 0.219718 0.225893 0.208513 0.213231 0.224823 0.222122 0.197488 0.218430 0.216263 0.226512 0.241135 0.236991 0.222569 0.228054 0.215508 0.240352 0.212664 0.219692 0.244586 0.215805 0.221046 0.254442 0.238612 0.219023 0.219084 0.242980 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 O O C C C C C C C C C C C C C C C C C C C C C -0.175985 -0.268018 0.062916 0.316753 0.134313 -0.182049 0.036493 0.278148 -0.084364 0.004233 -0.068555 -0.075393 -0.098374 0.254836 -0.130789 -0.083697 -0.066233 0.301372 -0.151045 -0.291913 -0.176800 0.318946 0.145203 0.00000 8.46667890e-01 4.15030081e-01 8.91561159e-02 3.11249664e+02 -7.10572872e+00 2.12042470e+02 6.02241958e+00 5.71883994e+00 1.55515413e+02 -7.6133 -0.0008 0.0004 0.0007 5.6147 12.2563 26.6295 53.1903 70.7412 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 26.4576 53.0630 70.7269 75.8565 96.2689 103.5009 156.5701 166.9370 174.9184 189.5692 201.5555 210.0668 221.5806 224.7877 236.0531 247.1972 260.1507 267.1770 280.9425 286.8910 301.8023 333.9044 359.8253 367.4890 378.2412 395.6694 405.0240 435.2516 442.4566 484.5808 493.4829 512.9805 535.9249 540.8322 565.9146 594.3404 604.2527 632.3156 694.3407 709.9256 718.3004 743.3401 775.1971 785.1269 810.9065 822.0091 844.1385 860.1634 866.6538 886.0972 893.1521 914.8870 926.4938 933.6162 943.3558 946.1757 976.4346 980.7599 995.3840 1003.8504 1008.4520 1016.6237 1026.3796 1047.4195 1067.3835 1081.3293 1105.2307 1112.1652 1117.7483 1124.5492 1131.3690 1143.8400 1146.0131 1154.8116 1176.6850 1183.5217 1195.5883 1208.2958 1216.3108 1222.7392 1229.0278 1242.8010 1248.4249 1251.1404 1256.7860 1275.6797 1285.2694 1290.8504 1293.1303 1314.5420 1322.9607 1328.7029 1334.8368 1339.3287 1351.9806 1367.3287 1373.6026 1380.4526 1388.0139 1390.0359 1422.7884 1437.1642 1456.8139 1457.4430 1462.5438 1465.9157 1468.1501 1469.8367 1473.1776 1475.2832 1475.4139 1476.1393 1486.5180 1491.2165 1493.1017 1494.5639 1576.5667 1624.5840 1647.3338 2897.5328 2909.9062 2956.2220 2958.7549 2959.7306 2972.0531 2973.9228 2976.2618 2977.4918 2984.8289 2987.9379 2992.8769 3019.8310 3034.4894 3035.3645 3042.3189 3046.8968 3051.2091 3067.9585 3072.6354 3080.1859 3082.0628 3086.4345 3095.4264 3121.6672 3136.7701 3139.0628 3164.0337 3.9048 4.4866 3.7225 3.2916 4.2709 3.3652 2.3843 3.2430 3.1688 1.5605 1.3925 1.8209 1.7662 2.2596 1.2798 1.5821 2.1654 2.7058 2.4553 3.8285 2.7336 2.7882 3.0816 3.1996 2.7017 2.4245 3.2537 3.6039 2.7834 2.6633 4.0695 3.1853 3.4182 4.2408 2.7547 3.6633 3.5580 3.0644 3.0018 5.0001 3.4916 5.9047 2.5394 2.7767 1.6857 1.9196 2.0284 2.0984 2.8868 3.2307 1.6094 1.8676 1.9031 1.4463 1.5948 1.5008 1.8168 1.8536 1.6373 3.7972 1.7831 2.3785 1.7616 2.4429 2.5764 2.0086 2.4138 1.2689 2.0232 2.7370 1.5317 1.7268 1.5064 1.7925 1.6842 1.4582 1.9886 1.7218 2.2259 2.0843 1.8112 1.8849 3.1454 1.7236 1.7898 1.4104 1.4378 1.5167 1.3974 1.3782 1.3487 1.5294 1.4536 1.4391 1.4911 1.2288 3.6840 1.5608 1.2100 1.2106 3.1337 1.2509 1.0560 1.1254 1.0701 1.0505 1.0508 1.0917 1.0861 1.0770 1.0752 1.0594 1.0589 1.0699 1.0595 2.4765 7.0761 6.7927 11.3788 1.0801 1.0797 1.0331 1.0655 1.0750 1.0690 1.0349 1.0381 1.0586 1.0600 1.0574 1.0413 1.0937 1.0991 1.1007 1.1037 1.1018 1.1019 1.1003 1.0991 1.0999 1.0993 1.0998 1.0981 1.0991 1.0903 1.0875 1.0947 0.0016 0.0074 0.0110 0.0112 0.0233 0.0212 0.0344 0.0532 0.0571 0.0330 0.0333 0.0473 0.0511 0.0673 0.0420 0.0570 0.0863 0.1138 0.1142 0.1857 0.1467 0.1832 0.2351 0.2546 0.2277 0.2236 0.3145 0.4023 0.3210 0.3685 0.5839 0.4939 0.5784 0.7308 0.5198 0.7624 0.7654 0.7219 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