Gaussian 09 GINC-KIMIK2119 CBGUSER 000160467 EM64L-G09RevD.01 5-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 332.22169999999977 0 1 AuxInfo=1/0/N:25,26,23,24,20,21,18,13,17,11,15,22,19,16,7,14,10,12,8,9,6,5,4,3,2,1/E:(1,2)(3,4)(5,6)/CRV:7.3,9.3,12.3,13.3,16.3,17.3,18.3,19.3,20.3,22.1,23.1,24.1/rA:56OOO1O1O1CCC3C3C3CC3CC3CCC3C3C3CCC3CCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s1;;s3s6s7;s2s6;s9;s6;s4s7s10;s7;s5s10;s14;s15;s11;s13;s17;s16;s16;s18;s19;s19;s22;s22;s7;s11;s11;s13;s13;s15;s15;s16;s17;s1;s18;s2;s20;s20;s20;s21;s21;s21;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-17283.inp" -scrdir="/scratch/" chk=000160467.chk nprocshared=8 mem=21GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-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=-1,14=-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=-1,14=-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 000160467 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 16 16 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 1 1 2 2 3 4 5 6 6 6 7 7 7 7 9 10 10 11 11 11 13 13 13 14 15 15 15 16 16 16 17 17 18 18 19 19 20 20 20 21 21 21 22 22 23 23 23 24 24 24 25 25 25 26 26 26 6 36 9 38 8 12 14 8 9 11 8 12 13 27 10 12 14 17 28 29 18 30 31 15 16 32 33 20 21 34 19 35 22 37 23 24 39 40 41 42 43 44 25 26 45 46 47 48 49 50 51 52 53 54 55 56 1.4269 0.9728 1.3866 0.9713 1.2312 1.2319 1.23 1.5229 1.5113 1.5282 1.5161 1.5184 1.5275 1.097 1.3504 1.4998 1.4755 1.4988 1.0953 1.0983 1.499 1.0979 1.0914 1.5201 1.5366 1.0971 1.0974 1.5298 1.5308 1.096 1.3465 1.0895 1.3466 1.0889 1.5025 1.5055 1.0954 1.0957 1.0941 1.0951 1.0953 1.095 1.5024 1.5054 1.0947 1.0946 1.095 1.0905 1.0957 1.0956 1.0946 1.0948 1.095 1.0887 1.0956 1.0965 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 6 9 1 1 1 8 8 9 8 8 8 12 12 13 3 3 6 2 2 6 9 9 12 6 6 6 17 17 28 4 4 7 7 7 7 18 18 30 5 5 10 14 14 14 16 16 32 15 15 15 20 20 21 11 11 19 13 13 22 17 17 23 16 16 16 39 39 40 16 16 16 42 42 43 18 18 25 19 19 19 45 45 46 19 19 19 48 48 49 22 22 22 51 51 52 22 22 22 54 54 55 1 2 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 22 22 22 23 23 23 23 23 23 24 24 24 24 24 24 25 25 25 25 25 25 26 26 26 26 26 26 36 38 8 9 11 9 11 11 12 13 27 13 27 27 6 7 7 6 10 10 12 14 14 17 28 29 28 29 29 7 10 10 18 30 31 30 31 31 10 15 15 16 32 33 32 33 33 20 21 34 21 34 34 19 35 35 22 37 37 23 24 24 39 40 41 40 41 41 42 43 44 43 44 44 25 26 26 45 46 47 46 47 47 48 49 50 49 50 50 51 52 53 52 53 53 54 55 56 55 56 56 108.3034 109.0306 106.2477 108.8383 108.9082 110.6016 110.322 111.7447 112.0621 111.0867 106.9912 110.4294 107.4991 108.5865 121.7547 122.3581 115.8096 111.6744 123.6698 124.6479 120.1024 121.0779 118.8188 111.0779 111.124 110.6709 111.1884 107.4977 105.0609 121.1679 119.6416 119.1473 111.1112 110.1955 109.0949 107.8644 113.7355 104.6198 119.9435 123.2572 116.7732 113.406 108.8752 107.4524 109.9456 110.9418 105.911 110.0373 111.3996 109.3121 109.7769 108.2945 107.9425 127.7093 114.9918 117.2985 127.7234 115.6959 116.5721 125.1335 120.4465 114.4178 111.4247 110.5471 111.7472 107.7727 108.3202 106.8316 110.5757 111.2787 110.8483 108.06 107.8115 108.1393 125.1378 120.4427 114.4173 110.4109 110.4366 111.5792 108.7135 107.7854 107.8086 115.5733 109.6094 109.6844 106.6604 107.1048 107.9152 110.4112 110.4323 111.5965 108.7257 107.8215 107.7465 116.4217 109.56 109.4104 107.3909 105.9701 107.7266 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 36 36 36 38 38 1 1 9 9 11 11 1 1 8 8 11 11 1 1 1 8 8 8 9 9 9 12 12 13 13 27 27 8 8 13 13 27 27 8 8 8 12 12 12 27 27 27 2 2 6 6 9 9 14 14 9 9 12 12 6 6 28 28 29 29 7 7 30 30 31 31 5 5 5 10 10 10 14 14 14 32 32 32 33 33 33 15 15 15 21 21 21 34 34 34 15 15 15 20 20 20 34 34 34 11 11 35 35 13 13 37 37 17 17 17 24 24 24 17 17 17 23 23 23 18 18 18 26 26 26 18 18 18 25 25 25 1 1 1 2 2 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 11 11 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 19 19 19 19 19 22 22 22 22 22 22 22 22 22 22 22 22 6 6 6 9 9 8 8 8 8 8 8 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 8 8 8 8 8 8 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 10 10 10 10 12 12 12 12 14 14 14 14 17 17 17 17 17 17 18 18 18 18 18 18 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 20 20 20 20 20 20 20 20 20 21 21 21 21 21 21 21 21 21 19 19 19 19 22 22 22 22 23 23 23 23 23 23 24 24 24 24 24 24 25 25 25 25 25 25 26 26 26 26 26 26 8 9 11 6 10 3 7 3 7 3 7 2 10 2 10 2 10 17 28 29 17 28 29 17 28 29 3 6 3 6 3 6 4 10 4 10 4 10 18 30 31 18 30 31 18 30 31 12 14 12 14 4 7 4 7 5 15 5 15 19 35 19 35 19 35 22 37 22 37 22 37 16 32 33 16 32 33 20 21 34 20 21 34 20 21 34 39 40 41 39 40 41 39 40 41 42 43 44 42 43 44 42 43 44 23 24 23 24 25 26 25 26 45 46 47 45 46 47 48 49 50 48 49 50 51 52 53 51 52 53 54 55 56 54 55 56 67.7202 -51.4023 -173.4504 -178.726 0.2974 19.5533 -163.5771 137.5136 -45.6167 -98.3427 78.5269 -43.9128 137.0752 -160.2769 20.7111 76.3987 -102.6133 -64.5609 59.7835 176.1106 51.6858 176.0302 -67.6426 175.1685 -60.4872 55.84 -136.3492 46.8019 -12.2976 170.8535 106.0637 -70.7852 160.1075 -22.2928 35.6897 -146.7106 -82.6091 94.9907 -69.815 49.6832 164.0098 55.1598 174.6581 -71.0154 172.7914 -67.7104 46.6162 -176.4322 3.239 2.4645 -177.8642 175.8652 -1.7718 -3.8134 178.5496 -88.195 90.0094 91.4804 -90.3152 92.9083 -86.8762 -31.3996 148.8159 -145.8819 34.3336 -117.0574 64.0567 122.0622 -56.8238 6.5048 -172.3812 -89.1601 148.0996 33.8199 92.7006 -30.0397 -144.3194 57.6572 179.6459 -61.1493 179.8042 -58.207 60.9977 -63.3787 58.6101 177.8148 55.8134 175.6319 -65.5229 -67.1334 52.6851 171.5303 175.242 -64.9395 53.9057 58.9587 -61.1446 178.4689 -178.9021 60.9946 -59.3918 -61.0584 178.8383 58.4518 179.992 0.554 -0.2277 -179.6658 -179.9987 0.5759 -1.1211 179.4535 119.9489 -119.7874 0.1039 -60.5832 59.6806 179.5719 -2.8907 -123.4144 118.2738 177.614 57.0903 -61.2215 120.7559 -118.9677 0.8539 -59.7882 60.4882 -179.6902 8.2973 -113.7576 128.3516 -171.1867 66.7585 -51.1323 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 303 336 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 56 56 56 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= 23436 NPrTT= 118006 LenC2= 20029 LenP2D= 60754. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 320 RedAO= T EigKep= 4.97D-04 NBF= 320 NBsUse= 320 1.00D-06 EigRej= -1.00D+00 NBFU= 320 Using GEDIIS/GDIIS optimizer. local minimum Step number 37 out of a maximum of 303 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00091 0.00106 0.00257 0.00323 0.00362 0.00421 0.00463 0.00505 0.00691 0.00721 0.00730 0.00766 0.00813 0.00892 0.01138 0.01302 0.01318 0.01414 0.01564 0.01620 0.01648 0.01831 0.01961 0.02503 0.02784 0.02792 0.02881 0.03355 0.03408 0.03701 0.03882 0.04268 0.04466 0.04655 0.04825 0.05069 0.05302 0.05447 0.05519 0.05538 0.05580 0.05597 0.05616 0.05660 0.06245 0.06748 0.06901 0.06943 0.07012 0.07041 0.07060 0.07255 0.07293 0.07345 0.07371 0.08148 0.08744 0.09104 0.09479 0.12732 0.12892 0.12951 0.13196 0.15164 0.15390 0.15752 0.15939 0.15957 0.15993 0.15994 0.16000 0.16000 0.16001 0.16001 0.16002 0.16004 0.16006 0.16010 0.16022 0.16025 0.16047 0.16059 0.16183 0.16271 0.16291 0.16582 0.17018 0.18491 0.19560 0.20358 0.20972 0.21104 0.22175 0.22376 0.22436 0.23208 0.23606 0.24635 0.24928 0.24998 0.25052 0.25225 0.25889 0.27133 0.27547 0.28020 0.28334 0.28625 0.29407 0.29545 0.29676 0.30065 0.30136 0.30830 0.31329 0.31655 0.31863 0.32141 0.32188 0.32278 0.32834 0.33690 0.33834 0.33935 0.33974 0.34034 0.34078 0.34106 0.34145 0.34178 0.34186 0.34196 0.34204 0.34219 0.34230 0.34245 0.34249 0.34257 0.34274 0.34289 0.34291 0.34338 0.34367 0.34496 0.34674 0.34781 0.34833 0.34948 0.35151 0.36022 0.39744 0.41949 0.43921 0.50119 0.52701 0.55919 0.58708 0.79976 0.86642 0.90525 1.00010 5.47795 RFO step: Lambda=-4.19352117D-08. 1 2 0.00049588 0.00000010 0.00000006 0.00000003 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 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 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-0.00021 -0.00019 -0.00018 -0.00019 -0.00017 -0.00057 -0.00059 -0.00059 -0.00059 -0.00062 -0.00061 2.72419 1.89070 2.45890 2.58465 2.38322 2.40208 2.53426 2.90611 2.89740 3.01489 2.86207 2.94028 2.95217 2.10781 2.74821 2.78416 2.72691 2.85422 2.08577 2.09172 2.86686 2.09185 2.08188 2.83076 2.97069 2.08407 2.08849 2.91985 2.92041 2.09132 2.58178 2.08117 2.57963 2.07779 2.87194 2.86691 2.09102 2.08944 2.08730 2.08836 2.09214 2.08938 2.87489 2.87126 2.09347 2.09376 2.08569 2.07846 2.09239 2.09497 2.09459 2.09458 2.08559 2.08075 2.09517 2.09342 1.85413 1.80227 1.92428 1.92697 1.90577 1.90775 1.92353 1.87497 1.99660 1.97852 1.84472 1.93878 1.82330 1.86740 2.07070 2.16336 2.04885 2.06336 2.11616 2.10114 2.10818 2.04758 2.12700 1.97371 1.82685 1.90473 1.95219 1.92573 1.87576 2.04170 2.15855 2.08281 1.98083 1.86881 1.87307 1.90555 1.94795 1.88364 2.07027 2.00902 2.20390 1.96853 1.91237 1.88165 1.87283 1.90094 1.92790 1.95181 1.89780 1.87248 1.94316 1.91093 1.88516 2.21073 2.02216 2.05029 2.22215 2.00259 2.05796 2.10248 2.17311 2.00755 1.93439 1.92381 1.95888 1.88346 1.87548 1.88522 1.93913 1.93729 1.92913 1.89110 1.88530 1.87990 2.10172 2.18059 2.00080 1.93275 1.93439 1.95749 1.85941 1.88711 1.88915 1.97307 1.92077 1.92882 1.87115 1.90565 1.86013 1.93510 1.93690 1.95445 1.85861 1.88669 1.88854 1.97485 1.92948 1.92368 1.89578 1.87738 1.85825 -0.20646 -2.31626 1.90925 -3.08263 -0.01711 0.16012 -3.00568 2.28138 -0.88442 -1.94497 1.17241 -0.47011 2.74687 -2.58974 0.62724 1.60639 -1.45981 -1.13233 0.99687 3.00040 0.98383 3.11304 -1.16662 3.06078 -1.09320 0.91033 -2.54635 0.62085 -0.29891 2.86830 1.74097 -1.37501 3.06312 -0.06246 0.79587 -2.32971 -1.21165 1.94595 -1.11411 0.98984 3.00850 1.16262 -3.01661 -0.99796 -3.14065 -1.03669 0.98196 3.10016 -0.01073 -0.11914 3.05316 2.97084 -0.18790 -0.20287 2.92157 0.03396 -3.10566 -3.07657 0.06699 1.64734 -1.49161 -0.40998 2.73426 -2.49705 0.64719 -1.98386 1.19241 2.21624 -0.89067 0.13534 -2.97158 -1.70592 2.49233 0.39344 1.43377 -0.65117 -2.75006 1.13112 -2.99924 -0.96447 -3.04440 -0.89157 1.14320 -0.95714 1.19569 -3.05273 1.07708 -3.12214 -1.02000 -1.04988 1.03408 3.13622 -3.13318 -1.04922 1.05292 1.05163 -1.05394 -3.13876 -3.07356 1.10406 -0.98076 -0.97499 -3.08056 1.11780 3.12151 -0.00854 -0.02277 3.13037 -3.10591 0.02205 0.00004 3.12800 2.07778 -2.14565 -0.03206 -1.07431 0.98544 3.09904 -0.17283 -2.26442 1.96901 2.97975 0.88815 -1.16160 2.13285 -2.08850 0.02399 -0.99645 1.06539 -3.10531 0.20737 -1.92339 2.31018 -2.94715 1.20527 -0.84435 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000084 0.000009 0.002073 0.000496 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -6.361095e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 1 1 2 2 3 4 5 6 6 6 7 7 7 7 9 10 10 11 11 11 13 13 13 14 15 15 15 16 16 16 17 17 18 18 19 19 20 20 20 21 21 21 22 22 23 23 23 24 24 24 25 25 25 26 26 26 6 36 9 38 8 12 14 8 9 11 8 12 13 27 10 12 14 17 28 29 18 30 31 15 16 32 33 20 21 34 19 35 22 37 23 24 39 40 41 42 43 44 25 26 45 46 47 48 49 50 51 52 53 54 55 56 1.4416 1.0005 1.3012 1.3678 1.2612 1.2711 1.3412 1.5379 1.5332 1.5955 1.5145 1.556 1.5621 1.1154 1.4543 1.4733 1.443 1.5104 1.1037 1.1069 1.5171 1.107 1.1017 1.498 1.572 1.1028 1.1052 1.5451 1.5454 1.1067 1.3662 1.1013 1.3651 1.0995 1.5198 1.5171 1.1065 1.1057 1.1045 1.1051 1.1071 1.1056 1.5213 1.5194 1.1078 1.108 1.1037 1.0999 1.1072 1.1086 1.1084 1.1084 1.1036 1.1011 1.1087 1.1078 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 6 9 1 1 1 8 8 9 8 8 8 12 12 13 3 3 6 2 2 6 9 9 12 6 6 6 17 17 28 4 4 7 7 7 7 18 18 30 5 5 10 14 14 14 16 16 32 15 15 15 20 20 21 11 11 19 13 13 22 17 17 23 16 16 16 39 39 40 16 16 16 42 42 43 18 18 25 19 19 19 45 45 46 19 19 19 48 48 49 22 22 22 51 51 52 22 22 22 54 54 55 1 2 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 22 22 22 23 23 23 23 23 23 24 24 24 24 24 24 25 25 25 25 25 25 26 26 26 26 26 26 36 38 8 9 11 9 11 11 12 13 27 13 27 27 6 7 7 6 10 10 12 14 14 17 28 29 28 29 29 7 10 10 18 30 31 30 31 31 10 15 15 16 32 33 32 33 33 20 21 34 21 34 34 19 35 35 22 37 37 23 24 24 39 40 41 40 41 41 42 43 44 43 44 44 25 26 26 45 46 47 46 47 47 48 49 50 49 50 50 51 52 53 52 53 53 54 55 56 55 56 56 106.2325 103.265 110.2535 110.4068 109.1914 109.3112 110.2095 107.4248 114.3956 113.3647 105.6901 111.0838 104.4651 106.9978 118.6408 123.9515 117.3921 118.2227 121.2479 120.3864 120.7906 117.3167 121.8685 113.08 104.6681 109.1342 111.8546 110.3396 107.474 116.9794 123.6768 119.337 113.4917 107.0803 107.3217 109.1783 111.6074 107.9218 118.617 115.1018 126.2811 112.7912 109.5697 107.8077 107.3072 108.9145 110.4608 111.8315 108.7375 107.2864 111.3303 109.4875 108.0129 126.6664 115.8621 117.4713 127.3199 114.7385 117.9135 120.4642 124.5093 115.0236 110.8318 110.224 112.238 107.9141 107.4567 108.016 111.1056 110.9963 110.5276 108.3536 108.0207 107.7121 120.4203 124.9377 114.6379 110.7381 110.8332 112.1561 106.5368 108.1231 108.2392 113.0497 110.054 110.5116 107.2104 109.1823 106.5783 110.8735 110.9748 111.9817 106.491 108.0994 108.2055 113.1504 110.5509 110.2201 108.6191 107.5663 106.4694 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 36 36 36 38 38 1 1 9 9 11 11 1 1 8 8 11 11 1 1 1 8 8 8 9 9 9 12 12 13 13 27 27 8 8 13 13 27 27 8 8 8 12 12 12 27 27 27 2 2 6 6 9 9 14 14 9 9 12 12 6 6 28 28 29 29 7 7 30 30 31 31 5 5 5 10 10 10 14 14 14 32 32 32 33 33 33 15 15 15 21 21 21 34 34 34 15 15 15 20 20 20 34 34 34 11 11 35 35 13 13 37 37 17 17 17 24 24 24 17 17 17 23 23 23 18 18 18 26 26 26 18 18 18 25 25 1 1 1 2 2 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 11 11 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 19 19 19 19 19 22 22 22 22 22 22 22 22 22 22 22 6 6 6 9 9 8 8 8 8 8 8 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 8 8 8 8 8 8 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 10 10 10 10 12 12 12 12 14 14 14 14 17 17 17 17 17 17 18 18 18 18 18 18 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 20 20 20 20 20 20 20 20 20 21 21 21 21 21 21 21 21 21 19 19 19 19 22 22 22 22 23 23 23 23 23 23 24 24 24 24 24 24 25 25 25 25 25 25 26 26 26 26 26 8 9 11 6 10 3 7 3 7 3 7 2 10 2 10 2 10 17 28 29 17 28 29 17 28 29 3 6 3 6 3 6 4 10 4 10 4 10 18 30 31 18 30 31 18 30 31 12 14 12 14 4 7 4 7 5 15 5 15 19 35 19 35 19 35 22 37 22 37 22 37 16 32 33 16 32 33 20 21 34 20 21 34 20 21 34 39 40 41 39 40 41 39 40 41 42 43 44 42 43 44 42 43 44 23 24 23 24 25 26 25 26 45 46 47 45 46 47 48 49 50 48 49 50 51 52 53 51 52 53 54 55 56 54 55 -11.8314 -132.7202 109.3883 -176.6336 -0.9655 9.1698 -172.2078 130.7116 -50.6661 -111.4411 67.1812 -26.9225 157.3707 -148.3715 35.9216 92.0488 -83.6581 -64.8882 57.1044 171.8981 56.3582 178.3508 -66.8554 175.3627 -62.6447 52.1491 -145.8837 35.5739 -17.1125 164.3451 99.7675 -78.7749 175.5016 -3.5849 45.5933 -133.4931 -69.4323 111.4813 -63.8381 56.7109 172.3716 66.6107 -172.8403 -57.1797 -179.9488 -59.3998 56.2608 177.6122 -0.6309 -6.8126 174.9443 170.2112 -10.7671 -11.6269 167.3948 1.9519 -177.9353 -176.271 3.8418 94.3777 -85.4614 -23.4927 156.6683 -143.0778 37.0832 -113.6699 68.3155 126.9733 -51.0413 7.7518 -170.2628 -97.7214 142.8168 22.5615 82.1692 -37.2926 -157.5479 64.8163 -171.8395 -55.253 -174.4212 -51.077 65.5095 -54.8294 68.5148 -174.8987 61.7296 -178.8703 -58.4249 -60.1364 59.2637 179.7092 -179.4986 -60.0985 60.347 60.2586 -60.3827 -179.8331 -176.0976 63.261 -56.1894 -55.8613 -176.5027 64.0469 178.8599 -0.4868 -1.3033 179.35 -177.9576 1.2627 0.0018 179.222 119.044 -122.94 -1.8402 -61.5501 56.4659 177.5657 -9.9012 -129.7445 112.8124 170.7202 50.877 -66.5661 122.2149 -119.6501 1.3857 -57.0818 61.0532 -177.9111 11.914 -110.1679 132.3972 -168.8257 69.0923 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 0 332.22169999999977 AuxInfo=1/0/N:25,26,23,24,20,21,18,13,17,11,15,22,19,16,7,14,10,12,8,9,6,5,4,3,2,1/E:(1,2)(3,4)(5,6)/CRV:7.3,9.3,12.3,13.3,16.3,17.3,18.3,19.3,20.3,22.1,23.1,24.1/rA:56OOO1O1O1CCC3C3C3CC3CC3CCC3C3C3CCC3CCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s1;;s3s6s7;s2s6;s9;s6;s4s7s10;s7;s5s10;s14;s15;s11;s13;s17;s16;s16;s18;s19;s19;s22;s22;s7;s11;s11;s13;s13;s15;s15;s16;s17;s1;s18;s2;s20;s20;s20;s21;s21;s21;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3083731 0.1339717 0.1071802 -10.01037 -10.00767 -10.00725 -10.00118 -9.99080 -9.93293 -9.93072 -9.91492 -9.91280 -9.91170 -9.90394 -9.89888 -9.89777 -9.88644 -9.88560 -9.88308 -9.88171 -9.88013 -9.87152 -9.87095 -9.87000 -1.02707 -0.99621 -0.99421 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0.14195 1.24560 -0.30480 -0.41143 0.08004 -0.41670 -0.18507 0.25710 -0.13006 -0.43879 -0.11540 0.28670 -0.40178 -0.16264 0.20543 0.40767 0.50487 -0.68761 0.16142 -1.06118 0.33806 -1.18163 -0.45849 0.08806 -0.43771 -0.36997 0.22239 -0.33212 0.31607 0.82084 -0.20363 0.18555 -0.43629 0.27739 0.10651 -0.32430 0.15466 0.04458 -0.42974 -0.05690 0.04408 -0.05324 -0.07880 -0.02362 -0.01619 -0.04194 -0.11589 -0.03475 -0.03286 -0.03295 -0.01595 0.00734 -0.00467 -0.00591 0.01450 -0.01973 -0.05718 -0.05705 -0.01978 0.01862 0.00082 -0.00615 -0.11401 -0.00549 -0.02350 -0.02738 0.01078 -0.00674 -0.03024 -0.00184 -0.00286 -0.00170 -0.00952 -0.01109 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 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 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 46 H 1S 2S 47 H 1S 2S 48 H 1S 2S 49 H 1S 2S 50 H 1S 2S 51 H 1S 2S 52 H 1S 2S 53 H 1S 2S 54 H 1S 2S 55 H 1S 2S 56 H 1S 2S 1 -0.3905 0.5373 -1.6215 1.7523 -152.1046 -159.4412 -158.7679 1.8203 13.7021 -10.3986 4.6666 -2.6699 -1.9967 1.8203 13.7021 -10.3986 45.8858 19.1343 -3.1843 -2.3803 -9.2313 -6.6420 18.1876 -9.5623 -7.6858 9.6306 -9131.6321 -3531.0211 -1060.4989 -17.2882 -32.8965 29.6798 -78.3157 -44.2566 8.0007 -2180.2428 -1854.1842 -806.4805 -5.1997 69.2020 4.1463 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 332.22169999999977 AuxInfo=1/0/N:25,26,23,24,20,21,18,13,17,11,15,22,19,16,7,14,10,12,8,9,6,5,4,3,2,1/E:(1,2)(3,4)(5,6)/CRV:7.3,9.3,12.3,13.3,16.3,17.3,18.3,19.3,20.3,23.1,24.1,25.1/rA:56OO1O1O1OCCC3C3C3CC3CC3CCC3C3C3CCC3CCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s1;;s3s6s7;s2s6;s9;s6;s4s7s10;s7;s5s10;s14;s15;s11;s13;s17;s16;s16;s18;s19;s19;s22;s22;s7;s11;s11;s13;s13;s15;s15;s16;s17;s1;s18;s5;s20;s20;s20;s21;s21;s21;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2359358 0.1394182 0.1059421 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= 305 305 305 305 305 MxSgAt= 56 MxSgA2= 56. 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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= 23436 NPrTT= 118006 LenC2= 19816 LenP2D= 59738. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 320 RedAO= T EigKep= 5.06D-04 NBF= 320 NBsUse= 320 1.00D-06 EigRej= -1.00D+00 NBFU= 320 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= 307 307 307 307 307 MxSgAt= 56 MxSgA2= 56. 1 Closed 1 0 1 -1191.98651866703 -1192.19867711444 -0.212158447408 -1192.34314999740 -0.144472882964 -1189.80144682978 2.541703167623 -1192.41492295793 -2.613476128147 -1192.51472790189 -0.099804943967 -1192.68000210348 -0.165274201582 -1192.71158027821 -0.031578174738 -1192.71847462513 -0.006894346916 -1192.71915126794 -0.000676642807 -1192.71918364287 -0.000032374932 -1192.71919301766 -0.000009374794 -1192.71924367655 -0.000050658885 -1192.71924306223 0.000000614316 -1192.71924430129 -0.000001239059 -1192.71924477086 -0.000000469572 -1192.71924482910 -0.000000058241 -1192.71924483340 -0.000000004293 -1192.71924483399 -0.000000000593 -1192.71924483399 0.000000000005 -1192.71924483400 -0.000000000018 -1192.71924483 21 1.188430304125e+03 -7.844761259234e+03 2.932617615584e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=1335818742. IVT= 330342 IEndB= 330342 NGot= 2818572288 MDV= 1499291467 LenX= 1499291467 LenY= 1499188626 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 51360 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.53650715e-01 2.11383453e-01 -6.37953840e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 8 8 8 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.027133325 0.015519712 -0.008853590 0.011151830 -0.007767228 -0.004274627 0.008458029 -0.018691992 -0.020129038 -0.039487113 -0.011124196 0.022385600 -0.006764638 0.033702323 0.034200512 -0.012761312 0.003757618 -0.006443191 0.003638241 -0.004994666 -0.008267844 -0.010215936 0.005739613 0.026473700 0.015860731 0.002513325 -0.001601037 0.002015504 -0.035347524 0.006079145 0.014203788 -0.000122313 0.012052234 0.024781149 0.031494563 -0.014397861 -0.000224495 -0.011384010 0.002734863 -0.008389295 -0.015094767 -0.026659183 0.010876182 0.004963799 -0.004715773 -0.011028561 0.000033544 0.005535552 0.001548026 -0.012209067 0.010971295 0.003049661 -0.001400752 -0.012809252 0.001698284 0.016591145 -0.009268362 -0.002024182 -0.003383653 0.006247863 0.005282065 0.000061770 -0.004828087 -0.005767954 -0.000869078 0.019640013 -0.007727700 -0.003967627 0.006954615 0.005473244 0.002285330 -0.002706257 0.009775149 0.001571745 -0.003797823 -0.009873679 -0.002394366 -0.000309277 0.005148927 0.003691357 0.008416686 -0.002386045 0.005369680 -0.006389739 -0.007463303 0.000168320 0.002799447 0.008608817 0.000435247 -0.001604649 -0.007469561 0.000194239 0.003806253 0.003109107 -0.005396183 -0.005886455 -0.007771775 0.006041138 0.001741100 0.004433155 -0.006112743 0.001723105 -0.001746371 -0.007554235 0.003988836 -0.007603102 -0.003237111 -0.014225116 0.006775000 0.001074747 -0.005792916 -0.012918769 0.017679839 0.001907529 -0.001292622 0.006819539 -0.000504424 -0.005822760 -0.003651902 -0.000134681 0.003447872 0.000379355 0.004637578 0.002158739 -0.001944846 -0.007777234 -0.002883174 0.006594613 -0.001010605 -0.004900532 -0.003581271 0.001544940 0.003100122 -0.001750717 -0.006934738 0.008121225 0.002400146 0.000390926 -0.001271140 -0.005433455 0.003495174 -0.006691349 0.000819107 0.000495617 0.002585196 -0.000783142 -0.007009723 0.009409845 0.002922968 0.000698087 -0.005958486 -0.006014670 -0.000885903 -0.007985862 0.003610824 0.000230290 0.003354215 0.000606895 -0.005982749 0.006766961 0.002679469 0.002341142 -0.005644745 -0.007927069 0.000761883 -0.007889930 0.002416611 0.000946153 0.039487113 0.010148574 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1192.78904282394 -1192.78906607810 -0.000023254155 -1192.78906273098 0.000003347116 -1192.78906649146 -0.000003760485 -1192.78906660362 -0.000000112156 -1192.78906661319 -0.000000009568 -1192.78906661535 -0.000000002158 -1192.78906661546 -0.000000000115 -1192.78906661536 0.000000000097 -1192.78906662 9 1.186863905050e+03 -7.742456876143e+03 2.882312282141e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=1335818742. IVT= 330342 IEndB= 330342 NGot= 2818572288 MDV= 1499291467 LenX= 1499291467 LenY= 1499188626 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 51360 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 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-9.924672 -9.919685 -9.915813 -9.911496 -9.908121 -9.907745 -9.901757 -9.892768 -9.888189 -9.886526 -9.885531 -9.884882 -9.884124 -9.882748 -1.015823 -0.993226 -0.971426 -0.962373 -0.937347 -0.781510 -0.752292 -0.746165 -0.736081 -0.718079 -0.708823 -0.668195 -0.650612 -0.639250 -0.624927 -0.618525 -0.616780 -0.583196 -0.578944 -0.570098 -0.554099 -0.539217 -0.512651 -0.501444 -0.490548 -0.468500 -0.462906 -0.451088 -0.446105 -0.427700 -0.422034 -0.417829 -0.414394 -0.413696 -0.409101 -0.401338 -0.399797 -0.389511 -0.384782 -0.381783 -0.378638 -0.375708 -0.369839 -0.360789 -0.354179 -0.352118 -0.347629 -0.342368 -0.341301 -0.339895 -0.337132 -0.335167 -0.331918 -0.331070 -0.327643 -0.325985 -0.318766 -0.314912 -0.308541 -0.299758 -0.298185 -0.293226 -0.292108 -0.286046 -0.284821 -0.250715 -0.243431 -0.236926 -0.232115 -0.215429 -0.210580 -0.201765 -0.117189 -0.098258 -0.089482 -0.023651 -0.009997 0.022226 0.048257 0.071985 0.078560 0.086873 0.093577 0.094051 0.098943 0.106464 0.109074 0.111353 0.115301 0.119101 0.120300 0.120577 0.125400 0.126776 0.129550 0.133437 0.139074 0.142366 0.143539 0.147333 0.151243 0.154725 0.159059 0.160788 0.164440 0.168333 0.172947 0.176374 0.178708 0.182460 0.184357 0.188771 0.191398 0.193247 0.194535 0.200316 0.202440 0.206564 0.208238 0.213149 0.218416 0.221491 0.227263 0.229104 0.233840 0.236299 0.244574 0.248086 0.254031 0.260302 0.262891 0.268948 0.273921 0.277765 0.281786 0.292992 0.295629 0.299344 0.304534 0.309040 0.310408 0.317217 0.323848 0.329036 0.331369 0.333601 0.336910 0.342723 0.344959 0.354655 0.359185 0.360219 0.366991 0.372491 0.373598 0.379736 0.386274 0.388955 0.396363 0.404465 0.406248 0.413313 0.418290 0.423961 0.434511 0.435427 0.440101 0.455023 0.457314 0.461628 0.472000 0.473380 0.479205 0.487143 0.492520 0.493091 0.503383 0.511719 0.520225 0.524366 0.533916 0.542721 0.552562 0.559207 0.567093 0.572806 0.587650 0.588859 0.605628 0.620413 0.629204 0.644011 0.647547 0.672281 0.682643 0.705728 0.707910 0.715262 0.726369 0.743516 0.752965 0.771673 0.787644 0.801492 0.809095 0.830752 0.843831 0.849677 0.863270 0.864968 0.877623 0.883108 0.905028 0.912824 0.927199 0.939229 0.953502 0.962154 0.962681 0.972840 0.979346 0.986921 0.995795 1.002251 1.022722 1.032988 1.039307 1.053353 1.056963 1.064859 1.067296 1.071625 1.078389 1.087960 1.100001 1.103468 1.108428 1.114705 1.120275 1.121481 1.133191 1.141315 1.146104 1.155252 1.164049 1.169750 1.178916 1.182889 1.193984 1.200133 1.227640 1.254489 1.274013 1.289284 1.318229 1.328640 1.340383 1.347850 1.356055 1.400267 1.423998 1.425042 1.474072 1.680517 1.701334 1.772576 1.801856 1.826248 22.318865 22.418227 22.422720 22.499744 22.533216 22.560948 22.578372 22.604891 22.612501 22.624335 22.638122 22.643471 22.651043 22.653281 22.658996 22.663399 22.673222 22.691458 22.716857 22.747777 22.761111 41.518973 41.527522 41.537428 41.575508 41.592920 29.114780 29.116566 29.115824 29.116840 29.116213 15.956315 15.954183 15.953700 15.954932 15.956455 15.954402 15.951712 15.956346 15.957877 15.960126 15.954792 15.957098 15.957965 15.955544 15.956214 15.955659 15.955918 15.956925 15.956363 15.956827 15.956068 2.416116 2.516348 2.702124 2.601006 2.667305 1.650941 1.499091 1.479045 1.452603 1.544141 1.574268 1.505505 1.535123 1.591444 1.355893 1.353471 1.343204 1.484611 1.640634 1.790662 1.637893 1.739110 1.427936 1.529965 1.362713 1.410333 1.306083 1.516788 1.265172 1.883342 1.197193 1.478775 1.305816 1.282745 1.196856 1.514375 1.305647 1.297065 1.227851 1.365760 1.199757 1.501677 1.540784 1.501194 1.317471 1.323566 1.569723 1.373660 1.222732 1.470242 1.498258 1.140291 1.340100 1.539216 1.276379 1.366126 1.294229 1.305226 1.361703 1.498609 1.423599 1.371883 2.042684 1.201155 1.385369 2.424276 1.963762 2.198595 2.193038 2.381667 1.401513 1.192871 2.037316 2.125904 2.083384 1.445120 1.417084 1.928137 1.884529 1.238756 1.206632 1.231684 1.139695 1.272879 1.423708 1.117745 1.197332 1.265180 1.235945 1.177489 1.232786 1.310279 1.230968 1.538722 1.157704 1.197857 1.204414 1.454480 1.080307 1.252601 1.122558 1.273667 1.136301 1.292999 1.257376 1.344745 1.497897 1.362310 1.438195 1.323880 1.307385 1.357723 1.367772 1.519895 1.308304 1.156486 1.638753 1.518663 1.287851 1.474011 1.285028 1.743897 1.724987 1.468032 1.460274 1.690663 1.497186 1.517533 1.685362 1.415090 1.417472 1.466753 1.607414 1.667608 1.451036 1.630629 1.628336 1.794081 1.728328 1.874070 1.553162 1.749486 1.829029 1.533934 1.742979 1.529953 1.347902 1.602053 1.381312 2.059329 1.811686 1.938994 1.776355 1.865948 2.333354 1.955666 2.431601 2.239783 2.072299 1.905656 2.034037 1.814219 2.005053 2.180343 1.996565 2.075224 2.179669 2.148078 2.158867 2.170670 2.145765 2.487837 2.127076 2.296272 2.218996 2.446032 2.566606 2.333703 2.114446 2.119873 2.595293 2.244372 2.205502 2.115913 2.308593 2.318426 2.186669 2.116419 2.215644 2.370729 2.397030 2.184049 2.162626 2.232548 2.116018 2.176626 2.277084 2.432533 2.213844 2.335713 2.376296 2.565686 2.428638 2.325391 2.467549 2.697742 2.572340 2.950727 2.962264 2.831256 2.771857 2.721416 2.814545 2.857574 2.744433 2.990179 2.924941 3.064629 3.036192 2.823372 2.777121 2.963379 2.787609 2.859314 2.860372 2.670846 2.694725 2.683399 2.903542 2.871250 2.701686 2.761184 2.703253 2.720988 2.791586 2.796088 2.789185 2.714896 2.720099 2.688459 2.713440 2.692633 2.708918 2.856802 2.752339 2.812394 2.853849 2.880717 2.814387 2.793199 2.752696 2.919596 2.891990 2.807249 2.692643 2.716598 3.083250 2.764009 2.955992 2.953753 2.912492 2.940146 2.977249 5.212328 5.274728 5.152255 5.295073 5.219105 57.416560 57.408028 57.409280 57.416968 57.413132 57.407824 57.414977 57.390506 57.385431 57.398588 57.397311 57.396784 57.398561 57.393164 57.394877 57.379378 57.389898 57.386291 57.389099 57.395834 57.397751 105.843486 105.844953 105.842154 105.842249 105.839770 1.186863905050D+03 PT28555.200S Tue Sep 5 17:57:44 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 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 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 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S|49 H 1S|2S|50 H 1S|2S|51 H 1S|2S|52 H 1S|2S|53 H 1S|2S|54 H 1S|2S|55 H 1S|2S|56 H 1S|2S 1.13229 0.85942 0.94281 0.92709 1.14172 1.36587 0.95658 0.36502 0.51918 0.19333 1.13231 0.85937 0.95453 0.88743 1.17985 1.01794 1.26390 0.35227 0.22549 0.46822 1.13252 0.85910 0.97841 0.86590 1.08783 1.19708 1.09309 0.33077 0.28775 0.29110 1.13246 0.85915 0.97109 0.87086 1.09252 1.28959 1.01277 0.23374 0.39865 0.31496 1.13252 0.85912 0.97955 0.85666 1.21200 1.06820 1.09866 0.38182 0.28824 0.25397 1.17433 0.81364 0.73952 0.54908 0.87205 0.90923 0.79185 0.04889 -0.13153 -0.04555 1.17421 0.81385 0.72593 0.61500 0.88671 0.89241 0.90637 0.12422 0.04649 0.16367 1.17457 0.81359 0.78647 0.37827 0.77614 0.90175 0.80267 0.17152 0.05696 0.14631 1.17445 0.81364 0.76778 0.37110 0.95168 0.78127 0.79286 0.04191 0.02310 0.21042 1.17420 0.81375 0.73978 0.44681 0.90783 0.89852 0.85945 -0.04042 0.03695 0.22560 1.17420 0.81405 0.72587 0.66546 0.87463 0.93590 0.89399 0.13163 0.20300 0.18738 1.17456 0.81355 0.78737 0.38579 0.85876 0.88589 0.74161 0.04584 0.04599 0.13667 1.17419 0.81415 0.72269 0.66400 0.92479 0.85891 0.91940 0.18363 0.11442 0.13767 1.17457 0.81365 0.78622 0.42364 0.85035 0.78800 0.84555 0.12894 0.13909 0.07067 1.17426 0.81406 0.72922 0.64258 0.88856 0.92541 0.88011 0.10530 0.18948 0.13796 1.17430 0.81414 0.72746 0.54133 0.84093 0.90816 0.87540 0.01585 0.13040 0.00229 1.17435 0.81398 0.74553 0.48780 0.88502 0.87860 0.85891 0.09717 0.17956 0.19933 1.17436 0.81398 0.74546 0.50581 0.91607 0.80267 0.89974 0.03420 0.27125 0.20326 1.17447 0.81402 0.76248 0.35449 0.89230 0.85791 0.80023 -0.02499 -0.11624 0.05881 1.17421 0.81430 0.72544 0.69054 0.91241 0.91758 0.89846 0.20686 0.20056 0.17823 1.17423 0.81427 0.72651 0.68813 0.90358 0.92595 0.89077 0.19152 0.23726 0.16819 1.17445 0.81401 0.75724 0.36363 0.91971 0.75815 0.87936 -0.05568 0.19736 -0.19161 1.17418 0.81429 0.72725 0.71412 0.90889 0.90478 0.93341 0.19676 0.18175 0.23807 1.17417 0.81427 0.72630 0.72051 0.93435 0.90172 0.91169 0.23737 0.18349 0.19821 1.17418 0.81427 0.72653 0.71737 0.92041 0.92656 0.89739 0.22696 0.22377 0.17462 1.17417 0.81427 0.72681 0.71542 0.92183 0.92015 0.90438 0.24315 0.19689 0.17522 0.50809 0.19483 0.51166 0.21558 0.51551 0.24286 0.51101 0.24212 0.51790 0.23813 0.51640 0.25973 0.51234 0.25102 0.52007 0.22720 0.52250 0.25926 0.49586 0.15703 0.52117 0.21527 0.49040 0.13203 0.51403 0.27820 0.51553 0.27399 0.51468 0.22017 0.51626 0.27023 0.51429 0.27201 0.51441 0.26090 0.51144 0.25860 0.51208 0.26844 0.51460 0.25531 0.51638 0.22421 0.51123 0.26253 0.51344 0.27790 0.51209 0.26356 0.51321 0.26658 0.51476 0.25652 0.51725 0.23111 0.51280 0.27432 0.51229 0.27280 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 54 55 56 O O O O O C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.403316 -0.341294 -0.123545 -0.175801 -0.130727 0.278490 -0.348852 -0.008250 0.071791 -0.062463 -0.606099 0.123970 -0.513864 -0.020667 -0.486937 -0.030263 -0.320248 -0.366805 0.426528 -0.718580 -0.720415 0.383363 -0.793491 -0.802081 -0.802064 -0.792289 0.297082 0.272761 0.241629 0.246879 0.243967 0.223869 0.236644 0.252724 0.218235 0.347114 0.263567 0.377571 0.207769 0.210482 0.265152 0.213517 0.213699 0.224692 0.229956 0.219476 0.230099 0.259410 0.226234 0.208668 0.224351 0.220209 0.228718 0.251643 0.212882 0.214911 0.00000 -10.02136 -10.01738 -10.01491 -10.01069 -9.99212 -9.94259 -9.94224 -9.92467 -9.91969 -9.91581 -9.91150 -9.90812 -9.90774 -9.90176 -9.89277 -9.88819 -9.88653 -9.88553 -9.88488 -9.88412 -9.88275 -1.01582 -0.99323 -0.97143 -0.96237 -0.93735 -0.78151 -0.75229 -0.74616 -0.73608 -0.71808 -0.70882 -0.66820 -0.65061 -0.63925 -0.62493 -0.61853 -0.61678 -0.58320 -0.57894 -0.57010 -0.55410 -0.53922 -0.51265 -0.50144 -0.49055 -0.46850 -0.46291 -0.45109 -0.44611 -0.42770 -0.42203 -0.41783 -0.41439 -0.41370 -0.40910 -0.40134 -0.39980 -0.38951 -0.38478 -0.38178 -0.37864 -0.37571 -0.36984 -0.36079 -0.35418 -0.35212 -0.34763 -0.34237 -0.34130 -0.33989 -0.33713 -0.33517 -0.33192 -0.33107 -0.32764 -0.32598 -0.31877 -0.31491 -0.30854 -0.29976 -0.29818 -0.29323 -0.29211 -0.28605 -0.28482 -0.25071 -0.24343 -0.23693 -0.23212 -0.21543 -0.21058 -0.20176 -0.11719 -0.09826 -0.08948 -0.02365 -0.01000 0.02223 0.04826 0.07198 0.07856 0.08687 0.09358 0.09405 0.09894 0.10646 0.10907 0.11135 0.11530 0.11910 0.12030 0.12058 0.12540 0.12678 0.12955 0.13344 0.13907 0.14237 0.14354 0.14733 0.15124 0.15472 0.15906 0.16079 0.16444 0.16833 0.17295 0.17637 0.17871 0.18246 0.18436 0.18877 0.19140 0.19325 0.19453 0.20032 0.20244 0.20656 0.20824 0.21315 0.21842 0.22149 0.22726 0.22910 0.23384 0.23630 0.24457 0.24809 0.25403 0.26030 0.26289 0.26895 0.27392 0.27777 0.28179 0.29299 0.29563 0.29934 0.30453 0.30904 0.31041 0.31722 0.32385 0.32904 0.33137 0.33360 0.33691 0.34272 0.34496 0.35466 0.35918 0.36022 0.36699 0.37249 0.37360 0.37974 0.38627 0.38896 0.39636 0.40446 0.40625 0.41331 0.41829 0.42396 0.43451 0.43543 0.44010 0.45502 0.45731 0.46163 0.47200 0.47338 0.47921 0.48714 0.49252 0.49309 0.50338 0.51172 0.52022 0.52437 0.53392 0.54272 0.55256 0.55921 0.56709 0.57281 0.58765 0.58886 0.60563 0.62041 0.62920 0.64401 0.64755 0.67228 0.68264 0.70573 0.70791 0.71526 0.72637 0.74352 0.75297 0.77167 0.78764 0.80149 0.80909 0.83075 0.84383 0.84968 0.86327 0.86497 0.87762 0.88311 0.90503 0.91282 0.92720 0.93923 0.95350 0.96215 0.96268 0.97284 0.97935 0.98692 0.99580 1.00225 1.02272 1.03299 1.03931 1.05335 1.05696 1.06486 1.06730 1.07163 1.07839 1.08796 1.10000 1.10347 1.10843 1.11470 1.12027 1.12148 1.13319 1.14131 1.14610 1.15525 1.16405 1.16975 1.17892 1.18289 1.19398 1.20013 1.22764 1.25449 1.27401 1.28928 1.31823 1.32864 1.34038 1.34785 1.35606 1.40027 1.42400 1.42504 1.47407 1.68052 1.70133 1.77258 1.80186 1.82625 22.31886 22.41823 22.42272 22.49974 22.53322 22.56095 22.57837 22.60489 22.61250 22.62433 22.63812 22.64347 22.65104 22.65328 22.65900 22.66340 22.67322 22.69146 22.71686 22.74778 22.76111 41.51897 41.52752 41.53743 41.57551 41.59292 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 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-0.000000676 -0.000002445 0.000004616 -0.000002160 -0.000002473 -0.000005015 -0.000000032 0.000011157 -0.000007859 0.000014453 -0.000001031 0.000008577 -0.000001065 -0.000003739 -0.000005077 -0.000005611 -0.000006243 -0.000002324 0.000002272 -0.000006718 -0.000004185 0.000012025 0.000002678 -0.000003349 0.000000337 0.000002012 -0.000000433 -0.000005317 0.000000662 -0.000002214 -0.000001566 0.000002010 0.000000765 -0.000000944 -0.000005523 -0.000000969 0.000003928 -0.000006962 -0.000001020 0.000000737 0.000001878 0.000002437 -0.000000712 0.000002049 0.000004064 -0.000004878 0.000000396 0.000003664 -0.000004745 0.000003318 -0.000010107 -0.000005194 -0.000000340 -0.000001310 -0.000006655 0.000006646 -0.000006675 -0.000005444 -0.000000213 -0.000002164 0.000003546 -0.000003218 -0.000004751 0.000000899 -0.000002017 0.000000305 0.000004364 -0.000000503 -0.000002642 0.000000792 -0.000001920 0.000002559 -0.000001248 0.000004361 0.000004309 0.000004430 332.22169999999977 AuxInfo=1/0/N:25,26,23,24,20,21,18,13,17,11,15,22,19,16,7,14,10,12,8,9,6,5,4,3,2,1/E:(1,2)(3,4)(5,6)/CRV:7.3,9.3,12.3,13.3,16.3,17.3,18.3,19.3,20.3,23.1,24.1,25.1/rA:56OO1O1O1OCCC3C3C3CC3CC3CCC3C3C3CCC3CCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s1;;s3s6s7;s2s6;s9;s6;s4s7s10;s7;s5s10;s14;s15;s11;s13;s17;s16;s16;s18;s19;s19;s22;s22;s7;s11;s11;s13;s13;s15;s15;s16;s17;s1;s18;s5;s20;s20;s20;s21;s21;s21;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2105 CBGUSER 000160467 EM64L-G09RevD.01 5-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 162 C1[X(C21H30O5)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 332.22169999999977 0 1 AuxInfo=1/0/N:25,26,23,24,20,21,18,13,17,11,15,22,19,16,7,14,10,12,8,9,6,5,4,3,2,1/E:(1,2)(3,4)(5,6)/CRV:7.3,9.3,12.3,13.3,16.3,17.3,18.3,19.3,20.3,23.1,24.1,25.1/rA:56OO1O1O1OCCC3C3C3CC3CC3CCC3C3C3CCC3CCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s1;;s3s6s7;s2s6;s9;s6;s4s7s10;s7;s5s10;s14;s15;s11;s13;s17;s16;s16;s18;s19;s19;s22;s22;s7;s11;s11;s13;s13;s15;s15;s16;s17;s1;s18;s5;s20;s20;s20;s21;s21;s21;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-28529.inp" -scrdir="/scratch/" chk=000160467-Freq.chk nprocshared=8 mem=21GB #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 000160467 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 16 16 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000275 0.000066 0.067794 0.023117 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.004729e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2480.4916087953 320 744 320 98 98 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 56 56 56 1.00e+00 60 F C21H30O5 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 0 0 0 332.22169999999977 AuxInfo=1/0/N:25,26,23,24,20,21,18,13,17,11,15,22,19,16,7,14,10,12,8,9,6,5,4,3,2,1/E:(1,2)(3,4)(5,6)/CRV:7.3,9.3,12.3,13.3,16.3,17.3,18.3,19.3,20.3,23.1,24.1,25.1/rA:56OO1O1O1OCCC3C3C3CC3CC3CCC3C3C3CCC3CCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s1;;s3s6s7;s2s6;s9;s6;s4s7s10;s7;s5s10;s14;s15;s11;s13;s17;s16;s16;s18;s19;s19;s22;s22;s7;s11;s11;s13;s13;s15;s15;s16;s17;s1;s18;s5;s20;s20;s20;s21;s21;s21;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2359358 0.1394182 0.1059421 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= 23436 NPrTT= 118006 LenC2= 19816 LenP2D= 59738. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 320 RedAO= T EigKep= 5.06D-04 NBF= 320 NBsUse= 320 1.00D-06 EigRej= -1.00D+00 NBFU= 320 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= 307 307 307 307 307 MxSgAt= 56 MxSgA2= 56. 1 Closed 1 0 1 -1192.11099727217 -1192.22834703509 -0.117349762913 -1191.82887961497 0.399467420119 -1190.39904335723 1.429836257736 -1190.39912153740 -0.000078180168 -1189.28458901640 1.114532520999 -1189.67139521567 -0.386806199269 -1181.20476304490 8.466632170770 -1192.17607546205 -10.971312417146 -1192.32538647908 -0.149311017030 -1192.71456385328 -0.389177374200 -1192.75387028023 -0.039306426953 -1192.78360292766 -0.029732647429 -1192.78792319695 -0.004320269295 -1192.78886093697 -0.000937740018 -1192.78892949631 -0.000068559338 -1192.78895217791 -0.000022681600 -1192.78896449607 -0.000012318158 -1192.78896567411 -0.000001178048 -1192.78896592137 -0.000000247255 -1192.78896594526 -0.000000023891 -1192.78896594747 -0.000000002207 -1192.78896594762 -0.000000000150 -1192.78896594771 -0.000000000088 -1192.78896594771 -0.000000000007 -1192.78896595 25 1.186864383309e+03 -7.742457437051e+03 2.882312478998e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=1335819278. IVT= 330878 IEndB= 330878 NGot= 2818572288 MDV= 1499290931 LenX= 1499290931 LenY= 1499188090 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 51360 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 56. Will process 57 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=111111 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= 2818571404 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=1335504708. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 51360 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 171 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 168 vectors produced by pass 0 Test12= 2.18D-14 1.00D-09 XBig12= 5.98D+02 8.95D+00. AX will form 168 AO Fock derivatives at one time. 168 vectors produced by pass 1 Test12= 2.18D-14 1.00D-09 XBig12= 1.96D+02 3.10D+00. 168 vectors produced by pass 2 Test12= 2.18D-14 1.00D-09 XBig12= 2.71D-01 3.65D-02. 168 vectors produced by pass 3 Test12= 2.18D-14 1.00D-09 XBig12= 1.53D-04 6.24D-04. 92 vectors produced by pass 4 Test12= 2.18D-14 1.00D-09 XBig12= 1.10D-08 5.87D-06. 8 vectors produced by pass 5 Test12= 2.18D-14 1.00D-09 XBig12= 7.84D-13 8.10D-08. 3 vectors produced by pass 6 Test12= 2.18D-14 1.00D-09 XBig12= 6.83D-16 1.89D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 775 with 171 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 258.23 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 338.784 5.657 232.053 6.107 -12.390 203.853 565.538 18.728 388.796 43.058 -56.055 412.138 (Enter /mnt/data/applications/G09/g09/l716.exe) PT6930.300S Tue Sep 5 18:12:26 2017 -18.80906 -18.79115 -18.79066 -18.76547 -18.76539 -10.02136 -10.01740 -10.01491 -10.01067 -9.99213 -9.94260 -9.94225 -9.92467 -9.91964 -9.91579 -9.91148 -9.90812 -9.90775 -9.90173 -9.89276 -9.88819 -9.88652 -9.88552 -9.88489 -9.88412 -9.88276 -1.01582 -0.99323 -0.97142 -0.96237 -0.93735 -0.78152 -0.75229 -0.74616 -0.73608 -0.71808 -0.70882 -0.66819 -0.65061 -0.63925 -0.62492 -0.61853 -0.61677 -0.58320 -0.57894 -0.57010 -0.55410 -0.53922 -0.51265 -0.50144 -0.49055 -0.46850 -0.46291 -0.45109 -0.44611 -0.42770 -0.42203 -0.41782 -0.41439 -0.41369 -0.40910 -0.40134 -0.39979 -0.38951 -0.38478 -0.38178 -0.37864 -0.37571 -0.36984 -0.36079 -0.35418 -0.35211 -0.34763 -0.34237 -0.34130 -0.33989 -0.33713 -0.33517 -0.33192 -0.33107 -0.32764 -0.32598 -0.31876 -0.31492 -0.30854 -0.29975 -0.29818 -0.29322 -0.29211 -0.28604 -0.28482 -0.25071 -0.24343 -0.23692 -0.23211 -0.21543 -0.21055 -0.20177 -0.11719 -0.09826 -0.08949 -0.02362 -0.01000 0.02223 0.04826 0.07199 0.07859 0.08687 0.09358 0.09406 0.09895 0.10648 0.10909 0.11136 0.11533 0.11912 0.12030 0.12058 0.12541 0.12678 0.12957 0.13345 0.13908 0.14237 0.14355 0.14734 0.15125 0.15473 0.15906 0.16081 0.16443 0.16834 0.17295 0.17637 0.17871 0.18247 0.18437 0.18878 0.19140 0.19325 0.19453 0.20032 0.20244 0.20657 0.20824 0.21315 0.21842 0.22150 0.22726 0.22909 0.23383 0.23632 0.24460 0.24809 0.25403 0.26031 0.26290 0.26897 0.27393 0.27775 0.28181 0.29306 0.29566 0.29934 0.30454 0.30907 0.31043 0.31724 0.32386 0.32905 0.33140 0.33362 0.33695 0.34271 0.34499 0.35468 0.35920 0.36023 0.36701 0.37254 0.37361 0.37972 0.38630 0.38895 0.39635 0.40448 0.40625 0.41333 0.41830 0.42396 0.43452 0.43547 0.44010 0.45505 0.45733 0.46164 0.47202 0.47342 0.47924 0.48717 0.49255 0.49313 0.50337 0.51174 0.52027 0.52432 0.53392 0.54273 0.55260 0.55926 0.56710 0.57283 0.58765 0.58887 0.60568 0.62040 0.62918 0.64403 0.64752 0.67228 0.68265 0.70569 0.70788 0.71528 0.72635 0.74350 0.75302 0.77170 0.78763 0.80153 0.80911 0.83078 0.84386 0.84969 0.86326 0.86498 0.87762 0.88313 0.90503 0.91285 0.92721 0.93923 0.95350 0.96215 0.96269 0.97284 0.97935 0.98694 0.99579 1.00227 1.02272 1.03300 1.03932 1.05335 1.05699 1.06487 1.06731 1.07163 1.07839 1.08797 1.10001 1.10348 1.10844 1.11469 1.12029 1.12148 1.13319 1.14132 1.14611 1.15527 1.16406 1.16975 1.17889 1.18289 1.19399 1.20013 1.22764 1.25450 1.27403 1.28929 1.31823 1.32866 1.34037 1.34784 1.35608 1.40027 1.42403 1.42507 1.47408 1.68052 1.70134 1.77257 1.80188 1.82626 22.31887 22.41824 22.42273 22.49974 22.53322 22.56094 22.57837 22.60490 22.61249 22.62434 22.63813 22.64347 22.65105 22.65328 22.65899 22.66341 22.67322 22.69146 22.71685 22.74781 22.76110 41.51897 41.52752 41.53743 41.57552 41.59292 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 54 55 56 O O O O O C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.439248 -0.300445 -0.200490 -0.233332 -0.344199 0.079717 -0.301968 0.040734 0.256492 -0.125120 -0.555381 0.076921 -0.499625 0.298754 -0.498141 -0.061440 -0.282979 -0.319040 0.393491 -0.697894 -0.707825 0.376517 -0.783561 -0.798501 -0.789686 -0.803515 0.273788 0.259291 0.232169 0.232506 0.241558 0.255649 0.230187 0.245497 0.209463 0.374972 0.248613 0.376908 0.210384 0.213618 0.229347 0.230001 0.206248 0.219477 0.225475 0.219685 0.227922 0.265004 0.221331 0.217736 0.216873 0.217571 0.231595 0.254202 0.220862 0.211833 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 O O O O O C C C C C C C C C C C C C C C C C C C C C -0.064276 -0.300445 -0.200490 -0.233332 0.032709 0.079717 -0.028180 0.040734 0.256492 -0.125120 -0.063921 0.076921 -0.025561 0.298754 -0.012305 0.184057 -0.073516 -0.070428 0.393491 -0.044545 -0.052098 0.376517 -0.110479 -0.094430 -0.123647 -0.116618 0.00000 -1.38799241e-01 -7.58057985e-02 -1.11206262e+00 3.38783739e+02 5.65712982e+00 2.32053202e+02 6.10730637e+00 -1.23896775e+01 2.03852611e+02 -13.0425 -8.1472 0.0008 0.0008 0.0010 6.3703 8.2784 12.3800 20.4608 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -5.2153 11.7192 20.2308 30.2591 36.3620 47.3835 51.4508 60.2999 69.7252 80.8273 86.0790 92.5625 100.3778 104.8791 134.7447 145.8458 174.8207 178.7399 180.0314 189.8732 204.0643 222.3885 230.9380 236.2284 263.2633 287.0441 298.5218 309.4888 326.6169 333.2164 351.9824 361.9046 373.4031 377.8787 383.0886 391.2503 396.5807 412.3851 423.8648 431.9333 451.8626 458.9841 473.0641 489.3723 506.6290 523.0736 550.2439 571.1703 606.1568 634.6583 678.1449 701.0183 744.2995 771.3357 774.4284 797.4836 827.2948 831.1952 847.7819 870.1769 880.0566 896.6688 905.0459 918.9234 933.3049 945.9314 951.2410 952.0837 956.0605 959.5320 986.7177 987.4503 995.7918 998.5142 1025.2575 1047.8109 1057.3282 1075.7020 1083.7361 1084.1522 1105.4373 1109.9397 1120.0223 1127.2729 1148.6019 1164.3126 1169.7352 1179.1600 1182.9600 1209.7597 1219.8130 1234.4595 1246.1416 1258.6954 1272.8636 1275.3321 1279.8875 1308.2902 1315.5105 1325.6131 1329.9580 1348.4221 1362.1401 1364.0741 1379.9268 1385.8725 1388.5166 1389.8294 1397.6789 1398.7270 1401.9073 1439.2133 1447.6643 1448.1350 1453.0609 1454.0777 1463.1643 1464.6038 1466.5768 1468.4897 1469.6342 1471.1234 1479.7209 1482.7269 1483.2693 1488.3808 1493.9076 1555.8041 1595.1817 1616.2989 1684.7435 1693.0261 1965.8466 2923.7510 2958.8197 2963.0882 2965.2585 2969.1202 2971.3837 2976.5774 2997.3891 3004.9899 3006.3242 3015.2619 3030.0529 3033.3781 3035.8224 3040.0003 3064.6603 3064.6656 3073.7072 3076.2138 3080.0950 3080.3164 3081.3003 3084.8146 3085.4290 3089.1134 3101.9014 3106.9761 3116.8054 3411.6872 4.1566 3.7315 4.3290 3.0381 3.3145 3.0411 2.9070 2.2957 4.2498 1.4773 4.2757 2.3459 2.6094 1.6427 5.0625 2.3344 1.3786 1.6284 1.4533 1.5928 5.3716 2.5929 2.8634 1.5340 3.7123 3.4610 2.6464 2.9430 5.3344 2.1139 4.0810 3.0884 2.1985 2.7837 2.9404 1.7043 3.2991 3.7543 2.0955 3.0876 2.4104 3.9602 4.2744 3.4348 2.9572 3.1872 3.1896 3.7187 5.6734 6.0073 4.8828 4.1339 3.8202 2.9663 3.9509 2.9661 4.2439 3.2883 1.5685 2.1110 1.5872 2.5683 2.3313 1.3341 2.1471 2.1170 1.3901 1.5955 1.7587 2.9380 1.3793 2.0780 2.4956 1.3889 2.2328 2.4255 2.2917 1.9613 1.6954 1.6789 1.9462 1.6902 2.2237 2.6172 1.8593 1.8278 1.4794 1.1002 1.7385 2.6212 1.3684 2.4257 2.5121 1.9274 1.4472 1.3193 1.5535 2.3427 1.2885 2.0385 1.5072 1.5147 1.4346 1.4243 1.2089 3.5583 1.2844 1.2881 1.2175 1.2276 1.2440 1.3267 1.0582 1.0917 1.0849 1.0608 1.0584 1.0717 1.0549 1.0554 1.0714 1.0628 1.1568 1.1299 1.0697 1.0728 2.7006 9.1937 2.4204 9.2245 6.1969 6.3671 1.0893 1.0787 1.0374 1.0374 1.0392 1.0402 1.0356 1.0362 1.0622 1.0720 1.0654 1.0694 1.0968 1.0960 1.0965 1.0958 1.0938 1.0996 1.0993 1.0997 1.0993 1.0983 1.0983 1.0949 1.0939 1.1030 1.0941 1.0929 1.0958 1.0642 0.0001 0.0003 0.0010 0.0016 0.0026 0.0040 0.0045 0.0049 0.0122 0.0057 0.0187 0.0118 0.0155 0.0106 0.0542 0.0293 0.0248 0.0307 0.0278 0.0338 0.1318 0.0756 0.0900 0.0504 0.1516 0.1680 0.1390 0.1661 0.3353 0.1383 0.2979 0.2383 0.1806 0.2342 0.2542 0.1537 0.3057 0.3762 0.2218 0.3394 0.2900 0.4915 0.5636 0.4847 0.4472 0.5138 0.5690 0.7148 1.2282 1.4256 1.3230 1.1969 1.2469 1.0398 1.3961 1.1114 1.7113 1.3385 0.6642 0.9418 0.7243 1.2166 1.1251 0.6637 1.1019 1.1160 0.7411 0.8521 0.9471 1.5937 0.7912 1.1938 1.4580 0.8159 1.3828 1.5690 1.5095 1.3371 1.1732 1.1627 1.4012 1.2268 1.6435 1.9595 1.4452 1.4599 1.1926 0.9013 1.4334 2.2602 1.1996 2.1779 2.2984 1.7992 1.3815 1.2642 1.4993 2.3625 1.3138 2.1105 1.5708 1.6226 1.5683 1.5614 1.3563 4.0266 1.4590 1.4660 1.4013 1.4150 1.4405 1.6191 1.3066 1.3489 1.3496 1.3214 1.3351 1.3545 1.3368 1.3409 1.3634 1.3552 1.4924 1.4636 1.3866 1.4002 3.5510 13.1114 3.6288 14.1983 10.3631 10.7527 2.4803 5.4327 5.3511 5.3666 5.3835 5.4026 5.3871 5.4090 5.6227 5.7034 5.6734 5.7283 5.9330 5.9417 5.9542 5.9667 6.0526 6.0849 6.1190 6.1315 6.1445 6.1398 6.1437 6.1390 6.1355 6.2016 6.2024 6.2157 6.2718 7.2978 0.1239 0.5463 0.2162 0.1273 0.1965 0.5620 0.1137 0.6542 0.3976 1.5356 2.2676 0.5680 0.3110 0.3784 1.0214 3.4295 0.2419 0.8224 1.0066 0.1107 1.0083 0.7646 9.2361 1.9752 3.7734 1.4752 1.4148 11.1910 12.1832 7.3030 22.7442 2.9125 8.6678 4.3403 16.5895 54.8382 19.9109 8.3146 2.8483 27.2232 3.4698 39.3170 10.5312 9.2548 3.5653 14.6193 2.4209 6.0460 3.2511 2.8917 2.1163 10.6736 1.6067 3.9172 2.0954 15.0420 10.1769 45.4245 18.0376 31.1717 4.2963 17.5300 3.2154 3.3114 4.1601 7.0148 1.7257 13.0831 8.3058 76.9275 5.5191 16.1396 11.9417 11.8287 5.2095 6.9270 35.1225 26.8389 8.2792 6.5681 21.3597 96.4956 49.2406 7.8809 1.0875 50.4266 28.1793 85.3941 7.9505 21.2196 20.2706 17.1900 27.6038 13.0973 10.3502 7.5445 14.2462 22.4729 30.9497 20.7093 15.1854 73.6769 1.5608 2.6346 22.2724 112.1072 26.6141 24.8945 25.9114 12.7236 25.2588 45.0383 6.5926 24.6054 10.7167 5.5309 19.8553 39.4199 45.7495 11.9070 9.2662 14.1281 38.5993 42.2829 16.8037 7.5665 559.5576 166.0965 577.8434 98.0866 43.6744 9.1880 329.2915 10.8384 30.7387 26.4868 54.5514 60.5517 32.1083 31.8981 22.6110 1.4838 23.5944 14.8691 3.0169 51.8961 0.7181 41.7242 4.5953 3.4627 51.7869 28.0115 48.1805 1.1575 24.3736 49.7887 1.0235 22.7549 11.0727 27.7904 16.9237 39.5887 8 8 8 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.01 0.03 -0.01 -0.04 0.12 0.05 0.04 0.03 -0.04 0.09 -0.04 -0.12 -0.05 0.13 0.02 0.00 0.04 0.00 0.02 0.04 -0.02 0.03 0.03 -0.02 -0.01 0.07 0.01 0.01 0.05 -0.02 -0.02 0.00 0.00 0.04 0.01 -0.06 -0.01 0.04 0.04 -0.01 0.08 -0.02 0.01 0.06 -0.07 0.05 -0.03 0.00 -0.01 -0.03 -0.01 -0.03 -0.04 0.07 -0.01 -0.07 -0.02 -0.04 -0.01 0.12 0.10 -0.01 -0.11 -0.04 -0.09 0.08 0.00 -0.10 -0.03 -0.03 -0.07 -0.01 -0.06 -0.18 0.12 -0.04 -0.08 0.07 0.03 0.10 -0.04 -0.04 0.00 0.01 -0.03 0.01 0.01 -0.03 0.07 0.07 -0.01 0.05 0.03 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