Gaussian 09 GINC-KIMIK2019 CBGUSER 000236587 EM64L-G09RevD.01 16-Dec-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 260.2053999999998 0 1 AuxInfo=1/0/N:20,21,16,17,18,19,8,6,7,12,13,14,15,10,11,4,5,9,2,3,1/E:(1,2)(3,4,5,6)(8,9)(10,11,12,13)(14,15)(16,17)(19,20)/CRV:18.3,21.1/rA:53O1NNCCCCCC3CCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s4;s5;s6s7;s1s4s5;s2s4;s3s5;s2;s2;s3;s3;s12;s13;s14;s15;s16s17;s18s19;s4;s5;s6;s6;s7;s7;s8;s8;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-11365.inp" -scrdir="/scratch/" chk=000236587.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 000236587 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 1 2 2 2 3 3 3 4 4 4 4 5 5 5 5 6 6 6 7 7 7 8 8 10 10 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 21 21 9 10 12 13 11 14 15 6 9 10 22 7 9 11 23 8 24 25 8 26 27 28 29 30 31 32 33 16 34 35 17 36 37 18 38 39 19 40 41 20 42 43 20 44 45 21 46 47 21 48 49 50 51 52 53 1.2126 1.4995 1.5012 1.5014 1.5005 1.5013 1.5015 1.5381 1.5243 1.5444 1.1212 1.5366 1.5289 1.5463 1.1238 1.5315 1.1065 1.11 1.5326 1.1111 1.107 1.1071 1.1068 1.1115 1.1137 1.1121 1.112 1.5377 1.1115 1.1116 1.5381 1.1117 1.1112 1.5371 1.1112 1.1136 1.5383 1.1115 1.111 1.5338 1.1046 1.1085 1.5337 1.1086 1.1047 1.5338 1.1048 1.1086 1.5337 1.1087 1.1047 1.1054 1.1063 1.1055 1.1062 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 10 12 11 11 14 6 6 6 9 9 10 7 7 7 9 9 11 4 4 4 8 8 24 5 5 5 8 8 26 6 6 6 7 7 28 1 1 4 2 2 2 4 4 30 3 3 3 5 5 32 2 2 2 16 16 34 2 2 2 17 17 36 3 3 3 18 18 38 3 3 3 19 19 40 12 12 12 20 20 42 13 13 13 20 20 44 14 14 14 21 21 46 15 15 15 21 21 48 16 16 16 17 17 50 18 18 18 19 19 52 2 2 2 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 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 12 13 13 14 15 15 9 10 22 10 22 22 9 11 23 11 23 23 8 24 25 24 25 25 8 26 27 26 27 27 7 28 29 28 29 29 4 5 5 4 30 31 30 31 31 5 32 33 32 33 33 16 34 35 34 35 35 17 36 37 36 37 37 18 38 39 38 39 39 19 40 41 40 41 41 20 42 43 42 43 43 20 44 45 44 45 45 21 46 47 46 47 47 21 48 49 48 49 49 17 50 51 50 51 51 19 52 53 52 53 53 110.7529 110.5121 110.8595 110.8297 110.396 110.8908 109.9779 111.4253 108.4191 110.6627 107.373 108.8619 111.0729 112.5484 108.0132 109.2007 107.5721 108.2652 111.3286 110.0997 108.6496 110.2672 110.6997 105.6309 112.9461 108.5527 109.2265 110.0155 109.8449 106.0104 111.4206 110.1457 109.8023 109.9982 109.6866 105.6249 122.5111 120.4997 116.9763 109.2629 109.7556 113.5281 109.1473 109.4973 105.5312 109.2034 108.8591 112.8638 109.1267 109.8688 106.8355 109.8785 112.69 107.7302 109.8858 109.5717 106.9878 109.8238 107.7369 112.7462 109.3891 109.8904 107.1543 109.7988 112.7425 107.6603 109.975 109.67 106.8975 109.6948 107.8224 112.7953 109.3434 109.8582 107.2313 110.9885 109.7252 109.3277 110.5667 109.5667 106.5589 111.1471 109.2682 109.6494 109.5695 110.5667 106.5233 111.0051 109.6801 109.3407 110.5933 109.6141 106.4974 111.1725 109.2467 109.6595 109.5367 110.5774 106.5298 109.8664 110.2027 110.1712 110.1872 110.172 106.1841 109.8836 110.1841 110.1723 110.1697 110.2037 106.169 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 12 12 12 13 13 13 10 10 10 13 13 13 10 10 10 12 12 12 14 14 14 15 15 15 11 11 11 15 15 15 11 11 11 14 14 14 9 9 9 10 10 10 22 22 22 6 6 10 10 22 22 6 6 6 9 9 9 22 22 22 9 9 9 11 11 11 23 23 23 7 7 11 11 23 23 7 7 7 9 9 9 23 23 23 4 4 4 24 24 24 25 25 25 5 5 5 26 26 26 27 27 27 2 2 2 34 34 34 35 35 35 2 2 2 36 36 36 37 37 37 3 3 3 38 38 38 39 39 39 3 3 3 40 40 40 41 41 41 12 12 12 42 42 42 43 43 43 13 13 13 44 44 44 45 45 45 14 14 14 46 46 46 47 47 47 15 15 15 48 48 48 49 49 49 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 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 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 10 10 10 10 10 10 12 12 12 12 12 12 13 13 13 13 13 13 11 11 11 11 11 11 14 14 14 14 14 14 15 15 15 15 15 15 6 6 6 6 6 6 6 6 6 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 4 30 31 4 30 31 16 34 35 16 34 35 17 36 37 17 36 37 5 32 33 5 32 33 18 38 39 18 38 39 19 40 41 19 40 41 8 24 25 8 24 25 8 24 25 1 5 1 5 1 5 2 30 31 2 30 31 2 30 31 8 26 27 8 26 27 8 26 27 1 4 1 4 1 4 3 32 33 3 32 33 3 32 33 7 28 29 7 28 29 7 28 29 6 28 29 6 28 29 6 28 29 20 42 43 20 42 43 20 42 43 20 44 45 20 44 45 20 44 45 21 46 47 21 46 47 21 46 47 21 48 49 21 48 49 21 48 49 17 50 51 17 50 51 17 50 51 16 50 51 16 50 51 16 50 51 19 52 53 19 52 53 19 52 53 18 52 53 18 52 53 18 52 53 82.1079 -158.243 -40.4242 -154.6398 -34.9907 82.8281 -176.8988 60.1984 -57.5861 60.0497 -62.8531 179.3624 176.9485 57.8829 -60.1436 -59.8611 -178.9266 63.0469 77.1261 -163.8207 -45.3841 -159.6095 -40.5563 77.8803 -176.8001 60.2036 -57.4555 60.2212 -62.7751 179.5658 176.7552 57.7673 -60.4384 -60.016 -179.0039 62.7904 54.1883 -68.4186 176.3472 177.2802 54.6733 -60.5609 -62.9366 174.4566 59.2223 130.9876 -50.316 7.4493 -173.8543 -111.2373 67.4591 70.5312 -49.4925 -164.5559 -166.769 73.2073 -41.856 -48.9897 -169.0134 75.9233 -48.0589 -170.3452 74.4937 74.7344 -47.5519 -162.713 -165.8026 71.9112 -43.25 -134.0919 47.1839 101.2037 -77.5205 -16.0806 165.1952 71.8157 -47.0711 -163.8968 -164.3464 76.7668 -40.0589 -47.5007 -166.3875 76.7868 -57.9054 64.454 -179.6325 64.605 -173.0356 -57.1221 -178.8709 -56.5115 59.402 54.8991 -67.5452 176.6932 176.3622 53.9179 -61.8436 -67.3075 170.2482 54.4867 -57.6628 179.8394 63.3133 66.8772 -55.6206 -172.1467 -175.8424 61.6599 -54.8662 57.4181 -63.6237 179.9703 175.4641 54.4222 -61.9837 -67.1585 171.7996 55.3936 -57.6742 179.8141 63.3803 66.9387 -55.573 -172.0068 -175.78 61.7083 -54.7255 57.444 -63.5591 -179.9663 175.4907 54.4876 -61.9196 -67.0842 171.9127 55.5055 55.1452 176.7422 -66.4125 177.1538 -61.2492 55.5961 -65.6899 55.9071 172.7524 -55.0833 -176.6896 66.4739 65.7815 -55.8248 -172.6613 -177.104 61.2898 -55.5467 55.096 176.6704 -66.5132 177.0769 -61.3487 55.4677 -65.7974 55.777 172.5934 -55.0518 -176.6348 66.5387 65.7808 -55.8023 -172.6288 -177.1101 61.3068 -55.5197 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 3.00e-01 1.00e-07 1.00e-06 318 318 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 53 53 53 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 18145 NPrTT= 89790 LenC2= 15235 LenP2D= 46920. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 274 RedAO= T EigKep= 1.43D-03 NBF= 274 NBsUse= 274 1.00D-06 EigRej= -1.00D+00 NBFU= 274 Using GEDIIS/GDIIS optimizer. local minimum Step number 16 out of a maximum of 318 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00024 0.00214 0.00225 0.00434 0.00474 0.00485 0.00498 0.00526 0.00541 0.00566 0.00579 0.00743 0.00757 0.01150 0.01630 0.01752 0.02125 0.02136 0.02321 0.02850 0.02990 0.03130 0.03570 0.03942 0.03969 0.04043 0.04165 0.04234 0.04289 0.04413 0.04440 0.04461 0.04561 0.04627 0.04709 0.04861 0.04891 0.04899 0.04992 0.05023 0.05188 0.05377 0.05426 0.05491 0.05520 0.05565 0.05822 0.05829 0.05911 0.06042 0.06151 0.06505 0.06632 0.06659 0.07265 0.07884 0.07895 0.07945 0.07960 0.07975 0.07995 0.08094 0.08130 0.08319 0.08444 0.08460 0.08812 0.08884 0.08988 0.09070 0.09135 0.09177 0.09186 0.09331 0.09383 0.11427 0.11955 0.11975 0.12320 0.12434 0.12507 0.12850 0.12954 0.14224 0.15058 0.15437 0.15952 0.16051 0.16872 0.18516 0.18641 0.18874 0.19961 0.21244 0.21392 0.22935 0.23339 0.25103 0.25663 0.27058 0.27469 0.27472 0.27592 0.27955 0.28114 0.28199 0.28309 0.28398 0.28592 0.28702 0.28786 0.28915 0.29730 0.30917 0.31035 0.31465 0.31743 0.31914 0.31991 0.32052 0.32223 0.32325 0.32387 0.32421 0.32428 0.32450 0.32468 0.32475 0.32481 0.32516 0.32531 0.32670 0.32707 0.32751 0.32757 0.32773 0.32839 0.32911 0.32924 0.32957 0.32988 0.33008 0.33082 0.33089 0.33137 0.33160 0.33182 0.33214 0.33264 0.34315 0.35744 0.39872 0.88660 RFO step: Lambda=-7.06265431D-09. 1 2 3 0.00167135 0.00000127 0.00000000 0.00000075 0.00000001 0.00000001 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 A105 A106 A107 A108 A109 A110 A111 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 D154 D155 D156 D157 D158 D159 D160 D161 D162 D163 D164 D165 D166 D167 D168 D169 D170 D171 D172 D173 D174 2.38763 2.80753 2.80753 2.80949 2.79894 2.80792 2.80892 2.94631 2.89781 2.91714 2.10367 2.94134 2.89881 2.95586 2.09054 2.91707 2.09710 2.08731 2.92309 2.09062 2.09462 2.09643 2.09199 2.09031 2.11265 2.09019 2.11501 2.91521 2.12388 2.08940 2.91374 2.09021 2.12289 2.91397 2.12234 2.08752 2.91493 2.09074 2.12213 2.91958 2.09245 2.09276 2.92124 2.09268 2.09226 2.92133 2.09206 2.09219 2.92135 2.09261 2.09227 2.09098 2.09746 2.09077 2.09771 1.96621 1.94562 1.93724 1.96913 1.96863 1.94136 1.90817 1.97478 1.85897 1.95045 1.85367 1.91167 1.94412 1.95122 1.91033 1.92099 1.85066 1.88276 1.94332 1.89843 1.88661 1.91462 1.95611 1.86212 1.96964 1.87768 1.89794 1.94066 1.89826 1.87707 1.94237 1.91010 1.91954 1.92425 1.91075 1.85486 2.13337 2.11630 2.03348 1.97169 1.88723 1.95384 1.88900 1.90469 1.85238 1.95628 1.87991 1.95047 1.90742 1.89970 1.86754 1.94287 1.93269 1.90219 1.90572 1.91069 1.86809 1.94307 1.88719 1.93804 1.92200 1.90132 1.87088 1.94066 1.92974 1.90141 1.90486 1.91780 1.86797 1.93812 1.89067 1.94023 1.91952 1.90081 1.87340 1.93399 1.90865 1.89803 1.93184 1.91082 1.87940 1.93146 1.89770 1.90922 1.91154 1.93290 1.87997 1.93311 1.90770 1.89952 1.93098 1.91285 1.87860 1.93333 1.89666 1.90874 1.91161 1.93252 1.87985 1.91742 1.93052 1.90819 1.93115 1.90775 1.86799 1.92072 1.93030 1.90769 1.92926 1.90804 1.86689 1.26123 -2.93178 -0.89738 -2.83066 -0.74049 1.29391 -3.06356 1.09610 -0.95438 1.02380 -1.09973 3.13298 3.04884 0.93534 -1.11257 -1.02708 -3.14059 1.09469 1.37421 -2.81020 -0.76375 -2.69087 -0.59210 1.45436 -3.02125 1.14303 -0.90513 1.02946 -1.08944 -3.13760 3.02013 0.91048 -1.14385 -1.03031 -3.13996 1.08889 0.97013 -1.14175 3.12593 -3.12711 1.04420 -0.97131 -1.02585 -3.13773 1.12995 2.22263 -0.90961 0.02267 -3.10957 -2.06115 1.08980 0.99195 -1.09720 -3.10578 -3.12826 1.06576 -0.94281 -1.07903 3.11500 1.10643 -0.83478 -2.98203 1.27305 1.32254 -0.82470 -2.85281 -2.87567 1.26027 -0.76784 -2.28676 0.84558 1.82202 -1.32883 -0.20991 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-0.00019 -0.00012 -0.00014 -0.00020 -0.00013 -0.00001 -0.00008 -0.00001 0.00065 0.00039 0.00053 0.00027 0.00073 0.00047 -0.00148 -0.00145 -0.00142 -0.00134 -0.00130 -0.00128 -0.00166 -0.00163 -0.00160 0.00015 0.00015 0.00017 0.00009 0.00009 0.00011 0.00005 0.00005 0.00007 -0.00066 -0.00041 -0.00069 -0.00044 -0.00054 -0.00028 -0.00002 -0.00006 -0.00002 0.00008 0.00005 0.00008 -0.00005 -0.00008 -0.00005 -0.00004 -0.00006 -0.00006 0.00000 -0.00002 -0.00002 -0.00012 -0.00015 -0.00015 0.00002 0.00004 0.00004 0.00003 0.00006 0.00005 -0.00001 0.00001 0.00001 0.00005 0.00001 0.00003 0.00007 0.00003 0.00005 0.00007 0.00003 0.00005 0.00003 0.00003 0.00003 0.00005 0.00005 0.00006 0.00006 0.00006 0.00006 0.00003 0.00004 0.00003 0.00003 0.00003 0.00003 0.00002 0.00003 0.00002 -0.00002 -0.00001 -0.00002 0.00000 0.00000 0.00000 -0.00003 -0.00002 -0.00003 0.00006 0.00005 0.00007 0.00010 0.00009 0.00011 0.00010 0.00008 0.00010 -0.00008 -0.00007 -0.00007 -0.00008 -0.00007 -0.00008 -0.00006 -0.00005 -0.00006 0.00000 0.00003 0.00001 -0.00001 0.00001 0.00000 0.00001 0.00003 0.00002 -0.00001 -0.00003 -0.00001 -0.00003 -0.00005 -0.00003 0.00000 -0.00002 0.00000 2.38758 2.80753 2.80756 2.80950 2.79884 2.80786 2.80886 2.94622 2.89791 2.91717 2.10368 2.94126 2.89886 2.95594 2.09054 2.91706 2.09710 2.08731 2.92307 2.09063 2.09462 2.09644 2.09198 2.09030 2.11268 2.09019 2.11501 2.91522 2.12388 2.08939 2.91373 2.09021 2.12290 2.91398 2.12234 2.08752 2.91495 2.09074 2.12214 2.91956 2.09245 2.09276 2.92123 2.09268 2.09226 2.92132 2.09206 2.09219 2.92135 2.09261 2.09227 2.09099 2.09746 2.09077 2.09772 1.96631 1.94545 1.93726 1.96917 1.96877 1.94141 1.90832 1.97486 1.85906 1.95030 1.85347 1.91168 1.94428 1.95124 1.91037 1.92085 1.85064 1.88269 1.94332 1.89844 1.88671 1.91467 1.95606 1.86201 1.96964 1.87770 1.89797 1.94065 1.89825 1.87704 1.94238 1.91007 1.91955 1.92423 1.91076 1.85486 2.13338 2.11630 2.03346 1.97184 1.88716 1.95384 1.88896 1.90461 1.85241 1.95627 1.87995 1.95051 1.90741 1.89965 1.86754 1.94289 1.93269 1.90219 1.90574 1.91063 1.86811 1.94311 1.88719 1.93799 1.92200 1.90133 1.87088 1.94066 1.92975 1.90142 1.90485 1.91780 1.86797 1.93812 1.89069 1.94026 1.91952 1.90078 1.87339 1.93402 1.90866 1.89799 1.93185 1.91080 1.87940 1.93144 1.89770 1.90921 1.91155 1.93292 1.87997 1.93310 1.90769 1.89952 1.93098 1.91286 1.87861 1.93332 1.89664 1.90874 1.91162 1.93253 1.87986 1.91738 1.93053 1.90821 1.93115 1.90775 1.86800 1.92073 1.93030 1.90769 1.92928 1.90803 1.86688 1.25994 -2.93308 -0.89869 -2.83198 -0.74181 1.29258 -3.06384 1.09578 -0.95472 1.02365 -1.09992 3.13276 3.04891 0.93538 -1.11249 -1.02699 -3.14052 1.09479 1.37427 -2.81014 -0.76364 -2.69059 -0.59182 1.45468 -3.02101 1.14328 -0.90489 1.02944 -1.08946 -3.13762 3.01993 0.91028 -1.14406 -1.03030 -3.13995 1.08889 0.97001 -1.14194 3.12581 -3.12725 1.04399 -0.97144 -1.02586 -3.13781 1.12994 2.22328 -0.90922 0.02320 -3.10930 -2.06042 1.09026 0.99047 -1.09866 -3.10720 -3.12960 1.06446 -0.94408 -1.08069 3.11336 1.10482 -0.83463 -2.98187 1.27322 1.32263 -0.82461 -2.85270 -2.87562 1.26032 -0.76777 -2.28743 0.84517 1.82133 -1.32926 -0.21044 2.92216 1.11763 -0.96509 -2.99901 -2.99513 1.20533 -0.82859 -0.98354 -3.06627 1.18300 -1.01124 1.11989 -3.13181 1.09118 -3.06088 -1.02939 -3.12703 -0.99590 1.03559 0.93953 -1.18337 3.06522 3.05133 0.92843 -1.10617 -1.16815 2.99213 0.95753 -0.98725 -3.12149 1.11380 1.15191 -0.98233 -3.03022 -3.09140 1.05754 -0.99035 0.99157 -1.10864 3.12582 3.08461 0.98441 -1.06432 -1.15141 3.03157 0.98285 -0.98489 -3.11679 1.11911 1.14849 -0.98341 -3.03069 -3.09140 1.05988 -0.98740 0.98820 -1.11257 3.12289 3.08078 0.98001 -1.06772 -1.15396 3.02846 0.98073 0.94191 3.07884 -1.15160 3.06257 -1.08369 0.96906 -1.15151 0.98542 3.03818 -0.94354 -3.08010 1.15024 1.14837 -0.98819 -3.04103 -3.06387 1.08275 -0.97009 0.93771 3.07438 -1.15787 3.05593 -1.09057 0.96036 -1.15835 0.97833 3.02926 -0.94009 -3.07738 1.15528 1.15174 -0.98555 -3.03608 -3.06084 1.08506 -0.96547 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000029 0.000004 0.008738 0.001671 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.134608e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 1 2 2 2 3 3 3 4 4 4 4 5 5 5 5 6 6 6 7 7 7 8 8 10 10 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 21 21 9 10 12 13 11 14 15 6 9 10 22 7 9 11 23 8 24 25 8 26 27 28 29 30 31 32 33 16 34 35 17 36 37 18 38 39 19 40 41 20 42 43 20 44 45 21 46 47 21 48 49 50 51 52 53 1.2635 1.4857 1.4857 1.4867 1.4811 1.4859 1.4864 1.5591 1.5335 1.5437 1.1132 1.5565 1.534 1.5642 1.1063 1.5436 1.1097 1.1046 1.5468 1.1063 1.1084 1.1094 1.107 1.1061 1.118 1.1061 1.1192 1.5427 1.1239 1.1057 1.5419 1.1061 1.1234 1.542 1.1231 1.1047 1.5425 1.1064 1.123 1.545 1.1073 1.1074 1.5459 1.1074 1.1072 1.5459 1.1071 1.1071 1.5459 1.1074 1.1072 1.1065 1.1099 1.1064 1.1101 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 10 10 12 11 11 14 6 6 6 9 9 10 7 7 7 9 9 11 4 4 4 8 8 24 5 5 5 8 8 26 6 6 6 7 7 28 1 1 4 2 2 2 4 4 30 3 3 3 5 5 32 2 2 2 16 16 34 2 2 2 17 17 36 3 3 3 18 18 38 3 3 3 19 19 40 12 12 12 20 20 42 13 13 13 20 20 44 14 14 14 21 21 46 15 15 15 21 21 48 16 16 16 17 17 50 18 18 18 19 19 52 2 2 2 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 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 12 13 13 14 15 15 9 10 22 10 22 22 9 11 23 11 23 23 8 24 25 24 25 25 8 26 27 26 27 27 7 28 29 28 29 29 4 5 5 4 30 31 30 31 31 5 32 33 32 33 33 16 34 35 34 35 35 17 36 37 36 37 37 18 38 39 38 39 39 19 40 41 40 41 41 20 42 43 42 43 43 20 44 45 44 45 45 21 46 47 46 47 47 21 48 49 48 49 49 17 50 51 50 51 51 19 52 53 52 53 53 112.6554 111.4758 110.9959 112.8228 112.7944 111.2319 109.3302 113.1467 106.511 111.7523 106.2072 109.5306 111.39 111.7967 109.4536 110.0646 106.0349 107.8739 111.3443 108.7723 108.0948 109.6994 112.0766 106.6915 112.8521 107.5831 108.7442 111.1915 108.7621 107.5484 111.2895 109.4404 109.9817 110.2512 109.4779 106.2754 122.2328 121.2553 116.5097 112.9695 108.1306 111.9465 108.2316 109.1309 106.1334 112.0866 107.7109 111.7539 109.2871 108.8449 107.0022 111.3184 110.7351 108.9873 109.1897 109.4744 107.0335 111.3297 108.1282 111.0418 110.1226 108.9379 107.1937 111.1916 110.5662 108.943 109.1405 109.8819 107.0269 111.0462 108.3275 111.167 109.9806 108.9082 107.338 110.8092 109.3578 108.7489 110.6863 109.4817 107.6815 110.6647 108.7303 109.39 109.5229 110.747 107.7143 110.7588 109.3031 108.8347 110.6369 109.5984 107.6361 110.7716 108.6704 109.363 109.5274 110.7253 107.7073 109.86 110.6109 109.3313 110.6466 109.3058 107.0282 110.0493 110.5981 109.3025 110.5387 109.3224 106.9649 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 12 12 12 13 13 13 10 10 10 13 13 13 10 10 10 12 12 12 14 14 14 15 15 15 11 11 11 15 15 15 11 11 11 14 14 14 9 9 9 10 10 10 22 22 22 6 6 10 10 22 22 6 6 6 9 9 9 22 22 22 9 9 9 11 11 11 23 23 23 7 7 11 11 23 23 7 7 7 9 9 9 23 23 23 4 4 4 24 24 24 25 25 25 5 5 5 26 26 26 27 27 27 2 2 2 34 34 34 35 35 35 2 2 2 36 36 36 37 37 37 3 3 3 38 38 38 39 39 39 3 3 3 40 40 40 41 41 41 12 12 12 42 42 42 43 43 43 13 13 13 44 44 44 45 45 45 14 14 14 46 46 46 47 47 47 15 15 15 48 48 48 49 49 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 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 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 10 10 10 10 10 10 12 12 12 12 12 12 13 13 13 13 13 13 11 11 11 11 11 11 14 14 14 14 14 14 15 15 15 15 15 15 6 6 6 6 6 6 6 6 6 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 4 30 31 4 30 31 16 34 35 16 34 35 17 36 37 17 36 37 5 32 33 5 32 33 18 38 39 18 38 39 19 40 41 19 40 41 8 24 25 8 24 25 8 24 25 1 5 1 5 1 5 2 30 31 2 30 31 2 30 31 8 26 27 8 26 27 8 26 27 1 4 1 4 1 4 3 32 33 3 32 33 3 32 33 7 28 29 7 28 29 7 28 29 6 28 29 6 28 29 6 28 29 20 42 43 20 42 43 20 42 43 20 44 45 20 44 45 20 44 45 21 46 47 21 46 47 21 46 47 21 48 49 21 48 49 21 48 49 17 50 51 17 50 51 17 50 51 16 50 51 16 50 51 16 50 51 19 52 53 19 52 53 19 52 53 18 52 53 18 52 53 18 52 72.2633 -167.9787 -51.4161 -162.1848 -42.4268 74.1358 -175.5288 62.8019 -54.6821 58.6596 -63.0097 179.5063 174.6859 53.5909 -63.7455 -58.8476 -179.9427 62.7209 78.7366 -161.0128 -43.7594 -154.1753 -33.9247 83.3287 -173.1049 65.4909 -51.8599 58.9836 -62.4206 -179.7713 173.0406 52.1666 -65.5378 -59.0326 -179.9067 62.389 55.5844 -65.4172 179.1027 -179.1703 59.8281 -55.652 -58.7769 -179.7785 64.7414 127.3476 -52.1166 1.2989 -178.1653 -118.0951 62.4407 56.8347 -62.8652 -177.9478 -179.2363 61.0637 -54.0189 -61.824 178.4761 63.3935 -47.8294 -170.8575 72.9405 75.7761 -47.252 -163.454 -164.7637 72.2082 -43.9938 -131.0219 48.4479 104.3939 -76.1363 -12.0267 167.4431 64.0372 -55.2922 -171.8293 -171.6131 69.0575 -47.4796 -56.3501 -175.6795 67.7834 -57.9375 64.1681 -179.436 62.5198 -175.3746 -58.9787 -179.1582 -57.0526 59.3433 53.8301 -67.8048 175.6218 174.8265 53.1916 -63.3818 -66.9296 171.4355 54.8621 -56.568 -178.8488 63.8147 65.9956 -56.2852 -173.6217 -177.1287 60.5906 -56.746 56.811 -63.5218 179.0947 176.7322 56.3995 -60.9841 -65.9741 173.6932 56.3097 -56.4319 -178.5811 64.1188 65.8021 -56.3472 -173.6473 -177.1256 60.7252 -56.575 56.6211 -63.7447 178.9296 176.5158 56.15 -61.1757 -66.115 173.5192 56.1936 53.9638 176.4016 -65.9855 175.4665 -62.0957 55.5172 -65.9819 56.4558 174.0688 -54.0566 -176.4732 65.9081 65.8019 -56.6147 -174.2334 -175.5435 62.0399 -55.5787 53.7264 176.1477 -66.3416 175.0927 -62.4861 55.0246 -66.3691 56.0522 173.5629 -53.8628 -176.3191 66.1932 65.9912 -56.4651 -173.9527 -175.3731 62.1706 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 260.2053999999998 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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 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 46 H 1S 2S 47 H 1S 2S 48 H 1S 2S 49 H 1S 2S 50 H 1S 2S 51 H 1S 2S 52 H 1S 2S 53 H 1S 2S 1 -0.2430 -2.1985 0.6549 2.3068 -119.8411 -132.6462 -132.6741 1.5436 0.7930 5.9000 8.5460 -4.2591 -4.2870 1.5436 0.7930 5.9000 3.8236 3.8949 -2.5939 0.4378 5.7656 -23.0989 1.9951 -1.0215 12.6101 4.0005 -11602.9697 -1336.1581 -952.8814 56.0638 52.7856 35.8866 -37.2914 43.2804 -56.2805 -2168.1534 -2152.5471 -393.9541 -27.9207 19.8178 9.1484 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 260.2053999999998 AuxInfo=1/0/N:20,21,16,17,18,19,8,6,7,12,13,14,15,10,11,4,5,9,2,3,1/E:(1,2)(3,4,5,6)(8,9)(10,11,12,13)(14,15)(16,17)(19,20)/CRV:18.3,21.1/rA:53O1NNCCCCCC3CCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s4;s5;s6s7;s1s4s5;s2s4;s3s5;s2;s2;s3;s3;s12;s13;s14;s15;s16s17;s18s19;s4;s5;s6;s6;s7;s7;s8;s8;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.7246145 0.1095572 0.1048001 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= 262 262 262 263 263 MxSgAt= 53 MxSgA2= 53. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 53 53 53 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 53 53 53 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 53 53 53 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 53 53 53 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 53 53 53 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 53 53 53 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 53 53 53 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 53 53 53 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 53 53 53 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 53 53 53 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 53 53 53 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 53 53 53 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 53 53 53 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 53 53 53 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 53 53 53 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 18145 NPrTT= 89790 LenC2= 15203 LenP2D= 46808. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 274 RedAO= T EigKep= 1.38D-03 NBF= 274 NBsUse= 274 1.00D-06 EigRej= -1.00D+00 NBFU= 274 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= 262 262 262 262 262 MxSgAt= 53 MxSgA2= 53. 1 Closed 1 0 1 -888.134454274891 -888.304880138156 -0.170425863265 -888.544025512002 -0.239145373846 -888.560654618756 -0.016629106754 -888.597587199348 -0.036932580592 -888.598272872334 -0.000685672986 -888.598336763896 -0.000063891562 -888.598344129083 -0.000007365188 -888.598594291743 -0.000250162660 -888.598594767649 -0.000000475906 -888.598594717724 0.000000049925 -888.598594897018 -0.000000179295 -888.598594920818 -0.000000023799 -888.598594921247 -0.000000000430 -888.598594921256 -0.000000000009 -888.598594921296 -0.000000000040 -888.598594921 16 8.842536010832e+02 -5.577813867981e+03 2.048991319681e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=720367122. IVT= 247172 IEndB= 247172 NGot= 939524096 MDV= 229555275 LenX= 229555275 LenY= 229479758 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= 37675 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -9.56181166e-02 -8.64937044e-01 2.57665045e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.009567797 0.049094448 -0.057712607 0.003906283 0.010104816 -0.013443420 0.007613403 -0.009491216 -0.014176807 0.006169044 0.002236926 -0.005373726 -0.003314450 0.010263844 -0.001899784 0.006019993 -0.008760786 0.008597507 -0.010386031 -0.001219232 0.009615339 0.000236951 -0.000938690 0.007972818 -0.014510770 -0.039651841 0.046604378 -0.000264804 -0.006312154 0.002699128 -0.006571851 -0.000838836 0.009072931 -0.004515934 -0.001719930 0.013120759 -0.004054453 -0.003748653 0.011970407 0.001712773 0.007042162 0.012830418 -0.000189912 0.005467429 0.012324705 -0.003106877 -0.005831261 -0.000848579 0.004493964 0.003669817 0.003201380 -0.002052809 0.006126019 -0.000839462 -0.000584143 -0.005564318 0.003339724 0.004561900 -0.003560738 0.000498362 -0.006303226 -0.000424703 0.000488178 -0.000162806 0.005422694 0.002634467 0.009277097 -0.007967768 -0.000026276 -0.001800533 0.002995668 -0.001273650 -0.001019235 0.001083227 -0.002548317 0.000993209 0.000921095 -0.002252510 0.002195836 0.000970398 -0.000003097 0.000862239 -0.001405320 -0.000938246 -0.000400991 0.000241067 0.000502058 0.000163867 -0.004133335 0.000889767 0.002449138 -0.001973170 -0.000887143 -0.003806771 0.001546722 -0.001343953 -0.002051567 -0.000421610 -0.004073594 0.001791997 0.004058288 -0.003923986 0.003004461 0.000875262 -0.001225037 -0.000920576 -0.001937621 -0.002446037 -0.000236133 0.000362151 -0.005754922 0.001681258 -0.004366044 -0.003822314 -0.003023433 -0.004852538 -0.001716759 -0.000515258 0.001876707 -0.002267203 0.000562422 -0.000106421 -0.005852838 -0.000373454 -0.001106176 -0.002265969 -0.000331697 0.001852239 -0.000059323 -0.001844416 0.000183995 -0.000962467 0.001684420 0.001501015 -0.000822792 -0.000248384 0.000810906 -0.002123752 0.001604087 -0.001077185 -0.000169479 0.001428275 0.001025325 -0.001091490 -0.000021096 -0.002281797 -0.000810787 0.000783041 -0.000891218 0.000484715 -0.000683625 0.001525961 -0.002136264 -0.001072007 0.000001534 0.000443038 0.001603788 -0.000677151 -0.002197490 0.057712607 0.008981186 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -888.608091384159 -888.608105811519 -0.000014427359 -888.608105770085 0.000000041434 -888.608105883072 -0.000000112987 -888.608105883120 -0.000000000048 -888.608105885831 -0.000000002711 -888.608105885938 -0.000000000107 -888.608105885942 -0.000000000004 -888.608105886 8 8.838845749061e+02 -5.562811244836e+03 2.041628906499e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=720367122. IVT= 247172 IEndB= 247172 NGot= 939524096 MDV= 229555275 LenX= 229555275 LenY= 229479758 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= 37675 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.747211 -13.987427 -13.980509 -9.976998 -9.923346 -9.916849 -9.913765 -9.911516 -9.909276 -9.908632 -9.905053 -9.902389 -9.890830 -9.890254 -9.889973 -9.889951 -9.888948 -9.887999 -9.887297 -9.887195 -9.885297 -0.941238 -0.840725 -0.833947 -0.752989 -0.722930 -0.713006 -0.686537 -0.677105 -0.672756 -0.662601 -0.608744 -0.601095 -0.563422 -0.558610 -0.554473 -0.542337 -0.529157 -0.511900 -0.487837 -0.484004 -0.461652 -0.441993 -0.433537 -0.423804 -0.409018 -0.402076 -0.398671 -0.398062 -0.393170 -0.390888 -0.381023 -0.374931 -0.371600 -0.364118 -0.363620 -0.357384 -0.352463 -0.343996 -0.338078 -0.337916 -0.331624 -0.326776 -0.317608 -0.311760 -0.303899 -0.300401 -0.296496 -0.291359 -0.281449 -0.280404 -0.276380 -0.275950 -0.271256 -0.268049 -0.266388 -0.262241 -0.261901 -0.188107 -0.164208 -0.157292 -0.059109 0.071240 0.074771 0.086475 0.094356 0.095648 0.097919 0.100506 0.103924 0.105181 0.107932 0.111581 0.118412 0.118891 0.124638 0.126666 0.132135 0.134657 0.139068 0.144269 0.148802 0.151834 0.156195 0.159753 0.161567 0.167815 0.170048 0.172207 0.176479 0.179973 0.184719 0.190162 0.190981 0.195218 0.196308 0.200968 0.203655 0.204574 0.206375 0.207788 0.209190 0.213877 0.216602 0.218701 0.221929 0.224697 0.229697 0.237653 0.243923 0.248195 0.252956 0.256002 0.260428 0.265655 0.273810 0.282489 0.283613 0.289983 0.295868 0.300939 0.301556 0.305054 0.315328 0.316981 0.323353 0.334576 0.339848 0.349026 0.352593 0.359863 0.365411 0.367158 0.370989 0.378676 0.384920 0.392747 0.393854 0.395756 0.404973 0.413659 0.427320 0.431180 0.435783 0.438938 0.447135 0.458843 0.465125 0.468761 0.475051 0.482022 0.483620 0.491731 0.501908 0.508820 0.514579 0.520415 0.526934 0.531468 0.539376 0.552740 0.557876 0.573672 0.583719 0.602438 0.606535 0.637263 0.647060 0.681025 0.722645 0.745436 0.757032 0.776442 0.803785 0.830392 0.840603 0.844597 0.847888 0.857129 0.873593 0.886891 0.900647 0.905874 0.929696 0.938390 0.945583 0.948815 0.958476 0.962604 0.968431 0.988841 1.005101 1.010676 1.013476 1.025604 1.039069 1.048473 1.069105 1.074384 1.086669 1.094306 1.107633 1.108722 1.121548 1.127002 1.136095 1.138427 1.145015 1.154438 1.158489 1.170392 1.171783 1.182378 1.191887 1.200343 1.208533 1.227955 1.231605 1.248573 1.262783 1.288270 1.313307 1.354058 1.403381 1.415856 1.430347 1.443210 1.461304 1.473695 1.493309 1.596250 1.609995 1.713329 22.435764 22.493147 22.502652 22.573207 22.587450 22.592203 22.593373 22.597455 22.617027 22.640777 22.661420 22.670252 22.673892 22.675792 22.680323 22.690848 22.706403 22.720106 31.561418 31.572906 41.551049 29.116929 22.048954 22.049010 15.955371 15.957934 15.958473 15.958156 15.958228 15.958310 15.957550 15.955784 15.955770 15.958141 15.958742 15.957496 15.957554 15.957688 15.957668 15.958484 15.957789 15.957677 2.625636 1.690925 1.686424 1.382877 1.371871 1.406465 1.482053 1.434779 1.433798 1.522689 1.480283 1.534331 1.410110 1.419483 1.412197 1.451505 1.366114 1.460866 1.201772 1.188876 1.182808 1.073190 1.105821 1.041688 1.114105 1.176339 1.126062 1.117981 1.089396 1.167983 1.271822 1.126350 1.168410 1.170925 1.150567 1.376259 1.214397 1.297911 1.461816 1.392618 1.374770 1.269988 1.281285 1.288609 1.442320 1.128922 1.129965 1.221991 1.275901 1.166842 1.204801 1.243020 1.395684 1.462387 1.378920 1.393498 1.433342 2.259441 1.668500 1.680885 2.072845 1.126976 1.129833 1.366986 1.227865 1.078160 1.132821 1.000079 1.223879 1.027681 1.283114 1.013339 1.085694 1.193275 1.160226 1.095206 1.225427 1.179436 1.151391 1.253350 1.112967 1.090474 1.206824 1.388340 1.298782 1.380236 1.467669 1.394843 1.330837 1.358532 1.452918 1.358142 1.303421 1.343147 1.390353 1.262203 1.262396 1.368277 1.556771 1.461445 1.332837 1.319361 1.319874 1.121623 1.471948 1.310646 1.244135 1.522080 1.384946 1.461678 1.613286 1.655672 1.443182 1.317084 1.412836 1.626422 1.274284 1.355545 1.460068 1.486765 1.471661 1.516312 1.575044 1.697745 1.554712 1.679685 1.523001 1.541034 1.578079 1.567635 2.130974 1.831423 1.705124 1.840568 1.928817 2.218782 1.801526 1.873252 1.905298 2.531246 1.756158 2.365954 2.359082 2.275574 2.078854 2.182336 2.357732 2.387961 2.253573 2.259325 2.136377 2.378096 2.111676 2.037357 2.186448 2.413075 2.148296 2.368119 2.216030 2.142470 2.098867 2.127527 2.094808 1.957878 1.907667 1.841006 1.868765 2.178950 2.101456 1.739970 1.991611 2.197549 2.187806 2.576248 2.820023 2.632799 2.629503 2.745647 2.704078 2.681106 2.723939 2.659818 2.854975 2.945179 2.946539 2.879629 2.949154 2.987656 2.930959 2.858203 2.962084 3.075308 3.054783 2.906842 2.816364 3.039530 2.820803 2.758426 2.720315 2.785579 2.612442 2.629424 2.642169 2.698230 2.663158 2.654938 2.663539 2.747583 2.702888 2.725923 2.752913 2.752552 2.761591 2.776146 2.753393 2.845035 2.791595 2.726198 2.753765 2.685204 2.831257 2.854326 2.798805 2.808426 2.963076 2.887762 2.857608 3.067161 3.265087 4.121436 4.001367 4.942166 57.415534 57.409972 57.412397 57.408979 57.412748 57.411933 57.408175 57.398772 57.403540 57.403699 57.396806 57.379959 57.385929 57.379534 57.376795 57.369948 57.388678 57.392959 80.072191 80.072217 105.843950 8.838845749061D+02 PT8074.800S 2017-12-16T01:13:08.000+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 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 N 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 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S|49 H 1S|2S|50 H 1S|2S|51 H 1S|2S|52 H 1S|2S|53 H 1S|2S 1.13244 0.85922 0.97385 0.83838 1.34350 1.02748 1.03624 0.42048 0.27973 0.25125 1.15952 0.83072 0.83663 0.79300 0.89695 0.92487 1.15275 0.07374 0.08701 0.33533 1.15953 0.83071 0.83788 0.79446 0.88984 0.92973 1.15177 0.07925 0.08247 0.32907 1.17428 0.81394 0.72483 0.57583 0.86924 0.89743 0.87758 0.02728 0.15726 0.02842 1.17429 0.81391 0.72152 0.63311 0.87388 0.88740 0.87843 0.08640 0.08767 0.00825 1.17428 0.81419 0.72322 0.62566 0.89887 0.92003 0.84682 0.11590 0.21751 0.08058 1.17427 0.81420 0.72173 0.64236 0.91027 0.90430 0.85348 0.15339 0.17207 0.08869 1.17426 0.81422 0.72116 0.63363 0.86262 0.89713 0.90858 0.06548 0.16627 0.20425 1.17460 0.81365 0.78851 0.39293 0.93798 0.75272 0.78068 0.06137 0.12114 0.11169 1.17433 0.81412 0.72790 0.67475 0.82817 0.86314 0.93637 0.04882 0.11829 0.23778 1.17435 0.81410 0.73029 0.66005 0.79538 0.89795 0.92946 0.07411 0.10282 0.24605 1.17435 0.81418 0.73168 0.62750 0.92072 0.83484 0.86828 0.14495 0.07203 0.16587 1.17436 0.81419 0.73234 0.62452 0.80445 0.88659 0.93074 0.05006 0.14221 0.21178 1.17434 0.81419 0.73102 0.63030 0.86832 0.89286 0.86524 0.05802 0.16166 0.15733 1.17436 0.81419 0.73224 0.62501 0.89298 0.79811 0.93113 0.09898 0.08973 0.21212 1.17428 0.81423 0.72398 0.62053 0.85988 0.88623 0.91957 0.05969 0.15011 0.19310 1.17428 0.81422 0.72382 0.61962 0.89544 0.87073 0.89915 0.13984 0.09082 0.17018 1.17427 0.81423 0.72371 0.62223 0.86474 0.88060 0.92130 0.08053 0.12497 0.19758 1.17428 0.81422 0.72398 0.62009 0.85695 0.90812 0.90029 0.06150 0.16862 0.16960 1.17428 0.81428 0.72462 0.60568 0.88006 0.88409 0.89992 0.12794 0.12370 0.16467 1.17428 0.81428 0.72456 0.60600 0.90052 0.86491 0.89892 0.18479 0.06894 0.16275 0.50848 0.25347 0.50845 0.25465 0.51448 0.28827 0.50988 0.24568 0.50883 0.25840 0.51506 0.27982 0.51573 0.28856 0.51448 0.27154 0.51305 0.27895 0.51061 0.25720 0.51502 0.27747 0.51482 0.27111 0.51398 0.30125 0.51769 0.28551 0.51569 0.27453 0.51473 0.30615 0.51407 0.30205 0.51582 0.27460 0.51583 0.27565 0.51473 0.30743 0.51536 0.29205 0.51190 0.28495 0.51188 0.28522 0.51530 0.29183 0.51500 0.28974 0.51169 0.28291 0.51166 0.28365 0.51517 0.29116 0.51638 0.27077 0.51450 0.29221 0.51622 0.26965 0.51454 0.29237 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 O N N C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.162559 -0.090523 -0.084705 -0.146094 -0.164851 -0.417065 -0.434773 -0.447604 0.064728 -0.423678 -0.424570 -0.354401 -0.371232 -0.353299 -0.368856 -0.401582 -0.398103 -0.404143 -0.397656 -0.399234 -0.399953 0.238043 0.236901 0.197249 0.244446 0.232775 0.205112 0.195712 0.213982 0.207998 0.232193 0.207507 0.214072 0.184772 0.196802 0.209771 0.179117 0.183874 0.209579 0.208518 0.177837 0.192586 0.203145 0.202905 0.192873 0.195270 0.205399 0.204682 0.193668 0.212845 0.193293 0.214134 0.193093 0.00000 -9.91685 -9.91377 -9.91152 -9.90928 -9.90863 -9.90505 -9.90239 -9.89083 -9.89025 -9.88997 -9.88995 -9.88895 -9.88800 -9.88730 -9.88720 -9.88530 -0.94124 -0.84073 -0.83395 -0.75299 -0.72293 -0.71301 -0.68654 -0.67711 -0.67276 -0.66260 -0.60874 -0.60110 -0.56342 -0.55861 -0.55447 -0.54234 -0.52916 -0.51190 -0.48784 -0.48400 -0.46165 -0.44199 -0.43354 -0.42380 -0.40902 -0.40208 -0.39867 -0.39806 -0.39317 -0.39089 -0.38102 -0.37493 -0.37160 -0.36412 -0.36362 -0.35738 -0.35246 -0.34400 -0.33808 -0.33792 -0.33162 -0.32678 -0.31761 -0.31176 -0.30390 -0.30040 -0.29650 -0.29136 -0.28145 -0.28040 -0.27638 -0.27595 -0.27126 -0.26805 -0.26639 -0.26224 -0.26190 -0.18811 -0.16421 -0.15729 -0.05911 0.07124 0.07477 0.08647 0.09436 0.09565 0.09792 0.10051 0.10392 0.10518 0.10793 0.11158 0.11841 0.11889 0.12464 0.12667 0.13213 0.13466 0.13907 0.14427 0.14880 0.15183 0.15620 0.15975 0.16157 0.16781 0.17005 0.17221 0.17648 0.17997 0.18472 0.19016 0.19098 0.19522 0.19631 0.20097 0.20366 0.20457 0.20638 0.20779 0.20919 0.21388 0.21660 0.21870 0.22193 0.22470 0.22970 0.23765 0.24392 0.24819 0.25296 0.25600 0.26043 0.26565 0.27381 0.28249 0.28361 0.28998 0.29587 0.30094 0.30156 0.30505 0.31533 0.31698 0.32335 0.33458 0.33985 0.34903 0.35259 0.35986 0.36541 0.36716 0.37099 0.37868 0.38492 0.39275 0.39385 0.39576 0.40497 0.41366 0.42732 0.43118 0.43578 0.43894 0.44714 0.45884 0.46512 0.46876 0.47505 0.48202 0.48362 0.49173 0.50191 0.50882 0.51458 0.52042 0.52693 0.53147 0.53938 0.55274 0.55788 0.57367 0.58372 0.60244 0.60653 0.63726 0.64706 0.68103 0.72264 0.74544 0.75703 0.77644 0.80378 0.83039 0.84060 0.84460 0.84789 0.85713 0.87359 0.88689 0.90065 0.90587 0.92970 0.93839 0.94558 0.94881 0.95848 0.96260 0.96843 0.98884 1.00510 1.01068 1.01348 1.02560 1.03907 1.04847 1.06911 1.07438 1.08667 1.09431 1.10763 1.10872 1.12155 1.12700 1.13610 1.13843 1.14501 1.15444 1.15849 1.17039 1.17178 1.18238 1.19189 1.20034 1.20853 1.22795 1.23160 1.24857 1.26278 1.28827 1.31331 1.35406 1.40338 1.41586 1.43035 1.44321 1.46130 1.47370 1.49331 1.59625 1.61000 1.71333 22.43576 22.49315 22.50265 22.57321 22.58745 22.59220 22.59337 22.59746 22.61703 22.64078 22.66142 22.67025 22.67389 22.67579 22.68032 22.69085 22.70640 22.72011 31.56142 31.57291 41.55105 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 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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 -18.74721 -13.98743 -13.98051 -9.97700 -9.92335 -9.91685 -9.91377 -9.91152 -9.90928 -9.90863 -9.90505 -9.90239 -9.89083 -9.89025 -9.88997 -9.88995 -9.88895 -9.88800 -9.88730 -9.88720 -9.88530 -0.94124 -0.84073 -0.83395 -0.75299 -0.72293 -0.71301 -0.68654 -0.67711 -0.67276 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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 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 46 H 1S 2S 47 H 1S 2S 48 H 1S 2S 49 H 1S 2S 50 H 1S 2S 51 H 1S 2S 52 H 1S 2S 53 H 1S 2S 1 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 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 N 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 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S|49 H 1S|2S|50 H 1S|2S|51 H 1S|2S|52 H 1S|2S|53 H 1S|2S 1.13254 0.85915 0.97705 0.86317 1.33419 1.03740 0.99456 0.42806 0.27412 0.29626 1.15941 0.83084 0.82895 0.77327 0.89829 0.90312 1.20477 0.05697 0.04142 0.38135 1.15939 0.83087 0.82798 0.76655 0.89441 0.91641 1.20027 0.05622 0.05022 0.37626 1.17430 0.81395 0.72369 0.58654 0.86963 0.89639 0.87045 0.03988 0.13968 0.03899 1.17431 0.81391 0.72127 0.64546 0.86638 0.89812 0.86607 0.08183 0.09543 0.00774 1.17430 0.81419 0.72303 0.63911 0.89602 0.92257 0.83512 0.10575 0.22806 0.07643 1.17429 0.81421 0.72215 0.65222 0.91363 0.89820 0.84496 0.15630 0.15029 0.09844 1.17429 0.81423 0.72091 0.64138 0.85637 0.89038 0.91080 0.06592 0.15856 0.20865 1.17470 0.81368 0.78860 0.40967 0.92486 0.77952 0.72446 0.07534 0.09807 0.13069 1.17433 0.81413 0.72890 0.66265 0.82693 0.88218 0.92309 0.04101 0.12833 0.23145 1.17435 0.81414 0.73059 0.65309 0.80214 0.90478 0.91558 0.06694 0.12106 0.23539 1.17434 0.81420 0.73067 0.62852 0.92147 0.81546 0.88974 0.14026 0.05766 0.18078 1.17435 0.81419 0.73188 0.62427 0.80727 0.89652 0.91951 0.04074 0.14884 0.20300 1.17434 0.81420 0.73109 0.63092 0.85661 0.88931 0.88222 0.05366 0.15336 0.16813 1.17436 0.81420 0.73234 0.62581 0.90113 0.79793 0.92277 0.11429 0.07977 0.20273 1.17429 0.81423 0.72374 0.62486 0.85537 0.88915 0.91431 0.05935 0.15233 0.19239 1.17429 0.81422 0.72357 0.62502 0.88989 0.86388 0.90523 0.13384 0.08336 0.18126 1.17429 0.81423 0.72383 0.62469 0.86712 0.87641 0.91629 0.08607 0.12100 0.19460 1.17429 0.81423 0.72413 0.62253 0.85351 0.90212 0.90302 0.05397 0.16374 0.17826 1.17431 0.81428 0.72419 0.61332 0.87752 0.87109 0.90465 0.13257 0.10492 0.18068 1.17430 0.81428 0.72412 0.61398 0.89301 0.85657 0.90367 0.17669 0.06485 0.17756 0.51248 0.25690 0.51423 0.24465 0.51273 0.28979 0.51115 0.24129 0.50921 0.25700 0.51414 0.28266 0.51487 0.29019 0.51386 0.27210 0.51380 0.26569 0.51034 0.27767 0.51759 0.27616 0.51213 0.27550 0.50979 0.31750 0.51993 0.27829 0.51754 0.26942 0.51037 0.32158 0.51011 0.31659 0.51876 0.26769 0.51784 0.27386 0.51065 0.32049 0.51401 0.29514 0.51227 0.28579 0.51225 0.28547 0.51391 0.29417 0.51374 0.29247 0.51222 0.28342 0.51211 0.28469 0.51375 0.29408 0.51567 0.27144 0.51304 0.29733 0.51554 0.26958 0.51296 0.29726 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 O N N C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.196493 -0.078397 -0.078562 -0.153495 -0.170514 -0.414596 -0.424703 -0.441483 0.080421 -0.413006 -0.418046 -0.353103 -0.360573 -0.353812 -0.365325 -0.400025 -0.394569 -0.398527 -0.389793 -0.397523 -0.399041 0.230622 0.241119 0.197480 0.247562 0.233792 0.203206 0.194936 0.214040 0.220513 0.211985 0.206244 0.212373 0.172713 0.201785 0.213038 0.168045 0.173305 0.213552 0.208297 0.168857 0.190852 0.201943 0.202281 0.191925 0.193790 0.204357 0.203199 0.192165 0.212893 0.189633 0.214880 0.189782 0.00000 -2.53901737e-01 -1.08155531e+00 2.57145564e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.6454 -2.7490 0.6536 2.8984 -119.4317 -135.3950 -132.4806 -0.0220 0.6627 5.8621 9.6707 -6.2926 -3.3781 -0.0220 0.6627 5.8621 -3.9145 -13.0966 -3.5430 -1.8302 4.5768 -21.1950 -0.7103 -2.1374 14.2362 2.9553 -11785.4947 -1435.9100 -843.2932 74.2114 15.8373 58.6917 26.7613 14.1969 -8.2118 -2209.3717 -2175.3878 -392.9520 -15.7176 13.5087 14.0958 0 -888.6081059 5.657E-9 7.988E-6 7.1899477,-4.6783769,-2.5115708,-0.0163306,0.4926888,4.3583367 C01 [X(C18H32N2O1)] -0.2539017 -1.0815553 0.2571456 @ -0.000002932 -0.000023170 0.000017401 -0.000003594 0.000000405 0.000008370 0.000007948 -0.000003238 -0.000020468 0.000008743 -0.000017916 0.000031877 -0.000014429 -0.000003775 0.000026127 -0.000001330 -0.000001675 -0.000016255 -0.000000838 0.000001105 -0.000012815 0.000002290 0.000000677 0.000003830 0.000005850 0.000043122 -0.000045240 0.000000880 0.000006847 -0.000005373 -0.000016883 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0.000000417 -0.000000706 -0.000003114 0.000000546 0.000000870 0.000000634 -0.000002912 0.000001042 -0.000001448 -0.000001443 0.000000021 -0.000004741 0.000000253 -0.000002655 0.000000265 -0.000002370 0.000000578 -0.000000122 -0.000001148 -0.000001228 0.000000751 0.000001366 -0.000001686 0.000000424 0.000002041 0.000003514 -0.000001359 0.000000706 0.000002310 0.000000933 0.000000124 0.000003266 -0.000001149 -0.000000061 0.000002152 -0.000001525 0.000000509 -0.000002172 0.000000426 -0.000000429 -0.000001963 -0.000001204 -0.000002034 0.000003073 -0.000001946 -0.000001347 0.000001805 -0.000002899 260.2053999999998 AuxInfo=1/0/N:20,21,16,17,18,19,8,6,7,12,13,14,15,10,11,4,5,9,2,3,1/E:(1,2)(3,4,5,6)(8,9)(10,11,12,13)(14,15)(16,17)(19,20)/CRV:18.3,21.1/rA:53O1NNCCCCCC3CCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s4;s5;s6s7;s1s4s5;s2s4;s3s5;s2;s2;s3;s3;s12;s13;s14;s15;s16s17;s18s19;s4;s5;s6;s6;s7;s7;s8;s8;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2019 CBGUSER 000236587 EM64L-G09RevD.01 16-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 153 C1[X(C18H32N2O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 260.2053999999998 0 1 AuxInfo=1/0/N:20,21,16,17,18,19,8,6,7,12,13,14,15,10,11,4,5,9,2,3,1/E:(1,2)(3,4,5,6)(8,9)(10,11,12,13)(14,15)(16,17)(19,20)/CRV:18.3,21.1/rA:53O1NNCCCCCC3CCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s4;s5;s6s7;s1s4s5;s2s4;s3s5;s2;s2;s3;s3;s12;s13;s14;s15;s16s17;s18s19;s4;s5;s6;s6;s7;s7;s8;s8;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-12359.inp" -scrdir="/scratch/" chk=000236587-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 000236587 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000102 0.000028 0.080893 0.023790 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -8.497449e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1748.6896420533 274 632 274 81 81 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 53 53 53 1.00e+00 60 F C18H32N2O 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 0 260.2053999999998 AuxInfo=1/0/N:20,21,16,17,18,19,8,6,7,12,13,14,15,10,11,4,5,9,2,3,1/E:(1,2)(3,4,5,6)(8,9)(10,11,12,13)(14,15)(16,17)(19,20)/CRV:18.3,21.1/rA:53O1NNCCCCCC3CCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s4;s5;s6s7;s1s4s5;s2s4;s3s5;s2;s2;s3;s3;s12;s13;s14;s15;s16s17;s18s19;s4;s5;s6;s6;s7;s7;s8;s8;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.7246144 0.1095572 0.1048001 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= 18145 NPrTT= 89790 LenC2= 15203 LenP2D= 46808. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 274 RedAO= T EigKep= 1.38D-03 NBF= 274 NBsUse= 274 1.00D-06 EigRej= -1.00D+00 NBFU= 274 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= 261 262 262 262 262 MxSgAt= 53 MxSgA2= 53. 1 Closed 1 0 1 -888.152904434534 -888.317238036229 -0.164333601695 -888.516592095911 -0.199354059681 -887.613401885746 0.903190210164 -888.494267092331 -0.880865206585 -888.607500700344 -0.113233608014 -888.607703709521 -0.000203009177 -888.607833161576 -0.000129452054 -888.607841283164 -0.000008121588 -888.608109402952 -0.000268119788 -888.608109699457 -0.000000296504 -888.608109600554 0.000000098902 -888.608109806104 -0.000000205549 -888.608109820854 -0.000000014750 -888.608109820999 -0.000000000145 -888.608109821063 -0.000000000064 -888.608109821081 -0.000000000018 -888.608109821 17 8.838845628046e+02 -5.562811201553e+03 2.041628886874e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=720367586. IVT= 247636 IEndB= 247636 NGot= 939524096 MDV= 229554811 LenX= 229554811 LenY= 229479294 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= 37675 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= 53. Will process 54 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523288 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=720135328. 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= 37675 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 162 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 159 vectors produced by pass 0 Test12= 1.56D-14 1.00D-09 XBig12= 1.88D+02 3.16D+00. AX will form 159 AO Fock derivatives at one time. 159 vectors produced by pass 1 Test12= 1.56D-14 1.00D-09 XBig12= 3.38D+01 1.21D+00. 159 vectors produced by pass 2 Test12= 1.56D-14 1.00D-09 XBig12= 3.99D-02 1.61D-02. 159 vectors produced by pass 3 Test12= 1.56D-14 1.00D-09 XBig12= 1.00D-05 2.06D-04. 67 vectors produced by pass 4 Test12= 1.56D-14 1.00D-09 XBig12= 4.61D-10 1.33D-06. 3 vectors produced by pass 5 Test12= 1.56D-14 1.00D-09 XBig12= 1.92D-14 9.36D-09. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 706 with 162 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 204.79 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 252.804 2.430 187.396 0.039 5.381 174.177 324.352 6.302 326.252 2.244 18.615 314.093 (Enter /mnt/data/applications/G09/g09/l716.exe) PT5572.100S 2017-12-16T01:36:34.000+01:00 -18.74721 -13.98743 -13.98050 -9.97700 -9.92334 -9.91685 -9.91377 -9.91152 -9.90928 -9.90863 -9.90506 -9.90239 -9.89083 -9.89025 -9.88997 -9.88995 -9.88895 -9.88800 -9.88730 -9.88720 -9.88530 -0.94124 -0.84073 -0.83395 -0.75299 -0.72293 -0.71301 -0.68654 -0.67711 -0.67276 -0.66260 -0.60874 -0.60110 -0.56342 -0.55861 -0.55447 -0.54234 -0.52916 -0.51190 -0.48784 -0.48400 -0.46165 -0.44199 -0.43354 -0.42380 -0.40902 -0.40208 -0.39867 -0.39806 -0.39317 -0.39089 -0.38102 -0.37493 -0.37160 -0.36412 -0.36362 -0.35738 -0.35246 -0.34400 -0.33808 -0.33792 -0.33163 -0.32678 -0.31761 -0.31176 -0.30390 -0.30040 -0.29650 -0.29136 -0.28145 -0.28040 -0.27638 -0.27595 -0.27126 -0.26805 -0.26639 -0.26224 -0.26190 -0.18811 -0.16421 -0.15729 -0.05911 0.07124 0.07477 0.08647 0.09436 0.09565 0.09792 0.10051 0.10392 0.10518 0.10793 0.11158 0.11841 0.11889 0.12464 0.12667 0.13214 0.13466 0.13907 0.14427 0.14880 0.15183 0.15620 0.15975 0.16157 0.16781 0.17005 0.17221 0.17648 0.17997 0.18472 0.19016 0.19098 0.19522 0.19631 0.20097 0.20365 0.20457 0.20638 0.20779 0.20919 0.21388 0.21660 0.21870 0.22193 0.22470 0.22970 0.23765 0.24392 0.24820 0.25296 0.25600 0.26043 0.26565 0.27381 0.28249 0.28361 0.28999 0.29587 0.30094 0.30156 0.30505 0.31533 0.31698 0.32335 0.33457 0.33984 0.34903 0.35259 0.35986 0.36541 0.36716 0.37099 0.37866 0.38492 0.39275 0.39385 0.39576 0.40498 0.41366 0.42732 0.43118 0.43578 0.43894 0.44714 0.45885 0.46512 0.46876 0.47505 0.48202 0.48362 0.49173 0.50191 0.50882 0.51458 0.52042 0.52694 0.53147 0.53938 0.55274 0.55787 0.57367 0.58372 0.60244 0.60653 0.63726 0.64706 0.68102 0.72265 0.74544 0.75703 0.77644 0.80379 0.83038 0.84060 0.84459 0.84788 0.85713 0.87358 0.88687 0.90064 0.90587 0.92969 0.93839 0.94558 0.94881 0.95848 0.96260 0.96843 0.98884 1.00510 1.01067 1.01347 1.02560 1.03907 1.04847 1.06911 1.07438 1.08667 1.09431 1.10763 1.10872 1.12155 1.12700 1.13610 1.13843 1.14502 1.15444 1.15849 1.17039 1.17178 1.18238 1.19188 1.20034 1.20853 1.22796 1.23160 1.24857 1.26278 1.28827 1.31331 1.35406 1.40338 1.41585 1.43035 1.44321 1.46130 1.47370 1.49331 1.59625 1.61000 1.71333 22.43576 22.49315 22.50265 22.57321 22.58745 22.59220 22.59337 22.59745 22.61703 22.64078 22.66142 22.67025 22.67389 22.67579 22.68032 22.69085 22.70640 22.72010 31.56142 31.57291 41.55105 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 O N N C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.196482 -0.078333 -0.078606 -0.153495 -0.170315 -0.414559 -0.424714 -0.441534 0.080327 -0.413060 -0.418040 -0.353170 -0.360736 -0.353808 -0.365236 -0.400015 -0.394440 -0.398562 -0.389932 -0.397562 -0.398930 0.230621 0.241084 0.197476 0.247560 0.233777 0.203200 0.194947 0.214055 0.220527 0.212010 0.206237 0.212358 0.172730 0.201799 0.213073 0.168069 0.173301 0.213559 0.208280 0.168853 0.190861 0.201946 0.202257 0.191905 0.193785 0.204367 0.203229 0.192179 0.212897 0.189633 0.214870 0.189758 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 O N N C C C C C C C C C C C C C C C C C C -0.196482 -0.078333 -0.078606 0.077126 0.070769 0.030478 0.012263 -0.032532 0.080327 0.019476 0.000555 0.021360 0.020406 0.033052 0.011897 -0.007208 -0.000278 -0.000410 0.005475 0.004968 0.005698 0.00000 2.43540089e-01 1.07251543e+00 3.01537676e-01 2.52804496e+02 2.42991139e+00 1.87396004e+02 3.86184516e-02 5.38138416e+00 1.74177436e+02 -17.7106 -9.4718 -7.6668 -4.9288 -0.0009 -0.0003 0.0003 22.2779 29.1866 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -9.6673 22.0649 28.7800 37.8251 53.6929 76.0610 86.8270 117.1522 129.7948 149.7233 176.9455 211.7926 232.9294 235.0385 260.3746 285.1757 296.8075 314.4797 324.8952 349.5193 349.9614 383.6564 389.1437 427.5938 431.1488 448.2678 448.7552 449.5544 502.3363 535.9384 552.8088 582.1525 632.3142 682.8631 738.6241 761.5717 777.0922 803.3574 804.4418 824.7080 837.4305 842.9119 852.9139 853.9953 855.6915 863.6123 891.1646 902.6386 908.3331 939.0268 957.8342 958.7744 977.3055 994.1515 998.1677 1007.4408 1044.1812 1047.6457 1047.9081 1057.9680 1067.8669 1084.0117 1099.2057 1101.4428 1115.1715 1118.7446 1119.4835 1123.5731 1125.8982 1147.8260 1150.0770 1153.5555 1155.6882 1157.8100 1178.5957 1195.5594 1224.8954 1242.4638 1247.8841 1256.2182 1261.7317 1265.0524 1266.5825 1274.4990 1283.0072 1287.5033 1289.8029 1295.8504 1297.7284 1315.4753 1327.7969 1329.0217 1331.5467 1334.9553 1337.1559 1339.9381 1340.6065 1345.2778 1345.6378 1349.5485 1350.1535 1364.5275 1368.1804 1382.3595 1394.1394 1451.0555 1452.2499 1456.3820 1457.7546 1459.4901 1460.2692 1461.7242 1464.0136 1467.6079 1468.0443 1468.7390 1474.9899 1477.0085 1478.6203 1483.0601 1606.7776 2815.3223 2821.9695 2827.4721 2830.8303 2864.3663 2881.6910 2937.3262 2967.2578 2967.5524 2969.3815 2975.7593 2978.9151 2983.0539 2984.1684 2984.4934 2986.7675 3014.7028 3019.6153 3021.4151 3024.4166 3029.9832 3032.3880 3033.4089 3034.5150 3035.7837 3040.6960 3043.8608 3045.1955 3046.0285 3053.2536 3055.0288 3057.0028 3.2381 3.3179 3.6801 3.7871 3.5470 3.5265 4.0860 3.1013 4.1924 2.8231 2.6352 4.8389 1.8498 1.8367 2.2883 2.5325 2.6740 1.9951 2.1526 2.5024 2.3100 1.7863 1.8603 3.2784 3.1044 2.8518 3.1176 3.0013 3.1387 2.0873 1.8602 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