Gaussian 09 GINC-KIMIK2032 CBGUSER 000191503 EM64L-G09RevD.01 20-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 417.1849609999997 0 1 AuxInfo=1/0/N:30,28,29,26,27,17,18,23,20,25,14,16,15,21,22,19,24,12,11,10,13,9,3,8,5,6,7,4,2,1/E:(2,3)(4,5)(25,26)/CRV:1.3,2.3,3.3,4.3,5.3,8.3,9.3,10.3,14.3,15.3,16.3,17.3,18.2,19.2,20.2,24.1,27.1,30.4/rA:48P4OOOOOO1O1NN2N2N2NCCCCCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;s1;s1;s1;s1;;;;;;;s3;s2s9;s2s14;s14s15;s4s16;s9s11;s9s10;s10s19;s12s13s21;s11s12;s8s13;s24;s25;s25;s26;s27;s28s29;s14;s15;s16;s17;s17;s18;s18;s3;s20;s23;s13;s5;s6;s26;s27;s28;s29;s30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-23675.inp" -scrdir="/scratch/" chk=000191503.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 000191503 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 31 16 16 16 16 16 16 16 14 14 14 14 14 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 30.9737634 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 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 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 0 0 0 0 0 0 0 2 2 2 2 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 1 1 1 2 2 3 3 4 5 6 8 9 9 9 10 10 11 11 12 12 13 13 13 14 14 14 15 15 16 16 17 17 18 18 19 20 21 23 24 25 25 26 26 27 27 28 28 29 29 30 4 5 6 7 15 16 14 38 18 42 43 24 15 19 20 20 21 19 23 22 23 22 24 41 16 17 31 17 32 18 33 34 35 36 37 21 39 22 40 25 26 27 28 44 29 45 30 46 30 47 48 1.633 1.6418 1.6621 1.4583 1.4373 1.454 1.4191 0.9825 1.4469 1.0029 0.9867 1.2004 1.4913 1.4014 1.4368 1.3357 1.4073 1.3724 1.3587 1.3652 1.3738 1.3994 1.4409 1.0331 1.5553 1.5414 1.1123 1.5294 1.1167 1.5325 1.1148 1.1076 1.1124 1.1124 1.1072 1.4423 1.0932 1.4296 1.1051 1.4998 1.4007 1.4007 1.3978 1.0911 1.3975 1.0905 1.399 1.0897 1.3994 1.0897 1.0902 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 4 4 5 5 6 15 14 1 1 1 15 15 19 20 19 22 22 22 24 3 3 3 16 16 17 2 2 2 9 9 17 2 2 2 14 14 18 14 14 14 15 15 34 4 4 4 16 16 36 9 9 11 9 9 10 10 10 19 12 12 13 11 11 12 8 8 13 24 24 26 25 25 28 25 25 29 26 26 30 27 27 30 28 28 29 1 1 1 1 1 1 2 3 4 5 6 9 9 9 10 11 12 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 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 29 29 29 30 30 30 5 6 7 6 7 7 16 38 18 42 43 19 20 20 21 23 23 24 41 41 16 17 31 17 31 31 9 17 32 17 32 32 14 18 33 18 33 33 15 34 35 34 35 35 16 36 37 36 37 37 11 21 21 10 39 39 19 22 22 13 21 21 12 40 40 13 25 25 26 27 27 28 44 44 29 45 45 30 46 46 30 47 47 29 48 48 102.3901 106.9731 113.1531 95.7745 121.5355 114.7755 110.4915 111.7688 119.1278 117.6468 118.257 130.5458 123.3829 106.0139 105.8129 113.7582 119.1902 127.0955 114.8803 118.0076 110.6472 112.0525 102.1592 105.0201 114.0179 113.1555 105.2091 106.9104 104.5431 115.0908 108.5829 115.4424 105.036 111.0417 103.2396 112.584 113.5027 110.8761 106.1334 110.9538 111.3554 111.4951 113.6451 103.3784 107.1754 102.6452 113.306 111.4156 112.776 109.0917 130.4625 105.7151 123.8198 112.4008 120.69 126.9059 110.053 132.6841 117.2599 121.7891 118.7302 119.4796 127.2398 117.206 115.5542 123.6582 125.7135 110.624 118.85 120.4291 120.682 119.4775 120.1902 120.3307 119.4884 120.3587 120.1499 120.0785 119.8552 120.0657 120.074 119.8851 120.0408 120.1976 119.9121 119.89 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 6 7 4 6 7 4 5 7 16 16 16 15 15 15 38 38 38 1 1 1 19 19 19 20 20 20 15 15 20 20 15 15 19 19 21 21 20 20 23 23 19 19 23 23 22 22 24 24 41 41 22 22 41 41 3 3 3 17 17 17 31 31 31 3 3 3 16 16 16 31 31 31 2 2 2 9 9 9 32 32 32 2 2 2 14 14 14 33 33 33 9 9 11 11 10 10 19 19 8 8 13 13 24 24 27 27 24 24 26 26 25 25 44 44 25 25 45 45 26 26 46 46 27 27 47 47 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 4 4 4 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 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 19 19 19 19 21 21 21 21 24 24 24 24 25 25 25 25 25 25 25 25 26 26 26 26 27 27 27 27 28 28 28 28 29 29 29 29 4 4 4 5 5 5 6 6 6 15 15 15 16 16 16 14 14 14 18 18 18 15 15 15 15 15 15 19 19 19 19 20 20 20 20 20 20 21 21 19 19 23 23 22 22 23 23 22 22 22 22 24 24 24 24 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 21 21 21 21 22 22 22 22 25 25 25 25 26 26 26 26 27 27 27 27 28 28 28 28 29 29 29 29 30 30 30 30 30 30 30 30 18 18 18 42 42 42 43 43 43 9 17 32 14 18 33 16 17 31 16 36 37 2 17 32 2 17 32 11 21 11 21 10 39 10 39 9 39 19 22 9 21 12 40 13 21 11 40 12 21 12 21 8 25 8 25 2 18 33 2 18 33 2 18 33 15 34 35 15 34 35 15 34 35 14 34 35 14 34 35 14 34 35 4 36 37 4 36 37 4 36 37 10 22 10 22 12 13 12 13 26 27 26 27 28 44 28 44 29 45 29 45 30 46 30 46 30 47 30 47 29 48 29 48 28 48 28 48 -30.6294 69.435 -163.1885 130.6998 21.8781 -101.9181 99.7509 -155.3956 -26.6649 -100.0967 22.7205 145.5916 -26.6025 95.3624 -145.7728 59.2189 -57.6181 -179.0367 -115.5289 127.0183 9.5251 145.7176 28.3214 -102.8171 -31.1253 -148.5215 80.34 3.1941 -177.392 -179.5482 -0.1344 177.2052 -2.1711 -0.2993 -179.6757 0.6032 179.9325 -0.6816 178.6466 178.9477 -0.3732 0.1572 -179.8854 179.8554 0.2385 -0.1001 179.9419 1.7515 -178.6344 -179.7687 -0.1546 3.1653 -177.5455 -175.2726 4.0166 -101.6488 137.3951 10.401 19.451 -101.5051 131.5008 143.8739 22.9178 -104.0763 113.7263 -7.5541 -122.1214 -6.446 -127.7263 117.7064 -131.4128 107.3068 -7.2604 -9.0621 111.8699 -131.7778 107.3692 -131.6988 -15.3465 -124.8652 -3.9332 112.4191 88.1284 -160.3194 -37.2451 -154.4165 -42.8642 80.2101 -26.0354 85.5168 -151.4089 0.5043 -178.94 179.9676 0.5232 -179.7214 0.6527 -0.4314 179.9427 64.7203 -113.0264 -114.551 67.7023 -178.2748 1.2727 -0.534 179.0135 178.0161 -1.3551 0.311 -179.0601 0.358 -179.9423 -179.1888 0.5108 0.0883 -179.7641 179.4607 -0.3916 0.0362 179.836 -179.6628 0.137 -0.2614 179.9388 179.5907 -0.209 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 274 288 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 48 48 48 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= 24310 NPrTT= 124934 LenC2= 18825 LenP2D= 56765. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 344 RedAO= T EigKep= 1.02D-03 NBF= 344 NBsUse= 344 1.00D-06 EigRej= -1.00D+00 NBFU= 344 Using GEDIIS/GDIIS optimizer. local minimum Step number 114 out of a maximum of 274 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00128 0.00145 0.00182 0.00401 0.00561 0.00709 0.00892 0.00973 0.01139 0.01249 0.01554 0.01694 0.01706 0.01791 0.01965 0.02007 0.02082 0.02096 0.02098 0.02102 0.02107 0.02113 0.02118 0.02170 0.02184 0.02377 0.02735 0.03073 0.03189 0.03816 0.03961 0.04231 0.04445 0.04739 0.04921 0.05250 0.05356 0.05499 0.05561 0.05977 0.06201 0.06590 0.07041 0.07099 0.07662 0.08446 0.08829 0.09350 0.10443 0.11545 0.12006 0.13259 0.13911 0.14375 0.14621 0.14729 0.15347 0.15444 0.15784 0.15878 0.15996 0.16004 0.16094 0.16208 0.16618 0.17351 0.17692 0.18529 0.19149 0.20736 0.21390 0.21818 0.22011 0.22599 0.23436 0.23689 0.23734 0.24297 0.24472 0.24893 0.25492 0.25660 0.26114 0.26598 0.27302 0.27904 0.28552 0.29680 0.30338 0.31636 0.31957 0.32146 0.32326 0.32423 0.32557 0.32842 0.32984 0.33167 0.33404 0.34590 0.34689 0.34722 0.34731 0.34802 0.34855 0.34890 0.35024 0.36010 0.37037 0.38164 0.39211 0.39748 0.40612 0.41676 0.41785 0.42644 0.43028 0.43944 0.44421 0.45106 0.45681 0.45757 0.46061 0.46777 0.47777 0.48440 0.49039 0.49296 0.50043 0.50920 0.51535 0.52426 0.55300 0.69318 0.94059 1.08944 5.97312 10.34974 RFO step: Lambda=-2.04094642D-07. 1 2 0.00067643 0.00000030 0.00000019 0.00000005 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 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 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 3.38243 3.12182 3.24707 3.01299 2.76907 2.84415 2.76803 1.87600 2.78487 2.39467 1.87287 2.37443 2.86136 2.68283 2.61522 2.54497 2.65609 2.56782 2.59689 2.58966 2.57634 2.61879 2.70994 1.96194 2.93206 2.95749 2.08018 2.93271 2.07886 2.91766 2.08005 2.08211 2.07969 2.09366 2.09525 2.68387 2.04884 2.69683 2.06627 2.83328 2.68427 2.68639 2.66110 2.06948 2.66807 2.07169 2.67708 2.06988 2.67191 2.06899 2.07084 1.85008 1.72661 1.94946 1.79007 2.06583 2.04198 1.86762 1.89657 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2.07171 2.67707 2.06987 2.67192 2.06898 2.07083 1.84999 1.72666 1.94933 1.79015 2.06595 2.04194 1.86767 1.89659 2.06421 2.06596 1.98971 2.27680 2.08152 1.86716 1.86206 1.95262 2.07319 2.21128 2.01806 2.05245 1.94363 1.95924 1.81436 1.81540 1.97628 1.95952 1.85027 1.85076 1.86472 1.98165 1.89999 2.00554 1.77061 2.02317 1.82107 1.95859 1.96333 1.92008 1.83028 1.90327 1.97078 1.93361 1.95590 1.87046 1.90664 1.92238 1.93276 1.88046 1.95256 1.86805 2.25940 1.84336 2.18010 1.94909 2.14466 2.18068 1.90052 2.31585 2.05510 2.13118 2.04818 2.09792 2.23526 2.02394 2.02334 2.13251 2.15721 1.99291 2.04984 2.14335 2.08934 2.09857 2.06682 2.11778 2.09069 2.12239 2.06957 2.09383 2.09376 2.09559 2.09940 2.08328 2.10048 2.09441 2.09464 2.09412 1.84625 -2.58839 -0.42685 -0.08533 -1.88755 2.11867 1.37329 -3.01248 -0.72096 -1.58554 0.52611 2.67318 -0.72259 1.40375 -2.76533 0.92267 -1.10487 3.05636 3.09182 1.02964 -1.03327 2.31002 0.28519 -1.97272 -0.42290 -2.44773 1.57755 0.40859 -2.70602 -3.10394 0.06464 2.77795 -0.22813 -0.04194 -3.04802 0.00052 3.00326 0.04154 -2.92742 -3.08506 0.02485 0.11284 -3.06925 2.92964 -0.09547 -0.07731 3.10477 0.37059 -2.89072 -2.71238 0.30949 0.45141 -2.72483 -2.74982 0.35712 -1.49120 2.62139 0.44502 0.62269 -1.54791 2.55891 2.75475 0.58416 -1.59221 1.78175 -0.28986 -2.36707 -0.32167 -2.39328 1.81269 -2.46478 1.74680 -0.33042 -0.11160 1.93942 -2.25561 1.91294 -2.31922 -0.23107 -2.16703 -0.11601 1.97214 0.91256 3.00080 -1.23379 2.93551 -1.25943 0.78917 -1.14761 0.94063 2.98923 -0.06580 2.93263 3.10120 -0.18356 -3.11445 0.14129 0.21183 -2.81561 0.34773 -2.75491 -2.75865 0.42189 -3.12106 0.01399 -0.01716 3.11788 3.11299 0.00739 0.01120 -3.09441 0.00902 -3.13437 -3.12583 0.01397 0.00283 -3.13151 3.10952 -0.02482 0.00509 3.13929 -3.13471 -0.00051 -0.01103 3.13795 3.12324 -0.01096 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000114 0.000029 0.002994 0.000676 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.516233e-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 1 1 1 1 2 2 3 3 4 5 6 8 9 9 9 10 10 11 11 12 12 13 13 13 14 14 14 15 15 16 16 17 17 18 18 19 20 21 23 24 25 25 26 26 27 27 28 28 29 29 30 4 5 6 7 15 16 14 38 18 42 43 24 15 19 20 20 21 19 23 22 23 22 24 41 16 17 31 17 32 18 33 34 35 36 37 21 39 22 40 25 26 27 28 44 29 45 30 46 30 47 48 1.7899 1.652 1.7183 1.5944 1.4653 1.5051 1.4648 0.9927 1.4737 1.2672 0.9911 1.2565 1.5142 1.4197 1.3839 1.3467 1.4055 1.3588 1.3742 1.3704 1.3633 1.3858 1.434 1.0382 1.5516 1.565 1.1008 1.5519 1.1001 1.544 1.1007 1.1018 1.1005 1.1079 1.1088 1.4202 1.0842 1.4271 1.0934 1.4993 1.4205 1.4216 1.4082 1.0951 1.4119 1.0963 1.4167 1.0953 1.4139 1.0949 1.0958 -DE/DX = 0.0|-DE/DX = 0.0001|-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 = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 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 4 4 4 5 5 6 15 14 1 1 1 15 15 19 20 19 22 22 22 24 3 3 3 16 16 17 2 2 2 9 9 17 2 2 2 14 14 18 14 14 14 15 15 34 4 4 4 16 16 36 9 9 11 9 9 10 10 10 19 12 12 13 11 11 12 8 8 13 24 24 26 25 25 28 25 25 29 26 26 30 27 27 30 28 28 29 1 1 1 1 1 1 2 3 4 5 6 9 9 9 10 11 12 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 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 29 29 29 30 30 30 5 6 7 6 7 7 16 38 18 42 43 19 20 20 21 23 23 24 41 41 16 17 31 17 31 31 9 17 32 17 32 32 14 18 33 18 33 33 15 34 35 34 35 35 16 36 37 36 37 37 11 21 21 10 39 39 19 22 22 13 21 21 12 40 40 13 25 25 26 27 27 28 44 44 29 45 45 30 46 46 30 47 47 29 48 48 106.002 98.9273 111.6956 102.5633 118.3635 116.9966 107.0069 108.6652 118.2359 118.3469 113.9975 130.4456 119.2607 106.9775 106.6923 111.8793 118.7854 126.6834 115.6277 117.6081 111.3538 112.2628 103.951 104.0153 113.2369 112.2732 106.0232 106.041 106.8438 113.536 108.8563 114.9066 101.4466 115.9131 104.3368 112.2336 112.4841 110.014 104.8674 109.0633 112.9194 110.7877 112.0617 107.1575 109.2373 110.135 110.7289 107.7493 111.8789 107.0438 129.4579 105.618 124.9054 111.6737 122.8832 124.9389 108.8898 132.6873 117.7531 122.1076 117.3498 120.2043 128.0713 115.9613 115.931 122.1888 123.6009 114.1785 117.4497 122.8027 119.71 120.2391 118.4223 121.3375 119.7887 121.6039 118.576 119.968 119.9633 120.0686 120.2858 119.3606 120.3523 120.0004 120.0138 119.9844 -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 = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 5 6 7 4 6 7 4 5 7 16 16 16 15 15 15 38 38 38 1 1 1 19 19 19 20 20 20 15 15 20 20 15 15 19 19 21 21 20 20 23 23 19 19 23 23 22 22 24 24 41 41 22 22 41 41 3 3 3 17 17 17 31 31 31 3 3 3 16 16 16 31 31 31 2 2 2 9 9 9 32 32 32 2 2 2 14 14 14 33 33 33 9 9 11 11 10 10 19 19 8 8 13 13 24 24 27 27 24 24 26 26 25 25 44 44 25 25 45 45 26 26 46 46 27 27 47 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 4 4 4 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 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 19 19 19 19 21 21 21 21 24 24 24 24 25 25 25 25 25 25 25 25 26 26 26 26 27 27 27 27 28 28 28 28 29 29 29 4 4 4 5 5 5 6 6 6 15 15 15 16 16 16 14 14 14 18 18 18 15 15 15 15 15 15 19 19 19 19 20 20 20 20 20 20 21 21 19 19 23 23 22 22 23 23 22 22 22 22 24 24 24 24 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 21 21 21 21 22 22 22 22 25 25 25 25 26 26 26 26 27 27 27 27 28 28 28 28 29 29 29 29 30 30 30 30 30 30 30 18 18 18 42 42 42 43 43 43 9 17 32 14 18 33 16 17 31 16 36 37 2 17 32 2 17 32 11 21 11 21 10 39 10 39 9 39 19 22 9 21 12 40 13 21 11 40 12 21 12 21 8 25 8 25 2 18 33 2 18 33 2 18 33 15 34 35 15 34 35 15 34 35 14 34 35 14 34 35 14 34 35 4 36 37 4 36 37 4 36 37 10 22 10 22 12 13 12 13 26 27 26 27 28 44 28 44 29 45 29 45 30 46 30 46 30 47 30 47 29 48 29 48 28 48 28 105.7632 -148.3278 -24.4769 -4.865 -108.1212 121.4249 78.7509 -172.5316 -41.249 -90.8382 30.1505 153.1678 -41.4063 80.4367 -158.4378 52.9712 -63.1982 175.2212 177.1363 58.9823 -59.2172 132.3134 16.2945 -113.0632 -24.2366 -140.2555 90.3868 23.4582 -155.0069 -177.8258 3.709 159.129 -13.0871 -2.4107 -174.6268 0.0364 172.0612 2.3771 -167.7429 -176.769 1.4284 6.4562 -175.8468 167.8501 -5.4777 -4.418 177.8845 21.215 -165.6432 -155.4173 17.7245 25.8677 -156.1152 -157.559 20.4581 -85.4428 150.1924 25.4878 35.6785 -88.6863 146.6091 157.8404 33.4756 -91.2291 102.0831 -16.6182 -135.6293 -18.4284 -137.1297 103.8592 -141.2253 100.0734 -18.9377 -6.4009 111.1305 -129.2445 109.6075 -132.8611 -13.2362 -124.1707 -6.6394 112.9856 52.2842 171.9218 -70.6796 168.1947 -72.1677 45.2309 -65.7479 53.8897 171.2882 -3.7719 168.0343 177.6731 -10.5207 -178.4284 8.1105 12.1422 -161.3189 19.9288 -157.832 -158.0564 24.1828 -178.8205 0.8049 -0.9874 178.6379 178.3584 0.4238 0.6462 -177.2883 0.5182 -179.586 -179.0961 0.7998 0.1602 -179.4233 178.157 -1.4264 0.2926 179.8689 -179.6031 -0.0269 -0.6328 179.7908 178.9465 -DE/DX = -0.0001|-DE/DX = -0.0001|-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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-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 = -0.0001|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 417.1849609999997 AuxInfo=1/0/N:30,28,29,26,27,17,18,23,20,25,14,16,15,21,22,19,24,12,11,10,13,9,3,8,5,6,7,4,2,1/E:(2,3)(4,5)(25,26)/CRV:1.3,2.3,3.3,4.3,5.3,8.3,9.3,10.3,14.3,15.3,16.3,17.3,18.2,19.2,20.2,24.1,27.1,30.4/rA:48P4OOOOOO1O1NN2N2N2NCCCCCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;s1;s1;s1;s1;;;;;;;s3;s2s9;s2s14;s14s15;s4s16;s9s11;s9s10;s10s19;s12s13s21;s11s12;s8s13;s24;s25;s25;s26;s27;s28s29;s14;s15;s16;s17;s17;s18;s18;s3;s20;s23;s13;s5;s6;s26;s27;s28;s29;s30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.819900 0.000000 6.023576 3.226022 0.000000 1.633036 3.128836 4.593039 0.000000 1.641827 4.173550 6.422799 2.552054 0.000000 1.662094 3.218806 6.070921 2.648410 2.450975 0.000000 1.458301 5.113946 7.104452 2.581894 2.706802 2.630719 0.000000 8.937164 8.766178 10.485421 9.335737 7.390994 8.802392 10.047349 0.000000 4.587868 2.326912 4.670325 4.370597 4.067264 3.940086 6.034914 6.547209 0.000000 4.338145 4.030193 6.748257 4.885292 3.309680 3.674654 5.616299 5.317371 2.304649 0.000000 6.575320 4.472317 5.511018 6.177870 5.652549 6.274456 8.016871 5.267747 2.518647 3.645761 0.000000 7.380272 6.346985 7.781703 7.404082 6.039538 7.178498 8.702682 2.826899 4.124048 3.771121 2.447961 0.000000 6.792197 6.824468 8.981856 7.342751 5.313499 6.528871 7.913070 2.331163 4.708062 3.077885 4.263336 2.415546 0.000000 5.065052 2.388813 1.419079 3.753990 5.209652 5.144030 6.290263 9.136691 3.452428 5.439035 4.334030 6.488603 7.597932 0.000000 4.875735 1.437334 3.418985 4.260631 4.801368 4.230232 6.271022 7.928271 1.491288 3.714924 3.263217 5.345040 6.182512 2.454636 0.000000 3.638466 1.454042 2.447263 2.398257 4.068408 3.684397 4.840021 9.154482 3.174511 4.784037 4.836124 6.714894 7.326001 1.555265 2.375587 0.000000 5.649682 2.384074 2.456091 4.665201 5.524611 5.372606 7.017847 8.264539 2.548984 4.790281 3.162857 5.510561 6.812833 1.541438 1.529393 2.457125 0.000000 2.657160 2.462317 3.677424 1.446878 2.813339 3.267974 3.887423 8.472865 3.374902 4.326979 4.880924 6.301464 6.629630 2.568684 3.241275 1.532517 3.395191 0.000000 5.442185 3.636413 5.444956 5.269304 4.538990 5.004922 6.882145 5.309586 1.401417 2.335150 1.372373 2.747753 3.738177 4.159035 2.627742 4.206552 3.124610 4.139443 0.000000 3.827007 2.753931 5.659901 4.125157 3.259201 2.948037 5.197131 6.482655 1.436808 1.335749 3.620626 4.533686 4.335901 4.445352 2.578045 3.688570 3.844417 3.546366 2.267014 0.000000 5.293409 4.449844 6.659195 5.528544 4.117039 4.852500 6.639726 4.367579 2.266980 1.407346 2.483363 2.404918 2.443581 5.312007 3.739135 5.053660 4.464016 4.645119 1.442318 2.188462 0.000000 6.423588 5.822666 7.759523 6.694983 5.051181 6.134549 7.697916 2.953141 3.605131 2.598522 2.863949 1.365170 1.399413 6.402067 5.020406 6.307706 5.521591 5.779501 2.452105 3.600981 1.429584 0.000000 7.390556 5.740514 6.758829 7.133389 6.238565 7.178610 8.788237 4.139634 3.652271 4.107083 1.358688 1.373809 3.659602 5.562379 4.588376 6.048585 4.483414 5.874182 2.287329 4.478524 2.722916 2.362292 0.000000 8.085780 8.228637 10.234101 8.647896 6.543350 7.910796 9.135179 1.200367 6.078307 4.515895 5.263874 2.987881 1.440904 8.851325 7.531061 8.672212 8.049365 7.923375 4.994180 5.775076 3.816060 2.543020 4.360506 0.000000 8.428504 9.096328 11.327499 9.224746 6.892371 8.266141 9.302096 2.406661 7.072199 5.175590 6.611862 4.446260 2.418253 9.925932 8.558603 9.562986 9.215804 8.701976 6.155955 6.505257 4.829712 3.776399 5.809265 1.499785 0.000000 9.516829 10.061078 12.411257 10.386823 8.047951 9.191824 10.367465 3.115645 7.989692 6.069683 7.541554 5.365897 3.449381 11.030620 9.471973 10.657974 10.213562 9.887444 7.099731 7.384202 5.785556 4.757708 6.714654 2.497734 1.400714 0.000000 7.968724 9.212334 11.448951 8.865236 6.416346 8.017008 8.675919 3.434661 7.401001 5.392816 7.184097 5.181424 3.069521 10.032031 8.868726 9.540899 9.523424 8.502730 6.611478 6.703942 5.253488 4.389425 6.492372 2.517778 1.400688 2.434379 0.000000 10.119709 11.034611 13.510484 11.138093 8.693451 9.820086 10.816103 4.433942 9.076216 7.008292 8.830080 6.703459 4.636368 12.121712 10.562273 11.629896 11.378862 10.784309 8.290291 8.323495 6.918347 6.001041 8.055524 3.782950 2.417201 1.397825 2.803341 0.000000 8.688225 10.272014 12.637141 9.742398 7.217810 8.737699 9.216587 4.661672 8.566595 6.435779 8.528825 6.557424 4.363214 11.225642 10.028999 10.621526 10.767593 9.537551 7.879270 7.731317 6.483359 5.715504 7.872165 3.795910 2.417051 2.803393 1.397522 2.425828 0.000000 9.740173 11.130709 13.614202 10.843153 8.321263 9.610437 10.282527 5.065160 9.334626 7.168862 9.267177 7.212506 5.005269 12.210340 10.815390 11.612814 11.630567 10.625458 8.634125 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0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 417.1849609999997 AuxInfo=1/0/N:30,28,29,26,27,17,18,23,20,25,14,16,15,21,22,19,24,12,11,13,9,10,3,8,6,7,4,2,5,1,42/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,8.3,9.3,10.3,14.3,15.3,16.3,17.3,18.2,19.2,24.1,26.1,30.4,31.2/rA:48P4OOOOOO1O1NNN2N2NCCCCCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH2HHHHHH/rB:;;s1;s1;s1;s1;;;;;;;s3;s2s9;s2s14;s14s15;s4s16;s9s11;s9s10;s10s19;s12s13s21;s11s12;s8s13;s24;s25;s25;s26;s27;s28s29;s14;s15;s16;s17;s17;s18;s18;s3;s20;s23;s13;s5s10;s6;s26;s27;s28;s29;s30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.676031 0.000000 6.555948 3.065776 0.000000 1.789904 2.947079 4.933130 0.000000 1.651999 5.094075 7.402993 2.750113 0.000000 1.718278 5.411043 7.420981 2.666602 2.629918 0.000000 1.594403 5.537961 6.767059 2.802831 2.788156 2.825216 0.000000 6.392965 8.562966 10.241755 7.239126 5.251505 7.735268 6.317914 0.000000 4.588911 2.380077 4.663364 3.457570 4.298297 5.755786 5.422943 6.539173 0.000000 3.395558 3.866607 6.465607 3.131593 2.420647 4.483826 4.481576 5.206253 2.259554 0.000000 5.791830 4.494515 5.596759 5.125468 5.381310 7.325985 6.063437 5.399490 2.512751 3.606847 0.000000 5.533054 6.198049 7.546990 5.653139 4.767933 7.141924 5.550652 2.990453 4.120991 3.757813 2.461251 0.000000 4.125084 6.437055 8.335367 4.907435 2.986353 5.516914 4.308989 2.356901 4.652836 3.085637 4.239694 2.411884 0.000000 5.368364 2.366320 1.464779 3.841549 6.107887 6.442961 5.566135 8.785576 3.488344 5.173105 4.337841 6.136969 6.879263 0.000000 5.290298 1.465331 3.358571 3.774285 5.391620 6.316292 6.037760 7.929748 1.514167 3.643141 3.297597 5.324830 6.034653 2.470666 0.000000 4.148234 1.505062 2.491602 2.460674 4.972414 5.022475 4.640685 8.474369 3.106339 4.314156 4.665240 6.135191 6.332977 1.551578 2.387994 0.000000 5.804111 2.410899 2.516329 4.354493 6.130750 7.015908 6.164497 8.152735 2.564741 4.635848 3.157462 5.325207 6.421869 1.565036 1.551924 2.456194 0.000000 2.805600 2.584571 3.796242 1.473692 3.739783 3.987668 3.137556 7.301864 3.165638 3.622513 4.400343 5.264211 5.118304 2.569841 3.170029 1.543957 3.251604 0.000000 4.745804 3.641856 5.427626 4.047327 4.248345 6.169804 5.301229 5.327639 1.419693 2.298953 1.358833 2.730891 3.691316 4.103292 2.664076 3.976972 3.094032 3.621189 0.000000 3.813557 2.659811 5.458213 2.873369 3.323681 4.747702 4.965481 6.420238 1.383916 1.346738 3.584656 4.532432 4.328183 4.308847 2.501280 3.429080 3.744552 3.210066 2.253474 0.000000 4.006061 4.331397 6.446268 3.815504 3.133181 5.412100 4.655537 4.321278 2.262364 1.405544 2.464174 2.389884 2.438636 5.057132 3.715957 4.580349 4.324504 3.819624 1.420243 2.208315 0.000000 4.430107 5.610119 7.406337 4.695378 3.470558 5.946814 4.702742 2.971763 3.595699 2.594628 2.874441 1.370388 1.385803 5.963398 4.969434 5.619684 5.292126 4.626322 2.437487 3.609222 1.427101 0.000000 6.066404 5.696872 6.741325 5.785384 5.501561 7.688604 6.128582 4.301094 3.648205 4.065165 1.374215 1.363342 3.631066 5.422835 4.609662 5.704562 4.409693 5.137701 2.264206 4.451459 2.686080 2.352862 0.000000 5.224591 7.850295 9.607270 6.219210 4.123063 6.531852 5.149534 1.256493 6.027195 4.487286 5.266214 3.001181 1.434040 8.143035 7.403735 7.675710 7.685023 6.401669 4.953442 5.749062 3.788946 2.520181 4.360722 0.000000 5.181846 8.594035 10.312998 6.520299 4.246980 6.285876 4.901644 2.431414 7.042528 5.330319 6.520131 4.346741 2.462852 8.864123 8.359816 8.263732 8.632843 6.849923 6.106812 6.604821 4.884560 3.762584 5.679682 1.499306 0.000000 6.491272 9.985601 11.724627 7.898775 5.512529 7.446779 6.188119 2.884979 8.366666 6.597689 7.736270 5.429634 3.724940 10.273145 9.721299 9.682732 10.004620 8.267276 7.390748 7.906593 6.158708 4.984113 6.786276 2.495809 1.420455 0.000000 4.255479 8.177221 9.790760 5.778781 3.675813 5.268240 3.770386 3.691774 6.979363 5.290348 6.763589 4.895530 2.906633 8.387163 8.164136 7.675487 8.403472 6.177858 6.226093 6.462717 5.044966 4.160578 6.113158 2.564790 1.421578 2.457669 0.000000 6.969636 10.877479 12.566215 8.543656 6.168992 7.714748 6.537073 4.282588 9.447224 7.613851 8.956154 6.707693 4.892131 11.140884 10.752397 10.472503 11.024512 8.994207 8.555294 8.903166 7.305844 6.205795 8.049244 3.800492 2.452637 1.408195 2.834322 0.000000 4.962647 9.252506 10.790231 6.640860 4.610178 5.649664 4.325537 4.861330 8.250016 6.520521 8.134296 6.284780 4.304959 9.435756 9.374622 8.657265 9.600474 7.127887 7.576829 7.656928 6.400224 5.569352 7.492580 3.846086 2.451236 2.827044 1.411880 2.451348 0.000000 6.309335 10.548869 12.141485 7.990162 5.786125 6.907913 5.738657 5.101108 9.396941 7.581037 9.133057 7.073769 5.125950 10.765266 10.598480 10.013957 10.844873 8.492984 8.637964 8.793897 7.410233 6.451615 8.359281 4.329121 2.831213 2.445998 2.450727 1.416651 1.413916 0.000000 5.420105 3.343957 2.033415 4.134759 6.267997 6.619363 5.296114 8.617892 4.120188 5.593707 4.461446 6.014550 6.822843 1.100783 3.366978 2.228633 2.228676 2.694319 4.418631 4.944471 5.294969 5.969883 5.343100 7.978462 8.625910 10.017806 8.102199 10.837486 9.101020 10.426573 0.000000 6.208508 2.071609 3.835714 4.678884 6.182865 7.107208 7.067978 8.590873 2.139996 4.228717 3.849666 5.998252 6.788697 3.289351 1.100083 3.291192 2.248696 4.219539 3.304592 3.006868 4.378022 5.678073 5.201598 8.148943 9.179613 10.505908 9.069678 11.582060 10.303628 11.492008 4.259042 0.000000 4.439587 2.072974 2.582645 2.759242 5.479781 4.982738 4.938795 9.394951 4.085750 5.116163 5.765643 7.174628 7.188981 2.219283 3.278368 1.100714 3.383583 2.181434 5.041095 4.209837 5.548783 6.589719 6.793689 8.524124 8.988461 10.401208 8.274487 11.094498 9.137909 10.523683 2.809696 4.013071 0.000000 6.890562 3.098822 2.523144 5.389485 7.199733 8.051831 7.247681 8.998121 3.379920 5.574054 3.750581 6.089053 7.389322 2.188542 2.199129 3.307811 1.101807 4.296801 3.907544 4.610835 5.235196 6.189893 5.020708 8.621738 9.633386 10.985515 9.458604 12.041059 10.671571 11.900764 2.824668 2.409332 4.066950 0.000000 5.779226 3.233996 3.365221 4.587927 5.977679 7.180047 5.970382 7.334021 2.610630 4.488944 2.293490 4.429765 5.790143 2.236513 2.214190 3.104620 1.100525 3.426310 2.586121 3.879599 3.857386 4.600539 3.439731 6.956262 7.963890 9.302443 7.834674 10.364502 9.074757 10.264949 2.433919 2.954423 4.128942 1.772157 0.000000 3.029577 3.496176 3.954089 2.126809 4.273245 4.143341 2.850075 7.717023 4.217724 4.583780 5.123516 5.801383 5.617849 2.888411 4.123736 2.157365 3.898888 1.107915 4.518223 4.298738 4.674889 5.259716 5.722533 6.774552 7.053421 8.449653 6.227842 9.056185 7.034755 8.429929 2.644747 5.177606 2.448927 4.876761 4.007563 0.000000 3.041098 2.967668 4.161367 2.134897 3.591380 4.521116 3.220727 6.380009 2.689562 3.165268 3.416915 4.191660 4.309919 2.740993 3.023717 2.211107 2.971274 1.108758 2.751393 2.973790 2.991889 3.675007 4.052626 5.573451 6.173621 7.591565 5.670462 8.430232 6.757780 8.068481 2.725544 4.113500 3.111085 4.065476 2.802621 1.782392 0.000000 6.755383 2.732286 0.992737 5.027922 7.517839 7.477978 7.179641 10.586359 4.586508 6.439067 5.858436 7.907114 8.616785 2.015407 3.154489 2.616563 2.719649 4.108629 5.557280 5.297503 6.575891 7.672324 7.098864 9.948411 10.689471 12.103648 10.194508 12.968258 11.213869 12.562795 2.867449 3.399794 2.587836 2.612960 3.742338 4.444810 4.548103 0.000000 3.906843 2.412581 5.446053 2.776916 3.614434 4.468877 5.236115 7.359881 2.172551 2.159082 4.585927 5.601310 5.196814 4.488511 2.754904 3.372934 4.147241 3.390268 3.291297 1.084200 3.255177 4.622676 5.518620 6.614354 7.340353 8.632079 7.073592 9.539100 8.163761 9.330742 5.248933 3.100461 3.909937 4.946912 4.527248 4.459340 3.500822 5.136485 0.000000 7.059532 6.530142 7.216591 6.769474 6.548688 8.711346 6.984031 4.714764 4.574171 5.154495 2.097526 2.087587 4.491889 5.987657 5.361211 6.486023 4.938161 5.997231 3.255041 5.487864 3.776890 3.320660 1.093425 4.986343 6.302222 7.297837 6.817895 8.568013 8.164147 8.953394 5.808500 5.885700 7.574175 5.382164 3.894028 6.489840 4.910338 7.634479 6.542970 0.000000 3.264694 6.122448 8.182980 4.249476 2.018952 4.540018 3.630005 3.235014 4.612115 2.760878 4.727236 3.281773 1.038216 6.753997 5.951709 5.994766 6.467131 4.711978 3.928879 4.027294 2.591292 2.059838 4.362721 2.124684 2.599304 3.917042 2.611479 4.884430 3.920907 4.886384 6.750684 6.735626 6.744023 7.493535 5.981533 5.203136 4.087013 8.419917 4.741647 5.306960 0.000000 2.514529 4.432542 6.996640 2.815452 1.267205 3.481882 3.729699 5.183021 3.298843 1.213468 4.579699 4.290424 2.915856 5.702474 4.530978 4.639493 5.452927 3.671396 3.332707 2.231343 2.236798 2.972060 4.857991 4.244343 4.766368 6.029296 4.517372 6.888987 5.621085 6.713985 6.024472 5.204383 5.283155 6.463762 5.327987 4.474405 3.393419 7.012861 2.662074 5.945194 2.211484 0.000000 2.306489 5.697670 7.390116 3.012884 3.531098 0.991082 2.999751 8.518168 6.354262 5.317305 7.922931 7.838830 6.315990 6.537131 6.732116 5.131480 7.310883 4.176353 6.823393 5.450474 6.184194 6.714276 8.324359 7.300256 6.978763 8.129920 5.849201 8.301175 6.093652 7.375198 6.653041 7.547379 4.906877 8.320871 7.535806 4.111501 4.864626 7.479774 5.112556 9.313338 5.367494 4.384355 0.000000 7.281101 10.440974 12.218414 8.571544 6.169663 8.290401 7.068148 2.555903 8.639262 6.924838 7.825713 5.437340 4.022216 10.755291 10.043580 10.240893 10.339241 8.891262 7.579108 8.245387 6.383233 5.145063 6.784171 2.658388 2.167438 1.095123 3.439823 2.187780 3.921812 3.447885 10.530288 10.760226 11.026413 11.268817 9.586841 9.153657 8.134780 12.578226 9.029732 7.204456 4.412274 6.503045 9.025666 0.000000 3.274833 7.179396 8.731883 4.746237 2.920137 4.460811 2.728393 4.036945 6.137159 4.586286 6.079659 4.508178 2.637226 7.344425 7.233674 6.611942 7.444452 5.101322 5.480494 5.650629 4.386554 3.692947 5.591987 2.827261 2.203669 3.462022 1.096294 3.929898 2.162406 3.433103 7.064612 8.178585 7.194127 8.515414 6.931030 5.133182 4.636404 9.140334 6.236260 6.367537 2.173656 3.813340 5.015863 4.357509 0.000000 8.040930 11.938177 13.645452 9.623249 7.200983 8.723465 7.619372 4.947383 10.451632 8.595203 9.891960 7.578580 5.850731 12.215158 11.783649 11.558540 12.063730 10.085454 9.529812 9.903485 8.275575 7.142937 8.927698 4.668644 3.444931 2.173360 3.929652 1.095332 3.444000 2.182103 11.907010 12.590420 12.186240 13.067530 11.381108 10.150027 9.508750 14.046944 10.542504 9.387954 5.895346 7.888547 9.307054 2.524873 5.025147 0.000000 4.705617 9.186856 10.604092 6.426218 4.694082 5.209821 3.922429 5.815250 8.459539 6.813556 8.532772 6.898536 4.960669 9.317811 9.463143 8.478786 9.658368 6.945964 7.919610 7.836795 6.811795 6.136700 8.014504 4.730416 3.440316 3.921824 2.169785 3.445860 1.094862 2.182287 8.955246 10.429491 8.841655 10.743134 9.214183 6.724440 6.727178 11.040937 8.240915 8.717761 4.435917 5.837091 5.499708 5.016476 2.473210 4.352034 0.000000 7.007958 11.403884 12.946058 8.739866 6.613999 7.428195 6.377646 6.173477 10.371818 8.544526 10.175730 8.148523 6.196553 11.603021 11.534509 10.814391 11.772150 9.283348 9.662107 9.729673 8.439541 7.520275 9.420424 5.424833 3.927050 3.438480 3.442376 2.181934 2.179155 1.095839 11.237942 12.444090 11.252962 12.838337 11.220716 9.143717 8.935417 13.378069 10.207260 10.006423 5.899087 7.617067 7.802430 4.356374 4.332260 2.513602 2.514854 0.000000 0.2555483 0.0973174 0.0791190 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= 325 325 325 325 325 MxSgAt= 48 MxSgA2= 48. 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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= 24310 NPrTT= 124934 LenC2= 19905 LenP2D= 60369. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 344 RedAO= T EigKep= 9.95D-04 NBF= 344 NBsUse= 344 1.00D-06 EigRej= -1.00D+00 NBFU= 344 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= 322 323 323 323 323 MxSgAt= 48 MxSgA2= 48. 1 Closed 1 0 1 -1797.56370799135 -1796.89275643472 0.670951556633 -1797.56600171653 -0.673245281815 -1795.48113842893 2.084863287600 -1798.10626113916 -2.625122710224 -1798.16406674482 -0.057805605667 -1798.25337781939 -0.089311074566 -1798.25687209165 -0.003494272264 -1798.25817727485 -0.001305183202 -1798.25832224742 -0.000144972569 -1798.25833319874 -0.000010951316 -1798.25842731911 -0.000094120366 -1798.25843309740 -0.000005778293 -1798.25842910682 0.000003990583 -1798.25843490130 -0.000005794483 -1798.25843507300 -0.000000171699 -1798.25843507833 -0.000000005337 -1798.25843507877 -0.000000000438 -1798.25843507879 -0.000000000016 -1798.25843507879 -0.000000000005 -1798.25843508 20 1.792147465821e+03 -1.046927689280e+04 3.753118266936e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 377782 IEndB= 377782 NGot= 939524096 MDV= 939281635 LenX= 939281635 LenY= 939162858 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. -3.43241002e-01 -7.39290672e-02 -1.97188283e+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 15 8 8 8 8 8 8 8 7 7 7 7 7 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 0.034711265 -0.068597572 -0.015609457 -0.011727919 0.005924076 -0.021411134 -0.028802697 -0.015950193 0.006284894 -0.015780955 -0.009262659 0.011222482 0.041861079 -0.006293502 0.007755245 0.003354227 -0.004658164 -0.042075144 -0.050417216 0.129130721 0.018321827 0.033635070 -0.062328163 0.029929952 0.013096083 0.008859833 0.001569536 0.008402615 0.007550200 0.002135159 -0.011354392 0.000624528 -0.004975823 0.000437883 -0.003641124 0.001312766 -0.004129649 -0.000135598 0.000331611 0.002770370 0.006934793 0.005910637 0.008567226 0.001171430 -0.015685870 0.001411531 0.000953270 0.011884908 0.015381782 -0.017572392 0.008789684 -0.012906048 -0.018533610 0.018106746 0.015055768 -0.000086420 0.003578194 -0.008420019 -0.022441397 -0.002275589 -0.009227021 -0.005816538 -0.000804961 -0.005875005 -0.000645656 -0.000324082 0.006906975 0.004537610 0.001154223 -0.038898460 0.056932840 -0.031678339 -0.002818347 -0.008903613 0.000525929 0.005462548 -0.006044388 -0.003945516 -0.007935308 0.001513215 0.003636372 0.008152730 -0.000655996 -0.006951560 -0.002277294 0.009362104 0.005592505 0.005702218 0.010312274 -0.000923765 0.003393574 0.003921315 -0.007623648 0.003631768 -0.001780508 0.008874525 0.005051849 -0.003330044 0.011888972 -0.002879423 0.004685140 -0.000610803 -0.000586827 0.006036858 -0.006222984 0.002557520 -0.005246045 -0.004965838 -0.004144756 0.001040536 0.000475730 -0.000740406 0.000520023 -0.006993552 0.003277730 -0.000768850 0.005056399 -0.002300037 0.006449258 -0.003446830 0.002832464 -0.005173433 0.003217203 -0.005156071 -0.001191700 0.007860834 -0.000731160 -0.000845688 0.000297178 0.000322314 -0.002718114 -0.000838517 -0.002918454 -0.000365624 0.002382109 0.002939839 0.000249184 -0.002539222 -0.000799352 0.003152177 0.002167042 0.001910385 0.003125607 -0.000360029 0.129130721 0.018332271 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1798.31931935807 -1798.31932784150 -0.000008483421 -1798.31932705318 0.000000788315 -1798.31932808763 -0.000001034454 -1798.31932809495 -0.000000007316 -1798.31932810570 -0.000000010752 -1798.31932810676 -0.000000001061 -1798.31932810671 0.000000000050 -1798.31932810684 -0.000000000126 -1798.31932811 9 1.790730057905e+03 -1.075055002307e+04 3.894643836691e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 377782 IEndB= 377782 NGot= 939524096 MDV= 939281635 LenX= 939281635 LenY= 939162858 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 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V V V V V V -76.521726 -18.821432 -18.802789 -18.798942 -18.789031 -18.768531 -18.752953 -18.750689 -14.115769 -14.078169 -14.054876 -14.041114 -14.028764 -10.046567 -10.029517 -10.028990 -10.023819 -10.019928 -9.995061 -9.994327 -9.993878 -9.990264 -9.985967 -9.941380 -9.925090 -9.916080 -9.914328 -9.912930 -9.912599 -9.911253 -6.489950 -4.706399 -4.706307 -4.705760 -1.023796 -0.995383 -0.983333 -0.968125 -0.957503 -0.940200 -0.937964 -0.913200 -0.895923 -0.877144 -0.869120 -0.833434 -0.784317 -0.755096 -0.749353 -0.738910 -0.700257 -0.681398 -0.670631 -0.654712 -0.636111 -0.616030 -0.602588 -0.582410 -0.578157 -0.562292 -0.553841 -0.547887 -0.538225 -0.521633 -0.514648 -0.502335 -0.498469 -0.487975 -0.481760 -0.474624 -0.465485 -0.457731 -0.449150 -0.445104 -0.433806 -0.432114 -0.422853 -0.417226 -0.412003 -0.404307 -0.402815 -0.395803 -0.388415 -0.382116 -0.378694 -0.368724 -0.365265 -0.364732 -0.361218 -0.346320 -0.343587 -0.330567 -0.325218 -0.323325 -0.317939 -0.308541 -0.306151 -0.301689 -0.295576 -0.287735 -0.283787 -0.277191 -0.275255 -0.273668 -0.257997 -0.250532 -0.245613 -0.242928 -0.241776 -0.234785 -0.233598 -0.229862 -0.211679 -0.117572 -0.088612 -0.077712 -0.063024 -0.061241 -0.043028 -0.002128 0.000625 0.011484 0.020402 0.023881 0.038424 0.043318 0.050979 0.055192 0.063785 0.066721 0.072414 0.080012 0.081989 0.093662 0.098699 0.100671 0.102645 0.104107 0.112547 0.114175 0.122427 0.131410 0.135447 0.137574 0.147532 0.151419 0.157091 0.161865 0.164920 0.169311 0.173377 0.178085 0.185588 0.191967 0.197355 0.201234 0.203909 0.209102 0.211172 0.214523 0.217777 0.223093 0.234371 0.238675 0.241908 0.249461 0.256413 0.262031 0.267108 0.272620 0.274521 0.282535 0.286453 0.288786 0.293405 0.301816 0.308099 0.311876 0.318431 0.325294 0.329544 0.334133 0.340569 0.344382 0.349515 0.352534 0.355247 0.358237 0.365707 0.367494 0.373180 0.373878 0.379006 0.383560 0.384446 0.391621 0.397934 0.400732 0.404476 0.412325 0.413527 0.425904 0.428698 0.431335 0.433503 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N N N N 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 1.366623 -0.248946 -0.420566 -0.533755 -0.755293 -0.646470 -0.635398 -0.189931 -0.199628 -0.323234 -0.039807 0.022186 -0.464151 -0.122475 -0.075095 -0.125658 -0.546525 -0.301716 0.131971 -0.075003 0.037301 0.210918 -0.370030 0.149958 0.263895 -0.339123 -0.350236 -0.229459 -0.243302 -0.225753 0.259548 0.280775 0.286840 0.272086 0.306501 0.261220 0.219357 0.348313 0.333430 0.260227 0.396838 0.418912 0.388101 0.269446 0.269186 0.232439 0.242946 0.232537 0.00000 -2.26252236e+00 -4.18142758e-01 -5.20159350e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -5.7508 -1.0628 -1.3221 5.9957 -173.7778 -173.9938 -187.9326 18.7095 7.0453 10.0314 4.7903 4.5743 -9.3646 18.7095 7.0453 10.0314 46.7670 -9.7240 -42.5915 -6.8505 71.4661 -55.8265 14.8827 -48.5458 18.8114 -16.5649 -10461.5761 -5009.0192 -1204.1999 -1018.0014 95.7352 -1480.0290 -35.9934 -230.1562 -189.1843 -2346.2819 -2226.7046 -1166.2062 198.7149 64.2408 -551.5381 0 -1798.3193281 5.076E-9 2.722E-5 3.5614522,3.400871,-6.9623232,13.9100424,5.2380235,7.4580974 C01 [X(C17H18N5O7P1)] -2.2625224 -0.4181428 -0.5201594 @ 0.000009990 0.000077758 0.000004482 -0.000012273 0.000068640 0.000050462 0.000001577 -0.000034129 0.000000770 0.000002253 -0.000059139 0.000074965 -0.000020129 -0.000003187 -0.000024045 0.000030051 0.000013315 0.000026708 -0.000016504 0.000013244 -0.000018414 0.000033201 -0.000057244 0.000009038 -0.000042947 0.000003464 0.000025359 0.000012974 0.000085886 -0.000027720 -0.000009937 -0.000010655 0.000026974 0.000004031 0.000012984 0.000026116 -0.000012847 -0.000032719 0.000016099 -0.000026068 0.000037924 0.000015316 0.000071702 -0.000083593 0.000013332 -0.000020191 -0.000028150 -0.000089018 0.000037541 -0.000023272 -0.000035959 -0.000008789 -0.000004060 -0.000050287 0.000013524 0.000006039 -0.000009023 0.000009848 -0.000014101 0.000037402 0.000003881 0.000019777 -0.000021331 -0.000012057 0.000006187 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417.1849609999997 AuxInfo=1/0/N:30,28,29,26,27,17,18,23,20,25,14,16,15,21,22,19,24,12,11,13,9,10,3,8,6,7,4,2,5,1,42/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,8.3,9.3,10.3,14.3,15.3,16.3,17.3,18.2,19.2,24.1,26.1,30.4,31.2/rA:48P4OOOOOO1O1NNN2N2NCCCCCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH2HHHHHH/rB:;;s1;s1;s1;s1;;;;;;;s3;s2s9;s2s14;s14s15;s4s16;s9s11;s9s10;s10s19;s12s13s21;s11s12;s8s13;s24;s25;s25;s26;s27;s28s29;s14;s15;s16;s17;s17;s18;s18;s3;s20;s23;s13;s5s10;s6;s26;s27;s28;s29;s30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2032 CBGUSER 000191503 EM64L-G09RevD.01 20-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 138 C1[X(C17H18N5O7P)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 417.1849609999997 0 1 AuxInfo=1/0/N:30,28,29,26,27,17,18,23,20,25,14,16,15,21,22,19,24,12,11,13,9,10,3,8,6,7,4,2,5,1,42/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,8.3,9.3,10.3,14.3,15.3,16.3,17.3,18.2,19.2,24.1,26.1,30.4,31.2/rA:48P4OOOOOO1O1NNN2N2NCCCCCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH2HHHHHH/rB:;;s1;s1;s1;s1;;;;;;;s3;s2s9;s2s14;s14s15;s4s16;s9s11;s9s10;s10s19;s12s13s21;s11s12;s8s13;s24;s25;s25;s26;s27;s28s29;s14;s15;s16;s17;s17;s18;s18;s3;s20;s23;s13;s5s10;s6;s26;s27;s28;s29;s30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-28560.inp" -scrdir="/scratch/" chk=000191503-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 000191503 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 31 16 16 16 16 16 16 16 14 14 14 14 14 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 30.9737634 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 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 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 0 0 0 0 0 0 0 2 2 2 2 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000316 0.000076 0.090845 0.024893 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.851108e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 3266.8567406040 344 804 344 113 113 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 48 48 48 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 417.1849609999997 AuxInfo=1/0/N:30,28,29,26,27,17,18,23,20,25,14,16,15,21,22,19,24,12,11,13,9,10,3,8,6,7,4,2,5,1,42/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,8.3,9.3,10.3,14.3,15.3,16.3,17.3,18.2,19.2,24.1,26.1,30.4,31.2/rA:48P4OOOOOO1O1NNN2N2NCCCCCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH2HHHHHH/rB:;;s1;s1;s1;s1;;;;;;;s3;s2s9;s2s14;s14s15;s4s16;s9s11;s9s10;s10s19;s12s13s21;s11s12;s8s13;s24;s25;s25;s26;s27;s28s29;s14;s15;s16;s17;s17;s18;s18;s3;s20;s23;s13;s5s10;s6;s26;s27;s28;s29;s30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.676031 0.000000 6.555947 3.065776 0.000000 1.789904 2.947079 4.933129 0.000000 1.651998 5.094075 7.402992 2.750113 0.000000 1.718278 5.411043 7.420981 2.666602 2.629918 0.000000 1.594403 5.537962 6.767059 2.802831 2.788156 2.825216 0.000000 6.392966 8.562966 10.241754 7.239126 5.251505 7.735268 6.317914 0.000000 4.588911 2.380077 4.663363 3.457569 4.298297 5.755786 5.422944 6.539173 0.000000 3.395558 3.866608 6.465607 3.131592 2.420647 4.483826 4.481576 5.206254 2.259554 0.000000 5.791830 4.494516 5.596759 5.125467 5.381310 7.325985 6.063437 5.399490 2.512751 3.606848 0.000000 5.533055 6.198050 7.546989 5.653139 4.767934 7.141925 5.550652 2.990453 4.120991 3.757814 2.461251 0.000000 4.125084 6.437055 8.335366 4.907435 2.986353 5.516914 4.308989 2.356901 4.652835 3.085637 4.239694 2.411884 0.000000 5.368364 2.366321 1.464779 3.841549 6.107886 6.442962 5.566135 8.785576 3.488344 5.173106 4.337841 6.136968 6.879263 0.000000 5.290299 1.465331 3.358570 3.774285 5.391621 6.316292 6.037760 7.929748 1.514167 3.643141 3.297596 5.324830 6.034653 2.470666 0.000000 4.148234 1.505062 2.491601 2.460674 4.972414 5.022475 4.640686 8.474369 3.106339 4.314157 4.665240 6.135191 6.332977 1.551578 2.387994 0.000000 5.804111 2.410900 2.516329 4.354493 6.130750 7.015908 6.164497 8.152735 2.564741 4.635848 3.157461 5.325206 6.421869 1.565035 1.551924 2.456194 0.000000 2.805600 2.584572 3.796242 1.473691 3.739783 3.987668 3.137556 7.301864 3.165638 3.622513 4.400343 5.264211 5.118304 2.569841 3.170030 1.543958 3.251604 0.000000 4.745803 3.641856 5.427625 4.047326 4.248344 6.169803 5.301228 5.327638 1.419692 2.298954 1.358834 2.730891 3.691316 4.103291 2.664075 3.976972 3.094032 3.621189 0.000000 3.813557 2.659811 5.458213 2.873369 3.323681 4.747703 4.965481 6.420238 1.383916 1.346738 3.584656 4.532432 4.328183 4.308847 2.501280 3.429080 3.744552 3.210066 2.253473 0.000000 4.006061 4.331397 6.446268 3.815504 3.133181 5.412100 4.655537 4.321277 2.262365 1.405544 2.464175 2.389884 2.438636 5.057132 3.715957 4.580350 4.324504 3.819625 1.420243 2.208315 0.000000 4.430107 5.610120 7.406337 4.695378 3.470558 5.946815 4.702742 2.971762 3.595699 2.594629 2.874441 1.370389 1.385802 5.963398 4.969434 5.619684 5.292126 4.626322 2.437488 3.609223 1.427101 0.000000 6.066404 5.696872 6.741325 5.785384 5.501561 7.688605 6.128583 4.301094 3.648205 4.065166 1.374216 1.363342 3.631066 5.422835 4.609662 5.704562 4.409692 5.137702 2.264207 4.451459 2.686081 2.352862 0.000000 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8.616785 2.015407 3.154489 2.616563 2.719649 4.108630 5.557280 5.297503 6.575891 7.672324 7.098864 9.948411 10.689471 12.103648 10.194508 12.968258 11.213869 12.562796 2.867449 3.399793 2.587837 2.612960 3.742339 4.444811 4.548103 0.000000 3.906843 2.412581 5.446052 2.776916 3.614434 4.468877 5.236115 7.359881 2.172551 2.159082 4.585927 5.601310 5.196814 4.488511 2.754904 3.372934 4.147241 3.390269 3.291296 1.084200 3.255178 4.622676 5.518620 6.614354 7.340352 8.632080 7.073592 9.539100 8.163761 9.330742 5.248933 3.100461 3.909937 4.946911 4.527248 4.459340 3.500822 5.136485 0.000000 7.059532 6.530142 7.216591 6.769473 6.548688 8.711346 6.984031 4.714764 4.574170 5.154495 2.097526 2.087587 4.491889 5.987657 5.361211 6.486023 4.938160 5.997231 3.255041 5.487863 3.776890 3.320660 1.093424 4.986343 6.302222 7.297837 6.817896 8.568013 8.164147 8.953394 5.808500 5.885700 7.574174 5.382163 3.894028 6.489840 4.910337 7.634479 6.542970 0.000000 3.264694 6.122449 8.182980 4.249476 2.018952 4.540018 3.630004 3.235014 4.612116 2.760878 4.727237 3.281774 1.038216 6.753997 5.951709 5.994767 6.467131 4.711978 3.928879 4.027294 2.591293 2.059839 4.362722 2.124684 2.599304 3.917042 2.611479 4.884429 3.920906 4.886384 6.750685 6.735627 6.744023 7.493535 5.981534 5.203136 4.087013 8.419918 4.741648 5.306961 0.000000 2.514529 4.432542 6.996640 2.815452 1.267205 3.481882 3.729698 5.183021 3.298844 1.213468 4.579699 4.290424 2.915856 5.702474 4.530979 4.639493 5.452927 3.671396 3.332707 2.231343 2.236798 2.972061 4.857991 4.244343 4.766367 6.029297 4.517372 6.888987 5.621084 6.713985 6.024472 5.204384 5.283155 6.463762 5.327987 4.474405 3.393419 7.012861 2.662074 5.945194 2.211484 0.000000 2.306489 5.697670 7.390116 3.012884 3.531098 0.991082 2.999751 8.518168 6.354262 5.317305 7.922931 7.838831 6.315990 6.537131 6.732116 5.131480 7.310883 4.176353 6.823392 5.450474 6.184194 6.714276 8.324359 7.300255 6.978763 8.129921 5.849201 8.301176 6.093652 7.375198 6.653041 7.547378 4.906877 8.320870 7.535806 4.111501 4.864626 7.479774 5.112556 9.313338 5.367494 4.384354 0.000000 7.281102 10.440975 12.218414 8.571544 6.169663 8.290402 7.068148 2.555903 8.639263 6.924838 7.825713 5.437341 4.022216 10.755291 10.043580 10.240894 10.339241 8.891263 7.579109 8.245387 6.383233 5.145063 6.784172 2.658389 2.167439 1.095123 3.439823 2.187780 3.921812 3.447885 10.530288 10.760226 11.026413 11.268817 9.586841 9.153657 8.134779 12.578227 9.029732 7.204456 4.412274 6.503045 9.025667 0.000000 3.274833 7.179396 8.731882 4.746237 2.920136 4.460811 2.728393 4.036945 6.137159 4.586286 6.079659 4.508179 2.637226 7.344425 7.233674 6.611942 7.444452 5.101321 5.480494 5.650628 4.386554 3.692947 5.591987 2.827261 2.203669 3.462023 1.096294 3.929898 2.162406 3.433103 7.064612 8.178584 7.194126 8.515414 6.931029 5.133181 4.636404 9.140334 6.236259 6.367537 2.173655 3.813339 5.015863 4.357510 0.000000 8.040930 11.938177 13.645451 9.623249 7.200983 8.723465 7.619371 4.947384 10.451631 8.595203 9.891960 7.578581 5.850731 12.215158 11.783649 11.558541 12.063729 10.085453 9.529811 9.903485 8.275574 7.142937 8.927698 4.668644 3.444931 2.173360 3.929652 1.095331 3.443999 2.182102 11.907010 12.590421 12.186240 13.067530 11.381108 10.150027 9.508750 14.046944 10.542504 9.387954 5.895346 7.888546 9.307053 2.524873 5.025147 0.000000 4.705617 9.186856 10.604092 6.426218 4.694082 5.209821 3.922428 5.815250 8.459539 6.813556 8.532772 6.898536 4.960670 9.317810 9.463144 8.478787 9.658367 6.945964 7.919610 7.836795 6.811795 6.136700 8.014505 4.730416 3.440317 3.921825 2.169785 3.445861 1.094862 2.182288 8.955246 10.429491 8.841654 10.743134 9.214183 6.724440 6.727177 11.040937 8.240915 8.717761 4.435917 5.837090 5.499708 5.016476 2.473210 4.352034 0.000000 7.007958 11.403884 12.946058 8.739866 6.614000 7.428195 6.377646 6.173477 10.371818 8.544527 10.175730 8.148523 6.196553 11.603021 11.534509 10.814392 11.772150 9.283347 9.662107 9.729674 8.439541 7.520275 9.420424 5.424833 3.927051 3.438480 3.442376 2.181934 2.179155 1.095840 11.237942 12.444090 11.252962 12.838337 11.220716 9.143716 8.935417 13.378069 10.207260 10.006424 5.899087 7.617067 7.802430 4.356374 4.332260 2.513601 2.514854 0.000000 C17H18N5O7P 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 0 417.1849609999997 AuxInfo=1/0/N:30,28,29,26,27,17,18,23,20,25,14,16,15,21,22,19,24,12,11,13,9,10,3,8,6,7,4,2,5,1,42/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,8.3,9.3,10.3,14.3,15.3,16.3,17.3,18.2,19.2,24.1,26.1,30.4,31.2/rA:48P4OOOOOO1O1NNN2N2NCCCCCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH2HHHHHH/rB:;;s1;s1;s1;s1;;;;;;;s3;s2s9;s2s14;s14s15;s4s16;s9s11;s9s10;s10s19;s12s13s21;s11s12;s8s13;s24;s25;s25;s26;s27;s28s29;s14;s15;s16;s17;s17;s18;s18;s3;s20;s23;s13;s5s10;s6;s26;s27;s28;s29;s30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2555483 0.0973174 0.0791190 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= 24310 NPrTT= 124934 LenC2= 19905 LenP2D= 60369. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 344 RedAO= T EigKep= 9.95D-04 NBF= 344 NBsUse= 344 1.00D-06 EigRej= -1.00D+00 NBFU= 344 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= 322 323 323 323 323 MxSgAt= 48 MxSgA2= 48. 1 Closed 1 0 1 -1797.61300640730 -1796.67557096075 0.937435446544 -1797.52074106282 -0.845170102069 -1798.18573249518 -0.664991432353 -1798.26575950738 -0.080027012206 -1798.31077107428 -0.045011566900 -1798.31684944242 -0.006078368142 -1798.31897244336 -0.002123000937 -1798.31918874482 -0.000216301457 -1798.31922310179 -0.000034356976 -1798.31922844871 -0.000005346911 -1798.31932104267 -0.000092593968 -1798.31932658226 -0.000005539588 -1798.31932039386 0.000006188400 -1798.31932955090 -0.000009157042 -1798.31932978739 -0.000000236489 -1798.31932979232 -0.000000004928 -1798.31932979294 -0.000000000620 -1798.31932979304 -0.000000000097 -1798.31932979309 -0.000000000055 -1798.31932979 20 1.790730068195e+03 -1.075054983395e+04 3.894643695353e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 378346 IEndB= 378346 NGot= 939524096 MDV= 939281071 LenX= 939281071 LenY= 939162294 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= 48. Will process 49 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111111111111 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= 939523268 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= 700000000 NMat= 147 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= 147 NMatS0= 147 NMatT0= 0 NMatD0= 147 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 147 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 144 vectors produced by pass 0 Test12= 2.61D-14 1.00D-09 XBig12= 7.84D+02 1.67D+01. AX will form 144 AO Fock derivatives at one time. 144 vectors produced by pass 1 Test12= 2.61D-14 1.00D-09 XBig12= 3.17D+02 2.22D+00. 144 vectors produced by pass 2 Test12= 2.61D-14 1.00D-09 XBig12= 8.74D-01 7.57D-02. 144 vectors produced by pass 3 Test12= 2.61D-14 1.00D-09 XBig12= 6.46D-04 1.66D-03. 127 vectors produced by pass 4 Test12= 2.61D-14 1.00D-09 XBig12= 1.61D-07 2.60D-05. 23 vectors produced by pass 5 Test12= 2.61D-14 1.00D-09 XBig12= 2.13D-11 5.00D-07. 3 vectors produced by pass 6 Test12= 2.61D-14 1.00D-09 XBig12= 5.59D-15 1.19D-08. InvSVY: IOpt=1 It= 1 EMax= 5.33D-14 Solved reduced A of dimension 729 with 147 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 271.97 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 377.001 -19.584 268.162 7.540 3.811 170.755 659.433 -20.470 531.374 25.653 28.214 356.590 (Enter /mnt/data/applications/G09/g09/l716.exe) PT11009.400S 2017-10-20T12:39:18.000+02:00 -76.52174 -18.82142 -18.80280 -18.79895 -18.78903 -18.76855 -18.75295 -18.75069 -14.11576 -14.07818 -14.05487 -14.04111 -14.02875 -10.04657 -10.02951 -10.02899 -10.02381 -10.01993 -9.99506 -9.99431 -9.99388 -9.99027 -9.98596 -9.94138 -9.92509 -9.91608 -9.91432 -9.91293 -9.91260 -9.91125 -6.48996 -4.70641 -4.70632 -4.70577 -1.02379 -0.99538 -0.98334 -0.96812 -0.95750 -0.94020 -0.93796 -0.91321 -0.89592 -0.87715 -0.86912 -0.83343 -0.78431 -0.75510 -0.74936 -0.73891 -0.70025 -0.68140 -0.67063 -0.65471 -0.63611 -0.61603 -0.60259 -0.58241 -0.57816 -0.56229 -0.55384 -0.54789 -0.53822 -0.52163 -0.51465 -0.50234 -0.49847 -0.48797 -0.48176 -0.47462 -0.46548 -0.45773 -0.44915 -0.44510 -0.43380 -0.43211 -0.42286 -0.41722 -0.41200 -0.40431 -0.40281 -0.39580 -0.38841 -0.38212 -0.37869 -0.36872 -0.36526 -0.36473 -0.36122 -0.34632 -0.34359 -0.33057 -0.32522 -0.32333 -0.31794 -0.30854 -0.30615 -0.30169 -0.29558 -0.28774 -0.28379 -0.27720 -0.27525 -0.27367 -0.25800 -0.25053 -0.24562 -0.24293 -0.24177 -0.23478 -0.23359 -0.22986 -0.21168 -0.11757 -0.08861 -0.07771 -0.06302 -0.06125 -0.04303 -0.00213 0.00063 0.01145 0.02040 0.02387 0.03841 0.04331 0.05097 0.05519 0.06378 0.06672 0.07241 0.08000 0.08197 0.09366 0.09871 0.10067 0.10264 0.10411 0.11256 0.11417 0.12243 0.13142 0.13544 0.13757 0.14754 0.15143 0.15709 0.16186 0.16491 0.16933 0.17337 0.17812 0.18560 0.19197 0.19736 0.20124 0.20391 0.20909 0.21118 0.21455 0.21780 0.22311 0.23437 0.23869 0.24189 0.24947 0.25639 0.26198 0.26710 0.27259 0.27456 0.28252 0.28645 0.28882 0.29339 0.30181 0.30809 0.31187 0.31843 0.32532 0.32958 0.33417 0.34060 0.34439 0.34951 0.35251 0.35526 0.35820 0.36569 0.36749 0.37317 0.37387 0.37901 0.38357 0.38442 0.39162 0.39793 0.40073 0.40446 0.41230 0.41353 0.42590 0.42872 0.43134 0.43353 0.43803 0.44737 0.45221 0.46106 0.47050 0.47760 0.48377 0.49516 0.50158 0.50183 0.51238 0.51629 0.53001 0.53555 0.54182 0.56109 0.57173 0.58015 0.58295 0.60026 0.60900 0.61035 0.61710 0.62463 0.62986 0.63867 0.63920 0.64548 0.66242 0.67265 0.68006 0.69262 0.69685 0.70591 0.72277 0.73160 0.73274 0.74350 0.75653 0.76458 0.77171 0.77606 0.78396 0.79260 0.80402 0.81372 0.81703 0.83014 0.83651 0.84632 0.85845 0.86815 0.88271 0.89006 0.89556 0.90365 0.91790 0.92900 0.94014 0.94273 0.95061 0.95625 0.96928 0.97788 0.98268 0.98996 0.99675 1.00153 1.02125 1.03430 1.04167 1.05270 1.06983 1.08573 1.10417 1.10987 1.11737 1.12964 1.13902 1.15037 1.15507 1.16817 1.18035 1.19020 1.19752 1.23008 1.23986 1.25914 1.28882 1.30889 1.32533 1.35764 1.42029 1.43801 1.45164 1.46740 1.49614 1.50867 1.52673 1.55310 1.60307 1.64283 1.69339 1.76410 1.77544 4.64727 4.65903 4.68507 6.15367 22.28264 22.34087 22.38447 22.43373 22.46221 22.48665 22.49095 22.53350 22.55068 22.55337 22.58293 22.59708 22.62960 22.65240 22.67595 22.68309 22.77351 31.44109 31.46637 31.48728 31.51950 31.53876 41.40377 41.44118 41.47441 41.48119 41.51549 41.54648 41.55676 166.48892 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 P O O O O O O O N N N N N 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 1.366322 -0.248919 -0.420557 -0.533731 -0.755149 -0.646470 -0.635314 -0.189891 -0.199467 -0.323203 -0.039939 0.021879 -0.464126 -0.122457 -0.075277 -0.125682 -0.546544 -0.301538 0.132000 -0.075086 0.037017 0.211234 -0.369808 0.149843 0.263946 -0.339114 -0.350226 -0.229486 -0.243384 -0.225738 0.259552 0.280812 0.286816 0.272111 0.306507 0.261199 0.219329 0.348302 0.333468 0.260265 0.396859 0.418954 0.388107 0.269472 0.269160 0.232461 0.242975 0.232512 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 24 25 26 27 28 29 30 P O O O O O O O N N N N N C C C C C C C C C C C C C C C C C 1.366322 -0.248919 -0.072254 -0.533731 -0.755149 -0.258363 -0.635314 -0.189891 -0.199467 0.095751 -0.039939 0.021879 -0.067267 0.137095 0.205535 0.161134 0.032074 0.178990 0.132000 0.258381 0.037017 0.211234 -0.109544 0.149843 0.263946 -0.069641 -0.081066 0.002975 -0.000408 0.006775 0.00000 2.26353198e+00 5.14927211e-01 4.19852341e-01 3.77001476e+02 -1.95844447e+01 2.68161922e+02 7.53981733e+00 3.81141555e+00 1.70755066e+02 -9.0582 -5.4301 -0.0004 0.0011 0.0013 2.9938 16.2511 24.0538 36.7807 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 16.1270 24.0119 36.7344 45.8024 51.6102 67.2325 78.6231 82.4228 101.9051 118.8816 134.4640 142.0467 157.8218 162.6331 172.1296 175.1437 202.7701 209.6164 229.0566 245.1976 274.6334 286.3454 287.4634 305.3234 329.2616 338.9390 346.0763 368.3510 372.9068 390.2121 403.0224 404.9661 409.3926 453.7247 475.5672 477.0565 520.4736 526.9897 550.4363 576.0012 583.2065 608.9835 612.2612 647.8878 652.1677 662.0065 686.5478 690.8023 708.2259 711.7576 732.0223 741.1024 749.0335 752.0023 769.8387 785.7801 789.8829 828.3520 830.6983 841.5821 846.7393 862.8394 867.8446 889.5907 901.1351 932.9572 935.9793 952.0613 957.7573 983.8534 988.4602 994.6990 999.6990 1009.2286 1012.2899 1014.8455 1031.3318 1033.9180 1051.3191 1062.9918 1085.4911 1091.9577 1110.3619 1115.5601 1140.7433 1174.3633 1178.6720 1194.1220 1195.9078 1197.2507 1219.5843 1228.7447 1240.3701 1251.0497 1276.0446 1284.6392 1290.4432 1303.6700 1309.7384 1320.6637 1325.6726 1342.3584 1348.7354 1371.7327 1377.0716 1383.8731 1387.0682 1419.4022 1435.2678 1473.2531 1477.5743 1479.3591 1484.1240 1499.3962 1525.9337 1553.1172 1574.1506 1582.9733 1595.7964 1609.7394 1644.0200 2972.2934 3028.3009 3045.5791 3086.7290 3091.7821 3098.7879 3110.7718 3129.5260 3134.6001 3147.0699 3160.1320 3170.5537 3177.2037 3278.5269 3285.9585 3538.1464 3593.0457 7.1992 7.9237 7.2798 5.1733 4.5276 7.2478 5.8919 6.9333 8.3409 6.2159 6.1555 4.9216 6.4905 5.5967 2.5738 5.7769 5.9623 5.8840 5.7941 4.2521 3.7548 3.8393 3.2275 5.9734 6.0105 6.6990 7.3738 3.7480 4.6152 1.5599 3.8127 3.4586 5.1705 3.3304 5.2552 4.1433 3.6517 5.5455 4.5158 5.1300 6.2934 5.2266 6.4269 4.8693 8.6682 5.6268 4.9093 3.8671 2.0648 5.6567 4.1405 3.6099 5.1577 4.7449 3.4068 6.8190 2.2068 1.8375 3.1413 2.3587 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