Gaussian 09 GINC-KIMIK2070 CBGUSER 000217916 EM64L-G09RevD.01 29-Nov-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 314.2295999999998 0 1 AuxInfo=1/0/N:24,22,23,25,11,12,20,18,19,21,8,9,6,17,10,15,5,13,14,16,7,4,3,2,1/E:(5,6)(11,12)/CRV:1.3,2.3,3.3,4.3,7.3,8.3,9.3,10.3,16.3,18.3,19.3,20.3/rA:48OOONCCCCCCCCC3C3C3C3CC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s1;s4s5;s1s2;s4;s4;s2s5;s8;s9s11;s7;s7;s13;s3s14;s3s15;s13;s14;s15;s16;s18;s19;s20s22;s21s23;s5;s6;s6;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s17;s17;s18;s19;s20;s21;s22;s23;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-31575.inp" -scrdir="/scratch/" chk=000217916.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 000217916 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 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 1 2 2 3 3 4 4 4 5 5 5 6 6 7 7 8 8 8 9 9 9 10 10 11 11 11 12 12 13 13 14 14 15 15 16 17 17 18 18 19 19 20 20 21 21 22 22 23 23 24 25 5 7 7 10 16 17 6 8 9 6 10 26 27 28 13 14 11 29 30 12 31 32 33 34 12 35 36 37 38 15 18 16 19 17 20 21 39 40 22 41 23 42 24 43 25 44 24 45 25 46 47 48 1.4546 1.449 1.4493 1.4462 1.373 1.4526 1.495 1.5016 1.5022 1.5387 1.5364 1.1085 1.1128 1.1106 1.5192 1.5045 1.5446 1.1116 1.1046 1.545 1.1043 1.1112 1.1011 1.1032 1.5397 1.1018 1.1025 1.1024 1.1018 1.4066 1.3968 1.405 1.4093 1.5016 1.3987 1.4174 1.1074 1.1121 1.3993 1.0927 1.3899 1.0945 1.3997 1.0886 1.3857 1.088 1.3972 1.0885 1.4058 1.0862 1.089 1.0901 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 5 7 16 6 6 8 1 1 1 6 6 10 4 4 4 5 5 27 1 1 1 2 2 13 4 4 4 11 11 29 4 4 4 12 12 31 2 2 2 5 5 33 8 8 8 12 12 35 9 9 9 11 11 37 7 7 15 7 7 16 13 13 17 3 3 14 3 3 3 15 15 39 13 13 22 14 14 23 15 15 24 16 16 25 18 18 24 19 19 25 20 20 22 21 21 23 1 2 3 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 7 10 17 8 9 9 6 10 26 10 26 26 5 27 28 27 28 28 2 13 14 13 14 14 11 29 30 29 30 30 12 31 32 31 32 32 5 33 34 33 34 34 12 35 36 35 36 36 11 37 38 37 38 38 15 18 18 16 19 19 17 20 20 14 21 21 15 39 40 39 40 40 22 41 41 23 42 42 24 43 43 25 44 44 24 45 45 25 46 46 22 47 47 23 48 48 110.9305 109.7917 121.0157 112.2974 112.3499 105.0593 106.7063 104.5371 104.6371 113.9251 112.4813 113.5084 107.2259 110.6185 114.2609 109.2861 109.5859 105.8105 105.4345 108.7719 110.6605 110.0171 108.2318 113.4228 108.2162 106.339 112.2232 110.7173 112.3074 106.8855 108.2285 112.2128 106.4281 112.1376 110.6829 107.0119 104.5082 107.9563 104.9371 113.4793 114.4932 110.6907 105.8316 111.1076 111.0976 111.5131 110.9899 106.3883 105.8852 111.1196 111.0723 110.9898 111.4808 106.3795 118.681 121.1834 120.1286 123.923 118.4326 117.6413 118.9822 119.7707 121.2471 128.5802 110.1041 121.3054 111.6079 100.0953 108.6838 113.7318 112.204 109.8063 119.9104 119.4209 120.6683 121.5819 118.2978 120.1153 119.9285 120.2307 119.8396 119.3761 118.718 121.9058 120.05 119.841 120.1086 119.8254 120.3231 119.851 120.2096 119.7552 120.0345 120.2699 119.9706 119.7595 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 7 7 7 5 5 5 10 10 10 7 7 7 17 17 16 16 16 8 8 8 9 9 9 6 6 6 9 9 9 6 6 6 8 8 8 1 1 1 10 10 10 26 26 26 1 1 1 6 6 6 26 26 26 1 1 2 2 14 14 1 1 2 2 13 13 4 4 4 29 29 29 30 30 30 4 4 4 31 31 31 32 32 32 8 8 8 35 35 35 36 36 36 7 7 18 18 7 7 15 15 7 7 19 19 7 7 16 16 13 13 13 20 20 20 13 13 17 17 3 3 14 14 13 13 41 41 14 14 42 42 15 15 43 43 16 16 44 44 18 18 45 45 19 19 46 46 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 15 16 16 16 16 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 5 5 5 7 7 7 7 7 7 10 10 10 16 16 17 17 17 6 6 6 6 6 6 8 8 8 8 8 8 9 9 9 9 9 9 6 6 6 6 6 6 6 6 6 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 14 14 14 14 14 14 11 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 15 15 15 15 18 18 18 18 16 16 16 16 19 19 19 19 17 17 17 17 17 17 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 24 24 24 24 25 25 25 25 6 10 26 2 13 14 1 13 14 5 33 34 14 21 15 39 40 5 27 28 5 27 28 11 29 30 11 29 30 12 31 32 12 31 32 4 27 28 4 27 28 4 27 28 2 33 34 2 33 34 2 33 34 15 18 15 18 15 18 16 19 16 19 16 19 12 35 36 12 35 36 12 35 36 11 37 38 11 37 38 11 37 38 9 37 38 9 37 38 9 37 38 17 20 17 20 22 41 22 41 3 21 3 21 23 42 23 42 3 39 40 3 39 40 24 43 24 43 25 44 25 44 24 45 24 45 25 46 25 46 22 47 22 47 23 48 23 48 20 47 20 47 21 48 21 48 -113.5604 7.4535 127.0325 6.0427 -111.92 122.8496 -18.3431 98.779 -136.7885 22.7247 -98.3714 143.5385 8.241 -172.9326 -63.779 175.5437 60.4863 -152.149 -33.0634 86.2032 89.6721 -151.2423 -31.9758 -96.7293 144.2863 27.7511 25.6786 -93.3058 150.159 97.0126 -27.2531 -143.9889 -25.3614 -149.6271 93.6372 -172.3909 67.669 -47.8549 72.7832 -47.1569 -162.6808 -58.2026 -178.1426 66.3334 -17.9933 99.3679 -132.2276 98.1064 -144.5324 -16.1279 -131.4139 -14.0527 114.3518 173.2834 -7.673 58.2604 -122.6959 -63.1189 115.9247 171.9464 -7.3902 -72.987 107.6764 49.3879 -129.9487 -16.214 -137.4155 104.3487 99.9604 -21.2411 -139.4769 -140.6442 98.1544 -20.0814 15.4078 -105.2003 136.5836 139.7184 19.1103 -99.1058 -100.8621 138.5299 20.3137 0.4753 121.1677 -120.4361 121.4143 -117.8934 0.5029 -120.1575 0.5348 118.931 -0.5985 179.4071 -179.6525 0.3531 -179.5276 0.2381 -0.4977 179.268 -0.6651 -179.3753 178.6763 -0.0338 179.4229 0.2309 0.0443 -179.1477 72.0438 -175.6174 -50.2207 -107.9619 4.3769 129.7736 0.062 -179.5491 -179.9323 0.4566 -178.9341 0.9449 -0.0078 179.8712 0.2275 -179.9892 -179.5353 0.248 -0.013 -179.7561 179.1646 -0.5785 -0.3322 179.9752 179.2804 -0.4122 0.0405 -179.9884 -179.8345 0.1366 0.1881 179.8798 -179.5947 0.097 -0.0305 179.9983 179.7138 -0.2574 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 288 288 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= 19306 NPrTT= 98497 LenC2= 16637 LenP2D= 51818. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 296 RedAO= T EigKep= 4.99D-04 NBF= 296 NBsUse= 296 1.00D-06 EigRej= -1.00D+00 NBFU= 296 Using GEDIIS/GDIIS optimizer. local minimum Step number 13 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00030 0.00291 0.00450 0.00551 0.00759 0.00832 0.01127 0.01185 0.01351 0.01469 0.01578 0.01725 0.01985 0.02024 0.02057 0.02092 0.02099 0.02105 0.02108 0.02113 0.02116 0.02121 0.02122 0.02138 0.02173 0.02187 0.02215 0.03630 0.03710 0.04029 0.04194 0.04772 0.04871 0.05002 0.05155 0.05381 0.05449 0.05561 0.05785 0.05998 0.06126 0.06177 0.06367 0.06821 0.06971 0.07327 0.07611 0.08000 0.08468 0.08539 0.08765 0.09132 0.09482 0.09583 0.10849 0.11215 0.11462 0.11540 0.11957 0.12644 0.13378 0.14262 0.14420 0.15912 0.15939 0.15997 0.16000 0.16000 0.16001 0.16003 0.16007 0.16107 0.17094 0.18413 0.19319 0.20741 0.21731 0.21978 0.22008 0.22472 0.22531 0.22840 0.23604 0.24381 0.24961 0.25628 0.25935 0.26311 0.27004 0.27505 0.28661 0.29509 0.30832 0.31094 0.31387 0.32085 0.32345 0.32442 0.32598 0.32648 0.32717 0.32777 0.32910 0.33067 0.33217 0.33337 0.33392 0.33402 0.33468 0.33484 0.33608 0.33948 0.34162 0.34520 0.34801 0.34903 0.34935 0.34984 0.35009 0.35234 0.35282 0.35353 0.37069 0.37375 0.38066 0.38831 0.40949 0.41799 0.41955 0.43794 0.44330 0.45440 0.45860 0.45911 0.46291 0.46352 0.47743 0.49864 RFO step: Lambda=-1.23432579D-07. 1 2 3 0.00122980 0.00000125 0.00000000 0.00000204 0.00000183 0.00000183 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 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 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-0.00011 0.00003 2.82033 2.79260 2.83380 2.79976 2.65686 2.81068 2.80891 2.81787 2.82551 2.91430 2.91116 2.08834 2.08936 2.10676 2.90540 2.89419 2.95230 2.09334 2.08373 2.97656 2.08584 2.09019 2.09118 2.07789 2.95535 2.08618 2.08814 2.08612 2.08684 2.69068 2.66848 2.70255 2.68524 2.85445 2.67028 2.68383 2.08074 2.08683 2.67196 2.06634 2.65827 2.06507 2.67156 2.07232 2.65346 2.06817 2.66880 2.07064 2.67477 2.06910 2.07040 2.07060 1.90316 1.82749 2.10806 2.00136 1.98445 1.80382 1.90102 1.81398 1.87535 1.97559 1.93351 1.95715 1.91946 1.90486 1.98356 1.88437 1.89298 1.87575 1.81989 1.90613 1.92523 1.92667 1.89104 1.98748 1.85010 1.89101 1.93527 1.91499 1.98691 1.88372 1.86660 1.92965 1.89824 1.96817 1.91960 1.88089 1.79345 1.93026 1.88183 1.95747 1.96129 1.93348 1.81037 1.95770 1.92169 1.96430 1.93081 1.87928 1.82570 1.94605 1.93079 1.94041 1.94928 1.87293 2.08264 2.11236 2.08810 2.17368 2.05856 2.05092 2.08537 2.08481 2.11280 2.23557 1.95263 2.09496 1.95090 1.79935 1.89433 1.94419 1.94582 1.92358 2.10332 2.06872 2.11111 2.13708 2.04497 2.10083 2.10864 2.08060 2.09394 2.11380 2.04775 2.12163 2.09476 2.09185 2.09657 2.08202 2.09581 2.10533 2.08659 2.09641 2.10015 2.08759 2.08962 2.10597 -1.94005 0.17057 2.24767 0.24744 -1.81192 2.27438 -0.58829 1.45693 -2.63895 0.68995 -1.40230 2.76451 0.16811 -2.98146 -1.13262 3.06050 1.02054 -2.68719 -0.62303 1.47014 1.52552 -2.69351 -0.60034 -1.46974 2.75907 0.69483 0.69982 -1.35455 2.86439 1.58250 -0.56636 -2.62826 -0.59807 -2.74692 1.47436 -3.02163 1.18480 -0.84271 1.25313 -0.82362 -2.85114 -0.96251 -3.03926 1.21641 -0.52581 1.54749 -2.54389 1.53401 -2.67588 -0.48408 -2.54605 -0.47276 1.71905 3.02708 -0.12928 1.03595 -2.12040 -1.09554 2.03128 2.96453 -0.16885 -1.33669 1.81311 0.81433 -2.31905 -0.52465 -2.64902 1.54178 1.51367 -0.61070 -2.70309 -2.65661 1.50221 -0.59018 0.26945 -1.82943 2.37088 2.39422 0.29534 -1.78753 -1.78906 2.39525 0.31238 0.14944 2.25209 -1.93962 2.26940 -1.91115 0.18033 -1.91068 0.19197 2.28345 0.02045 3.14077 -3.10659 0.01373 3.13894 -0.01185 -0.01746 3.11493 0.00381 -3.12923 3.13722 0.00418 3.13189 0.01669 -0.00207 -3.11727 1.23451 -3.04602 -0.88923 -1.88546 0.11720 2.27398 0.00063 -3.13636 3.12061 -0.01638 -3.13803 0.00880 -0.00368 -3.14005 0.00673 -3.13930 -3.12544 0.01172 -0.00065 -3.13433 3.11373 -0.01995 -0.01137 3.13826 3.12559 -0.00797 0.00088 -3.14090 3.13702 -0.00476 0.00770 3.14123 -3.12945 0.00408 0.00128 -3.14012 3.13491 -0.00649 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000098 0.000013 0.007651 0.001230 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.203832e-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 1 1 2 2 3 3 4 4 4 5 5 5 6 6 7 7 8 8 8 9 9 9 10 10 11 11 11 12 12 13 13 14 14 15 15 16 17 17 18 18 19 19 20 20 21 21 22 22 23 23 24 25 5 7 7 10 16 17 6 8 9 6 10 26 27 28 13 14 11 29 30 12 31 32 33 34 12 35 36 37 38 15 18 16 19 17 20 21 39 40 22 41 23 42 24 43 25 44 24 45 25 46 47 48 1.4924 1.4779 1.4994 1.4815 1.4061 1.4874 1.4865 1.4912 1.4952 1.5421 1.5406 1.1051 1.1056 1.1148 1.5374 1.5317 1.5623 1.1077 1.1027 1.575 1.1038 1.1061 1.1066 1.0996 1.564 1.104 1.105 1.1039 1.1043 1.4238 1.4121 1.4301 1.4209 1.5105 1.413 1.4202 1.1011 1.1043 1.4139 1.0935 1.4067 1.0928 1.4137 1.0966 1.4042 1.0944 1.4123 1.0957 1.4154 1.0949 1.0956 1.0957 -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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 5 7 16 6 6 8 1 1 1 6 6 10 4 4 4 5 5 27 1 1 1 2 2 13 4 4 4 11 11 29 4 4 4 12 12 31 2 2 2 5 5 33 8 8 8 12 12 35 9 9 9 11 11 37 7 7 15 7 7 16 13 13 17 3 3 14 3 3 3 15 15 39 13 13 22 14 14 23 15 15 24 16 16 25 18 18 24 19 19 25 20 20 22 21 21 23 1 2 3 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 7 10 17 8 9 9 6 10 26 10 26 26 5 27 28 27 28 28 2 13 14 13 14 14 11 29 30 29 30 30 12 31 32 31 32 32 5 33 34 33 34 34 12 35 36 35 36 36 11 37 38 37 38 38 15 18 18 16 19 19 17 20 20 14 21 21 15 39 40 39 40 40 22 41 41 23 42 42 24 43 43 25 44 44 24 45 45 25 46 46 22 47 47 23 48 48 109.0382 104.7174 120.756 114.6728 113.6986 103.3501 108.9188 103.9387 107.4582 113.1926 110.7793 112.1289 109.9736 109.1341 113.6473 107.9677 108.4608 107.4831 104.2751 109.2101 110.3005 110.3893 108.34 113.89 106.0126 108.3482 110.8791 109.7177 113.8381 107.9295 106.9374 110.5663 108.7575 112.7751 109.9813 107.7718 102.7596 110.5929 107.828 112.1623 112.3605 110.7792 103.737 112.1603 110.1173 112.5281 110.6239 107.6812 104.6052 111.4868 110.6402 111.1632 111.6925 107.3171 119.3208 121.0344 119.6396 124.5486 117.9431 117.5069 119.4808 119.4507 121.0567 128.0837 111.8822 120.0326 111.7609 103.101 108.5412 111.3927 111.4896 110.2195 120.5104 118.5289 120.9586 122.4471 117.1672 120.3684 120.8171 119.2076 119.9748 121.1149 117.3258 121.5586 120.0218 119.8524 120.1254 119.2914 120.0785 120.6285 119.5516 120.1155 120.3313 119.6067 119.725 120.6683 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 7 7 7 5 5 5 10 10 10 7 7 7 17 17 16 16 16 8 8 8 9 9 9 6 6 6 9 9 9 6 6 6 8 8 8 1 1 1 10 10 10 26 26 26 1 1 1 6 6 6 26 26 26 1 1 2 2 14 14 1 1 2 2 13 13 4 4 4 29 29 29 30 30 30 4 4 4 31 31 31 32 32 32 8 8 8 35 35 35 36 36 36 7 7 18 18 7 7 15 15 7 7 19 19 7 7 16 16 13 13 13 20 20 20 13 13 17 17 3 3 14 14 13 13 41 41 14 14 42 42 15 15 43 43 16 16 44 44 18 18 45 45 19 19 46 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 15 16 16 16 16 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 5 5 5 7 7 7 7 7 7 10 10 10 16 16 17 17 17 6 6 6 6 6 6 8 8 8 8 8 8 9 9 9 9 9 9 6 6 6 6 6 6 6 6 6 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 14 14 14 14 14 14 11 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 15 15 15 15 18 18 18 18 16 16 16 16 19 19 19 19 17 17 17 17 17 17 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 24 24 24 24 25 25 25 6 10 26 2 13 14 1 13 14 5 33 34 14 21 15 39 40 5 27 28 5 27 28 11 29 30 11 29 30 12 31 32 12 31 32 4 27 28 4 27 28 4 27 28 2 33 34 2 33 34 2 33 34 15 18 15 18 15 18 16 19 16 19 16 19 12 35 36 12 35 36 12 35 36 11 37 38 11 37 38 11 37 38 9 37 38 9 37 38 9 37 38 17 20 17 20 22 41 22 41 3 21 3 21 23 42 23 42 3 39 40 3 39 40 24 43 24 43 25 44 25 44 24 45 24 45 25 46 25 46 22 47 22 47 23 48 23 48 20 47 20 47 21 48 21 -111.1844 9.7469 128.754 14.1908 -103.8012 130.3141 -33.7035 83.476 -151.1872 39.5111 -80.3745 158.3645 9.7653 -170.6984 -65.0144 175.2406 58.347 -153.9458 -35.6831 84.2547 87.4252 -154.3121 -34.3743 -84.2336 158.0573 39.7867 40.0719 -77.6373 164.0921 90.595 -32.5307 -150.6761 -34.3442 -157.4699 84.3847 -173.1404 67.8796 -48.3023 71.7801 -47.1999 -163.3818 -55.1541 -174.1341 69.684 -30.0966 88.696 -145.7286 87.923 -153.2844 -27.7091 -145.8576 -27.065 98.5103 173.439 -7.3885 59.3549 -121.4726 -62.7703 116.4022 169.8186 -9.738 -76.6281 103.8153 46.6197 -132.9369 -29.9442 -151.6422 88.4611 86.8477 -34.8503 -154.747 -152.0962 86.2058 -33.6909 15.5839 -104.6493 136.0029 137.3284 17.0952 -102.2526 -102.3469 137.4199 18.0721 8.4089 128.8579 -111.3063 129.8609 -109.6901 10.1457 -109.6461 10.803 130.6387 1.2147 179.9767 -177.9695 0.7925 179.828 -0.7034 -1.002 178.4666 0.1822 -179.3207 179.7406 0.2377 179.4688 0.9807 -0.1194 -178.6076 70.7415 -174.5186 -50.935 -108.0001 6.7397 130.3234 0.0324 -179.7019 178.7744 -0.9598 -179.7855 0.516 -0.2071 -179.9056 0.3806 -179.8721 -179.0749 0.6723 -0.0363 -179.588 178.4047 -1.147 -0.6536 179.8072 179.0786 -0.4606 0.0468 -179.9559 179.7324 -0.2703 0.4475 179.9857 -179.2991 0.2391 0.0744 -179.9228 179.6236 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 314.2295999999998 AuxInfo=1/0/N:24,22,23,25,11,12,20,18,19,21,8,9,6,17,10,15,5,13,14,16,7,4,3,2,1/E:(5,6)(11,12)/CRV:1.3,2.3,3.3,4.3,7.3,8.3,9.3,10.3,16.3,18.3,19.3,20.3/rA:48OOONCCCCCCCCC3C3C3C3CC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s1;s4s5;s1s2;s4;s4;s2s5;s8;s9s11;s7;s7;s13;s3s14;s3s15;s13;s14;s15;s16;s18;s19;s20s22;s21s23;s5;s6;s6;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s17;s17;s18;s19;s20;s21;s22;s23;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.306060 0.000000 4.506096 3.389156 0.000000 3.698847 4.204648 7.351099 0.000000 1.454553 2.359140 5.397122 2.442352 0.000000 2.402107 3.295181 6.151528 1.494995 1.538707 0.000000 1.449028 1.449287 3.105788 4.621953 2.391921 3.380557 0.000000 4.861015 5.102333 8.048989 1.501579 3.748752 2.488615 5.634159 0.000000 4.390785 5.375481 8.506865 1.502175 3.229049 2.489875 5.569265 2.383985 0.000000 2.366073 1.446222 4.827332 3.099647 1.536443 2.577943 2.368840 4.180535 4.188409 0.000000 5.687827 6.379830 9.209356 2.467887 4.713434 3.324498 6.674829 1.544568 2.461687 5.471319 0.000000 5.440027 6.526172 9.475964 2.468909 4.461377 3.329173 6.643997 2.460473 1.544999 5.477157 1.539695 0.000000 2.413400 2.432236 3.114637 5.788869 3.378342 4.651405 1.519211 6.952068 6.556484 3.244839 7.974051 7.758844 0.000000 2.429305 2.393377 2.503014 5.343830 3.485628 3.965186 1.504485 6.070194 6.385652 3.540433 7.027252 7.210834 2.527571 0.000000 3.721055 2.974412 2.443618 6.878894 4.555330 5.802285 2.517442 7.953615 7.769378 4.033325 9.095522 8.995997 1.406559 3.112089 0.000000 3.763868 3.135835 1.373014 6.586324 4.762209 5.272520 2.568409 7.208818 7.715042 4.508784 8.241451 8.537468 3.090809 1.404977 3.040163 0.000000 4.290837 2.839383 1.452618 7.033397 4.969428 5.994784 2.863343 7.885817 8.145459 4.153825 9.142659 9.292211 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AuxInfo=1/0/N:24,22,23,25,11,12,20,18,19,21,8,9,6,17,10,15,5,13,14,16,7,4,3,2,1/E:(5,6)(11,12)/CRV:1.3,2.3,3.3,4.3,7.3,8.3,9.3,10.3,16.3,18.3,19.3,20.3/rA:48OOONCCCCCCCCC3C3C3C3CC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s1;s4s5;s1s2;s4;s4;s2s5;s8;s9s11;s7;s7;s13;s3s14;s3s15;s13;s14;s15;s16;s18;s19;s20s22;s21s23;s5;s6;s6;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s17;s17;s18;s19;s20;s21;s22;s23;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.350583 0.000000 4.591407 3.527303 0.000000 3.779113 4.106484 7.482090 0.000000 1.492449 2.361463 5.507676 2.480691 0.000000 2.469402 3.174090 6.285871 1.486490 1.542112 0.000000 1.477879 1.499431 3.169806 4.663613 2.418778 3.417025 0.000000 4.952621 4.976513 8.213208 1.491170 3.796379 2.506757 5.689381 0.000000 4.481355 5.316305 8.646312 1.495196 3.260508 2.496377 5.630429 2.342824 0.000000 2.389249 1.481525 4.922769 3.126897 1.540585 2.573474 2.360495 4.234566 4.194543 0.000000 5.586009 6.116656 9.178129 2.439217 4.625703 3.183904 6.551218 1.562335 2.483744 5.432160 0.000000 5.422156 6.381963 9.541326 2.467421 4.426338 3.267309 6.618216 2.459193 1.574954 5.469170 1.564041 0.000000 2.458254 2.493645 3.153934 5.768665 3.343524 4.660232 1.537425 6.945147 6.572324 3.078290 7.843464 7.721761 0.000000 2.469972 2.457546 2.550088 5.507316 3.592621 4.124866 1.531652 6.276786 6.547469 3.657410 6.992746 7.270989 2.572341 0.000000 3.786121 3.056020 2.481897 6.842627 4.539774 5.805615 2.556349 7.922847 7.769936 3.884543 8.952887 8.952831 1.423833 3.172100 0.000000 3.830954 3.249483 1.406060 6.768793 4.890539 5.449178 2.622158 7.441585 7.894954 4.650257 8.237110 8.625759 3.143579 1.430139 3.106299 0.000000 4.377059 2.954958 1.487376 7.052878 5.025449 6.032313 2.920329 7.904888 8.192855 4.147440 9.023297 9.280085 2.534924 3.059438 1.510517 2.515599 0.000000 2.763033 3.603755 4.430917 6.071854 3.613213 5.041456 2.568296 7.405331 6.574459 3.713827 8.161779 7.767749 1.412080 3.641359 2.451509 4.351093 3.830448 0.000000 2.722611 3.402906 3.785098 5.384656 3.844567 3.925817 2.530743 6.000905 6.314324 4.353777 6.425768 6.750271 3.729445 1.420927 4.533315 2.437503 4.468617 4.513628 0.000000 4.902843 4.374025 3.492284 7.973756 5.627271 7.006749 3.854195 9.138671 8.781180 4.982911 10.169508 10.043614 2.449972 4.486618 1.413027 4.306480 2.545688 2.816970 5.796015 0.000000 4.919592 4.516135 2.341430 7.701775 6.025153 6.346117 3.906693 8.207068 8.829407 5.917960 8.860935 9.370146 4.496394 2.468841 4.430558 1.420160 3.736748 5.599693 2.797354 5.505759 0.000000 4.173469 4.776032 5.067580 7.328108 4.917783 6.394082 3.869123 8.697678 7.749919 4.855213 9.485513 9.009793 2.453670 4.835344 2.834221 5.278464 4.344426 1.413935 5.787068 2.441821 6.486539 0.000000 4.118630 4.629043 4.231976 6.516777 5.211337 5.098712 3.850214 6.926094 7.446836 5.686025 7.207816 7.677131 4.925796 2.478457 5.527453 2.837347 5.257438 5.727368 1.406722 6.735716 2.436960 6.906221 0.000000 5.066260 5.090444 4.690119 8.191620 5.790394 7.264701 4.374814 9.488962 8.777904 5.395775 10.413795 10.075233 2.837453 5.183640 2.458049 5.265045 3.846559 2.447824 6.338217 1.413718 6.451360 1.412259 7.352992 0.000000 5.043487 5.085666 3.662306 7.602142 6.166317 6.209665 4.391204 7.988659 8.643322 6.358585 8.413222 8.960823 5.236825 2.861777 5.481982 2.459579 4.957024 6.190717 2.435247 6.608188 1.404171 7.210898 1.415384 7.399502 0.000000 2.106733 3.286548 6.323734 2.707936 1.105119 2.192853 3.197644 4.179116 2.985695 2.208472 4.867221 4.311340 3.747521 4.476914 5.004085 5.775944 5.728829 3.609043 4.712223 5.892043 6.942854 4.773512 6.084306 5.802235 7.081311 0.000000 2.753924 2.847182 5.765797 2.123548 2.156946 1.105619 3.290102 2.595282 3.397760 2.699473 3.416018 3.942978 4.715996 3.690279 5.696979 4.890107 5.650674 5.377165 3.467706 7.007240 5.679416 6.754488 4.515591 7.468093 5.533030 3.084197 0.000000 2.604798 3.942016 6.690257 2.186746 2.170182 1.114815 3.802150 3.022527 2.652090 3.500355 3.146128 3.036415 5.031367 4.299640 6.287929 5.691408 6.610921 5.249235 3.776102 7.462037 6.446898 6.618067 4.842677 7.611022 6.103633 2.580369 1.790471 0.000000 5.778594 5.571502 8.912257 2.119101 4.483160 3.408557 6.444432 1.107724 2.709545 4.688056 2.199029 2.923326 7.602683 7.144783 8.506427 8.258347 8.471300 8.049315 6.993629 9.668256 9.083749 9.271659 7.948601 10.017404 8.953645 4.746033 3.534417 4.026126 0.000000 4.926493 4.606729 7.634107 2.147449 3.938963 2.649656 5.426348 1.102683 3.321295 4.163427 2.247069 3.419876 6.782553 5.818865 7.641508 6.860497 7.427783 7.437568 5.551640 8.931151 7.534633 8.760253 6.365946 9.435093 7.324363 4.574534 2.258237 3.251932 1.787459 0.000000 4.008700 5.242550 8.428549 2.147904 2.953429 2.588666 5.297423 3.302066 1.103790 4.115287 3.366804 2.246056 6.082095 6.289991 7.363320 7.678877 7.969129 5.882574 6.077921 8.282590 8.654031 7.007187 7.268255 8.133045 8.485721 2.392690 3.657829 2.526009 3.769531 4.163339 0.000000 5.270808 5.861353 9.307110 2.126638 3.921762 3.380776 6.326957 2.779094 1.106066 4.585274 3.090929 2.212329 7.144933 7.368146 8.270439 8.673353 8.709600 7.107239 7.267366 9.203466 9.681991 8.179875 8.441297 9.167452 9.588468 3.516585 4.223603 3.710535 2.693793 3.817465 1.785221 0.000000 2.907188 2.138373 5.144429 3.894708 2.209990 3.497944 2.782770 5.103608 4.735727 1.106563 6.298798 6.153033 2.917545 4.240838 3.600167 5.110720 4.118158 3.332810 5.109660 4.451972 6.472057 4.243111 6.467969 4.729771 7.055694 2.422209 3.776770 4.347542 5.427633 5.144955 4.517793 4.960542 0.000000 3.307856 2.097995 5.566891 2.767231 2.207142 2.660191 3.295058 3.622609 3.999717 1.099607 5.006074 5.229089 4.115907 4.394382 4.769717 5.311576 4.792853 4.805099 4.986080 5.872961 6.497024 5.904199 6.231092 6.370328 6.897656 2.834049 2.638637 3.744620 3.903076 3.498557 4.202656 4.249776 1.815755 0.000000 6.674558 7.068129 10.124546 3.375111 5.679944 4.249549 7.592155 2.227276 3.322479 6.380803 1.103956 2.233387 8.898061 7.995361 9.969220 9.193496 9.972189 9.243329 7.408714 11.195852 9.764943 10.559132 8.106349 11.468326 9.283569 5.905688 4.388600 4.244623 2.432486 2.793539 4.275823 3.674434 7.235357 5.841869 0.000000 5.378921 6.044175 8.818925 2.931056 4.684415 3.160111 6.324689 2.202140 3.158547 5.596505 1.104984 2.210135 7.703294 6.541567 8.821852 7.763179 8.840374 8.075876 5.793468 10.087883 8.243447 9.447832 6.424770 10.373810 7.660137 5.066507 3.207003 2.873863 3.079843 2.460714 3.821381 3.974453 6.549927 5.297050 1.783452 0.000000 5.314577 6.626003 9.562035 3.110614 4.577803 3.464718 6.619381 3.281636 2.229980 5.832584 2.216204 1.103927 7.711252 7.161392 9.015613 8.549182 9.418694 7.663053 6.487548 10.091662 9.212917 8.911736 7.339872 10.052627 8.689995 4.433102 4.173159 2.874385 3.930597 4.089079 2.425737 3.043821 6.521526 5.776608 2.915116 2.359810 0.000000 6.437237 7.353942 10.590561 3.316570 5.372129 4.304712 7.641900 3.158876 2.219491 6.341852 2.223184 1.104311 8.684652 8.352944 9.911089 9.707070 10.268099 8.662538 7.853098 10.957125 10.469220 9.848526 8.775230 10.934688 10.062101 5.134770 4.986256 4.123609 3.285397 4.181759 2.875673 2.364705 6.941437 6.029930 2.402017 3.013470 1.778735 0.000000 5.454339 3.935227 2.041351 8.020847 6.043913 7.070571 4.010680 8.843432 9.176543 5.048113 10.022165 10.302250 3.456048 4.107650 2.169650 3.350324 1.101084 4.619715 5.497740 2.650834 4.366402 4.862638 6.172536 4.061501 5.693859 6.704118 6.671063 7.689644 9.344555 8.339374 8.969293 9.632902 4.897531 5.610584 10.945110 9.867525 10.478972 11.270936 0.000000 4.149106 2.237890 2.115737 6.296023 4.514402 5.399576 2.745752 7.052160 7.527195 3.443875 8.259414 8.611490 2.798055 3.054942 2.173305 2.787388 1.104295 4.157086 4.399498 3.334912 4.028757 4.865875 5.276498 4.540237 5.121685 5.302760 4.943625 6.107967 7.555219 6.534591 7.429268 7.996264 3.543432 3.911133 9.159976 8.138289 8.851852 9.575933 1.808961 0.000000 2.336217 3.845472 5.158826 5.542629 3.172085 4.517299 2.750204 6.919822 5.859505 3.708970 7.515055 6.986643 2.159749 3.832022 3.434067 4.810524 4.692818 1.093461 4.391571 3.910180 5.978671 2.187586 5.647486 3.444699 6.339498 2.981110 5.021146 4.560047 7.607173 7.068201 5.068605 6.446238 3.467995 4.786345 8.607286 7.424914 6.795030 7.861568 5.574725 4.883128 0.000000 2.238925 3.513267 4.684523 4.631400 3.249751 3.158413 2.665033 5.306576 5.409510 4.106946 5.583015 5.780146 3.938343 2.152018 4.996085 3.417378 5.141739 4.481097 1.092790 6.232271 3.889817 5.835290 2.174257 6.595875 3.430881 4.023666 2.905659 2.804758 6.339533 5.010949 5.130829 6.410032 4.906224 4.724638 6.599966 4.956495 5.449549 6.877467 6.219826 4.974757 4.107096 0.000000 5.889972 5.079784 3.677413 8.848183 6.573281 7.911634 4.725596 9.948807 9.727581 5.782471 11.046754 10.998123 3.440936 5.198722 2.170610 4.754144 2.748190 3.913545 6.552946 1.096631 5.837572 3.436757 7.377432 2.179528 7.063792 6.890328 7.824621 8.420038 10.438640 9.672894 9.282257 10.117657 5.248190 6.576512 12.048678 10.965783 11.086632 11.912426 2.391528 3.604825 5.006662 7.096299 0.000000 5.903627 5.276609 2.469102 8.672848 6.981521 7.354970 4.773125 9.148989 9.843436 6.726621 9.861767 10.414257 5.163944 3.441924 4.817112 2.154443 3.946703 6.293763 3.891269 5.735553 1.094436 7.023013 3.441139 6.784459 2.185884 7.896428 6.655682 7.510595 9.984153 8.428305 9.683546 10.663609 7.205936 7.274710 10.741171 9.255236 10.286618 11.509545 4.314558 4.354266 6.795486 4.983533 5.868686 0.000000 4.783346 5.684434 6.124646 7.787195 5.463495 6.923025 4.744595 9.214173 8.013535 5.581726 9.900678 9.264278 3.443521 5.726394 3.929935 6.258478 5.440050 2.177666 6.537089 3.437185 7.416197 1.095736 7.651598 2.179091 8.044112 5.118847 7.414811 7.049718 9.772861 9.386498 7.169091 8.403822 4.926472 6.621867 10.973910 9.895462 9.107122 10.038577 5.940011 5.942454 2.521908 6.465562 4.345593 7.979382 0.000000 4.695284 5.464650 5.326219 6.734145 5.708841 5.363217 4.703568 7.021803 7.545465 6.376740 7.070940 7.556963 5.833497 3.463294 6.546763 3.932195 6.336139 6.506476 2.172931 7.742587 3.433815 7.714555 1.094922 8.271742 2.186607 6.525294 4.822625 4.918213 8.088576 6.498218 7.387605 8.592743 7.216736 6.864995 7.914273 6.176648 7.112933 8.629749 7.264089 6.314042 6.279556 2.508026 8.423348 4.357104 8.376180 0.000000 6.128763 6.149291 5.563053 9.190726 6.816809 8.311425 5.470388 10.511137 9.717973 6.402716 11.440264 11.045540 3.933046 6.245151 3.448565 6.238170 4.724347 3.442832 7.391504 2.180186 7.361622 2.181182 8.360470 1.095600 8.344019 6.749597 8.545553 8.651110 11.003259 10.484674 9.040188 10.054388 5.658425 7.348459 12.491803 11.426887 11.020222 11.871557 4.747438 5.462318 4.355550 7.657639 2.511339 7.603307 2.515483 9.275305 0.000000 6.100283 6.147149 4.508744 8.528574 7.212857 7.157052 5.486850 8.809889 9.557975 7.425838 9.145695 9.761692 6.301072 3.957432 6.479384 3.447770 5.887347 7.228135 3.434372 7.545423 2.167495 8.200838 2.187685 8.348214 1.095710 8.128056 6.443965 6.990933 9.785885 8.102595 9.427768 10.526744 8.142198 7.922054 9.960302 8.321212 9.449619 10.853996 6.527562 6.081044 7.369264 4.346875 7.929633 2.520336 9.013156 2.532105 9.251622 0.000000 0.3399178 0.1435744 0.1146787 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= 283 284 284 284 284 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 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= 19306 NPrTT= 98497 LenC2= 16577 LenP2D= 51550. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 296 RedAO= T EigKep= 5.35D-04 NBF= 296 NBsUse= 296 1.00D-06 EigRej= -1.00D+00 NBFU= 296 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= 283 283 283 284 284 MxSgAt= 48 MxSgA2= 48. 1 Closed 1 0 1 -1092.60885238967 -1092.71625140067 -0.107399010999 -1092.92326427872 -0.207012878047 -1092.93697808169 -0.013713802970 -1092.96253690822 -0.025558826531 -1092.96373306305 -0.001196154833 -1092.96378633414 -0.000053271088 -1092.96380117062 -0.000014836478 -1092.96399827716 -0.000197106539 -1092.96401208062 -0.000013803463 -1092.96400790074 0.000004179884 -1092.96401285853 -0.000004957791 -1092.96401296871 -0.000000110183 -1092.96401296942 -0.000000000707 -1092.96401296951 -0.000000000092 -1092.96401296955 -0.000000000041 -1092.96401297 16 1.088571325789e+03 -7.010438107247e+03 2.597531337301e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 285046 IEndB= 285046 NGot= 402653184 MDV= 402472691 LenX= 402472691 LenY= 402384634 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. -1.30856733e+00 5.00463566e-01 -2.05684415e-03 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 8 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.009017185 -0.000043405 -0.016970661 0.007175892 -0.016658927 0.017886066 0.011821282 -0.002647270 0.004362800 0.005884051 -0.016399636 -0.014724540 -0.007882457 -0.002124725 -0.005758104 -0.003201669 0.005217895 0.008325884 0.002941923 0.009060001 -0.008682971 -0.001609641 0.007042549 0.016156328 -0.000470126 0.010995087 0.013773182 -0.005898517 0.005859814 0.011181317 -0.005090252 -0.010644610 -0.000664387 -0.006118144 0.002280631 -0.008968821 -0.002978140 -0.002825378 -0.001440431 -0.002879108 -0.001714236 -0.005633400 0.004278432 -0.003283402 0.010342371 0.010352253 -0.014998318 -0.004214530 0.005852065 0.002496181 0.017796526 -0.008277550 0.001429843 -0.006940485 -0.009257567 0.003066781 -0.002313549 0.004104822 0.000668024 0.001874363 -0.002863119 0.002993619 0.000044630 -0.002212359 0.006644905 -0.005588606 -0.002694041 -0.007267042 -0.005103227 0.008779685 0.008460348 -0.000831224 0.000648950 -0.012104017 -0.006133147 -0.005782231 -0.003096327 0.006177501 -0.001313706 0.005882718 0.002141477 -0.001328235 0.002446798 -0.002633575 -0.002080503 -0.003035231 -0.002215708 0.002098288 0.003153648 -0.000099693 0.003310065 -0.000899304 0.001654905 -0.001373830 -0.000670761 -0.003540232 -0.005484516 0.004966085 0.000464328 -0.005839173 0.005136111 -0.002482373 -0.001242319 -0.000745668 0.001218893 0.001150748 -0.000698487 -0.001228171 0.000993088 -0.000491733 -0.001389520 -0.001202752 0.001506934 0.000127144 -0.004682755 0.008259570 -0.000149994 0.004112537 0.002892332 -0.002797042 -0.000256908 -0.001181353 0.000137915 0.002181014 0.000730573 0.000206327 0.003723574 -0.000846193 0.003331040 0.003239785 0.000295114 0.002099924 -0.000685565 0.003884136 -0.003022608 -0.003710753 -0.002958128 -0.003914109 0.003069602 0.003638542 -0.000639047 0.001680698 -0.003674094 -0.001222767 0.017886066 0.006140181 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1092.98151615160 -1092.98150401109 0.000012140506 -1092.98150443506 -0.000000423970 -1092.98177089121 -0.000266456152 -1092.98178069861 -0.000009807395 -1092.98177923555 0.000001463057 -1092.98178094563 -0.000001710075 -1092.98178095878 -0.000000013157 -1092.98178095932 -0.000000000535 -1092.98178095950 -0.000000000183 -1092.98178095946 0.000000000047 -1092.98178096 11 1.087512637580e+03 -6.965286219761e+03 2.575597826782e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 285046 IEndB= 285046 NGot= 402653184 MDV= 402472691 LenX= 402472691 LenY= 402384634 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. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.782017 -18.774543 -18.773660 -13.992934 -10.015317 -9.961351 -9.957786 -9.945614 -9.945093 -9.921433 -9.920247 -9.918864 -9.917551 -9.917076 -9.912795 -9.910458 -9.910122 -9.909667 -9.905613 -9.900366 -9.896558 -9.895772 -9.895277 -9.893882 -9.892582 -0.986943 -0.955256 -0.898622 -0.849295 -0.786913 -0.771292 -0.732889 -0.707676 -0.699050 -0.678054 -0.667067 -0.666577 -0.653731 -0.621580 -0.614542 -0.590169 -0.563827 -0.545227 -0.535095 -0.526878 -0.522547 -0.516981 -0.509527 -0.469481 -0.462162 -0.449299 -0.442770 -0.440364 -0.432138 -0.425832 -0.416839 -0.411904 -0.408488 -0.399347 -0.394247 -0.389836 -0.379430 -0.377322 -0.372367 -0.365729 -0.359169 -0.348460 -0.345514 -0.335983 -0.330244 -0.324376 -0.319683 -0.313566 -0.311979 -0.309939 -0.305525 -0.304136 -0.301237 -0.290318 -0.280512 -0.278688 -0.273305 -0.266422 -0.232159 -0.225470 -0.223934 -0.220334 -0.213823 -0.183947 -0.170931 -0.056306 -0.043096 -0.027331 -0.021375 0.038231 0.052784 0.063425 0.068456 0.085069 0.090001 0.091817 0.094559 0.099378 0.101026 0.106783 0.108583 0.113546 0.120824 0.124210 0.125517 0.129012 0.132377 0.142823 0.143289 0.146453 0.149745 0.154705 0.155999 0.159704 0.167237 0.172910 0.175324 0.179739 0.183562 0.194648 0.199088 0.202017 0.204550 0.207734 0.213396 0.220589 0.224166 0.229900 0.233899 0.246041 0.252063 0.255224 0.256120 0.260398 0.263376 0.269999 0.272838 0.276591 0.278562 0.283952 0.286367 0.292281 0.295469 0.298022 0.300412 0.302929 0.316032 0.319351 0.326948 0.334509 0.345322 0.347242 0.352239 0.353195 0.355690 0.359781 0.361104 0.364722 0.368929 0.375106 0.376822 0.381347 0.386018 0.390930 0.396978 0.401193 0.402452 0.408320 0.414766 0.417693 0.423892 0.428833 0.429719 0.434598 0.440532 0.445512 0.453038 0.456232 0.466801 0.475298 0.487908 0.493402 0.500978 0.510033 0.517160 0.529924 0.536360 0.545976 0.549579 0.558165 0.567827 0.578952 0.593911 0.602266 0.611730 0.618724 0.631432 0.633432 0.652152 0.668887 0.677175 0.691078 0.707147 0.718855 0.725722 0.753247 0.760638 0.792785 0.803725 0.813659 0.847509 0.856800 0.865712 0.884134 0.897836 0.903353 0.921433 0.923884 0.931706 0.941596 0.950523 0.960222 0.971003 0.980059 0.990422 0.993899 0.997800 1.007634 1.013594 1.021324 1.034022 1.044331 1.061177 1.065286 1.089241 1.106736 1.119292 1.121631 1.127887 1.144013 1.148671 1.155533 1.159140 1.163892 1.170587 1.183856 1.197673 1.223240 1.231208 1.240460 1.255888 1.257824 1.276439 1.294309 1.323854 1.348660 1.389083 1.411029 1.445644 1.490310 1.507762 1.528988 1.551803 1.758840 1.844705 1.890072 22.280050 22.408302 22.470721 22.504990 22.528892 22.577514 22.581163 22.586593 22.590103 22.596562 22.616343 22.622801 22.650573 22.666044 22.675552 22.684807 22.691827 22.707960 22.725001 22.790694 22.800464 31.535807 41.552708 41.583573 41.615752 29.115940 29.116631 29.116457 22.049505 15.959445 15.955915 15.958190 15.956788 15.957060 15.957074 15.958210 15.958144 15.953598 15.952605 15.953412 15.955244 15.955054 15.955892 15.954084 15.955859 15.958612 15.954113 15.958304 15.954094 15.955533 2.232591 2.520161 2.763270 1.670884 1.522581 1.546575 1.523954 1.576541 1.579336 1.627265 1.713437 1.681319 1.435954 1.577482 1.676041 1.721711 1.514264 1.560318 1.560757 1.466401 1.370806 1.578292 1.473248 1.378052 1.230550 1.083455 1.392291 1.361282 1.254210 1.142238 1.257061 1.300509 1.447405 1.351913 1.372413 1.381877 1.351826 1.303797 1.332310 1.316710 1.406983 1.218993 1.308878 1.364933 1.167514 1.524874 1.318131 1.362682 1.391736 1.489647 1.317104 1.486371 1.316009 1.663419 1.361535 2.020306 1.912052 1.636605 1.269957 1.501955 1.859137 2.229662 1.488292 1.744725 1.767965 1.578049 1.457647 1.497884 1.580579 2.174479 1.962636 1.494981 1.812236 1.429537 1.263084 1.508395 1.348543 1.431715 1.275100 1.311687 1.503655 1.437559 1.393539 1.383467 1.281919 1.371848 1.185445 1.329933 1.621761 1.276163 1.501618 1.334737 1.276731 1.608161 2.136029 1.338023 1.502085 1.615773 1.499542 1.568132 1.395149 1.497853 1.500539 1.633900 1.591918 1.585540 1.557212 1.350482 1.458877 1.267110 1.441068 1.309150 1.387017 1.323767 1.267034 1.641667 1.343627 1.497985 1.390069 1.252003 1.653565 1.520136 1.690485 1.352478 1.752880 1.702003 1.666737 1.692942 1.714511 1.655163 1.844390 1.950602 1.769026 1.703832 1.730379 1.572966 1.701345 1.700449 1.537203 1.915916 1.883733 2.137876 2.037290 1.898057 2.125041 1.853807 1.896764 2.046559 1.956027 2.218169 1.879120 1.998641 2.344738 2.003726 1.935443 1.749942 2.116736 2.111250 2.105453 2.185520 1.907984 2.083803 1.816829 2.218134 1.876260 2.100046 1.792607 1.671184 1.830495 1.894468 1.915081 1.857140 2.081507 2.021036 2.058689 2.894634 2.725416 2.817593 1.927820 2.011613 2.109259 2.369004 2.772741 2.438269 2.332138 2.263756 2.483896 2.434012 2.510494 2.605106 2.676515 2.722044 2.653164 2.872319 2.818118 2.765963 2.852512 2.883324 2.893996 2.893417 2.952262 2.921666 2.971528 2.924830 2.943459 2.932275 2.805182 2.957279 2.853359 2.848433 2.901378 2.851205 2.837313 2.874835 2.834938 2.631415 2.781616 2.797085 2.824955 2.675010 2.681065 2.773021 2.842116 2.838908 2.755323 2.851606 2.878596 2.861248 2.824055 2.845972 2.904309 2.923489 2.974370 3.052266 2.830098 2.931365 3.122689 3.156876 3.265522 2.976079 2.948021 3.301344 3.619452 5.289513 5.395721 5.427562 57.410945 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S 1.13240 0.85928 0.93953 0.95100 0.95830 1.32537 1.12221 0.19998 0.46164 0.37565 1.13249 0.85920 0.95140 0.93368 1.11423 1.21116 1.05883 0.32258 0.36918 0.29521 1.13235 0.85933 0.94623 0.90525 1.16702 1.10284 1.15331 0.36608 0.29420 0.33660 1.15946 0.83083 0.83650 0.74421 0.92598 0.99493 1.07209 0.09515 0.18379 0.24396 1.17452 0.81386 0.75135 0.54009 0.79380 0.92651 0.80768 0.03977 0.14083 0.06943 1.17434 0.81411 0.73424 0.63686 0.82110 0.90009 0.91128 0.03777 0.13884 0.19215 1.17461 0.81348 0.74418 0.68336 0.80448 0.93318 0.69867 -0.00753 0.07655 0.05065 1.17438 0.81417 0.73587 0.62678 0.87641 0.84562 0.89574 0.19461 0.14599 0.12942 1.17438 0.81416 0.73491 0.63502 0.84779 0.88440 0.88496 0.12503 0.13490 0.18691 1.17441 0.81405 0.74808 0.62833 0.79371 0.86962 0.92941 0.10018 0.16062 0.15838 1.17433 0.81427 0.72739 0.60898 0.89940 0.88115 0.86746 0.18941 0.14428 0.13470 1.17434 0.81427 0.72651 0.61285 0.89914 0.84095 0.90538 0.17605 0.08708 0.20579 1.17438 0.81376 0.75379 0.42336 0.86706 0.87208 0.85378 -0.06973 -0.03098 0.03848 1.17429 0.81385 0.74486 0.40265 0.88253 0.86464 0.86709 -0.10761 -0.04404 0.11496 1.17436 0.81384 0.75515 0.40299 0.87609 0.88317 0.83803 -0.09184 -0.00737 0.03424 1.17446 0.81379 0.77076 0.37141 0.85085 0.88006 0.79492 0.07269 -0.00567 0.11640 1.17436 0.81401 0.73802 0.73736 0.98617 0.75877 0.86398 0.23316 0.09622 0.12367 1.17438 0.81398 0.75330 0.55641 0.89958 0.87311 0.84234 0.18819 0.06244 0.20317 1.17439 0.81397 0.75409 0.56311 0.91094 0.88393 0.81554 0.21382 0.03796 0.17625 1.17440 0.81402 0.75411 0.54969 0.88666 0.88522 0.83902 0.19798 0.10093 0.21271 1.17434 0.81407 0.74986 0.54502 0.91400 0.87325 0.84131 0.17532 0.10349 0.16924 1.17441 0.81413 0.75480 0.53287 0.87033 0.89461 0.83939 0.03247 0.14301 0.17800 1.17437 0.81415 0.74932 0.53089 0.88908 0.89036 0.83974 0.06202 0.10031 0.21613 1.17442 0.81415 0.75553 0.53576 0.88190 0.89445 0.82751 0.10566 0.13688 0.11037 1.17442 0.81414 0.75586 0.53719 0.88815 0.89933 0.81488 0.02500 0.16061 0.15555 0.51754 0.26211 0.51326 0.25862 0.51291 0.27857 0.51657 0.27009 0.51675 0.24738 0.51752 0.27120 0.51732 0.25050 0.51479 0.26897 0.51060 0.23414 0.51411 0.26724 0.51597 0.25747 0.51588 0.25711 0.51504 0.26289 0.51638 0.26235 0.50698 0.23115 0.51180 0.21216 0.51225 0.22504 0.51591 0.24625 0.51168 0.23728 0.51584 0.25529 0.51634 0.25891 0.51576 0.25454 0.51618 0.25668 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 O O O N C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H -0.325370 -0.247966 -0.263198 -0.086913 -0.057837 -0.360768 0.028362 -0.438988 -0.422463 -0.376794 -0.441368 -0.442356 0.304023 0.286786 0.321339 0.160329 -0.525709 -0.366909 -0.343991 -0.414744 -0.359901 -0.234032 -0.266381 -0.236619 -0.225141 0.220343 0.228119 0.208512 0.213344 0.235873 0.211274 0.232173 0.216241 0.255252 0.218654 0.226557 0.227003 0.222067 0.221267 0.261862 0.276035 0.262701 0.237832 0.251033 0.228869 0.224752 0.229706 0.227135 0.00000 -1.19003736e+00 6.80366033e-01 6.37483379e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -3.0248 1.7293 0.1620 3.4880 -131.2719 -136.5851 -147.2559 5.9083 4.5726 1.8248 7.0991 1.7859 -8.8849 5.9083 4.5726 1.8248 2.2555 -2.2587 15.8736 50.9517 14.8282 25.5001 19.4990 -3.3516 -29.8151 11.5028 -8233.8777 -3176.0346 -1034.8622 -202.8476 161.5188 -289.1838 -172.0413 166.8466 -177.8369 -1854.8993 -1618.9606 -696.6691 -44.0638 -5.9976 -82.0043 0 -1092.981781 7.018E-9 2.925E-5 5.2779844,1.3277479,-6.6057324,4.3926941,3.3995813,1.3566908 C01 [X(C21H23N1O3)] -1.1900374 0.680366 0.0637483 @ 0.000029200 0.000012713 -0.000000331 0.000005656 -0.000056207 0.000070019 -0.000134483 -0.000069430 0.000029584 0.000052172 0.000050229 0.000059107 -0.000022725 0.000022487 0.000049731 0.000003490 -0.000019016 -0.000024215 0.000004090 -0.000055674 -0.000094388 -0.000038973 -0.000042241 -0.000011047 -0.000039378 0.000004637 -0.000012463 -0.000071609 0.000026143 -0.000025434 0.000000439 0.000062966 -0.000030867 0.000022292 -0.000057018 0.000005437 0.000017563 -0.000001945 0.000014253 -0.000009423 0.000043823 0.000041606 0.000002182 0.000002189 0.000007374 0.000074008 0.000094482 0.000030501 0.000044817 0.000010057 -0.000063186 -0.000004844 -0.000001049 -0.000010619 -0.000008720 -0.000039393 -0.000035657 0.000010644 -0.000000246 0.000009347 0.000021756 -0.000042231 -0.000041249 -0.000005477 0.000005846 -0.000006629 -0.000046384 0.000035028 -0.000009422 0.000001937 0.000000347 0.000006238 0.000042135 0.000013616 0.000039659 0.000017365 -0.000007515 -0.000005375 0.000000661 -0.000006487 0.000000887 -0.000009521 -0.000012412 -0.000001275 0.000008878 0.000009523 0.000002051 -0.000000249 0.000011263 0.000000773 0.000003460 -0.000001302 0.000012042 0.000012733 0.000011726 0.000006202 0.000003047 0.000018970 -0.000001582 0.000024844 -0.000001799 -0.000005233 0.000004816 -0.000026908 0.000002768 -0.000008709 -0.000006880 0.000004519 -0.000021632 0.000008126 -0.000007430 0.000003787 0.000006636 -0.000002808 -0.000000127 -0.000007707 -0.000004396 0.000005693 -0.000003073 0.000013130 -0.000000650 0.000002728 0.000004266 -0.000000330 0.000002492 0.000002316 0.000000852 -0.000000585 -0.000001652 0.000000469 0.000005014 -0.000002093 0.000002212 0.000003476 0.000003369 0.000004022 -0.000005030 -0.000004639 0.000003895 0.000002198 -0.000001026 -0.000005878 -0.000002566 -0.000012162 314.2295999999998 AuxInfo=1/0/N:24,22,23,25,11,12,20,18,19,21,8,9,6,17,10,15,5,13,14,16,7,4,3,2,1/E:(5,6)(11,12)/CRV:1.3,2.3,3.3,4.3,7.3,8.3,9.3,10.3,16.3,18.3,19.3,20.3/rA:48OOONCCCCCCCCC3C3C3C3CC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s1;s4s5;s1s2;s4;s4;s2s5;s8;s9s11;s7;s7;s13;s3s14;s3s15;s13;s14;s15;s16;s18;s19;s20s22;s21s23;s5;s6;s6;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s17;s17;s18;s19;s20;s21;s22;s23;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2070 CBGUSER 000217916 EM64L-G09RevD.01 29-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 138 C1[X(C21H23NO3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 314.2295999999998 0 1 AuxInfo=1/0/N:24,22,23,25,11,12,20,18,19,21,8,9,6,17,10,15,5,13,14,16,7,4,3,2,1/E:(5,6)(11,12)/CRV:1.3,2.3,3.3,4.3,7.3,8.3,9.3,10.3,16.3,18.3,19.3,20.3/rA:48OOONCCCCCCCCC3C3C3C3CC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s1;s4s5;s1s2;s4;s4;s2s5;s8;s9s11;s7;s7;s13;s3s14;s3s15;s13;s14;s15;s16;s18;s19;s20s22;s21s23;s5;s6;s6;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s17;s17;s18;s19;s20;s21;s22;s23;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-32447.inp" -scrdir="/scratch/" chk=000217916-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000217916 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 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000490 0.000102 0.056148 0.020190 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -1.486555e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2209.1939852823 296 692 296 90 90 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 0 314.2295999999998 AuxInfo=1/0/N:24,22,23,25,11,12,20,18,19,21,8,9,6,17,10,15,5,13,14,16,7,4,3,2,1/E:(5,6)(11,12)/CRV:1.3,2.3,3.3,4.3,7.3,8.3,9.3,10.3,16.3,18.3,19.3,20.3/rA:48OOONCCCCCCCCC3C3C3C3CC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s1;s4s5;s1s2;s4;s4;s2s5;s8;s9s11;s7;s7;s13;s3s14;s3s15;s13;s14;s15;s16;s18;s19;s20s22;s21s23;s5;s6;s6;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s17;s17;s18;s19;s20;s21;s22;s23;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.350582 0.000000 4.591407 3.527303 0.000000 3.779112 4.106484 7.482090 0.000000 1.492449 2.361463 5.507677 2.480690 0.000000 2.469402 3.174090 6.285871 1.486490 1.542112 0.000000 1.477878 1.499431 3.169806 4.663613 2.418779 3.417025 0.000000 4.952621 4.976514 8.213208 1.491171 3.796379 2.506757 5.689381 0.000000 4.481356 5.316305 8.646313 1.495196 3.260508 2.496378 5.630429 2.342825 0.000000 2.389249 1.481525 4.922770 3.126896 1.540584 2.573473 2.360495 4.234566 4.194543 0.000000 5.586009 6.116656 9.178129 2.439216 4.625702 3.183903 6.551218 1.562334 2.483744 5.432159 0.000000 5.422156 6.381963 9.541326 2.467421 4.426337 3.267308 6.618216 2.459193 1.574954 5.469170 1.564041 0.000000 2.458254 2.493644 3.153934 5.768664 3.343524 4.660231 1.537425 6.945147 6.572324 3.078290 7.843463 7.721760 0.000000 2.469972 2.457546 2.550088 5.507316 3.592622 4.124865 1.531652 6.276786 6.547469 3.657410 6.992746 7.270989 2.572341 0.000000 3.786121 3.056020 2.481897 6.842627 4.539774 5.805615 2.556349 7.922847 7.769936 3.884544 8.952886 8.952830 1.423833 3.172100 0.000000 3.830954 3.249483 1.406060 6.768793 4.890540 5.449177 2.622159 7.441585 7.894954 4.650257 8.237110 8.625758 3.143579 1.430139 3.106300 0.000000 4.377059 2.954958 1.487375 7.052878 5.025450 6.032313 2.920330 7.904889 8.192856 4.147440 9.023297 9.280085 2.534924 3.059437 1.510517 2.515599 0.000000 2.763033 3.603754 4.430917 6.071854 3.613213 5.041456 2.568296 7.405331 6.574459 3.713827 8.161779 7.767749 1.412080 3.641359 2.451508 4.351093 3.830448 0.000000 2.722611 3.402906 3.785099 5.384656 3.844568 3.925817 2.530743 6.000906 6.314325 4.353777 6.425768 6.750271 3.729445 1.420927 4.533315 2.437503 4.468617 4.513628 0.000000 4.902844 4.374025 3.492284 7.973756 5.627271 7.006750 3.854194 9.138671 8.781181 4.982912 10.169508 10.043614 2.449972 4.486617 1.413027 4.306479 2.545687 2.816970 5.796015 0.000000 4.919592 4.516134 2.341430 7.701774 6.025154 6.346117 3.906693 8.207067 8.829407 5.917960 8.860935 9.370145 4.496394 2.468841 4.430558 1.420160 3.736748 5.599693 2.797354 5.505759 0.000000 4.173469 4.776031 5.067579 7.328108 4.917783 6.394082 3.869123 8.697678 7.749919 4.855214 9.485513 9.009793 2.453670 4.835344 2.834221 5.278464 4.344426 1.413935 5.787068 2.441821 6.486538 0.000000 4.118630 4.629042 4.231976 6.516777 5.211338 5.098712 3.850214 6.926095 7.446837 5.686025 7.207816 7.677131 4.925795 2.478457 5.527453 2.837347 5.257438 5.727368 1.406722 6.735716 2.436959 6.906220 0.000000 5.066260 5.090444 4.690119 8.191620 5.790394 7.264701 4.374814 9.488962 8.777905 5.395775 10.413795 10.075233 2.837453 5.183640 2.458049 5.265045 3.846560 2.447824 6.338217 1.413719 6.451360 1.412259 7.352991 0.000000 5.043487 5.085666 3.662306 7.602141 6.166317 6.209665 4.391204 7.988659 8.643322 6.358585 8.413222 8.960822 5.236825 2.861777 5.481982 2.459578 4.957024 6.190718 2.435247 6.608187 1.404171 7.210898 1.415384 7.399502 0.000000 2.106732 3.286547 6.323734 2.707936 1.105118 2.192854 3.197643 4.179117 2.985695 2.208472 4.867221 4.311340 3.747521 4.476914 5.004084 5.775944 5.728829 3.609043 4.712223 5.892043 6.942854 4.773511 6.084306 5.802235 7.081311 0.000000 2.753924 2.847182 5.765797 2.123548 2.156946 1.105618 3.290102 2.595282 3.397760 2.699472 3.416018 3.942978 4.715995 3.690279 5.696979 4.890107 5.650674 5.377165 3.467706 7.007240 5.679415 6.754488 4.515591 7.468093 5.533030 3.084197 0.000000 2.604798 3.942016 6.690257 2.186746 2.170183 1.114816 3.802150 3.022527 2.652091 3.500355 3.146128 3.036415 5.031367 4.299640 6.287929 5.691408 6.610921 5.249236 3.776102 7.462037 6.446898 6.618067 4.842677 7.611023 6.103633 2.580369 1.790471 0.000000 5.778594 5.571502 8.912257 2.119102 4.483160 3.408557 6.444432 1.107724 2.709545 4.688056 2.199028 2.923326 7.602683 7.144784 8.506427 8.258348 8.471300 8.049315 6.993629 9.668256 9.083749 9.271659 7.948601 10.017404 8.953644 4.746033 3.534417 4.026126 0.000000 4.926493 4.606730 7.634107 2.147449 3.938962 2.649655 5.426348 1.102683 3.321295 4.163427 2.247068 3.419876 6.782553 5.818865 7.641508 6.860497 7.427784 7.437568 5.551640 8.931152 7.534632 8.760253 6.365946 9.435093 7.324363 4.574534 2.258238 3.251932 1.787459 0.000000 4.008700 5.242551 8.428550 2.147904 2.953429 2.588668 5.297423 3.302067 1.103790 4.115287 3.366805 2.246056 6.082096 6.289992 7.363321 7.678878 7.969130 5.882574 6.077921 8.282591 8.654032 7.007188 7.268255 8.133046 8.485721 2.392691 3.657830 2.526010 3.769531 4.163340 0.000000 5.270808 5.861353 9.307110 2.126638 3.921761 3.380776 6.326957 2.779094 1.106066 4.585273 3.090930 2.212329 7.144933 7.368146 8.270438 8.673353 8.709600 7.107239 7.267366 9.203466 9.681990 8.179875 8.441297 9.167452 9.588468 3.516586 4.223603 3.710535 2.693793 3.817465 1.785222 0.000000 2.907188 2.138372 5.144429 3.894709 2.209990 3.497944 2.782770 5.103609 4.735727 1.106563 6.298798 6.153033 2.917544 4.240838 3.600166 5.110719 4.118158 3.332810 5.109660 4.451973 6.472056 4.243112 6.467969 4.729771 7.055693 2.422209 3.776770 4.347542 5.427633 5.144955 4.517793 4.960542 0.000000 3.307856 2.097996 5.566891 2.767231 2.207142 2.660191 3.295058 3.622609 3.999718 1.099607 5.006074 5.229089 4.115907 4.394382 4.769717 5.311577 4.792853 4.805099 4.986081 5.872961 6.497024 5.904200 6.231093 6.370329 6.897656 2.834049 2.638638 3.744620 3.903076 3.498557 4.202657 4.249775 1.815755 0.000000 6.674558 7.068128 10.124546 3.375111 5.679944 4.249549 7.592155 2.227275 3.322478 6.380802 1.103956 2.233387 8.898060 7.995361 9.969220 9.193496 9.972189 9.243329 7.408715 11.195852 9.764942 10.559132 8.106349 11.468326 9.283569 5.905688 4.388600 4.244622 2.432486 2.793539 4.275823 3.674434 7.235356 5.841869 0.000000 5.378921 6.044175 8.818925 2.931056 4.684415 3.160111 6.324688 2.202140 3.158548 5.596505 1.104985 2.210135 7.703294 6.541567 8.821851 7.763178 8.840374 8.075876 5.793468 10.087883 8.243446 9.447832 6.424770 10.373810 7.660136 5.066507 3.207003 2.873863 3.079844 2.460714 3.821382 3.974454 6.549927 5.297051 1.783452 0.000000 5.314577 6.626003 9.562036 3.110613 4.577803 3.464719 6.619381 3.281636 2.229980 5.832584 2.216204 1.103926 7.711252 7.161392 9.015613 8.549182 9.418695 7.663053 6.487549 10.091662 9.212917 8.911737 7.339872 10.052627 8.689995 4.433103 4.173159 2.874386 3.930596 4.089079 2.425737 3.043821 6.521526 5.776609 2.915115 2.359810 0.000000 6.437236 7.353942 10.590561 3.316570 5.372129 4.304712 7.641900 3.158876 2.219490 6.341852 2.223184 1.104311 8.684652 8.352944 9.911088 9.707070 10.268100 8.662538 7.853099 10.957125 10.469220 9.848527 8.775230 10.934688 10.062101 5.134771 4.986257 4.123609 3.285397 4.181759 2.875673 2.364706 6.941437 6.029930 2.402017 3.013471 1.778735 0.000000 5.454339 3.935227 2.041351 8.020847 6.043914 7.070571 4.010680 8.843432 9.176543 5.048114 10.022164 10.302250 3.456048 4.107650 2.169650 3.350324 1.101084 4.619715 5.497740 2.650833 4.366403 4.862638 6.172536 4.061501 5.693859 6.704118 6.671063 7.689644 9.344556 8.339374 8.969293 9.632902 4.897530 5.610584 10.945110 9.867525 10.478972 11.270936 0.000000 4.149106 2.237890 2.115737 6.296023 4.514401 5.399575 2.745752 7.052159 7.527195 3.443875 8.259413 8.611489 2.798055 3.054941 2.173305 2.787388 1.104296 4.157086 4.399497 3.334912 4.028757 4.865875 5.276497 4.540237 5.121684 5.302760 4.943625 6.107966 7.555219 6.534590 7.429268 7.996264 3.543431 3.911133 9.159975 8.138289 8.851852 9.575932 1.808961 0.000000 2.336217 3.845472 5.158826 5.542629 3.172086 4.517300 2.750203 6.919823 5.859506 3.708970 7.515055 6.986643 2.159748 3.832022 3.434066 4.810524 4.692818 1.093461 4.391571 3.910180 5.978670 2.187586 5.647485 3.444699 6.339498 2.981109 5.021146 4.560047 7.607173 7.068201 5.068605 6.446238 3.467995 4.786345 8.607285 7.424913 6.795031 7.861568 5.574725 4.883127 0.000000 2.238925 3.513266 4.684523 4.631400 3.249752 3.158413 2.665033 5.306576 5.409511 4.106946 5.583015 5.780146 3.938342 2.152018 4.996085 3.417377 5.141739 4.481098 1.092790 6.232271 3.889816 5.835290 2.174257 6.595875 3.430880 4.023665 2.905658 2.804758 6.339533 5.010949 5.130829 6.410032 4.906224 4.724638 6.599966 4.956495 5.449549 6.877467 6.219826 4.974756 4.107097 0.000000 5.889972 5.079784 3.677413 8.848183 6.573282 7.911635 4.725596 9.948808 9.727582 5.782472 11.046754 10.998124 3.440937 5.198722 2.170611 4.754144 2.748191 3.913545 6.552946 1.096631 5.837572 3.436757 7.377432 2.179528 7.063793 6.890328 7.824621 8.420038 10.438640 9.672895 9.282258 10.117657 5.248190 6.576512 12.048679 10.965783 11.086632 11.912426 2.391528 3.604826 5.006662 7.096299 0.000000 5.903627 5.276609 2.469102 8.672848 6.981522 7.354970 4.773125 9.148989 9.843437 6.726621 9.861767 10.414257 5.163944 3.441924 4.817112 2.154443 3.946702 6.293763 3.891269 5.735552 1.094436 7.023012 3.441139 6.784458 2.185885 7.896428 6.655682 7.510595 9.984154 8.428305 9.683547 10.663609 7.205936 7.274710 10.741171 9.255236 10.286619 11.509545 4.314558 4.354266 6.795486 4.983533 5.868686 0.000000 4.783346 5.684433 6.124647 7.787195 5.463495 6.923025 4.744595 9.214174 8.013536 5.581726 9.900678 9.264278 3.443521 5.726394 3.929935 6.258478 5.440050 2.177666 6.537089 3.437185 7.416197 1.095736 7.651597 2.179090 8.044112 5.118847 7.414810 7.049718 9.772861 9.386498 7.169091 8.403822 4.926471 6.621867 10.973910 9.895462 9.107123 10.038577 5.940011 5.942454 2.521908 6.465562 4.345593 7.979382 0.000000 4.695284 5.464650 5.326219 6.734145 5.708842 5.363216 4.703568 7.021803 7.545465 6.376739 7.070940 7.556962 5.833497 3.463294 6.546763 3.932195 6.336139 6.506476 2.172931 7.742587 3.433815 7.714555 1.094922 8.271742 2.186607 6.525293 4.822624 4.918212 8.088576 6.498218 7.387605 8.592743 7.216736 6.864995 7.914272 6.176647 7.112934 8.629749 7.264090 6.314041 6.279556 2.508026 8.423348 4.357104 8.376181 0.000000 6.128763 6.149291 5.563053 9.190726 6.816810 8.311426 5.470389 10.511138 9.717973 6.402717 11.440264 11.045540 3.933046 6.245151 3.448565 6.238170 4.724348 3.442832 7.391504 2.180187 7.361622 2.181182 8.360470 1.095600 8.344019 6.749597 8.545554 8.651110 11.003260 10.484675 9.040189 10.054388 5.658426 7.348459 12.491803 11.426888 11.020223 11.871557 4.747438 5.462319 4.355550 7.657639 2.511340 7.603307 2.515483 9.275305 0.000000 6.100283 6.147149 4.508745 8.528573 7.212858 7.157052 5.486851 8.809889 9.557976 7.425838 9.145694 9.761692 6.301072 3.957432 6.479384 3.447770 5.887346 7.228135 3.434372 7.545423 2.167495 8.200837 2.187685 8.348214 1.095710 8.128055 6.443965 6.990932 9.785885 8.102595 9.427769 10.526744 8.142198 7.922055 9.960302 8.321211 9.449620 10.853996 6.527562 6.081044 7.369264 4.346875 7.929633 2.520337 9.013156 2.532105 9.251622 0.000000 C21H23NO3 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 0 314.2295999999998 AuxInfo=1/0/N:24,22,23,25,11,12,20,18,19,21,8,9,6,17,10,15,5,13,14,16,7,4,3,2,1/E:(5,6)(11,12)/CRV:1.3,2.3,3.3,4.3,7.3,8.3,9.3,10.3,16.3,18.3,19.3,20.3/rA:48OOONCCCCCCCCC3C3C3C3CC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s1;s4s5;s1s2;s4;s4;s2s5;s8;s9s11;s7;s7;s13;s3s14;s3s15;s13;s14;s15;s16;s18;s19;s20s22;s21s23;s5;s6;s6;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s17;s17;s18;s19;s20;s21;s22;s23;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3399178 0.1435744 0.1146787 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= 19306 NPrTT= 98497 LenC2= 16577 LenP2D= 51550. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 296 RedAO= T EigKep= 5.35D-04 NBF= 296 NBsUse= 296 1.00D-06 EigRej= -1.00D+00 NBFU= 296 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= 282 282 283 284 284 MxSgAt= 48 MxSgA2= 48. 1 Closed 1 0 1 -1092.64352441905 -1092.76551888429 -0.121994465247 -1092.93122514544 -0.165706261151 -1092.95678242914 -0.025557283695 -1092.97966069284 -0.022878263700 -1092.98119366592 -0.001532973077 -1092.98127769671 -0.000084030789 -1092.98129233108 -0.000014634374 -1092.98166620155 -0.000373870467 -1092.98167830630 -0.000012104758 -1092.98167405838 0.000004247927 -1092.98167914553 -0.000005087149 -1092.98167916293 -0.000000017407 -1092.98167916392 -0.000000000985 -1092.98167916405 -0.000000000136 -1092.98167916413 -0.000000000073 -1092.98167916414 -0.000000000016 -1092.98167916 17 1.087513094910e+03 -6.965287156785e+03 2.575598397428e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 285538 IEndB= 285538 NGot= 402653184 MDV= 402472199 LenX= 402472199 LenY= 402384142 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= 402652404 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= 740000000 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= 1.85D-14 1.00D-09 XBig12= 4.06D+02 7.10D+00. AX will form 144 AO Fock derivatives at one time. 144 vectors produced by pass 1 Test12= 1.85D-14 1.00D-09 XBig12= 1.19D+02 1.53D+00. 144 vectors produced by pass 2 Test12= 1.85D-14 1.00D-09 XBig12= 4.98D-01 5.95D-02. 144 vectors produced by pass 3 Test12= 1.85D-14 1.00D-09 XBig12= 2.21D-04 1.03D-03. 94 vectors produced by pass 4 Test12= 1.85D-14 1.00D-09 XBig12= 2.89D-08 1.85D-05. 6 vectors produced by pass 5 Test12= 1.85D-14 1.00D-09 XBig12= 4.32D-12 1.40D-07. 3 vectors produced by pass 6 Test12= 1.85D-14 1.00D-09 XBig12= 2.57D-15 3.18D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 679 with 147 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 235.35 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 267.443 13.474 259.443 -22.058 1.764 179.170 438.116 18.915 448.374 -77.581 9.838 355.090 (Enter /mnt/data/applications/G09/g09/l716.exe) PT9841.800S 2017-11-30T00:25:16.000+01:00 -18.78203 -18.77454 -18.77364 -13.99292 -10.01531 -9.96134 -9.95777 -9.94562 -9.94508 -9.92142 -9.92025 -9.91887 -9.91756 -9.91709 -9.91277 -9.91046 -9.91013 -9.90967 -9.90562 -9.90035 -9.89655 -9.89575 -9.89527 -9.89387 -9.89257 -0.98694 -0.95525 -0.89862 -0.84929 -0.78692 -0.77128 -0.73288 -0.70767 -0.69905 -0.67805 -0.66706 -0.66657 -0.65373 -0.62158 -0.61454 -0.59017 -0.56383 -0.54523 -0.53509 -0.52687 -0.52255 -0.51698 -0.50953 -0.46948 -0.46216 -0.44930 -0.44277 -0.44036 -0.43214 -0.42583 -0.41683 -0.41190 -0.40848 -0.39935 -0.39425 -0.38983 -0.37943 -0.37732 -0.37236 -0.36573 -0.35917 -0.34846 -0.34551 -0.33598 -0.33024 -0.32437 -0.31968 -0.31356 -0.31198 -0.30994 -0.30552 -0.30413 -0.30123 -0.29032 -0.28051 -0.27868 -0.27330 -0.26642 -0.23216 -0.22547 -0.22393 -0.22033 -0.21382 -0.18394 -0.17092 -0.05630 -0.04311 -0.02732 -0.02136 0.03826 0.05278 0.06343 0.06846 0.08508 0.09000 0.09183 0.09456 0.09940 0.10103 0.10678 0.10859 0.11356 0.12084 0.12421 0.12552 0.12904 0.13237 0.14282 0.14329 0.14646 0.14975 0.15471 0.15600 0.15971 0.16724 0.17291 0.17534 0.17974 0.18355 0.19466 0.19909 0.20201 0.20456 0.20772 0.21341 0.22060 0.22417 0.22992 0.23393 0.24607 0.25207 0.25524 0.25614 0.26041 0.26339 0.27001 0.27285 0.27661 0.27857 0.28397 0.28641 0.29231 0.29546 0.29807 0.30042 0.30294 0.31604 0.31936 0.32693 0.33451 0.34533 0.34725 0.35225 0.35319 0.35573 0.35977 0.36109 0.36473 0.36895 0.37510 0.37685 0.38136 0.38603 0.39095 0.39696 0.40120 0.40245 0.40833 0.41479 0.41770 0.42392 0.42884 0.42974 0.43462 0.44053 0.44556 0.45306 0.45624 0.46683 0.47530 0.48792 0.49341 0.50101 0.51007 0.51718 0.52994 0.53636 0.54601 0.54960 0.55822 0.56781 0.57894 0.59391 0.60232 0.61175 0.61871 0.63141 0.63344 0.65215 0.66891 0.67717 0.69109 0.70714 0.71888 0.72574 0.75325 0.76068 0.79280 0.80378 0.81367 0.84752 0.85682 0.86575 0.88414 0.89786 0.90336 0.92145 0.92390 0.93171 0.94161 0.95053 0.96023 0.97101 0.98008 0.99043 0.99392 0.99781 1.00763 1.01362 1.02133 1.03404 1.04435 1.06119 1.06529 1.08924 1.10673 1.11933 1.12163 1.12790 1.14401 1.14866 1.15552 1.15913 1.16390 1.17058 1.18385 1.19767 1.22325 1.23123 1.24045 1.25592 1.25782 1.27645 1.29426 1.32386 1.34870 1.38907 1.41104 1.44565 1.49030 1.50778 1.52897 1.55183 1.75885 1.84474 1.89013 22.28005 22.40831 22.47072 22.50500 22.52889 22.57751 22.58117 22.58660 22.59010 22.59657 22.61635 22.62280 22.65058 22.66605 22.67556 22.68482 22.69183 22.70795 22.72501 22.79070 22.80047 31.53582 41.55271 41.58357 41.61577 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 O O O N C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H -0.325537 -0.248035 -0.263133 -0.087160 -0.057632 -0.360405 0.028660 -0.438987 -0.422390 -0.376745 -0.441428 -0.442223 0.304048 0.287195 0.321377 0.160172 -0.525890 -0.367092 -0.344147 -0.414817 -0.359919 -0.233917 -0.266427 -0.236578 -0.225199 0.220271 0.228034 0.208416 0.213355 0.235843 0.211248 0.232193 0.216163 0.255222 0.218667 0.226558 0.226980 0.222040 0.221300 0.261941 0.276133 0.262649 0.237834 0.250971 0.228821 0.224741 0.229690 0.227141 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 O O O N C C C C C C C C C C C C C C C C C C C C C -0.325537 -0.248035 -0.263133 -0.087160 0.162638 0.076045 0.028660 0.010211 0.021052 0.094639 0.003797 0.006797 0.304048 0.287195 0.321377 0.160172 -0.042649 -0.090958 -0.081498 -0.176983 -0.108949 -0.005096 -0.041686 -0.006888 0.001942 0.00000 1.11307536e+00 -7.98081021e-01 -9.02907994e-02 2.67443175e+02 1.34735974e+01 2.59442933e+02 -2.20581299e+01 1.76434718e+00 1.79170471e+02 -8.4492 -5.5515 0.0007 0.0009 0.0009 11.1986 18.8200 29.7807 34.8839 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 17.4215 29.4305 34.7761 45.0321 71.2871 75.6659 82.7679 106.2798 118.0773 155.4794 170.8369 190.0061 197.5486 263.0535 278.0122 297.7845 318.4004 338.2021 343.6673 359.9059 389.8962 400.3830 429.1105 454.1725 464.9263 483.2279 503.7150 538.3784 554.2509 555.1545 614.5909 621.5169 627.1437 648.4665 655.7199 698.2086 708.1915 725.3464 754.2742 756.6187 763.7178 768.9872 774.2509 824.4105 828.5287 846.0063 857.3167 859.7943 875.4868 877.3928 893.0403 901.8916 910.3292 921.1962 927.4198 936.1092 952.2456 962.0921 966.1543 969.9648 983.2915 990.3916 993.0491 1000.0457 1023.1049 1040.3395 1044.9560 1048.2178 1064.0807 1073.3739 1082.2289 1104.9539 1116.2176 1137.3762 1165.4842 1170.8047 1172.0210 1175.5069 1187.1907 1195.7261 1203.8508 1215.1034 1217.5399 1230.2991 1233.6303 1241.2090 1255.7073 1270.3802 1276.1880 1284.7867 1286.5995 1298.7081 1315.8976 1317.7520 1320.2325 1334.9229 1359.1436 1365.1177 1377.5807 1390.1351 1430.0662 1440.4900 1459.4787 1463.1651 1465.4347 1470.5193 1473.2553 1476.1692 1478.2061 1479.1791 1489.0635 1574.5030 1592.6913 1612.7573 1615.3790 2909.8071 2984.6942 2995.3861 2998.6156 3004.4047 3019.3357 3023.9077 3028.7366 3048.1171 3054.6822 3069.2692 3077.0441 3090.1681 3101.4252 3116.8213 3121.6433 3131.1573 3134.6962 3150.0257 3155.8719 3166.5357 3172.0759 3179.1285 5.1303 3.2404 3.7510 4.9165 2.6104 2.5374 3.7125 2.8693 4.1982 4.3674 4.6964 5.1415 3.3804 4.3216 5.3578 5.7739 4.6746 5.0527 3.5084 3.6361 2.5559 2.1063 2.2421 3.5365 3.8250 5.4792 4.2188 4.4256 4.4008 5.2516 2.2150 4.5015 6.5473 3.6169 5.6717 5.0302 5.5208 4.0665 2.8046 4.0245 1.3053 1.6744 1.8206 2.7867 2.7297 2.3493 1.9827 2.4891 2.3046 3.3723 1.8440 2.6628 2.7365 3.7955 4.7325 1.6554 4.5892 1.4199 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