Gaussian 09 GINC-KIMIK2076 CBGUSER 000180073 EM64L-G09RevD.01 6-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 388.2005999999997 0 1 AuxInfo=1/0/N:24,20,29,27,28,25,26,17,22,15,13,12,14,16,21,23,19,18,10,11,5,3,2,4,7,8,9,6,1/E:(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,9.3,15.3,16.3,17.3,25.1,27.1,28.1/rA:53OOOOOO1O1OO1NNCCCCCCCC3CC3C3C3CC3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;;s2;s3s12;s4s12;s1s13;s1s10s14;s5s15;;s6s10s11;s18;s7s11s18;s18;s8s9s18;s20;s22;s22;s25;s26;s27s28;s12;s13;s14;s15;s16;s17;s17;s10;s2;s3;s4;s20;s20;s11;s5;s24;s24;s24;s25;s26;s27;s28;s29;s8;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-30624.inp" -scrdir="/scratch/" chk=000180073.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000180073 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 16 16 16 16 16 16 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 1 1 2 2 3 3 4 4 5 5 6 7 8 8 9 10 10 10 11 11 11 12 12 12 13 13 14 14 15 15 16 17 17 18 18 18 18 20 20 20 22 22 24 24 24 25 25 26 26 27 27 28 28 29 15 16 12 38 13 39 14 40 17 44 19 21 23 53 23 16 19 37 19 21 43 13 14 30 15 31 16 32 17 33 34 35 36 20 21 22 23 24 41 42 25 26 45 46 47 27 48 28 49 29 50 29 51 52 1.4461 1.456 1.4146 0.9829 1.4186 0.9822 1.4127 0.984 1.4272 0.9833 1.2095 1.2017 1.3718 0.9997 1.2066 1.4579 1.4163 1.0157 1.4374 1.4282 1.0258 1.5505 1.553 1.1169 1.5503 1.1158 1.5599 1.1157 1.5358 1.1122 1.1196 1.1051 1.1114 1.5498 1.5548 1.5234 1.5361 1.5238 1.1087 1.1126 1.4078 1.4 1.0999 1.0985 1.0967 1.3944 1.0959 1.3999 1.0897 1.3999 1.0904 1.3963 1.0899 1.0894 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 15 12 13 14 17 23 16 16 19 19 19 21 2 2 2 13 13 14 3 3 3 12 12 15 4 4 4 12 12 16 1 1 1 13 13 17 1 1 1 10 10 14 5 5 5 15 15 35 20 20 20 21 21 22 6 6 10 18 18 18 24 24 41 7 7 11 18 18 25 8 8 9 20 20 20 45 45 46 22 22 27 22 22 28 25 25 29 26 26 29 27 27 28 1 2 3 4 5 8 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 29 29 29 16 38 39 40 44 53 19 37 37 21 43 43 13 14 30 14 30 30 12 15 31 15 31 31 12 16 32 16 32 32 13 17 33 17 33 33 10 14 34 14 34 34 15 35 36 35 36 36 21 22 23 22 23 23 10 11 11 24 41 42 41 42 42 11 18 18 25 26 26 9 18 18 45 46 47 46 47 47 27 48 48 28 49 49 29 50 50 29 51 51 28 52 52 114.4117 111.8887 111.9312 112.0645 110.0662 111.8621 119.2059 117.2004 122.6218 123.148 118.2842 118.5524 111.5816 111.8154 101.5374 108.8439 111.5523 111.4117 112.8645 109.5341 102.5557 109.2792 111.3901 111.0885 112.338 110.743 102.3679 108.5548 111.3311 111.4568 108.0151 104.1642 109.3403 112.386 112.057 110.513 102.7449 107.6127 109.6891 112.2307 111.3014 112.7046 110.0864 110.0696 103.4161 111.4863 110.918 110.5798 106.2655 113.7534 111.7561 111.3007 108.3719 105.362 122.2475 124.463 113.2879 113.5957 109.1926 108.396 109.5174 108.9838 106.9366 122.4405 124.2522 113.2777 118.2922 122.4386 119.2691 119.8753 111.7121 128.3268 111.5759 112.9737 110.8832 107.0521 106.9984 107.0407 120.3947 119.8811 119.7077 120.1396 121.1428 118.7146 120.1134 119.8065 120.0782 120.382 119.5963 120.0207 119.697 120.0803 120.2208 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 16 16 16 15 15 15 38 38 38 39 39 39 40 40 40 44 44 44 53 53 19 19 19 37 37 37 16 16 37 37 21 21 43 43 19 19 43 43 2 2 2 14 14 14 30 30 30 2 2 2 13 13 13 30 30 30 3 3 3 12 12 12 31 31 31 4 4 4 12 12 12 32 32 32 1 1 1 13 13 13 33 33 33 21 21 21 22 22 22 23 23 23 20 20 22 22 23 23 20 20 21 21 23 23 20 20 21 21 22 22 18 18 18 41 41 41 42 42 42 18 18 26 26 18 18 25 25 22 22 48 48 22 22 49 49 25 25 50 50 26 26 51 51 1 1 1 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 8 8 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 20 20 20 20 20 20 20 20 20 22 22 22 22 22 22 22 22 25 25 25 25 26 26 26 26 27 27 27 27 28 28 28 28 15 15 15 16 16 16 12 12 12 13 13 13 14 14 14 17 17 17 23 23 16 16 16 16 16 16 19 19 19 19 19 19 19 19 21 21 21 21 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 20 20 20 20 20 20 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 23 23 23 23 23 23 24 24 24 24 24 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 27 28 28 28 28 29 29 29 29 29 29 29 29 13 17 33 10 14 34 13 14 30 12 15 31 12 16 32 15 35 36 9 18 1 14 34 1 14 34 6 11 6 11 6 10 6 10 7 18 7 18 3 15 31 3 15 31 3 15 31 4 16 32 4 16 32 4 16 32 1 17 33 1 17 33 1 17 33 1 10 34 1 10 34 1 10 34 5 35 36 5 35 36 5 35 36 24 41 42 24 41 42 24 41 42 7 11 7 11 7 11 25 26 25 26 25 26 8 9 8 9 8 9 45 46 47 45 46 47 45 46 47 27 48 27 48 28 49 28 49 29 50 29 50 29 51 29 51 28 52 28 52 27 52 27 52 63.255 -177.068 -58.9297 177.6286 -63.7659 59.1705 -63.6096 58.5629 177.4475 -39.4878 82.5055 -159.4502 52.4549 -69.1121 171.974 -65.574 57.7116 175.8681 1.6949 178.6003 -106.7486 137.9373 10.5706 62.2726 -53.0414 179.5919 -10.7139 168.8445 -179.1121 0.4463 -29.6588 150.7942 151.7894 -27.7576 -11.5262 166.5747 167.0219 -14.8772 -56.052 -178.1886 58.6913 -179.9187 57.9446 -65.1755 56.7462 -65.3904 171.4895 55.2166 178.0249 -58.929 178.9444 -58.2473 64.7987 -57.6365 65.1718 -171.7822 177.6453 63.2998 -61.8557 -58.2382 -172.5837 62.2608 65.0609 -49.2845 -174.44 -177.2361 -64.9148 61.6992 58.9966 171.3179 -62.0681 -63.9735 48.3477 174.9617 88.7121 -33.7417 -157.4438 -154.6141 82.9321 -40.77 -28.6177 -151.0714 85.2265 -52.388 70.1648 -173.6779 -175.1965 -52.6437 63.5136 65.6427 -171.8045 -55.6472 95.2995 -82.7614 -140.3592 41.5798 -24.9487 156.9904 176.7915 -3.1878 56.7891 -123.1902 -60.4655 119.5552 12.9666 -170.4542 129.7299 -53.6909 -111.0479 65.5312 -58.4703 62.2031 -177.6368 179.1562 -60.1704 59.9898 62.4903 -176.8363 -56.6762 -179.3097 2.1731 0.6703 -177.847 179.3143 -1.3288 -0.6648 178.692 -0.1747 -179.6774 178.3451 -1.1576 0.1672 179.7935 -179.2051 0.4212 -0.3291 -179.8301 179.1723 -0.3287 0.3338 179.8341 -179.2909 0.2093 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 300 318 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 53 53 53 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 24753 NPrTT= 126934 LenC2= 19279 LenP2D= 58000. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 338 RedAO= T EigKep= 7.99D-04 NBF= 338 NBsUse= 338 1.00D-06 EigRej= -1.00D+00 NBFU= 338 Using GEDIIS/GDIIS optimizer. local minimum Step number 49 out of a maximum of 300 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00129 0.00215 0.00250 0.00358 0.00385 0.00417 0.00515 0.00587 0.00698 0.00715 0.00793 0.00818 0.00911 0.01056 0.01201 0.01303 0.01433 0.01492 0.01689 0.02051 0.02063 0.02095 0.02102 0.02109 0.02114 0.02121 0.02126 0.02138 0.02863 0.02904 0.03434 0.03562 0.03780 0.04096 0.04456 0.04683 0.04851 0.04941 0.04972 0.05082 0.05155 0.05290 0.05410 0.05690 0.05746 0.05897 0.05965 0.06164 0.06742 0.06826 0.07069 0.07154 0.07384 0.08160 0.08534 0.08892 0.09361 0.10384 0.11528 0.11879 0.12525 0.13374 0.14029 0.15329 0.15638 0.15794 0.15900 0.15976 0.15998 0.16002 0.16003 0.16024 0.16060 0.16095 0.16203 0.16435 0.16681 0.16914 0.17212 0.17654 0.18585 0.18819 0.19204 0.19647 0.20985 0.21639 0.21998 0.22049 0.22366 0.23397 0.23678 0.24228 0.24843 0.25258 0.25610 0.26348 0.26405 0.27083 0.27255 0.27799 0.28176 0.28628 0.28982 0.30025 0.30868 0.31093 0.31740 0.31926 0.32035 0.32132 0.32285 0.32376 0.32532 0.32725 0.32849 0.33160 0.33464 0.33890 0.34035 0.34176 0.34351 0.34533 0.34775 0.34833 0.34894 0.35449 0.36427 0.37132 0.39504 0.39637 0.41573 0.41902 0.42025 0.42216 0.43447 0.43752 0.44717 0.45212 0.45516 0.45879 0.45938 0.46700 0.46713 0.47972 0.50193 0.50651 0.50834 0.51060 0.53579 0.83865 0.88764 0.99118 1.02485 RFO step: Lambda=-1.44614063D-07. 1 2 0.00094128 0.00000041 0.00000025 0.00000018 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 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2.35931 2.64143 1.88213 2.35709 2.78884 2.60682 1.93479 2.68683 2.67183 1.93726 2.89189 2.90734 2.10323 2.90771 2.10077 2.94585 2.10072 2.88744 2.09783 2.10520 2.09931 2.07906 2.96302 2.96208 2.94132 2.91782 2.91456 2.09358 2.08759 2.69205 2.68011 2.08395 2.08359 2.08832 2.66522 2.07182 2.67363 2.06553 2.67462 2.07014 2.66837 2.07022 2.06996 1.99339 1.86863 1.86660 1.88819 1.87353 1.89703 2.19116 1.97960 2.11129 2.19226 2.06572 2.02518 1.86615 1.93348 1.91561 1.96684 1.90188 1.87970 1.93608 1.87371 1.93230 1.89566 1.90372 1.92196 1.81632 1.97520 1.95510 1.90559 1.92215 1.88832 1.89672 1.83902 1.90334 1.98873 1.91695 1.91612 1.75661 1.93567 1.93497 2.00749 1.93052 1.89589 1.94482 1.94323 1.85547 1.90864 1.90468 1.90577 1.85700 1.96599 1.96562 1.95590 1.87934 1.84013 2.16953 2.14518 1.96808 2.02159 1.88038 1.87399 1.90381 1.90127 1.87785 2.16285 2.14484 1.97258 2.07772 2.13713 2.06832 2.12666 1.95914 2.19488 1.94296 1.96286 1.90569 1.88355 1.88131 1.88485 2.10773 2.08363 2.09158 2.10569 2.10308 2.07438 2.09912 2.08792 2.09612 2.10152 2.08591 2.09574 2.08397 2.09971 2.09948 1.05796 -3.08731 -1.03139 -3.13284 -1.00051 1.10721 -3.04426 -0.89501 1.17849 0.82517 2.89383 -1.29093 2.99507 0.92851 -1.21203 -0.95153 1.18450 -3.02489 -0.00087 3.06866 3.06026 0.97919 -1.17651 -0.03031 -2.11139 2.01610 -0.16704 2.94514 2.91996 -0.25105 -0.49349 2.67705 2.65478 -0.45787 -0.19508 2.86648 2.93997 -0.28165 -1.08401 -3.13935 1.04883 3.07076 1.01542 -1.07958 0.98538 -1.06996 3.11822 1.13524 -3.03420 -0.96320 -3.05803 -0.94429 1.12671 -0.95984 1.15390 -3.05829 -3.11618 1.12251 -1.03533 -1.02158 -3.06608 1.05926 1.06204 -0.98246 -3.14030 2.91695 -1.38770 0.78627 0.90296 2.88149 -1.22773 -1.18902 0.78951 2.96348 1.10043 -1.05539 -3.13905 -3.10516 1.02220 -1.06145 -0.94686 -3.10268 1.09685 -0.96841 1.16823 -3.09682 -3.11803 -0.98139 1.03675 1.08666 -3.05989 -1.04175 1.47811 -1.58440 -2.64915 0.57153 -0.63326 2.58742 3.12497 -0.00860 1.03156 -2.10201 -1.00804 2.14157 0.44590 -2.77113 2.48774 -0.72929 -1.70451 1.36164 -1.02988 1.08639 -3.10490 3.12912 -1.03780 1.05410 1.08395 -3.08297 -0.99108 -3.12897 0.03657 0.00492 -3.11273 3.12839 -0.02159 -0.00523 3.12798 -0.00064 -3.13482 3.11690 -0.01727 0.00127 3.13829 -3.13207 0.00495 -0.00340 -3.13837 3.13074 -0.00423 0.00310 3.13807 -3.13390 0.00107 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000138 0.000017 0.005720 0.000941 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.839849e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 1 1 2 2 3 3 4 4 5 5 6 7 8 8 9 10 10 10 11 11 11 12 12 12 13 13 14 14 15 15 16 17 17 18 18 18 18 20 20 20 22 22 24 24 24 25 25 26 26 27 27 28 28 29 15 16 12 38 13 39 14 40 17 44 19 21 23 53 23 16 19 37 19 21 43 13 14 30 15 31 16 32 17 33 34 35 36 20 21 22 23 24 41 42 25 26 45 46 47 27 48 28 49 29 50 29 51 52 1.4909 1.4714 1.4635 0.9928 1.4621 0.9929 1.455 1.0116 1.4648 0.9917 1.2674 1.2485 1.3978 0.996 1.2473 1.4759 1.3795 1.0238 1.4218 1.4139 1.0251 1.5303 1.5385 1.113 1.5388 1.1117 1.5589 1.1117 1.528 1.1101 1.114 1.1109 1.1002 1.568 1.5674 1.5565 1.544 1.5423 1.1079 1.1047 1.4246 1.4183 1.1028 1.1026 1.1051 1.4104 1.0964 1.4148 1.093 1.4153 1.0955 1.412 1.0955 1.0954 -DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 15 12 13 14 17 23 16 16 19 19 19 21 2 2 2 13 13 14 3 3 3 12 12 15 4 4 4 12 12 16 1 1 1 13 13 17 1 1 1 10 10 14 5 5 5 15 15 35 20 20 20 21 21 22 6 6 10 18 18 18 24 24 41 7 7 11 18 18 25 8 8 9 20 20 20 45 45 46 22 22 27 22 22 28 25 25 29 26 26 29 27 27 28 1 2 3 4 5 8 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 29 29 29 16 38 39 40 44 53 19 37 37 21 43 43 13 14 30 14 30 30 12 15 31 15 31 31 12 16 32 16 32 32 13 17 33 17 33 33 10 14 34 14 34 34 15 35 36 35 36 36 21 22 23 22 23 23 10 11 11 24 41 42 41 42 42 11 18 18 25 26 26 9 18 18 45 46 47 46 47 47 27 48 48 28 49 49 29 50 50 29 51 51 28 52 52 114.2176 107.0628 106.9524 108.2169 107.3431 108.6947 125.5281 113.4295 120.9765 125.5992 118.3538 116.046 106.9353 110.7789 109.7522 112.6888 108.9713 107.6922 110.9332 107.3557 110.7093 108.6087 109.0816 110.1175 104.0621 113.1775 112.0217 109.1776 110.1303 108.1936 108.6758 105.3594 109.0572 113.9467 109.828 109.7927 100.6425 110.9089 110.8647 115.0144 110.6083 108.635 111.4278 111.3406 106.3133 109.3535 109.1328 109.1914 106.3965 112.6451 112.6227 112.0628 107.6799 105.4309 124.2906 122.9124 112.7745 115.8309 107.7359 107.3722 109.0787 108.9335 107.5951 123.9128 122.8953 113.0251 119.0442 122.4493 118.5049 121.8496 112.2491 125.7578 111.3255 112.4626 109.1883 107.9219 107.7891 107.9921 120.7649 119.3821 119.8388 120.6475 120.5002 118.8506 120.2705 119.6301 120.098 120.4087 119.5138 120.077 119.4026 120.3051 120.2913 -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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = -0.0001|-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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 16 16 16 15 15 15 38 38 38 39 39 39 40 40 40 44 44 44 53 53 19 19 19 37 37 37 16 16 37 37 21 21 43 43 19 19 43 43 2 2 2 14 14 14 30 30 30 2 2 2 13 13 13 30 30 30 3 3 3 12 12 12 31 31 31 4 4 4 12 12 12 32 32 32 1 1 1 13 13 13 33 33 33 21 21 21 22 22 22 23 23 23 20 20 22 22 23 23 20 20 21 21 23 23 20 20 21 21 22 22 18 18 18 41 41 41 42 42 42 18 18 26 26 18 18 25 25 22 22 48 48 22 22 49 49 25 25 50 50 26 26 51 1 1 1 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 8 8 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 20 20 20 20 20 20 20 20 20 22 22 22 22 22 22 22 22 25 25 25 25 26 26 26 26 27 27 27 27 28 28 28 15 15 15 16 16 16 12 12 12 13 13 13 14 14 14 17 17 17 23 23 16 16 16 16 16 16 19 19 19 19 19 19 19 19 21 21 21 21 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 20 20 20 20 20 20 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 23 23 23 23 23 23 24 24 24 24 24 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 27 28 28 28 28 29 29 29 29 29 29 29 13 17 33 10 14 34 13 14 30 12 15 31 12 16 32 15 35 36 9 18 1 14 34 1 14 34 6 11 6 11 6 10 6 10 7 18 7 18 3 15 31 3 15 31 3 15 31 4 16 32 4 16 32 4 16 32 1 17 33 1 17 33 1 17 33 1 10 34 1 10 34 1 10 34 5 35 36 5 35 36 5 35 36 24 41 42 24 41 42 24 41 42 7 11 7 11 7 11 25 26 25 26 25 26 8 9 8 9 8 9 45 46 47 45 46 47 45 46 47 27 48 27 48 28 49 28 49 29 50 29 50 29 51 29 51 28 52 28 52 27 52 27 60.6023 -176.9069 -59.1054 -179.4793 -57.3138 63.4624 -174.3824 -51.2346 67.5564 47.2616 165.784 -73.9909 171.5949 53.1954 -69.4567 -54.498 67.8827 -173.2963 -0.0562 175.8253 175.3811 56.1457 -67.3715 -1.6765 -120.9118 115.571 -9.5825 168.7346 167.2684 -14.4146 -28.3207 153.3356 152.0587 -26.285 -11.1907 164.2268 168.4377 -16.1448 -62.0893 -179.8513 60.116 175.9557 58.1937 -61.839 56.4812 -61.2808 178.6865 65.012 -173.8772 -55.2201 -175.2308 -54.12 64.5371 -55.0176 66.0932 -175.2497 -178.5444 64.3234 -59.3183 -58.531 -175.6632 60.6951 60.8552 -56.277 -179.9187 167.1252 -79.5198 45.0389 51.7376 165.0926 -70.3487 -68.121 45.2341 169.7928 63.0455 -60.4722 -179.8547 -177.9196 58.5626 -60.8199 -54.2589 -177.7766 62.8409 -55.4674 66.9509 -177.4164 -178.6294 -56.2111 59.4216 62.2805 -175.3012 -59.6685 84.6943 -90.7767 -151.7798 32.7493 -36.279 148.25 179.012 -0.5319 59.0706 -120.4733 -57.7901 122.666 25.5521 -158.7594 142.5401 -41.7713 -97.6601 78.0284 -59.0404 62.216 -177.93 179.2548 -59.4888 60.3651 62.0743 -176.6693 -56.8154 -179.2775 2.0928 0.2844 -178.3452 179.2483 -1.2321 -0.2979 179.2217 -0.0411 -179.6124 178.5823 -0.989 0.069 179.8092 -179.4584 0.2819 -0.1927 -179.8121 179.3766 -0.2428 0.1792 179.7986 -179.5596 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 388.2005999999997 AuxInfo=1/0/N:24,20,29,27,28,25,26,17,22,15,13,12,14,16,21,23,19,18,10,11,5,3,2,4,7,8,9,6,1/E:(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,9.3,15.3,16.3,17.3,25.1,27.1,28.1/rA:53OOOOOO1O1OO1NNCCCCCCCC3CC3C3C3CC3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;;s2;s3s12;s4s12;s1s13;s1s10s14;s5s15;;s6s10s11;s18;s7s11s18;s18;s8s9s18;s20;s22;s22;s25;s26;s27s28;s12;s13;s14;s15;s16;s17;s17;s10;s2;s3;s4;s20;s20;s11;s5;s24;s24;s24;s25;s26;s27;s28;s29;s8;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2762435 0.0699299 0.0690443 -18.77200 -18.76026 -18.75726 -18.75304 -14.04756 -14.04008 -10.04830 -10.04468 -10.02618 -10.00718 -9.98040 -9.98021 -9.97232 -9.96334 -9.95501 -9.94558 -9.93634 -9.92220 -9.92106 -9.92033 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0.20671 0.23221 -0.06857 -0.29454 0.09784 -0.65364 -0.91564 0.20874 0.72118 -0.23686 -0.69974 -0.60990 -0.26109 -0.34544 -0.28965 0.07365 0.36306 -0.75357 -0.16395 0.49095 -0.02952 0.06284 -0.13028 -0.08222 -0.11763 0.03751 -0.45052 -0.27860 -0.05480 -0.29813 0.51115 -0.18580 -0.06752 -0.07729 0.05254 0.04844 0.16541 0.05152 0.03811 -0.13425 0.02596 0.23753 -0.37045 0.14972 0.10719 -0.02116 -0.13075 0.01996 0.19053 -0.04740 0.17216 0.01698 0.32209 0.05592 0.09321 -0.00489 -0.05503 -0.25140 -0.38688 0.12752 0.01383 0.20201 -0.02690 0.01841 0.00536 0.02439 -0.06186 -0.40866 -0.04065 0.02940 0.00415 -0.09441 -0.38855 0.01007 0.00678 0.01612 -0.01161 0.00698 0.00785 0.02146 -0.04702 -0.00432 0.00295 0.00748 0.03296 0.00152 -0.04361 0.01203 0.00110 -0.03543 0.03446 -0.02241 -0.05134 0.00553 -0.00159 -0.00497 0.00224 0.00002 -0.00009 0.00003 -0.00054 0.00022 -0.00795 -0.00604 -0.00420 1 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 25 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 26 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 27 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 28 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 29 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 46 H 1S 2S 47 H 1S 2S 48 H 1S 2S 49 H 1S 2S 50 H 1S 2S 51 H 1S 2S 52 H 1S 2S 53 H 1S 2S 1 -1.6397 2.9565 4.0357 5.2647 -173.0689 -167.1590 -180.1099 4.8542 -20.5544 8.3914 0.3770 6.2870 -6.6640 4.8542 -20.5544 8.3914 -283.1823 87.1736 -14.7358 -42.9963 -49.1377 -75.9164 -53.0696 16.5984 1.7582 50.8011 -15959.1333 -2494.6914 -2269.8227 25.8443 0.3342 -92.2193 12.3257 67.8831 103.8887 -2970.9561 -3268.7409 -882.9314 401.4310 17.2248 -83.0969 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 388.2005999999997 AuxInfo=1/0/N:24,20,29,27,28,25,26,17,22,15,13,12,14,16,21,23,19,18,10,11,5,3,2,4,7,8,9,6,1/E:(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,9.3,15.3,16.3,17.3,25.1,27.1,28.1/rA:53OOOOOO1O1OO1NNCCCCCCCC3CC3C3C3CC3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;;s2;s3s12;s4s12;s1s13;s1s10s14;s5s15;;s6s10s11;s18;s7s11s18;s18;s8s9s18;s20;s22;s22;s25;s26;s27s28;s12;s13;s14;s15;s16;s17;s17;s10;s2;s3;s4;s20;s20;s11;s5;s24;s24;s24;s25;s26;s27;s28;s29;s8;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2689060 0.0764506 0.0644408 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= 323 323 323 323 323 MxSgAt= 53 MxSgA2= 53. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 53 53 53 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 53 53 53 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 53 53 53 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 53 53 53 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 53 53 53 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 53 53 53 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 53 53 53 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 53 53 53 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 53 53 53 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 53 53 53 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 53 53 53 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 53 53 53 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 53 53 53 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 53 53 53 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 53 53 53 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 53 53 53 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 53 53 53 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 53 53 53 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 53 53 53 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 53 53 53 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 53 53 53 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 53 53 53 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 53 53 53 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 53 53 53 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 53 53 53 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 53 53 53 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 53 53 53 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 53 53 53 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 53 53 53 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 53 53 53 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 53 53 53 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 53 53 53 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 53 53 53 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 53 53 53 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 53 53 53 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 53 53 53 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 53 53 53 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 53 53 53 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 53 53 53 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 53 53 53 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 53 53 53 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 53 53 53 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 53 53 53 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 53 53 53 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 53 53 53 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 53 53 53 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 53 53 53 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 53 53 53 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 24753 NPrTT= 126934 LenC2= 19248 LenP2D= 57915. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 338 RedAO= T EigKep= 8.58D-04 NBF= 338 NBsUse= 338 1.00D-06 EigRej= -1.00D+00 NBFU= 338 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= 322 322 322 322 322 MxSgAt= 53 MxSgA2= 53. 1 Closed 1 0 1 -1484.31355580043 -1484.04368500251 0.269870797919 -1484.75558959308 -0.711904590576 -1484.82111363060 -0.065524037515 -1484.95035167017 -0.129238039567 -1484.98574993183 -0.035398261662 -1484.98728655673 -0.001536624906 -1484.98749912632 -0.000212569586 -1484.98753284157 -0.000033715245 -1484.98740245935 0.000130382219 -1484.98740328075 -0.000000821407 -1484.98740133932 0.000001941433 -1484.98740885921 -0.000007519893 -1484.98740901817 -0.000000158960 -1484.98740902767 -0.000000009499 -1484.98740902800 -0.000000000326 -1484.98740902798 0.000000000017 -1484.98740902811 -0.000000000130 -1484.98740903 18 1.479613079459e+03 -9.264543557016e+03 3.406292779845e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 365444 IEndB= 365444 NGot= 402653184 MDV= 402418963 LenX= 402418963 LenY= 402304278 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. -6.45112625e-01 1.16316260e+00 1.58778353e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 8 8 8 8 8 8 8 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.011539087 -0.005120215 0.014091246 0.018400734 0.016440546 -0.019721304 0.030295301 -0.000957851 0.004729708 -0.012320823 0.011213946 -0.026440273 -0.002394220 -0.025929743 0.011793760 0.012018369 -0.056707310 -0.033182867 -0.004826396 -0.032960158 -0.065125057 -0.020528272 -0.018857514 0.012242802 -0.000645121 0.041315356 -0.052531168 -0.001940393 -0.017364401 -0.013937782 0.001300633 0.000800540 0.001884520 -0.008907337 0.000439407 0.015856624 -0.010161303 -0.008090388 -0.001869241 0.001034690 -0.013431045 0.005840721 0.006095286 0.017526280 0.011297151 -0.012642611 0.013388730 0.010947298 0.017855092 0.001232841 -0.004645477 0.000556156 -0.004335251 0.000928587 -0.008055428 0.058408114 0.031643638 -0.004479258 0.000010467 0.010254789 0.012375092 0.035787298 0.056489750 0.000693043 -0.003347210 -0.002687988 0.005961008 -0.027794866 0.032523550 0.000438173 -0.009689844 -0.004915193 0.001307696 0.002034552 -0.011140638 -0.000663280 -0.006211020 0.007728446 0.000659043 0.008648330 -0.006253141 -0.000640349 0.000778110 0.011106538 0.000403156 0.010744501 0.004949529 -0.005834498 -0.002579951 0.007436716 -0.008236290 -0.004191656 -0.004307244 0.003886784 -0.008070891 0.005308873 0.005915943 0.000465205 0.000517314 -0.005641114 0.008202056 -0.001150194 0.000300622 0.007663791 -0.004250454 -0.005931909 0.004252529 -0.003723636 -0.002092960 0.004256113 0.000044973 -0.001137147 0.004807178 0.003034372 0.001714957 -0.003413279 -0.004893797 0.001422508 -0.003737133 -0.003136209 0.000429602 0.000642911 -0.001532584 0.004402670 0.000465328 -0.002463406 -0.002171952 -0.000671378 -0.002073264 -0.005677930 -0.000963318 -0.000823983 -0.000966683 0.000349984 -0.000206000 0.003816869 0.000245051 -0.000884778 -0.000314805 -0.002997015 0.004992453 0.000421615 -0.000543942 0.000624070 -0.000118340 -0.002456217 0.000674594 0.000339545 0.002761466 -0.002008338 -0.000197636 0.000408594 0.003966579 0.000129200 0.003781862 0.002027586 0.005891356 0.003350510 0.000967832 0.065125057 0.014748126 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1485.03729657870 -1485.03733591773 -0.000039339026 -1485.03733530847 0.000000609254 -1485.03733617184 -0.000000863361 -1485.03733625267 -0.000000080832 -1485.03733628310 -0.000000030429 -1485.03733628370 -0.000000000599 -1485.03733628386 -0.000000000162 -1485.03733628390 -0.000000000042 -1485.03733628 9 1.478287864529e+03 -9.247506218671e+03 3.398212750995e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 365444 IEndB= 365444 NGot= 402653184 MDV= 402418963 LenX= 402418963 LenY= 402304278 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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1.561589 1.323778 2.010056 1.482060 1.223326 1.392306 2.215793 2.187410 2.148936 2.326247 2.133133 2.040283 1.872657 1.777167 1.768591 1.754573 2.312650 2.202327 2.198704 2.270674 2.245591 2.348882 2.264983 1.814530 2.121446 1.450911 1.991126 2.327031 2.104809 1.645161 1.595896 1.826232 1.832508 1.713947 1.727608 1.324703 1.659720 1.737019 1.606646 1.492691 1.695781 1.259792 1.936400 1.870912 1.557751 1.354450 1.405129 1.638512 1.503137 1.480317 1.768774 1.542599 1.449856 1.712925 1.838943 1.822621 1.581112 1.597269 1.252928 1.745103 1.523426 1.845271 1.496906 1.900067 2.026834 1.381106 1.878609 1.632143 1.701804 1.961776 1.584999 1.456633 2.066624 1.816938 1.677140 1.666959 2.102997 1.679985 1.462662 1.451335 1.975398 1.559908 2.014514 1.606403 1.639454 1.579261 1.420630 1.745602 1.557464 1.855081 1.955954 1.675902 1.875560 1.746322 1.996628 1.795165 2.082152 1.776542 1.642918 1.962365 1.914175 1.968320 2.060309 2.161176 1.971800 1.985607 2.157448 1.904214 2.211566 2.250982 1.870107 1.970522 2.493631 2.659577 2.194357 2.209333 2.320509 2.441654 2.483171 2.452389 2.226797 2.320845 2.608208 2.156452 2.287636 2.032287 2.098566 2.101114 2.280111 2.308067 2.189654 2.231694 2.594022 2.365323 2.983779 2.171108 2.219365 2.222045 2.342428 2.350829 2.227834 2.251139 2.598174 2.549491 2.608599 2.487045 2.565852 2.376362 2.729122 2.595294 2.618564 2.702969 2.814167 2.707588 2.707516 2.637572 2.632582 2.723260 2.751690 2.898575 2.801243 2.662824 2.810011 2.731860 2.911877 2.994349 2.844008 2.857298 2.744988 3.061259 2.973122 2.841813 2.877632 2.837339 2.815699 2.848541 2.826804 2.864530 2.891341 2.936180 2.669503 2.897697 3.062082 3.076206 2.874583 2.838948 2.828294 2.856660 2.835822 2.716872 2.835058 2.679451 2.864277 2.691807 2.884013 2.860773 2.842779 2.702489 2.733513 2.876237 2.798058 2.951518 2.823100 3.060242 3.204925 2.853440 3.413776 3.380902 3.024271 3.616356 3.380721 3.148392 3.226880 3.327345 4.837637 4.923562 4.806009 4.634992 5.101235 5.302615 5.107844 5.233629 5.222179 57.405702 57.398066 57.412653 57.398892 57.399474 57.413676 57.407147 57.397829 57.403634 57.407420 57.393298 57.382598 57.400577 57.388902 57.387594 57.394264 57.397654 57.381615 80.073721 80.075266 105.853147 105.851946 105.850682 105.847013 105.843625 105.844511 105.838561 105.841790 105.843413 1.478287864529D+03 PT46571S Fri Oct 6 19:53:23 2017 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|27 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|28 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|29 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S|49 H 1S|2S|50 H 1S|2S|51 H 1S|2S|52 H 1S|2S|53 H 1S|2S 1.13237 0.85931 0.94412 0.90891 1.04097 1.32654 1.06281 0.23689 0.45215 0.29182 1.13227 0.85950 0.94489 0.89134 1.25550 0.98593 1.22747 0.45907 0.18706 0.44007 1.13227 0.85951 0.94222 0.90068 1.03399 1.23959 1.19607 0.29258 0.41026 0.39997 1.13227 0.85949 0.94441 0.89725 1.29664 1.18169 0.99015 0.48404 0.38349 0.21704 1.13229 0.85954 0.94411 0.89188 1.07450 1.05690 1.33043 0.28648 0.31951 0.52671 1.13244 0.85924 0.97434 0.82981 1.27564 1.08111 1.05982 0.40642 0.25034 0.32346 1.13245 0.85916 0.97671 0.83536 1.32331 1.02283 1.06457 0.40351 0.30396 0.19884 1.13230 0.85943 0.94961 0.87987 1.03007 1.21598 1.22165 0.24655 0.43521 0.44595 1.13245 0.85919 0.97313 0.84164 1.25963 1.09037 1.06152 0.41277 0.31983 0.24314 1.15913 0.83118 0.82086 0.71490 0.94461 1.01302 1.16121 0.13473 0.19122 0.43234 1.15917 0.83106 0.82218 0.74853 0.94866 1.11618 1.04725 0.14832 0.38241 0.29271 1.17440 0.81401 0.73767 0.55249 0.85736 0.82487 0.88388 0.13144 0.11537 0.16494 1.17441 0.81403 0.74162 0.54056 0.73458 0.92049 0.90830 0.02287 0.18375 0.11584 1.17442 0.81400 0.74135 0.54294 0.87984 0.91941 0.76236 0.09529 0.20493 0.02165 1.17445 0.81393 0.75000 0.54127 0.71357 0.91877 0.92705 0.00299 0.13375 0.07183 1.17447 0.81400 0.74784 0.56548 0.78910 0.95913 0.77737 0.00399 0.14023 0.09380 1.17436 0.81416 0.74436 0.62537 0.97851 0.75533 0.87211 0.25716 0.06270 0.11017 1.17426 0.81367 0.71919 0.63921 0.84647 0.89870 0.88255 0.08583 -0.02908 -0.00809 1.17444 0.81430 0.79265 0.13340 0.85236 0.85026 0.80504 0.09287 0.07142 0.12505 1.17426 0.81414 0.72181 0.65938 0.93710 0.85293 0.87666 0.15722 0.05545 0.15159 1.17452 0.81390 0.78758 0.28272 0.87245 0.76526 0.85394 0.07597 0.12739 0.05632 1.17434 0.81379 0.74618 0.43644 0.79027 0.89396 0.92495 0.25661 -0.16223 -0.19684 1.17456 0.81379 0.80398 0.22429 0.85916 0.77059 0.83455 0.12713 0.12596 0.11715 1.17418 0.81429 0.72059 0.71913 0.94338 0.86957 0.92084 0.24546 0.14636 0.20040 1.17435 0.81397 0.75227 0.54347 0.75194 0.92072 0.95958 0.21775 -0.01975 0.21317 1.17434 0.81398 0.74984 0.55439 0.76131 0.94584 0.92755 0.24503 0.11432 0.12785 1.17438 0.81408 0.75423 0.53174 0.75195 0.94292 0.92878 0.24223 0.11621 0.00549 1.17438 0.81407 0.75342 0.52982 0.75646 0.92043 0.94662 0.24154 -0.03411 0.14865 1.17439 0.81412 0.75578 0.53360 0.75273 0.94207 0.92483 0.23818 0.11385 -0.00741 0.51261 0.25141 0.51146 0.24787 0.51177 0.24667 0.51125 0.25699 0.50373 0.23503 0.51359 0.28074 0.50855 0.24600 0.49506 0.19819 0.48823 0.17026 0.48846 0.16699 0.48738 0.16851 0.51362 0.28079 0.50804 0.25781 0.48816 0.18062 0.49106 0.16110 0.51024 0.23825 0.51269 0.23625 0.51413 0.26969 0.51049 0.20894 0.51970 0.21489 0.51770 0.24354 0.51843 0.24680 0.51825 0.24395 0.46719 0.14720 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 O O O O O O O O O N N C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H -0.255897 -0.383103 -0.407126 -0.386465 -0.422338 -0.192620 -0.120689 -0.416629 -0.193668 -0.403197 -0.496463 -0.256439 -0.156454 -0.156188 -0.047616 -0.065421 -0.394228 -0.022704 0.288212 -0.400539 0.189966 0.322553 0.148835 -0.754190 -0.327466 -0.414456 -0.262014 -0.251263 -0.242132 0.235982 0.240669 0.241564 0.231758 0.261237 0.205675 0.245448 0.306746 0.341518 0.344550 0.344106 0.205591 0.234146 0.331228 0.347839 0.251518 0.251064 0.216182 0.280565 0.265415 0.238759 0.234768 0.237800 0.385612 0.00000 -18.76777 -18.76755 -18.76188 -18.75439 -14.06738 -14.06332 -10.07080 -10.05525 -10.03683 -10.02235 -9.97289 -9.97062 -9.96797 -9.96621 -9.96419 -9.95242 -9.94961 -9.93555 -9.93440 -9.93404 -9.93359 -9.93139 -9.92215 -9.88690 -1.03524 -1.00760 -0.98546 -0.97638 -0.95331 -0.95292 -0.93522 -0.92911 -0.91928 -0.89254 -0.86122 -0.81230 -0.76819 -0.73269 -0.72103 -0.70479 -0.69940 -0.66790 -0.65402 -0.62896 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0.26242 0.26510 0.27046 0.27705 0.28080 0.29186 0.30273 0.30604 0.30843 0.31250 0.31871 0.32380 0.32615 0.33129 0.33710 0.34350 0.34999 0.35715 0.35837 0.36244 0.37051 0.37736 0.37814 0.38001 0.38436 0.38627 0.38899 0.39806 0.40227 0.40979 0.41569 0.41926 0.42847 0.43801 0.44648 0.44877 0.45122 0.45224 0.45972 0.46924 0.47848 0.48811 0.49619 0.50018 0.51186 0.52307 0.52650 0.53520 0.54794 0.55331 0.55491 0.56922 0.58579 0.59162 0.59859 0.60198 0.60944 0.62147 0.62634 0.63132 0.63598 0.65506 0.66384 0.66741 0.67778 0.69596 0.70293 0.70469 0.72760 0.73250 0.74773 0.75238 0.75961 0.78536 0.78705 0.79560 0.79934 0.80378 0.81663 0.82760 0.83055 0.84582 0.85211 0.85886 0.86738 0.88306 0.88523 0.88912 0.89482 0.89740 0.90507 0.91321 0.92016 0.92900 0.93151 0.94246 0.95794 0.96369 0.97472 0.98844 0.99346 0.99658 1.01421 1.02887 1.03473 1.04511 1.04684 1.07123 1.07934 1.09173 1.10323 1.11211 1.11594 1.12153 1.13998 1.15092 1.16316 1.16584 1.17869 1.18629 1.19698 1.20354 1.22474 1.24195 1.26140 1.28385 1.30773 1.30978 1.34658 1.36493 1.40384 1.41727 1.46774 1.47941 1.51664 1.61799 1.64677 1.66345 1.70958 1.73256 1.76137 1.76840 1.78340 1.81528 22.29459 22.36561 22.40877 22.44277 22.46200 22.50831 22.53070 22.53396 22.55522 22.59576 22.59758 22.63064 22.63222 22.64151 22.65575 22.66408 22.70690 22.75404 31.43915 31.48734 41.44633 41.47848 41.49013 41.51203 41.52883 41.54712 41.55320 41.57114 41.57728 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 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5PZ 6PX 6PY 6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 25 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 26 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 27 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 28 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 29 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 46 H 1S 2S 47 H 1S 2S 48 H 1S 2S 49 H 1S 2S 50 H 1S 2S 51 H 1S 2S 52 H 1S 2S 53 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|27 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|28 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|29 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S|49 H 1S|2S|50 H 1S|2S|51 H 1S|2S|52 H 1S|2S|53 H 1S|2S 1.13238 0.85937 0.94040 0.92476 1.02278 1.16405 1.22523 0.27549 0.36971 0.42073 1.13232 0.85950 0.94041 0.92417 1.23698 1.22122 0.98786 0.47706 0.43291 0.25540 1.13233 0.85947 0.94210 0.92991 0.97300 1.35067 1.11874 0.26934 0.52454 0.36504 1.13229 0.85951 0.93664 0.92501 1.12758 1.09998 1.22617 0.33649 0.36574 0.46397 1.13237 0.85947 0.94833 0.90671 1.02579 1.33762 1.07030 0.24030 0.53031 0.38054 1.13247 0.85926 0.96595 0.87042 1.28542 1.05871 1.05296 0.44023 0.32570 0.29292 1.13254 0.85907 0.98054 0.85871 1.32813 0.99654 1.04575 0.41830 0.34501 0.19129 1.13236 0.85936 0.95395 0.89174 1.00375 1.21639 1.22575 0.22698 0.43610 0.46326 1.13254 0.85912 0.97680 0.86192 1.28975 1.04040 1.04446 0.44155 0.25468 0.31573 1.15913 0.83118 0.82192 0.72149 0.95091 1.06489 1.10773 0.13757 0.29212 0.35240 1.15915 0.83107 0.82337 0.74181 0.96114 1.15537 1.00737 0.13914 0.46312 0.19584 1.17440 0.81396 0.73850 0.55912 0.86003 0.93636 0.76536 0.13307 0.16596 0.01232 1.17440 0.81403 0.74112 0.54388 0.72676 0.93540 0.90210 -0.00496 0.15073 0.10396 1.17441 0.81406 0.74128 0.53726 0.89680 0.82983 0.83316 0.11558 0.05796 0.11861 1.17447 0.81394 0.75040 0.53832 0.67388 0.95578 0.91458 0.01389 0.14475 0.05657 1.17451 0.81401 0.75236 0.55102 0.76369 0.86710 0.87462 -0.00394 0.14779 0.07750 1.17437 0.81415 0.74213 0.62789 0.93933 0.90837 0.75168 0.21228 0.13231 0.07354 1.17433 0.81371 0.71764 0.66064 0.84838 0.88704 0.86153 0.08442 -0.00497 -0.03528 1.17446 0.81438 0.79190 0.13751 0.85070 0.81566 0.83000 0.06699 0.10334 0.07847 1.17429 0.81414 0.72193 0.66735 0.93167 0.82263 0.90210 0.15478 0.07381 0.14232 1.17457 0.81394 0.78761 0.29614 0.86943 0.73267 0.86068 0.07862 0.15789 0.02683 1.17439 0.81381 0.74407 0.47455 0.79291 0.90078 0.88654 0.23513 -0.15160 -0.15764 1.17467 0.81383 0.80437 0.26389 0.82047 0.82028 0.77934 0.09780 0.12750 0.14541 1.17421 0.81431 0.72055 0.72111 0.94015 0.89528 0.88182 0.23917 0.18371 0.15096 1.17437 0.81399 0.75097 0.55706 0.76199 0.90070 0.95406 0.23110 0.04438 0.15968 1.17438 0.81400 0.75078 0.56585 0.76599 0.93830 0.91026 0.23779 0.20584 0.02041 1.17441 0.81411 0.75460 0.54038 0.76075 0.93134 0.91270 0.23659 0.16437 -0.04213 1.17441 0.81409 0.75381 0.54484 0.76150 0.90665 0.93659 0.22819 -0.01331 0.13789 1.17443 0.81414 0.75621 0.54782 0.75649 0.91041 0.93332 0.22210 0.04485 0.07652 0.51063 0.26253 0.51163 0.26487 0.51028 0.26066 0.51141 0.24598 0.51023 0.24397 0.51206 0.29554 0.51094 0.23088 0.48427 0.17695 0.47411 0.14941 0.47684 0.15259 0.45072 0.16133 0.51371 0.27945 0.51088 0.25029 0.48556 0.17101 0.48655 0.17127 0.50968 0.25166 0.50929 0.23861 0.51038 0.27752 0.51037 0.20658 0.51758 0.22054 0.51476 0.24690 0.51505 0.25017 0.51472 0.24689 0.47083 0.14300 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 O O O O O O O O O N N C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H -0.334894 -0.467814 -0.465161 -0.473377 -0.431730 -0.284037 -0.155880 -0.409651 -0.216955 -0.439339 -0.477391 -0.159097 -0.087429 -0.118954 -0.036570 -0.018661 -0.376052 -0.007448 0.336588 -0.405021 0.201618 0.287081 0.152466 -0.721264 -0.348295 -0.383606 -0.247124 -0.244675 -0.236293 0.226840 0.223507 0.229061 0.242611 0.245805 0.192406 0.258176 0.338785 0.376483 0.370568 0.387952 0.206843 0.238830 0.343426 0.342184 0.238667 0.252102 0.212100 0.283050 0.261883 0.238337 0.234786 0.238395 0.386168 0.00000 -1.89048311e+00 1.98980795e-01 1.73575198e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -4.8051 0.5058 4.4118 6.5429 -176.2262 -168.2566 -184.6840 0.0393 -20.0441 -4.3559 0.1627 8.1323 -8.2951 0.0393 -20.0441 -4.3559 -324.4560 22.3600 -56.5282 -36.2976 -43.4866 -117.0069 -106.0746 -6.1954 -0.0079 -26.1782 -15441.2395 -1770.5790 -3295.4514 -469.4561 -4.4696 -272.0776 -641.3220 -315.6891 -677.4353 -2906.7588 -3364.7967 -854.0689 -309.0659 -9.7154 -215.5450 0 -1485.0373363 5.274E-9 2.32E-5 0.1209715,6.0461959,-6.1671674,0.0292015,-14.9023071,-3.2385408 C01 [X(C18H24N2O9)] -1.8904831 0.1989808 1.735752 @ 0.000034631 -0.000007174 -0.000025228 0.000001970 -0.000004148 -0.000026112 0.000008557 -0.000011531 0.000029896 -0.000029784 -0.000030181 -0.000026897 -0.000015575 -0.000006590 0.000012318 -0.000060654 0.000041108 0.000049687 -0.000020854 -0.000003564 0.000029095 -0.000009815 -0.000003925 0.000009754 -0.000009773 -0.000005515 0.000017701 0.000044409 -0.000025956 0.000031534 0.000036923 -0.000003060 0.000014501 -0.000037537 -0.000050891 -0.000006111 -0.000021529 0.000024715 0.000041661 0.000034233 -0.000002646 0.000009481 0.000003869 0.000008388 -0.000033045 -0.000099168 0.000028845 0.000021361 0.000021749 0.000011022 -0.000038170 0.000021798 -0.000005857 0.000041467 0.000035865 -0.000072731 -0.000114573 -0.000008499 0.000004780 -0.000001296 0.000011287 0.000011430 -0.000039008 -0.000007926 -0.000016587 -0.000002546 0.000003476 0.000007931 -0.000037643 -0.000003055 -0.000000458 0.000009575 -0.000007790 0.000008278 -0.000001851 0.000007001 0.000005123 0.000002026 -0.000002880 0.000000288 0.000003054 0.000004403 -0.000001095 -0.000000392 0.000003345 0.000005044 -0.000000304 0.000014416 0.000016970 0.000000219 -0.000006763 -0.000000470 -0.000021055 -0.000015540 -0.000011846 -0.000009389 -0.000005073 0.000001284 0.000009575 -0.000006971 -0.000001928 -0.000023455 0.000000396 -0.000006120 0.000006289 0.000001553 -0.000003950 -0.000003225 0.000006418 -0.000001940 0.000008732 0.000013512 0.000018705 0.000019424 0.000007645 -0.000000902 -0.000040831 0.000053263 0.000060228 0.000053224 0.000002464 -0.000003251 0.000007022 0.000002286 0.000001611 0.000015849 -0.000015897 0.000009249 -0.000001548 0.000009628 0.000007140 0.000004897 0.000002940 0.000004418 -0.000000411 -0.000006527 -0.000002244 0.000001370 -0.000003160 0.000003505 0.000005418 0.000003580 0.000003305 0.000001242 -0.000005360 -0.000003560 -0.000004802 0.000001119 0.000000797 -0.000003082 0.000003328 0.000000713 0.000002262 0.000003496 0.000002197 -0.000000006 0.000000564 0.000001042 0.000002345 388.2005999999997 AuxInfo=1/0/N:24,20,29,27,28,25,26,17,22,15,13,12,14,16,21,23,19,18,10,11,5,3,2,4,7,8,9,6,1/E:(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,9.3,15.3,16.3,17.3,25.1,27.1,28.1/rA:53OOOOOO1O1OO1NNCCCCCCCC3CC3C3C3CC3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;;s2;s3s12;s4s12;s1s13;s1s10s14;s5s15;;s6s10s11;s18;s7s11s18;s18;s8s9s18;s20;s22;s22;s25;s26;s27s28;s12;s13;s14;s15;s16;s17;s17;s10;s2;s3;s4;s20;s20;s11;s5;s24;s24;s24;s25;s26;s27;s28;s29;s8;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2033 CBGUSER 000180073 EM64L-G09RevD.01 6-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 153 C1[X(C18H24N2O9)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 388.2005999999997 0 1 AuxInfo=1/0/N:24,20,29,27,28,25,26,17,22,15,13,12,14,16,21,23,19,18,10,11,5,3,2,4,7,8,9,6,1/E:(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,9.3,15.3,16.3,17.3,25.1,27.1,28.1/rA:53OOOOOO1O1OO1NNCCCCCCCC3CC3C3C3CC3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;;s2;s3s12;s4s12;s1s13;s1s10s14;s5s15;;s6s10s11;s18;s7s11s18;s18;s8s9s18;s20;s22;s22;s25;s26;s27s28;s12;s13;s14;s15;s16;s17;s17;s10;s2;s3;s4;s20;s20;s11;s5;s24;s24;s24;s25;s26;s27;s28;s29;s8;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-15289.inp" -scrdir="/scratch/" chk=000180073-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 000180073 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 16 16 16 16 16 16 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000248 0.000063 0.080322 0.023759 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -9.523066e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2885.9682599129 338 792 338 109 109 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 53 53 53 1.00e+00 60 F C18H24N2O9 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 388.2005999999997 AuxInfo=1/0/N:24,20,29,27,28,25,26,17,22,15,13,12,14,16,21,23,19,18,10,11,5,3,2,4,7,8,9,6,1/E:(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,9.3,15.3,16.3,17.3,25.1,27.1,28.1/rA:53OOOOOO1O1OO1NNCCCCCCCC3CC3C3C3CC3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;;s2;s3s12;s4s12;s1s13;s1s10s14;s5s15;;s6s10s11;s18;s7s11s18;s18;s8s9s18;s20;s22;s22;s25;s26;s27s28;s12;s13;s14;s15;s16;s17;s17;s10;s2;s3;s4;s20;s20;s11;s5;s24;s24;s24;s25;s26;s27;s28;s29;s8;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2689060 0.0764506 0.0644408 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= 24753 NPrTT= 126934 LenC2= 19248 LenP2D= 57915. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 338 RedAO= T EigKep= 8.58D-04 NBF= 338 NBsUse= 338 1.00D-06 EigRej= -1.00D+00 NBFU= 338 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= 322 322 322 322 322 MxSgAt= 53 MxSgA2= 53. 1 Closed 1 0 1 -1484.39166784754 -1483.97659324856 0.415074598979 -1484.78055778650 -0.803964537937 -1484.90856381440 -0.128006027900 -1485.01492732987 -0.106363515474 -1485.03609184441 -0.021164514538 -1485.03708940040 -0.000997555993 -1485.03734024473 -0.000250844325 -1485.03737276714 -0.000032522414 -1485.03736599361 0.000006773535 -1485.03736841348 -0.000002419876 -1485.03736747031 0.000000943170 -1485.03737144666 -0.000003976353 -1485.03737167221 -0.000000225550 -1485.03737168182 -0.000000009609 -1485.03737168207 -0.000000000244 -1485.03737168224 -0.000000000176 -1485.03737168234 -0.000000000094 -1485.03737168 18 1.478287746263e+03 -9.247505796168e+03 3.398212418309e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 366004 IEndB= 366004 NGot= 939524096 MDV= 939289315 LenX= 939289315 LenY= 939174630 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= 53. Will process 54 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523224 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= 640000000 NMat= 162 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= 162 NMatS0= 162 NMatT0= 0 NMatD0= 162 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 162 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 159 vectors produced by pass 0 Test12= 2.50D-14 1.00D-09 XBig12= 3.93D+02 5.39D+00. AX will form 159 AO Fock derivatives at one time. 159 vectors produced by pass 1 Test12= 2.50D-14 1.00D-09 XBig12= 1.55D+02 2.27D+00. 159 vectors produced by pass 2 Test12= 2.50D-14 1.00D-09 XBig12= 4.20D-01 7.02D-02. 159 vectors produced by pass 3 Test12= 2.50D-14 1.00D-09 XBig12= 3.06D-04 9.95D-04. 123 vectors produced by pass 4 Test12= 2.50D-14 1.00D-09 XBig12= 5.20D-08 1.33D-05. 12 vectors produced by pass 5 Test12= 2.50D-14 1.00D-09 XBig12= 4.61D-12 1.36D-07. 3 vectors produced by pass 6 Test12= 2.50D-14 1.00D-09 XBig12= 2.11D-15 2.59D-09. InvSVY: IOpt=1 It= 1 EMax= 2.84D-14 Solved reduced A of dimension 774 with 162 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 236.90 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 261.560 -11.030 261.565 -12.599 -2.121 187.578 363.808 -25.683 475.722 -36.860 -17.991 377.587 (Enter /mnt/data/applications/G09/g09/l716.exe) PT9907.500S Fri Oct 6 20:34:53 2017 -18.82733 -18.80673 -18.78188 -18.77334 -18.77057 -18.76778 -18.76755 -18.76188 -18.75439 -14.06738 -14.06333 -10.07082 -10.05525 -10.03683 -10.02235 -9.97290 -9.97062 -9.96798 -9.96622 -9.96420 -9.95241 -9.94961 -9.93553 -9.93439 -9.93403 -9.93358 -9.93138 -9.92215 -9.88690 -1.03524 -1.00760 -0.98547 -0.97638 -0.95331 -0.95293 -0.93523 -0.92911 -0.91929 -0.89255 -0.86122 -0.81229 -0.76818 -0.73269 -0.72104 -0.70478 -0.69939 -0.66791 -0.65402 -0.62896 -0.60040 -0.58685 -0.58298 -0.57325 -0.56054 -0.55270 -0.54972 -0.54335 -0.53685 -0.50159 -0.49581 -0.48973 -0.47587 -0.46800 -0.45657 -0.45232 -0.44903 -0.44102 -0.43782 -0.42739 -0.42403 -0.41870 -0.40813 -0.40634 -0.40300 -0.40002 -0.39669 -0.39459 -0.39066 -0.38648 -0.37031 -0.36804 -0.36233 -0.36185 -0.35719 -0.35205 -0.34767 -0.34284 -0.33058 -0.33022 -0.32316 -0.31418 -0.30951 -0.30553 -0.30226 -0.29692 -0.28909 -0.27637 -0.26866 -0.26599 -0.25988 -0.25546 -0.25370 -0.24902 -0.24346 -0.23119 -0.22859 -0.22438 -0.22355 -0.22221 -0.08469 -0.08314 -0.06641 -0.05370 -0.02174 -0.00840 0.01639 0.02306 0.04483 0.05062 0.06070 0.06603 0.06927 0.07671 0.07824 0.08445 0.09254 0.09535 0.10372 0.10662 0.10726 0.11050 0.11150 0.11666 0.12217 0.12506 0.13091 0.13151 0.13928 0.14367 0.14563 0.15042 0.15410 0.15482 0.15832 0.16233 0.16451 0.16702 0.16820 0.17739 0.18524 0.19113 0.19513 0.20323 0.20403 0.20732 0.21007 0.21507 0.22381 0.23396 0.23861 0.24277 0.24927 0.24990 0.25298 0.25653 0.26241 0.26511 0.27044 0.27706 0.28079 0.29187 0.30272 0.30603 0.30843 0.31249 0.31871 0.32379 0.32614 0.33129 0.33708 0.34351 0.34997 0.35714 0.35834 0.36239 0.37050 0.37735 0.37813 0.38004 0.38436 0.38624 0.38899 0.39804 0.40225 0.40978 0.41568 0.41924 0.42846 0.43801 0.44647 0.44878 0.45120 0.45224 0.45971 0.46924 0.47849 0.48809 0.49617 0.50018 0.51183 0.52307 0.52650 0.53521 0.54792 0.55332 0.55492 0.56920 0.58581 0.59162 0.59860 0.60198 0.60944 0.62146 0.62636 0.63134 0.63599 0.65507 0.66388 0.66742 0.67778 0.69595 0.70293 0.70469 0.72762 0.73250 0.74773 0.75238 0.75959 0.78536 0.78703 0.79560 0.79934 0.80378 0.81663 0.82759 0.83054 0.84581 0.85212 0.85885 0.86739 0.88306 0.88522 0.88911 0.89482 0.89744 0.90508 0.91323 0.92013 0.92899 0.93152 0.94246 0.95795 0.96369 0.97473 0.98847 0.99346 0.99657 1.01422 1.02888 1.03473 1.04509 1.04683 1.07123 1.07933 1.09173 1.10322 1.11211 1.11595 1.12153 1.13998 1.15091 1.16314 1.16584 1.17869 1.18629 1.19698 1.20353 1.22475 1.24195 1.26139 1.28383 1.30774 1.30978 1.34657 1.36494 1.40384 1.41725 1.46775 1.47940 1.51666 1.61795 1.64675 1.66344 1.70957 1.73256 1.76136 1.76839 1.78341 1.81526 22.29459 22.36560 22.40876 22.44277 22.46200 22.50830 22.53071 22.53395 22.55523 22.59576 22.59758 22.63063 22.63222 22.64150 22.65575 22.66409 22.70690 22.75405 31.43915 31.48733 41.44633 41.47847 41.49012 41.51202 41.52882 41.54710 41.55321 41.57114 41.57727 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 O O O O O O O O O N N C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H -0.334830 -0.467773 -0.465125 -0.473357 -0.431729 -0.283963 -0.155942 -0.409611 -0.216911 -0.439184 -0.477448 -0.159230 -0.087349 -0.118869 -0.036766 -0.018843 -0.376006 -0.007520 0.336379 -0.404913 0.201764 0.287169 0.152389 -0.721360 -0.348155 -0.383511 -0.247216 -0.244694 -0.236322 0.226864 0.223510 0.229065 0.242665 0.245756 0.192408 0.258174 0.338788 0.376498 0.370569 0.387953 0.206808 0.238808 0.343450 0.342178 0.238665 0.252099 0.212117 0.283011 0.261841 0.238349 0.234778 0.238394 0.386180 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 O O O O O O O O O N N C C C C C C C C C C C C C C C C C C -0.334830 -0.091275 -0.094556 -0.085404 -0.089551 -0.283963 -0.155942 -0.023431 -0.216911 -0.100396 -0.133998 0.067634 0.136160 0.110197 0.205899 0.226913 0.074576 -0.007520 0.336379 0.040702 0.201764 0.287169 0.152389 -0.018479 -0.065143 -0.121671 -0.008867 -0.009916 0.002072 0.00000 1.90481302e+00 1.61503573e+00 -6.22023236e-01 2.61559885e+02 -1.10302933e+01 2.61564803e+02 -1.25987149e+01 -2.12133062e+00 1.87577668e+02 -0.0007 -0.0005 -0.0002 2.0284 4.3699 6.8714 13.2707 18.2464 25.5702 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 12.4685 18.0713 25.5401 39.8605 44.8291 58.7171 67.7376 72.8285 77.6113 91.5480 103.6580 116.1194 119.6965 136.6205 148.0841 163.6945 167.2638 183.5434 198.2951 215.0864 221.2010 226.0558 254.9392 267.0461 271.3874 291.6688 311.5019 323.6126 330.2179 337.1264 344.4220 370.7119 388.0392 403.4466 403.8969 418.8145 435.8119 453.7977 475.1069 483.3241 496.5863 500.1777 506.8462 518.4185 556.6347 568.8566 589.8684 602.9973 613.5798 616.1192 624.8707 645.1175 684.0251 694.9756 703.6658 710.3209 724.0931 756.7923 769.6450 790.7067 817.5630 861.0547 867.2347 901.3669 927.9427 944.7737 952.3210 955.2758 968.2946 981.1399 987.9324 990.5053 992.1231 1005.1357 1006.6155 1020.7771 1031.5209 1037.4919 1040.5420 1047.8925 1062.6807 1063.3836 1071.6327 1084.8791 1089.0653 1099.1732 1117.3957 1120.0697 1152.4907 1167.7096 1177.3885 1179.4741 1183.8613 1192.1028 1202.0982 1228.0682 1236.2983 1243.2274 1259.6962 1279.8896 1280.8705 1286.4310 1302.4559 1307.4787 1321.2390 1325.6859 1332.4999 1338.3618 1343.3140 1360.4524 1375.7060 1380.0230 1390.4101 1398.3772 1405.6363 1415.9024 1433.8333 1449.7080 1461.8843 1466.5750 1473.0266 1479.8932 1482.5476 1484.3978 1585.3313 1605.8713 1623.6559 1645.0747 1677.1910 2942.0039 2953.5612 2964.5108 2966.6113 2980.5008 2989.8860 2995.5063 2998.7770 3058.0097 3088.8042 3108.9315 3112.7654 3129.3464 3136.6223 3148.3705 3162.1330 3173.3742 3187.8948 3488.3080 3509.6106 3524.4738 3542.2428 3544.1286 3551.8754 5.9324 6.1002 6.6457 6.4019 4.4963 6.4278 6.7420 6.0096 6.2406 5.6212 6.7575 6.0054 3.1776 5.7135 2.3747 3.4446 4.3023 3.5731 2.3316 5.6856 4.5925 4.0164 3.8942 6.7570 4.4717 4.5102 4.2535 3.1475 5.1801 6.0787 5.5963 4.8161 4.8410 1.9435 2.8529 2.2827 1.3675 1.8854 1.2500 4.6563 3.2874 3.0598 2.1267 2.1007 3.2489 3.2244 3.0186 3.5603 2.8214 4.4243 1.3785 2.4927 6.8321 4.6133 3.0909 2.3787 5.3154 1.7150 1.1611 1.6959 2.5083 1.4878 2.5930 3.2756 2.4363 2.1583 5.2943 2.2401 4.9784 4.9652 1.8553 2.9471 3.0392 1.3757 6.1331 3.3174 2.3229 3.9129 2.5251 4.7036 2.7005 2.8019 2.5611 3.5974 2.2229 3.1380 2.2823 2.2164 2.2095 2.5870 1.0653 1.3516 2.8806 1.3210 1.1292 1.1751 1.4703 1.1778 1.3106 1.5061 1.2193 1.2424 1.2721 1.5293 1.2715 1.3664 1.4401 1.2492 1.2405 1.3150 5.9925 1.3143 1.6141 1.7158 1.2023 1.7599 2.2058 1.5019 1.0808 1.1729 1.9830 1.1040 1.8606 1.0627 5.8326 5.8091 5.1560 8.0021 10.1749 1.0831 1.0810 1.0713 1.0832 1.0855 1.0604 1.0846 1.0383 1.0995 1.0983 1.1008 1.0939 1.0861 1.0884 1.0936 1.0961 1.0989 1.0683 1.0767 1.0639 1.0773 1.0657 1.0653 1.0655 0.0005 0.0012 0.0026 0.0060 0.0053 0.0131 0.0182 0.0188 0.0221 0.0278 0.0428 0.0477 0.0268 0.0628 0.0307 0.0544 0.0709 0.0709 0.0540 0.1550 0.1324 0.1209 0.1491 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