Gaussian 09 GINC-KIMIK2098 CBGUSER 000005407 EM64L-G09RevD.01 14-Apr-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 276.20149999999984 0 1 AuxInfo=1/0/N:16,15,14,11,12,18,21,9,17,10,20,13,22,4,5,6,19,8,7,3,2,1/CRV:7.3,9.3,11.3,12.3,13.3,17.3,20.1,21.1/rA:46OO1O1CCCCCCCCCC3CCCC3CC3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s1s6;s5;s5;s7s9;s4;s6;s8;s11s13;s7;s8;s8;s12;s1s2s18;s13;s17;s3s20s21;s4;s5;s6;s9;s9;s10;s10;s11;s11;s12;s12;s14;s14;s15;s15;s15;s16;s16;s16;s17;s18;s18;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-6863.inp" -scrdir="/scratch/" chk=000005407.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 000005407 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 16 16 16 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 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 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 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 (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 1 1 2 3 4 4 4 4 5 5 5 6 6 6 7 7 8 8 8 9 9 9 10 10 11 11 11 12 12 12 13 13 14 14 15 15 15 16 16 16 17 17 18 18 18 20 20 21 21 7 19 19 22 5 6 11 23 8 9 24 7 12 25 10 15 13 16 17 10 26 27 28 29 14 30 31 18 32 33 14 20 34 35 36 37 38 39 40 41 21 42 19 43 44 22 45 22 46 1.4529 1.3541 1.2295 1.2264 1.5617 1.5665 1.5425 1.0971 1.5764 1.5407 1.1021 1.5441 1.533 1.099 1.5365 1.5411 1.5286 1.5458 1.5239 1.5239 1.0962 1.0941 1.0978 1.0977 1.5238 1.0946 1.0979 1.5166 1.0963 1.0941 1.5037 1.3422 1.096 1.097 1.0969 1.0943 1.0947 1.0963 1.0977 1.0943 1.3367 1.0873 1.5087 1.0962 1.0959 1.4766 1.0849 1.4738 1.0837 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 5 5 5 6 6 11 4 4 4 8 8 9 4 4 4 7 7 12 1 1 1 6 6 10 5 5 5 13 13 16 5 5 5 10 10 26 7 7 7 9 9 28 4 4 4 14 14 30 6 6 6 18 18 32 8 8 14 11 11 11 13 13 34 7 7 7 36 36 37 8 8 8 39 39 40 8 8 21 12 12 12 19 19 43 1 1 2 13 13 22 17 17 22 3 3 20 1 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 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 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 19 6 11 23 11 23 23 8 9 24 9 24 24 7 12 25 12 25 25 6 10 15 10 15 15 13 16 17 16 17 17 10 26 27 26 27 27 9 28 29 28 29 29 14 30 31 30 31 31 18 32 33 32 33 33 14 20 20 13 34 35 34 35 35 36 37 38 37 38 38 39 40 41 40 41 41 21 42 42 19 43 44 43 44 44 2 18 18 22 45 45 22 46 46 20 21 21 122.9521 111.3163 110.6786 107.6359 111.1324 108.4054 107.5037 113.3629 108.8055 106.8555 113.4882 106.8833 107.0261 112.443 112.7392 107.435 107.5049 108.5612 108.0075 110.8247 107.1343 107.0208 111.0491 113.1245 107.4005 107.9962 112.4095 110.244 109.1297 111.0302 106.0544 111.3393 110.5709 111.086 109.2971 107.5041 106.8903 112.9017 109.996 109.9152 108.9237 107.7955 107.1202 112.7849 110.602 109.5798 107.2955 109.5148 106.8714 111.6023 109.736 111.9412 109.1325 109.9227 104.2252 115.8926 123.9574 120.104 110.2614 110.2136 108.7807 109.9914 111.4398 106.0685 110.5277 112.3878 111.4693 105.238 108.1781 108.7717 111.8709 111.1594 112.597 106.7796 107.0416 107.0619 125.3542 117.8321 116.7815 115.7323 108.5863 109.8023 107.9434 107.0152 107.4562 121.1397 117.6456 120.9416 121.4283 121.8135 116.749 120.4747 121.3756 118.1447 121.1569 121.1453 117.6966 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 D154 D155 D156 D157 D158 D159 D160 D161 D162 19 19 19 7 7 6 6 6 11 11 11 23 23 23 5 5 5 11 11 11 23 23 23 5 5 5 6 6 6 23 23 23 4 4 4 9 9 9 24 24 24 4 4 4 8 8 8 24 24 24 4 4 4 12 12 12 25 25 25 4 4 4 7 7 7 25 25 25 1 1 1 6 6 6 15 15 15 1 1 1 6 6 6 10 10 10 5 5 16 16 17 17 5 5 5 13 13 13 17 17 17 5 5 13 13 16 16 5 5 5 26 26 26 27 27 27 4 4 4 30 30 30 31 31 31 6 6 6 32 32 32 33 33 33 8 8 8 20 20 20 8 8 14 14 8 8 42 42 12 12 43 43 44 44 13 13 45 45 17 17 46 46 1 1 1 1 1 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 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 8 8 8 8 8 8 8 8 8 8 8 8 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 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 13 17 17 17 17 18 18 18 18 18 18 20 20 20 20 21 21 21 21 7 7 7 19 19 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 11 11 11 11 11 11 11 11 11 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 7 7 7 7 7 7 7 7 7 12 12 12 12 12 12 12 12 12 10 10 10 10 10 10 10 10 10 15 15 15 15 15 15 15 15 15 13 13 13 13 13 13 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 10 10 10 10 10 10 10 10 10 14 14 14 14 14 14 14 14 14 18 18 18 18 18 18 18 18 18 14 14 14 14 14 14 20 20 20 20 21 21 21 21 19 19 19 19 19 19 22 22 22 22 22 22 22 22 6 10 15 2 18 8 9 24 8 9 24 8 9 24 7 12 25 7 12 25 7 12 25 14 30 31 14 30 31 14 30 31 13 16 17 13 16 17 13 16 17 10 26 27 10 26 27 10 26 27 1 10 15 1 10 15 1 10 15 18 32 33 18 32 33 18 32 33 9 28 29 9 28 29 9 28 29 36 37 38 36 37 38 36 37 38 14 20 14 20 14 20 39 40 41 39 40 41 39 40 41 21 42 21 42 21 42 7 28 29 7 28 29 7 28 29 13 34 35 13 34 35 13 34 35 19 43 44 19 43 44 19 43 44 11 34 35 11 34 35 22 45 22 45 22 46 22 46 1 2 1 2 1 2 3 21 3 21 3 20 3 20 42.9979 164.2886 -80.7725 159.9705 -25.9774 176.2185 -56.4993 58.7386 52.0983 179.3805 -65.3816 -65.1163 62.1659 177.4038 53.6239 175.358 -65.7631 177.4871 -60.7789 58.1001 -64.5789 57.1551 176.034 -53.2285 -173.3873 69.0454 -177.4539 62.3873 -55.18 64.0673 -56.0915 -173.6588 -51.1196 69.3224 -172.5839 -175.9111 -55.469 62.6247 66.3441 -173.2138 -55.1201 58.6888 -63.018 178.4724 -174.1005 64.1927 -54.3169 -56.4386 -178.1454 63.345 68.3909 -50.564 -171.4126 -56.2752 -175.23 63.9214 -172.8806 68.1645 -52.684 -67.3788 171.5185 56.3059 57.1084 -63.9943 -179.2068 174.0762 52.9735 -62.239 -68.2208 169.8838 52.1721 52.9283 -68.9671 173.3212 177.0947 55.1993 -62.5124 -63.4227 53.8203 176.231 174.233 -68.5241 53.8867 51.3375 168.5805 -69.0088 54.3604 -123.1669 -68.1151 114.3575 175.3361 -2.1913 67.5512 -173.178 -53.0541 -172.6631 -53.3922 66.7317 -52.9889 66.2819 -173.5942 121.7611 -60.3758 2.1186 179.9817 -116.3047 61.5584 -58.0546 64.4426 -179.6526 64.3893 -173.1135 -57.2087 -179.9394 -57.4423 58.4626 54.6508 -66.9681 177.1355 176.6918 55.0729 -60.8235 -67.6596 170.7215 54.8251 -41.7458 -163.2714 79.5056 79.7075 -41.8182 -159.0412 -166.5645 71.9099 -45.3131 -56.9155 64.8351 -177.8234 120.7138 -117.5355 -0.194 0.464 179.3184 -176.9647 1.8898 -0.2849 178.8938 -178.1681 1.0105 24.4354 -161.5002 146.3046 -39.6309 -98.301 75.7634 -178.8007 1.5905 2.2894 -177.3193 178.7131 -1.6781 -0.4916 179.1172 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 276 276 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 46 46 46 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= 16290 NPrTT= 82344 LenC2= 14736 LenP2D= 47658. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 268 RedAO= T EigKep= 5.50D-04 NBF= 268 NBsUse= 268 1.00D-06 EigRej= -1.00D+00 NBFU= 268 Using GEDIIS/GDIIS optimizer. local minimum Step number 9 out of a maximum of 276 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00150 0.00231 0.00241 0.00470 0.00548 0.00589 0.00688 0.00726 0.00788 0.01259 0.01318 0.01493 0.01624 0.01732 0.01765 0.02091 0.02182 0.02685 0.02727 0.02848 0.03083 0.03590 0.03746 0.03977 0.04040 0.04166 0.04207 0.04459 0.04544 0.04703 0.04786 0.04873 0.05020 0.05050 0.05135 0.05298 0.05346 0.05384 0.05528 0.05547 0.05609 0.05636 0.05959 0.06115 0.06547 0.06643 0.07408 0.07690 0.08082 0.08194 0.08220 0.08418 0.08485 0.08657 0.08986 0.09851 0.10198 0.10355 0.11189 0.11488 0.12126 0.12927 0.13798 0.14772 0.15587 0.15912 0.15995 0.15999 0.16000 0.16002 0.16025 0.16044 0.16186 0.16192 0.17062 0.17491 0.18334 0.19356 0.21354 0.21734 0.22757 0.23183 0.24149 0.24851 0.25003 0.25362 0.26022 0.26514 0.27986 0.28142 0.28337 0.28509 0.28578 0.28701 0.29104 0.29360 0.29475 0.29737 0.30827 0.31328 0.32134 0.33483 0.33818 0.33925 0.33937 0.33949 0.33998 0.34016 0.34026 0.34067 0.34099 0.34118 0.34133 0.34140 0.34181 0.34224 0.34290 0.34315 0.34317 0.34334 0.34442 0.34682 0.34840 0.35164 0.35409 0.35556 0.36635 0.48265 0.53503 0.59652 0.90290 0.93947 RFO step: Lambda=-2.56151381D-06. 1 2 0.00120394 0.00000091 0.00000143 0.00000127 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 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 D154 D155 D156 D157 D158 D159 D160 D161 D162 2.88223 2.64759 2.35829 2.41072 2.95196 2.96244 2.92631 2.09827 3.01580 2.92541 2.10392 2.93632 2.93039 2.09867 2.90890 2.91403 2.88960 2.96671 2.87005 2.90689 2.08987 2.08772 2.09489 2.08883 2.93157 2.08916 2.09650 2.91840 2.08695 2.08553 2.85747 2.58725 2.09567 2.08751 2.08555 2.08388 2.08928 2.08526 2.08600 2.08552 2.57556 2.07477 2.89642 2.08658 2.09387 2.79279 2.07328 2.80253 2.07152 2.13293 1.93058 1.94719 1.87397 1.93069 1.89000 1.88913 1.97854 1.90652 1.87170 1.97341 1.84206 1.88558 1.97671 1.97093 1.87126 1.89102 1.85669 1.89207 1.91647 1.81035 1.85866 1.96465 1.98701 1.91539 1.89104 1.94268 1.90953 1.90566 1.95405 1.86150 1.93500 1.92265 1.94073 1.89608 1.89415 1.87353 1.97490 1.88440 1.88667 1.91908 1.92195 1.87363 1.95726 1.93120 1.90833 1.89350 1.90271 1.86851 1.94152 1.90545 1.93942 1.91830 1.91344 1.84319 2.02038 2.14139 2.12041 1.92085 1.89693 1.92126 1.92972 1.92628 1.86795 1.91085 1.96585 1.92908 1.87426 1.89090 1.89069 1.93457 1.91888 1.95584 1.88172 1.88165 1.88891 2.17540 2.02664 2.08029 2.03119 1.94760 1.92857 1.86626 1.83638 1.84118 2.06487 2.07882 2.13694 2.14919 2.10996 2.02395 2.12228 2.12710 2.03379 2.13258 2.12719 2.02342 0.65688 2.76034 -1.50203 2.94478 -0.27162 3.04997 -1.01543 1.02396 0.89290 3.11069 -1.13311 -1.17429 1.04349 3.08288 0.91349 3.07118 -1.12914 3.08004 -1.04545 1.03742 -1.13560 1.02208 3.10495 -0.92265 -3.03942 1.18992 -3.07965 1.08676 -0.96709 1.13546 -0.98131 -3.03516 -0.87617 1.21939 -3.01094 -3.05839 -0.96283 1.09002 1.16727 -3.02036 -0.96750 1.05242 -1.04693 -3.12180 -3.01007 1.17376 -0.90112 -0.97815 -3.07750 1.13081 1.18152 -0.82576 -3.01979 -1.01938 -3.02666 1.06249 -3.05051 1.22540 -0.96864 -1.15503 3.00817 0.98213 1.04924 -1.07075 -3.09679 3.05735 0.93736 -1.08867 -1.21306 2.94203 0.92028 0.85749 -1.27060 2.99083 3.08981 0.96172 -1.06003 -1.08962 0.99437 3.11196 3.07915 -1.12005 0.99754 0.85930 2.94329 -1.22231 0.95206 -2.14211 -1.16647 2.02255 3.05943 -0.03474 1.17481 -3.02962 -0.92819 -3.02148 -0.94273 1.15870 -0.90690 1.17185 -3.00991 2.13474 -1.05180 0.03813 3.13477 -2.04532 1.05132 -0.98204 1.12651 -3.09557 1.13304 -3.04159 -0.98048 -3.11834 -1.00979 1.05132 0.95738 -1.15819 3.08437 3.09568 0.98011 -1.06051 -1.15843 3.00919 0.96857 -0.66901 -2.81714 1.42331 1.44346 -0.70467 -2.74741 -2.82111 1.31395 -0.72879 -1.00769 1.08815 -3.13170 2.08709 -2.10025 -0.03691 0.01354 3.14098 -3.07796 0.04948 -0.01931 3.11562 -3.11468 0.02026 0.26906 -2.95058 2.45890 -0.76074 -1.87218 1.19137 -3.13537 0.00880 0.01973 -3.11929 3.13802 -0.00614 0.00275 -3.14141 -0.00043 0.00018 0.00049 0.00080 0.00002 -0.00010 0.00003 0.00005 0.00016 0.00006 0.00005 0.00037 0.00009 0.00007 0.00010 0.00009 0.00003 0.00015 0.00002 0.00000 0.00004 -0.00002 0.00008 0.00002 0.00003 0.00001 0.00008 0.00015 -0.00005 0.00001 -0.00002 0.00011 0.00008 0.00001 -0.00001 -0.00004 0.00004 0.00002 0.00001 0.00002 0.00007 0.00000 0.00023 0.00000 0.00008 -0.00012 0.00011 -0.00005 0.00009 0.00010 0.00003 0.00002 -0.00002 -0.00005 0.00000 0.00002 -0.00003 0.00004 0.00000 0.00001 -0.00002 0.00000 -0.00003 0.00001 0.00002 0.00002 -0.00002 0.00000 -0.00001 -0.00001 0.00005 -0.00001 -0.00004 0.00003 -0.00001 0.00001 0.00001 0.00000 0.00001 -0.00002 0.00003 -0.00001 -0.00001 -0.00002 -0.00001 0.00002 -0.00004 -0.00001 -0.00004 0.00002 0.00007 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0.00001 -0.00004 -0.00002 0.00000 -0.00005 0.00001 0.00001 0.00005 -0.00002 -0.00001 0.00002 -0.00005 -0.00005 -0.00002 -0.00003 0.00002 -0.00001 -0.00003 0.00001 -0.00001 -0.00001 0.00004 0.00001 -0.00001 -0.00002 -0.00001 -0.00002 0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00001 -0.00001 -0.00003 0.00002 -0.00001 -0.00004 0.00001 -0.00001 -0.00003 0.00002 -0.00003 -0.00001 -0.00004 -0.00001 0.00001 -0.00002 0.00001 0.00003 0.00000 0.00001 0.00001 -0.00004 0.00000 0.00000 -0.00005 0.00004 0.00004 -0.00001 0.00001 -0.00001 0.00000 0.00002 -0.00001 0.00000 -0.00004 -0.00001 -0.00005 -0.00002 0.00003 0.00001 0.00004 0.00002 -0.00004 -0.00003 0.00002 0.00003 -0.00003 -0.00001 -0.00006 0.00007 -0.00008 0.00005 0.00007 -0.00007 0.00008 -0.00005 0.00035 0.00042 0.00004 0.00027 -0.00005 -0.00005 -0.00003 0.00004 0.00010 -0.00008 0.00004 0.00009 0.00003 0.00008 0.00005 -0.00005 -0.00001 0.00020 -0.00008 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-0.00236 -0.00001 0.00046 -0.00022 0.00025 0.00005 -0.00042 0.00029 -0.00018 -0.00110 -0.00007 0.00055 0.00066 -0.00001 -0.00016 0.00013 0.00015 0.00057 0.00016 0.00013 0.00124 0.00030 0.00015 0.00031 0.00031 0.00015 0.00036 0.00013 -0.00004 0.00010 -0.00002 0.00021 0.00007 0.00009 0.00006 0.00021 0.00055 -0.00008 0.00005 0.00001 0.00016 0.00023 0.00005 0.00000 -0.00005 0.00009 0.00008 0.00003 0.00009 0.00013 0.00001 0.00072 0.00003 0.00018 -0.00017 0.00028 -0.00004 0.00024 0.00068 0.00022 0.00002 -0.00014 -0.00025 -0.00002 0.00017 -0.00004 0.00012 -0.00017 0.00036 -0.00034 0.00003 0.00025 0.00002 0.00014 0.00016 -0.00057 -0.00004 0.00004 0.00002 0.00057 -0.00017 -0.00039 0.00001 -0.00006 0.00016 0.00023 -0.00022 -0.00003 -0.00008 -0.00013 -0.00009 0.00018 -0.00032 0.00009 0.00027 -0.00017 -0.00029 -0.00036 0.00023 0.00053 0.00005 0.00010 0.00015 -0.00038 0.00007 -0.00003 0.00008 -0.00005 0.00013 -0.00021 -0.00003 -0.00037 0.00056 0.00013 -0.00027 0.00017 0.00005 -0.00010 0.00017 -0.00012 -0.00029 0.00029 -0.00011 -0.00022 -0.00050 0.00069 0.00011 0.00008 -0.00013 -0.00024 -0.00002 0.00017 0.00007 0.00017 -0.00003 -0.00025 0.00026 0.00001 0.00062 0.00018 -0.00027 -0.00050 -0.00012 -0.00015 0.00027 -0.00006 0.00043 -0.00031 -0.00011 0.00017 -0.00003 -0.00015 0.00015 0.00013 -0.00030 -0.00199 -0.00215 -0.00190 0.00241 0.00322 -0.00014 0.00040 0.00041 0.00001 0.00055 0.00056 -0.00013 0.00042 0.00042 -0.00103 -0.00060 -0.00055 -0.00102 -0.00059 -0.00055 -0.00097 -0.00054 -0.00050 0.00001 -0.00026 -0.00021 -0.00010 -0.00037 -0.00033 -0.00004 -0.00031 -0.00026 0.00005 -0.00016 -0.00002 -0.00038 -0.00059 -0.00045 -0.00039 -0.00061 -0.00047 0.00053 0.00107 0.00067 0.00084 0.00138 0.00099 0.00064 0.00119 0.00079 0.00066 0.00070 0.00116 0.00033 0.00038 0.00084 0.00060 0.00064 0.00110 -0.00077 -0.00079 -0.00143 -0.00032 -0.00033 -0.00097 -0.00093 -0.00095 -0.00158 0.00020 0.00022 0.00050 0.00017 0.00020 0.00047 -0.00047 -0.00045 -0.00017 -0.00139 -0.00074 -0.00114 -0.00160 -0.00095 -0.00136 -0.00107 -0.00042 -0.00083 -0.00014 -0.00084 -0.00017 -0.00087 0.00009 -0.00061 -0.00070 -0.00072 -0.00068 -0.00081 -0.00083 -0.00080 -0.00102 -0.00103 -0.00100 0.00073 0.00031 0.00066 0.00024 0.00100 0.00058 -0.00087 -0.00119 -0.00067 -0.00127 -0.00159 -0.00107 -0.00108 -0.00140 -0.00088 -0.00017 0.00000 -0.00039 0.00013 0.00031 -0.00008 0.00026 0.00043 0.00004 0.00154 0.00138 0.00103 0.00165 0.00148 0.00114 0.00210 0.00193 0.00158 0.00019 0.00002 0.00013 0.00086 0.00069 0.00081 -0.00048 0.00004 -0.00121 -0.00070 0.00037 -0.00002 0.00082 0.00043 -0.00307 -0.00222 -0.00246 -0.00161 -0.00293 -0.00208 -0.00148 0.00150 -0.00197 0.00101 0.00154 -0.00143 0.00190 -0.00107 2.88112 2.64752 2.35884 2.41138 2.95196 2.96228 2.92644 2.09842 3.01637 2.92557 2.10405 2.93756 2.93070 2.09882 2.90921 2.91433 2.88974 2.96708 2.87018 2.90685 2.08997 2.08770 2.09510 2.08890 2.93165 2.08921 2.09671 2.91895 2.08687 2.08558 2.85748 2.58741 2.09591 2.08756 2.08555 2.08383 2.08937 2.08534 2.08604 2.08561 2.57569 2.07479 2.89714 2.08661 2.09405 2.79263 2.07356 2.80249 2.07176 2.13361 1.93080 1.94721 1.87384 1.93044 1.88998 1.88930 1.97850 1.90665 1.87153 1.97377 1.84172 1.88561 1.97695 1.97094 1.87140 1.89118 1.85612 1.89203 1.91651 1.81037 1.85923 1.96448 1.98662 1.91539 1.89098 1.94284 1.90976 1.90544 1.95402 1.86142 1.93487 1.92256 1.94092 1.89576 1.89424 1.87380 1.97473 1.88411 1.88631 1.91931 1.92248 1.87368 1.95737 1.93135 1.90795 1.89358 1.90268 1.86859 1.94147 1.90558 1.93921 1.91827 1.91307 1.84375 2.02051 2.14112 2.12058 1.92090 1.89683 1.92143 1.92960 1.92600 1.86824 1.91074 1.96564 1.92858 1.87495 1.89100 1.89077 1.93444 1.91864 1.95582 1.88190 1.88172 1.88908 2.17537 2.02640 2.08055 2.03120 1.94821 1.92876 1.86598 1.83588 1.84106 2.06472 2.07909 2.13688 2.14962 2.10965 2.02384 2.12245 2.12707 2.03364 2.13273 2.12732 2.02312 0.65490 2.75819 -1.50393 2.94719 -0.26840 3.04983 -1.01503 1.02436 0.89291 3.11124 -1.13255 -1.17442 1.04391 3.08330 0.91247 3.07058 -1.12969 3.07902 -1.04605 1.03687 -1.13658 1.02154 3.10446 -0.92263 -3.03967 1.18970 -3.07976 1.08639 -0.96742 1.13543 -0.98161 -3.03542 -0.87612 1.21922 -3.01097 -3.05877 -0.96342 1.08957 1.16688 -3.02097 -0.96797 1.05295 -1.04586 -3.12113 -3.00923 1.17514 -0.90013 -0.97750 -3.07631 1.13160 1.18218 -0.82505 -3.01863 -1.01905 -3.02628 1.06333 -3.04991 1.22604 -0.96753 -1.15580 3.00738 0.98070 1.04892 -1.07108 -3.09776 3.05643 0.93642 -1.09026 -1.21287 2.94225 0.92078 0.85766 -1.27041 2.99131 3.08934 0.96127 -1.06020 -1.09101 0.99363 3.11082 3.07755 -1.12100 0.99618 0.85823 2.94286 -1.22314 0.95192 -2.14295 -1.16664 2.02168 3.05952 -0.03534 1.17412 -3.03033 -0.92888 -3.02229 -0.94356 1.15790 -0.90792 1.17082 -3.01091 2.13547 -1.05149 0.03879 3.13501 -2.04432 1.05190 -0.98292 1.12531 -3.09624 1.13177 -3.04318 -0.98155 -3.11941 -1.01119 1.05045 0.95721 -1.15819 3.08398 3.09582 0.98042 -1.06059 -1.15817 3.00962 0.96861 -0.66747 -2.81577 1.42433 1.44511 -0.70319 -2.74627 -2.81901 1.31588 -0.72720 -1.00751 1.08817 -3.13157 2.08796 -2.09956 -0.03611 0.01306 3.14102 -3.07917 0.04879 -0.01895 3.11560 -3.11386 0.02069 0.26599 -2.95280 2.45645 -0.76235 -1.87510 1.18929 -3.13685 0.01030 0.01775 -3.11828 3.13956 -0.00757 0.00465 3.14071 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000797 0.000075 0.006033 0.001204 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.536758e-06 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 1 1 2 3 4 4 4 4 5 5 5 6 6 6 7 7 8 8 8 9 9 9 10 10 11 11 11 12 12 12 13 13 14 14 15 15 15 16 16 16 17 17 18 18 18 20 20 21 21 7 19 19 22 5 6 11 23 8 9 24 7 12 25 10 15 13 16 17 10 26 27 28 29 14 30 31 18 32 33 14 20 34 35 36 37 38 39 40 41 21 42 19 43 44 22 45 22 46 1.5252 1.401 1.248 1.2757 1.5621 1.5677 1.5485 1.1104 1.5959 1.5481 1.1133 1.5538 1.5507 1.1106 1.5393 1.542 1.5291 1.5699 1.5188 1.5383 1.1059 1.1048 1.1086 1.1054 1.5513 1.1055 1.1094 1.5443 1.1044 1.1036 1.5121 1.3691 1.109 1.1047 1.1036 1.1027 1.1056 1.1035 1.1039 1.1036 1.3629 1.0979 1.5327 1.1042 1.108 1.4779 1.0971 1.483 1.0962 -DE/DX = -0.0004|-DE/DX = 0.0002|-DE/DX = 0.0005|-DE/DX = 0.0008|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0004|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0002|-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 = 0.0001|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001 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 7 5 5 5 6 6 11 4 4 4 8 8 9 4 4 4 7 7 12 1 1 1 6 6 10 5 5 5 13 13 16 5 5 5 10 10 26 7 7 7 9 9 28 4 4 4 14 14 30 6 6 6 18 18 32 8 8 14 11 11 11 13 13 34 7 7 7 36 36 37 8 8 8 39 39 40 8 8 21 12 12 12 19 19 43 1 1 2 13 13 22 17 17 22 3 3 20 1 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 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 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 19 6 11 23 11 23 23 8 9 24 9 24 24 7 12 25 12 25 25 6 10 15 10 15 15 13 16 17 16 17 17 10 26 27 26 27 27 9 28 29 28 29 29 14 30 31 30 31 31 18 32 33 32 33 33 14 20 20 13 34 35 34 35 35 36 37 38 37 38 38 39 40 41 40 41 41 21 42 42 19 43 44 43 44 44 2 18 18 22 45 45 22 46 46 20 21 21 122.2079 110.6141 111.5658 107.3707 110.6203 108.2892 108.2391 113.3622 109.2358 107.2404 113.0683 105.5425 108.0358 113.257 112.9259 107.2151 108.3472 106.3806 108.4077 109.8057 103.7253 106.4934 112.5663 113.8475 109.7436 108.3487 111.3072 109.4077 109.1863 111.9588 106.6563 110.8673 110.1597 111.1958 108.6375 108.5269 107.3453 113.1533 107.9681 108.0983 109.955 110.1195 107.3511 112.1429 110.6497 109.3394 108.4896 109.017 107.0577 111.2408 109.1743 111.1208 109.9106 109.6318 105.6071 115.7595 122.6925 121.4908 110.0566 108.6861 110.0802 110.5646 110.3679 107.0255 109.4837 112.6352 110.5284 107.3873 108.3404 108.3285 110.8427 109.9437 112.0613 107.8149 107.8104 108.2268 124.6412 116.118 119.1918 116.3786 111.589 110.4992 106.9286 105.217 105.4918 118.3085 119.1075 122.4378 123.1396 120.8921 115.9638 121.5975 121.8739 116.5276 122.1876 121.8788 115.9334 -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 = 0.0001|-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 = 0.0001|-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 = -0.0001|-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 = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 = 0.0001|-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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 D154 D155 D156 D157 D158 D159 D160 D161 19 19 19 7 7 6 6 6 11 11 11 23 23 23 5 5 5 11 11 11 23 23 23 5 5 5 6 6 6 23 23 23 4 4 4 9 9 9 24 24 24 4 4 4 8 8 8 24 24 24 4 4 4 12 12 12 25 25 25 4 4 4 7 7 7 25 25 25 1 1 1 6 6 6 15 15 15 1 1 1 6 6 6 10 10 10 5 5 16 16 17 17 5 5 5 13 13 13 17 17 17 5 5 13 13 16 16 5 5 5 26 26 26 27 27 27 4 4 4 30 30 30 31 31 31 6 6 6 32 32 32 33 33 33 8 8 8 20 20 20 8 8 14 14 8 8 42 42 12 12 43 43 44 44 13 13 45 45 17 17 46 1 1 1 1 1 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 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 8 8 8 8 8 8 8 8 8 8 8 8 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 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 13 17 17 17 17 18 18 18 18 18 18 20 20 20 20 21 21 21 7 7 7 19 19 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 11 11 11 11 11 11 11 11 11 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 7 7 7 7 7 7 7 7 7 12 12 12 12 12 12 12 12 12 10 10 10 10 10 10 10 10 10 15 15 15 15 15 15 15 15 15 13 13 13 13 13 13 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 10 10 10 10 10 10 10 10 10 14 14 14 14 14 14 14 14 14 18 18 18 18 18 18 18 18 18 14 14 14 14 14 14 20 20 20 20 21 21 21 21 19 19 19 19 19 19 22 22 22 22 22 22 22 6 10 15 2 18 8 9 24 8 9 24 8 9 24 7 12 25 7 12 25 7 12 25 14 30 31 14 30 31 14 30 31 13 16 17 13 16 17 13 16 17 10 26 27 10 26 27 10 26 27 1 10 15 1 10 15 1 10 15 18 32 33 18 32 33 18 32 33 9 28 29 9 28 29 9 28 29 36 37 38 36 37 38 36 37 38 14 20 14 20 14 20 39 40 41 39 40 41 39 40 41 21 42 21 42 21 42 7 28 29 7 28 29 7 28 29 13 34 35 13 34 35 13 34 35 19 43 44 19 43 44 19 43 44 11 34 35 11 34 35 22 45 22 45 22 46 22 46 1 2 1 2 1 2 3 21 3 21 3 20 3 37.6367 158.1561 -86.0599 168.7237 -15.5626 174.7505 -58.1799 58.6683 51.1597 178.2293 -64.9225 -67.2819 59.7877 176.6359 52.3392 175.9655 -64.6948 176.4736 -59.9001 59.4395 -65.0653 58.561 177.9007 -52.8638 -174.1457 68.1772 -176.4511 62.2669 -55.4101 65.0572 -56.2247 -173.9018 -50.2008 69.8657 -172.5143 -175.2327 -55.1661 62.4538 66.8796 -173.0538 -55.4339 60.2995 -59.9846 -178.8662 -172.4646 67.2514 -51.6302 -56.0436 -176.3277 64.7907 67.6962 -47.3125 -173.0213 -58.4061 -173.4148 60.8764 -174.7812 70.2101 -55.4987 -66.1783 172.3553 56.2719 60.1169 -61.3495 -177.4328 175.1734 53.707 -62.3763 -69.5034 168.5659 52.7282 49.1304 -72.8003 171.362 177.0331 55.1024 -60.7353 -62.4304 56.9733 178.3021 176.4223 -64.174 57.1548 49.2342 168.638 -70.0332 54.5489 -122.7338 -66.834 115.8833 175.2923 -1.9904 67.3118 -173.5842 -53.1814 -173.1183 -54.0143 66.3885 -51.9617 67.1423 -172.4549 122.3117 -60.2637 2.1847 179.6093 -117.1884 60.2362 -56.267 64.544 -177.3631 64.9186 -174.2704 -56.1775 -178.6676 -57.8566 60.2363 54.8538 -66.3596 176.7214 177.3695 56.1562 -60.7628 -66.3729 172.4138 55.4947 -38.3317 -161.4104 81.5495 82.704 -40.3747 -157.4148 -161.6376 75.2837 -41.7564 -57.7366 62.3462 -179.4331 119.5816 -120.3355 -2.1149 0.7756 179.9651 -176.3543 2.8352 -1.1066 178.512 -178.4577 1.1608 15.4159 -169.0559 140.8848 -43.5869 -107.2678 68.2605 -179.6433 0.5043 1.1303 -178.7221 179.7954 -0.3517 0.1574 -DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001 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 0 276.20149999999984 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4.470516 2.937517 2.562630 5.606317 4.118765 3.726526 4.600242 2.614884 6.263487 5.640823 3.270068 5.430401 6.775316 1.532720 0.000000 7.154503 8.529070 2.412498 4.214909 3.631531 5.523095 6.496553 2.544443 4.988938 6.105950 3.574913 6.524259 1.369113 2.514712 7.785085 3.573702 2.848439 7.184130 7.599308 0.000000 7.201506 8.889354 2.413531 4.959224 3.647083 6.108314 6.535751 2.552941 4.364667 5.587391 5.076671 7.464103 2.881035 4.390773 7.784369 3.547877 1.362929 8.061477 8.025081 2.510092 0.000000 7.828303 9.394558 1.275698 5.144047 4.158423 6.363168 7.104205 3.003413 5.252421 6.410321 4.803206 7.556638 2.504176 3.896323 8.348342 4.059985 2.484967 8.247065 8.474810 1.477882 1.483037 0.000000 2.815088 3.817866 6.919107 1.110357 2.169968 2.186992 2.877419 2.907430 2.734584 3.341041 2.169602 2.816335 3.367109 2.837786 4.333249 2.927143 4.302668 2.765958 2.920737 4.721762 5.428959 5.681508 0.000000 4.316729 6.265437 5.046167 2.170403 1.113347 2.763008 3.283082 2.176832 2.168703 2.728346 2.822139 4.230315 2.770882 3.372136 4.428445 3.532568 2.685822 5.094258 5.173504 3.549335 3.495758 3.925719 3.073720 0.000000 3.452869 5.225147 7.217850 2.172888 2.814531 1.110568 2.149669 4.259234 3.399998 2.858463 2.761217 2.173856 4.481150 4.183972 2.761262 5.229095 5.167101 3.501594 3.979391 5.413567 5.996377 6.170262 3.084014 2.543850 0.000000 2.672314 4.285370 7.059569 2.773733 2.190796 3.345787 2.842285 2.929216 1.105913 2.162549 4.206146 4.505592 4.264439 4.590963 4.254478 2.789171 3.572087 4.415207 3.649345 5.442173 4.926623 5.804900 2.507373 3.092361 4.036418 0.000000 3.956640 5.908472 6.202197 3.512301 2.203116 4.003806 3.505378 2.821102 1.104774 2.160268 4.760765 5.458325 4.254888 5.055190 4.678118 3.312112 2.700976 5.775716 5.144964 5.104351 3.921583 5.051418 3.746776 2.550880 4.251507 1.781031 0.000000 3.376679 5.651221 7.323675 3.440826 2.823759 2.900765 2.156683 4.254727 2.181543 1.108569 4.668479 4.304651 5.227080 5.621045 2.690342 5.133347 4.486593 5.057411 4.634181 6.076901 5.463731 6.256393 4.060768 2.550214 2.744700 3.083813 2.482699 0.000000 2.540053 4.662245 8.417209 3.975075 3.502804 3.505580 2.156033 4.793830 2.181243 1.105359 5.467182 4.660207 6.021809 6.331681 2.738048 5.150472 5.095184 4.876983 3.940989 7.055543 6.292347 7.259122 4.127662 3.757130 3.859903 2.475104 2.499166 1.783709 0.000000 4.692782 5.412255 6.819239 2.197190 3.533262 2.830699 4.295313 4.032700 4.725396 5.071733 1.105535 2.736277 3.457020 2.171769 5.351045 4.525158 5.450333 3.335261 4.427165 4.480124 6.146520 5.799123 2.488937 3.843897 3.156296 4.859484 5.658904 5.390103 6.054517 0.000000 5.085564 6.420521 5.618117 2.183264 2.876870 2.756056 4.199351 3.451726 4.281053 4.601985 1.109418 3.361354 2.799137 2.181515 5.182517 4.521194 4.567615 4.434551 5.281235 3.540057 5.055981 4.672298 3.086518 2.676921 2.490604 4.801615 5.017423 4.574579 5.695120 1.781170 0.000000 3.300696 4.150903 9.445093 3.539639 4.749217 2.179273 2.749569 6.136345 5.015848 4.217622 4.020446 1.104367 6.306790 5.533618 2.658851 6.672722 7.277277 2.183184 3.060880 7.395427 8.236678 8.362510 3.846013 4.847937 2.454263 5.217493 6.034556 4.468328 4.859513 3.696509 4.094584 0.000000 3.950170 4.595613 8.459034 2.835926 4.303808 2.203623 3.494262 5.375904 5.043238 4.755691 2.706367 1.103613 5.192224 4.147542 4.037210 5.890979 6.691993 2.179042 3.523508 6.250006 7.538577 7.412970 3.138750 4.487935 2.539666 5.202164 6.089204 5.049544 5.609404 2.084138 2.912996 1.758805 0.000000 5.483845 6.110745 5.607169 2.855522 3.406252 4.300723 5.393176 2.869266 4.610314 5.624326 2.176877 4.715548 2.166653 1.108982 6.798757 2.816093 4.281496 4.816470 5.387148 3.242430 4.911893 4.550513 2.671899 4.056659 4.775749 4.507103 5.284252 6.091564 6.510147 2.463954 3.087480 5.791771 4.395937 0.000000 6.551520 7.417282 4.905320 3.525142 3.999154 4.747627 6.089518 3.518607 5.477485 6.331590 2.191711 5.149029 2.160900 1.104662 7.326873 4.098325 4.685030 5.688693 6.522167 2.615397 4.908659 4.092366 3.844301 4.191829 4.837826 5.690878 6.075102 6.515217 7.351751 2.513348 2.489442 6.095338 4.554977 1.779748 0.000000 2.702436 4.437943 10.047996 4.773066 4.971617 3.535108 2.175113 6.509669 4.146863 2.668072 6.065008 4.045380 7.412942 7.329920 1.103626 6.976621 7.080078 4.388668 3.677654 8.482934 8.198208 8.920644 5.006316 5.034430 3.750507 4.409459 4.750238 2.884657 2.423734 6.324975 6.145573 3.684536 5.085164 7.566749 8.216210 0.000000 2.703613 3.944288 10.217638 4.400758 5.127770 2.920212 2.214229 6.677937 4.762614 3.494122 5.413427 2.764034 7.273678 6.844505 1.102744 7.152784 7.550861 3.214074 3.039486 8.389594 8.631989 9.091243 4.627832 5.218365 3.193727 4.958692 5.624761 3.756026 3.696823 5.388744 5.496792 2.113623 3.750208 7.068047 7.601750 1.778031 0.000000 3.438095 5.303614 9.221665 4.259245 4.556411 2.835271 2.189962 6.148158 4.253005 2.854450 5.235656 3.406395 6.758995 6.625707 1.105602 6.954146 6.754151 4.355432 4.246819 7.688323 7.688258 8.186774 4.842482 4.298330 2.545647 4.828369 4.908480 2.574674 3.231329 5.511886 5.031500 2.909327 4.224045 7.087067 7.360546 1.791153 1.790303 0.000000 4.792605 5.872132 5.900949 3.743158 2.924933 4.979554 4.986913 2.216993 2.805096 4.296360 4.595190 6.061812 3.490399 4.157111 6.479484 1.103474 2.661046 5.905965 5.409344 4.469104 3.867024 4.701321 3.357246 3.860814 5.579348 2.328147 2.833991 4.963887 4.682452 5.340474 5.308100 6.978861 6.445010 3.850986 5.167499 6.722599 7.139082 6.946725 0.000000 6.052936 6.942767 4.947726 4.181761 3.568754 5.682727 6.121886 2.205761 4.125801 5.620786 4.427326 6.628218 2.720069 3.420079 7.652323 1.103865 2.773754 6.562456 6.430325 3.455329 3.506064 3.852915 3.877470 4.360819 6.180260 3.855260 4.216321 6.147242 6.211172 5.140313 5.142421 7.648132 6.723079 3.028618 4.199403 8.077857 8.232376 8.014304 1.783676 0.000000 4.509159 5.220931 6.069192 2.891890 2.830163 4.319137 4.768872 2.232511 3.326901 4.618577 3.399001 5.071834 2.851926 2.877339 6.306662 1.103611 3.459648 4.827549 4.708147 4.077461 4.526011 4.851420 2.268155 3.861972 5.033845 2.834171 3.858465 5.334074 5.231919 3.920828 4.333980 6.113610 5.247741 2.273097 3.870640 6.786798 6.745705 6.804010 1.783420 1.788449 0.000000 5.756697 7.481709 4.535863 4.358926 2.859802 5.351914 5.314348 2.231638 2.809809 4.135105 5.107512 6.787844 3.521932 4.788224 6.587023 2.788290 1.097923 7.149703 6.744789 3.946075 2.126663 3.477493 4.610232 3.083510 5.481991 3.239642 2.095262 4.248667 4.593717 6.136047 5.329517 7.521505 7.158105 5.051724 5.658671 6.786255 7.494748 6.694693 2.510243 3.198682 3.784888 0.000000 3.324287 2.642354 10.458949 4.212625 5.612568 3.502643 3.845450 6.706320 5.739172 5.296734 4.711261 2.204329 6.918346 5.901444 4.160831 6.686220 8.047717 1.104169 2.134009 8.180133 9.150539 9.290484 3.842207 6.142767 4.329085 5.453939 6.832916 5.965585 5.728275 4.077707 5.284184 2.433433 2.642222 5.697360 6.501588 4.869150 3.471489 4.881558 6.953083 7.581456 5.826597 8.250860 0.000000 3.113524 2.762783 9.050599 3.016972 4.447358 2.991023 3.649749 5.266598 4.793663 4.823163 3.442183 2.193453 5.420071 4.375552 4.570149 5.105047 6.695058 1.108027 2.113876 6.717966 7.778786 7.868543 2.397366 5.153574 3.967234 4.417471 5.880575 5.576662 5.411503 2.872474 4.275297 3.078055 2.419221 4.021254 5.045880 5.315668 4.274077 5.255048 5.491726 5.924211 4.177007 6.988021 1.760819 0.000000 7.894007 9.153250 2.639492 4.830030 4.509064 6.080996 7.214996 3.545975 5.949356 6.979732 3.868688 6.907087 2.149557 2.744957 8.449373 4.467611 3.944098 7.616418 8.210574 1.097134 3.489632 2.192619 5.346923 4.371648 5.912571 6.388644 6.144149 6.920651 7.975142 4.602762 3.730597 7.765700 6.464513 3.502056 2.376254 9.228210 8.969444 8.305648 5.437973 4.262897 4.815621 5.041913 8.542161 7.097292 0.000000 7.967365 9.728141 2.648346 5.936537 4.532487 6.992926 7.279885 3.552761 5.021573 6.180121 6.134912 8.406929 3.976044 5.486095 8.454185 4.420410 2.153393 9.017394 8.886579 3.492039 1.096202 2.203007 6.408190 4.303138 6.830458 5.607932 4.375268 5.971173 6.773498 7.215811 6.058403 9.127937 8.533455 5.993751 5.976249 8.773549 9.367052 8.314443 4.550913 4.319848 5.459383 2.477502 10.113026 8.782358 4.375701 0.000000 0.6302194 0.1660156 0.1568282 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= 260 260 260 260 260 MxSgAt= 46 MxSgA2= 46. 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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= 16290 NPrTT= 82344 LenC2= 14714 LenP2D= 47460. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 268 RedAO= T EigKep= 5.60D-04 NBF= 268 NBsUse= 268 1.00D-06 EigRej= -1.00D+00 NBFU= 268 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= 260 260 260 260 260 MxSgAt= 46 MxSgA2= 46. 1 Closed 1 0 1 -962.317897308196 -962.482667066545 -0.164769758350 -962.577992116281 -0.095325049736 -961.785873099947 0.792119016334 -962.740410436833 -0.954537336886 -962.805495319012 -0.065084882179 -962.809808436993 -0.004313117981 -962.809983254125 -0.000174817132 -962.810088915490 -0.000105661365 -962.810097487364 -0.000008571874 -962.810008424346 0.000089063018 -962.810009091186 -0.000000666840 -962.810008720004 0.000000371183 -962.810009353316 -0.000000633313 -962.810009388859 -0.000000035543 -962.810009389974 -0.000000001115 -962.810009390202 -0.000000000228 -962.810009390315 -0.000000000112 -962.810009390278 0.000000000037 -962.810009390 19 9.591519977597e+02 -6.082921904361e+03 2.240466431702e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=659645367. IVT= 237866 IEndB= 237866 NGot= 2818572288 MDV= 2168659342 LenX= 2168659342 LenY= 2168587077 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= 36046 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -9.49074490e-01 -3.04935541e-01 9.48045351e-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 8 8 8 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 0.004057937 0.028746384 -0.017710440 -0.019800591 0.007680761 -0.023629775 0.067976608 -0.006089811 0.023532060 0.004033335 0.000618104 0.005456201 -0.008976227 0.000206581 -0.002249056 0.005714003 -0.003595771 -0.005282932 0.010048145 0.012073025 0.031179235 0.010486223 0.001963164 0.005147428 0.005274452 -0.001763730 -0.001141829 0.000698855 0.000311536 -0.009677353 -0.010151831 0.001419137 0.000023360 0.002677616 -0.002773183 0.009769707 -0.019594402 -0.004481689 -0.006306566 0.004623142 0.000260102 -0.001555523 -0.004406665 -0.001092484 -0.001297987 -0.002240279 -0.000976814 -0.007970021 -0.023294517 0.001990518 -0.005249055 -0.004094224 -0.009009147 0.005981236 0.001762075 -0.025025573 0.005782002 0.013483082 0.012616340 0.002314850 0.009195767 -0.007992272 0.004316116 -0.043345946 0.000744380 -0.013573139 -0.003184097 -0.000069847 -0.007972543 0.003991550 0.000100536 0.006108689 0.002298931 0.003797030 0.005453102 -0.002718571 -0.001660719 -0.005726499 0.005892178 0.005216019 -0.001122532 -0.000885289 -0.001056389 0.007110177 -0.006428521 0.003024773 0.000108750 -0.006311652 -0.005251970 0.001102180 0.002230846 0.001210797 0.006838954 -0.003242719 0.003053407 0.004852149 0.004479116 -0.005365890 0.000705812 -0.004616345 -0.001403849 -0.007748963 0.005406820 -0.002806820 0.001420443 0.001043257 0.005339668 -0.002343515 -0.003910596 -0.006081495 0.001622527 0.002847791 -0.000428039 0.005416957 -0.001697686 0.005117858 -0.000454308 0.004696452 -0.001117287 -0.000298139 -0.005107395 -0.004528570 -0.000428996 -0.007888577 0.005111306 -0.003811285 -0.003965835 -0.003237588 -0.005427605 0.001802691 -0.003350254 -0.006728380 0.003939594 -0.006055248 0.002179588 0.007201500 0.004613015 0.001284919 0.067976608 0.010457288 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -962.825890003996 -962.826024947735 -0.000134943739 -962.826024207035 0.000000740700 -962.826025089782 -0.000000882747 -962.826034101765 -0.000009011983 -962.826033446829 0.000000654937 -962.826034332489 -0.000000885660 -962.826035117614 -0.000000785125 -962.826035242446 -0.000000124832 -962.826035251627 -0.000000009181 -962.826035251894 -0.000000000267 -962.826035251942 -0.000000000048 -962.826035251918 0.000000000024 -962.826035252 13 9.579575185318e+02 -6.048963441106e+03 2.224257798263e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=659645367. IVT= 237866 IEndB= 237866 NGot= 2818572288 MDV= 2168659342 LenX= 2168659342 LenY= 2168587077 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= 36046 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 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 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 -18.800113 -18.754045 -18.737934 -10.029986 -9.983889 -9.976414 -9.945431 -9.936067 -9.931061 -9.927868 -9.927471 -9.927299 -9.924874 -9.920882 -9.916864 -9.915954 -9.913948 -9.911242 -9.908762 -9.906883 -9.906377 -9.905643 -0.998749 -0.929423 -0.928147 -0.809790 -0.779701 -0.746372 -0.736968 -0.723323 -0.695230 -0.687274 -0.666090 -0.637557 -0.618415 -0.601217 -0.583688 -0.569972 -0.558718 -0.542701 -0.526866 -0.506975 -0.475892 -0.455530 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2.833176 2.954351 2.937789 2.945368 2.841367 2.975560 2.779454 2.810124 2.761698 2.689053 2.771652 2.803348 2.764777 2.731916 2.773573 2.961610 2.792151 2.724069 2.894529 2.802209 3.085934 2.789844 2.761098 2.702412 2.806887 2.907628 2.895569 3.071498 3.100050 2.941916 3.099406 2.946593 3.502850 3.268829 4.955179 5.181509 5.440103 57.413675 57.407633 57.417729 57.410255 57.394378 57.403227 57.407847 57.406360 57.401438 57.386797 57.405176 57.389553 57.382236 57.368816 57.403828 57.399388 57.400221 57.408405 57.393130 105.848821 105.842477 105.838334 9.579575185318D+02 PT5185.700S 2017-04-14T04:23:33.000+02:00 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 O O O 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 -0.223849 -0.206118 -0.220286 -0.079151 -0.122555 -0.220545 0.415952 0.150522 -0.507234 -0.529448 -0.506271 -0.523752 0.598169 -0.665531 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5PX 5PY 5PZ 6PX 6PY 6PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 46 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S 1.13242 0.85923 0.94963 0.91112 1.17766 1.14588 1.08541 0.38753 0.30386 0.29862 1.13254 0.85914 0.97786 0.85622 1.02720 1.30185 1.04418 0.31435 0.44431 0.26521 1.13256 0.85913 0.97701 0.86644 1.04163 1.34099 0.97360 0.24422 0.46510 0.34927 1.17431 0.81396 0.71669 0.60469 0.85831 0.86226 0.89590 0.03212 0.02045 0.09464 1.17438 0.81396 0.71793 0.62735 0.83874 0.86678 0.88961 -0.01293 0.04833 0.14373 1.17432 0.81399 0.71536 0.64638 0.86412 0.85716 0.89868 0.05848 0.01011 0.16265 1.17457 0.81378 0.74631 0.50020 0.85721 0.90976 0.70841 -0.02276 -0.00735 -0.06750 1.17432 0.81377 0.71678 0.65030 0.87135 0.86797 0.85378 0.04699 -0.12541 -0.00556 1.17424 0.81411 0.71845 0.66484 0.88279 0.88891 0.90393 0.12498 0.14756 0.16772 1.17426 0.81409 0.72144 0.65790 0.88359 0.88486 0.90469 0.12891 0.15409 0.19011 1.17429 0.81414 0.72110 0.65316 0.87182 0.89183 0.89547 0.11022 0.17117 0.18721 1.17425 0.81415 0.71728 0.67007 0.89236 0.90437 0.87466 0.13983 0.18488 0.12670 1.17449 0.81378 0.75788 0.39313 0.91223 0.88578 0.74107 -0.13255 -0.22319 0.11019 1.17423 0.81411 0.71794 0.71200 0.88505 0.89292 0.90825 0.18162 0.14820 0.21412 1.17422 0.81424 0.72422 0.72071 0.89634 0.93028 0.89538 0.18606 0.23699 0.18551 1.17425 0.81423 0.72205 0.73665 0.92988 0.93213 0.84195 0.24366 0.24344 0.14239 1.17447 0.81388 0.75834 0.50052 0.91029 0.91330 0.74790 0.03333 0.11730 0.21308 1.17424 0.81423 0.72622 0.63242 0.93105 0.87230 0.88425 0.22397 0.15359 0.12671 1.17465 0.81398 0.80325 0.27058 0.76038 0.83908 0.82835 0.11694 0.13417 0.07979 1.17439 0.81391 0.74818 0.61452 0.90482 0.91706 0.79714 0.18179 0.23963 0.25140 1.17443 0.81397 0.75386 0.58063 0.91731 0.91328 0.77476 0.12377 0.13962 0.21865 1.17458 0.81392 0.79046 0.35469 0.84644 0.92374 0.71833 0.06172 -0.01619 0.15362 0.51764 0.24645 0.51379 0.25869 0.51403 0.26048 0.51269 0.24170 0.51713 0.27055 0.51167 0.28285 0.51144 0.25509 0.51713 0.26323 0.51296 0.26371 0.51625 0.25061 0.51575 0.25220 0.51138 0.26470 0.51384 0.24971 0.50835 0.24985 0.51201 0.25977 0.50895 0.27156 0.51187 0.24967 0.50939 0.24432 0.51269 0.26277 0.51654 0.25021 0.50768 0.23334 0.50745 0.23867 0.51117 0.22532 0.51042 0.23562 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 O O O 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 -0.251367 -0.222865 -0.249956 -0.073323 -0.107865 -0.201251 0.387378 0.135702 -0.487526 -0.513940 -0.490388 -0.498555 0.567192 -0.648433 -0.763958 -0.780621 -0.182417 -0.538962 0.178828 -0.642829 -0.410282 0.178695 0.235913 0.227525 0.225482 0.245612 0.212318 0.205479 0.233474 0.219637 0.223331 0.233149 0.232050 0.223926 0.236456 0.241806 0.228222 0.219486 0.238466 0.246295 0.224535 0.233252 0.258982 0.253882 0.263502 0.253964 0.00000 -1.17370498e+00 -3.72250935e-01 1.00333189e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.9833 -0.9462 2.5502 4.0372 -188.6357 -119.7768 -135.6131 5.8076 -27.2459 0.7847 -40.6271 28.2317 12.3954 5.8076 -27.2459 0.7847 -167.3545 1.8539 11.3399 11.7062 -4.8595 36.5166 25.7829 2.1589 -0.6790 -6.9760 -9137.7740 -1453.7389 -1016.2303 107.5545 -614.6153 7.7566 -15.5152 -35.3123 -3.3544 -1311.4917 -1529.7278 -422.3263 -5.0629 12.5911 -11.7369 0 -962.8260353 4.986E-9 1.693E-4 -30.2052843,20.9895819,9.2157024,4.3177948,-20.2566253,0.5833808 C01 [X(C19H24O3)] -1.173705 -0.3722509 1.0033319 @ 0.000263223 0.000137724 0.000473941 -0.000280526 0.000044742 -0.000396411 0.000697409 -0.000023696 0.000406780 -0.000000368 0.000059884 0.000109315 -0.000232571 0.000015547 -0.000011269 0.000311579 -0.000405395 -0.000066954 -0.000476663 0.000300994 -0.000552102 0.000198180 0.000055720 0.000151053 0.000052573 0.000069891 0.000046393 0.000185397 0.000101561 -0.000166952 -0.000054241 -0.000062217 -0.000073582 -0.000023226 -0.000028919 0.000299329 -0.000170082 -0.000183605 0.000007666 0.000055393 -0.000046405 0.000016142 -0.000235696 0.000026057 0.000110369 -0.000013406 -0.000032324 -0.000235984 -0.000003967 0.000093414 -0.000021429 -0.000114828 -0.000240246 0.000200707 0.000233690 -0.000026479 0.000149388 0.000076554 0.000389016 0.000091454 -0.000065361 -0.000152171 0.000148974 -0.000599631 -0.000080480 -0.000660143 -0.000018222 0.000017586 -0.000054401 0.000043320 -0.000015281 0.000039069 -0.000017061 0.000054050 0.000072477 -0.000057508 -0.000045331 -0.000009339 -0.000012865 -0.000015390 -0.000000439 -0.000009242 -0.000010731 0.000098245 -0.000076925 -0.000008557 0.000040158 -0.000003242 -0.000013674 0.000000520 0.000016736 0.000051507 0.000069277 0.000022767 0.000016677 -0.000060623 0.000059320 -0.000017811 -0.000085807 -0.000041095 0.000017887 -0.000081504 0.000042020 0.000025693 0.000020027 0.000068958 0.000009436 0.000000007 0.000076054 -0.000038917 -0.000000757 0.000061791 -0.000022464 0.000021167 -0.000022401 0.000037028 0.000026836 0.000028028 0.000008735 0.000034345 -0.000022361 -0.000009083 0.000018677 -0.000042682 -0.000022052 -0.000035990 -0.000011483 0.000010073 -0.000076588 0.000035263 -0.000012251 -0.000095414 0.000020869 -0.000097966 0.000023467 0.000056526 0.000068221 0.000009906 276.20149999999984 AuxInfo=1/0/N:16,15,14,11,12,18,21,9,17,10,20,13,22,4,5,6,19,8,7,3,2,1/CRV:7.3,9.3,11.3,12.3,13.3,17.3,20.1,21.1/rA:46OO1O1CCCCCCCCCC3CCCC3CC3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s1s6;s5;s5;s7s9;s4;s6;s8;s11s13;s7;s8;s8;s12;s1s2s18;s13;s17;s3s20s21;s4;s5;s6;s9;s9;s10;s10;s11;s11;s12;s12;s14;s14;s15;s15;s15;s16;s16;s16;s17;s18;s18;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2098 CBGUSER 000005407 EM64L-G09RevD.01 14-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 132 C1[X(C19H24O3)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 276.20149999999984 0 1 AuxInfo=1/0/N:16,15,14,11,12,18,21,9,17,10,20,13,22,4,5,6,19,8,7,3,2,1/CRV:7.3,9.3,11.3,12.3,13.3,17.3,20.1,21.1/rA:46OO1O1CCCCCCCCCC3CCCC3CC3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s1s6;s5;s5;s7s9;s4;s6;s8;s11s13;s7;s8;s8;s12;s1s2s18;s13;s17;s3s20s21;s4;s5;s6;s9;s9;s10;s10;s11;s11;s12;s12;s14;s14;s15;s15;s15;s16;s16;s16;s17;s18;s18;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-7993.inp" -scrdir="/scratch/" chk=000005407-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 000005407 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 16 16 16 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 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 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 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 (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| 0.000697 0.000184 0.036154 0.008662 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -7.023354e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1903.9220818580 268 624 268 81 81 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 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 0 276.20149999999984 AuxInfo=1/0/N:16,15,14,11,12,18,21,9,17,10,20,13,22,4,5,6,19,8,7,3,2,1/CRV:7.3,9.3,11.3,12.3,13.3,17.3,20.1,21.1/rA:46OO1O1CCCCCCCCCC3CCCC3CC3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s1s6;s5;s5;s7s9;s4;s6;s8;s11s13;s7;s8;s8;s12;s1s2s18;s13;s17;s3s20s21;s4;s5;s6;s9;s9;s10;s10;s11;s11;s12;s12;s14;s14;s15;s15;s15;s16;s16;s16;s17;s18;s18;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.275652 0.000000 9.072741 10.656586 0.000000 3.130318 4.560318 6.343562 0.000000 3.688181 5.466660 5.389809 1.562110 0.000000 2.519259 4.175395 7.508293 1.567657 2.573342 0.000000 1.525208 3.677765 8.285803 2.606836 3.014041 1.553834 0.000000 4.974226 6.448780 4.279057 2.638974 1.595891 4.015709 4.550052 0.000000 3.001400 4.964187 6.471450 2.535761 1.548059 2.985538 2.568624 2.622863 0.000000 2.410371 4.666594 7.573868 2.992666 2.541497 2.572875 1.539324 3.976412 1.538261 0.000000 4.540428 5.648824 5.869580 1.548539 2.572247 2.562299 3.962681 3.035530 3.923625 4.431344 0.000000 2.925696 3.771864 8.674587 2.599256 3.968765 1.550697 2.517137 5.236879 4.389945 3.908295 3.073535 0.000000 5.871274 7.167925 3.660536 2.961522 2.534057 4.389774 5.344329 1.529109 3.931658 5.074234 2.510379 5.371230 0.000000 5.573792 6.533464 4.926612 2.572057 2.997495 3.954358 5.174822 2.575727 4.424561 5.345095 1.551317 4.532985 1.512109 0.000000 2.457556 4.255326 9.467372 3.989406 4.411041 2.594177 1.542037 5.991361 3.912753 2.520142 5.149885 3.039621 6.716330 6.504780 0.000000 4.974025 6.008015 5.278133 3.242278 2.613865 4.679325 5.030545 1.569918 3.078489 4.549001 3.777318 5.684347 2.526000 3.125100 6.561740 0.000000 5.926186 7.595391 3.643914 3.947184 2.542499 5.104909 5.387508 1.518764 3.085778 4.425770 4.393675 6.483076 2.526195 3.904853 6.711722 2.477525 0.000000 2.530093 2.441017 9.434573 3.143390 4.518785 2.554390 2.981290 5.617172 4.675555 4.354444 3.801188 1.544350 5.900765 4.986344 3.632991 5.635919 6.946157 0.000000 1.401045 1.247952 9.720062 3.480583 4.470516 2.937517 2.562630 5.606317 4.118765 3.726526 4.600242 2.614883 6.263487 5.640823 3.270068 5.430401 6.775316 1.532720 0.000000 7.154503 8.529070 2.412498 4.214909 3.631531 5.523094 6.496553 2.544443 4.988939 6.105950 3.574913 6.524259 1.369113 2.514712 7.785086 3.573702 2.848438 7.184130 7.599308 0.000000 7.201505 8.889353 2.413531 4.959224 3.647082 6.108313 6.535751 2.552941 4.364668 5.587391 5.076670 7.464102 2.881034 4.390772 7.784369 3.547878 1.362929 8.061477 8.025081 2.510091 0.000000 7.828303 9.394558 1.275698 5.144047 4.158423 6.363168 7.104205 3.003414 5.252422 6.410322 4.803205 7.556639 2.504176 3.896322 8.348343 4.059985 2.484968 8.247066 8.474810 1.477882 1.483037 0.000000 2.815088 3.817866 6.919108 1.110357 2.169968 2.186991 2.877419 2.907430 2.734584 3.341041 2.169602 2.816335 3.367109 2.837786 4.333249 2.927143 4.302668 2.765958 2.920737 4.721762 5.428959 5.681509 0.000000 4.316729 6.265437 5.046167 2.170402 1.113347 2.763008 3.283082 2.176832 2.168703 2.728347 2.822139 4.230315 2.770882 3.372136 4.428446 3.532568 2.685822 5.094258 5.173504 3.549335 3.495757 3.925719 3.073720 0.000000 3.452870 5.225147 7.217850 2.172888 2.814532 1.110568 2.149670 4.259234 3.399998 2.858464 2.761217 2.173857 4.481150 4.183972 2.761262 5.229095 5.167101 3.501594 3.979391 5.413567 5.996377 6.170262 3.084014 2.543851 0.000000 2.672313 4.285369 7.059570 2.773733 2.190796 3.345787 2.842285 2.929216 1.105914 2.162549 4.206146 4.505592 4.264439 4.590963 4.254479 2.789171 3.572088 4.415207 3.649345 5.442173 4.926624 5.804901 2.507373 3.092361 4.036419 0.000000 3.956640 5.908471 6.202197 3.512301 2.203115 4.003805 3.505377 2.821102 1.104773 2.160268 4.760765 5.458325 4.254888 5.055190 4.678118 3.312113 2.700976 5.775716 5.144964 5.104351 3.921583 5.051419 3.746776 2.550880 4.251507 1.781031 0.000000 3.376680 5.651221 7.323674 3.440826 2.823759 2.900766 2.156683 4.254726 2.181542 1.108570 4.668479 4.304652 5.227080 5.621045 2.690343 5.133347 4.486592 5.057412 4.634182 6.076901 5.463731 6.256393 4.060768 2.550214 2.744700 3.083814 2.482698 0.000000 2.540053 4.662245 8.417209 3.975075 3.502803 3.505580 2.156033 4.793829 2.181243 1.105358 5.467182 4.660207 6.021809 6.331681 2.738049 5.150472 5.095184 4.876983 3.940989 7.055543 6.292346 7.259122 4.127661 3.757130 3.859904 2.475104 2.499165 1.783709 0.000000 4.692782 5.412255 6.819239 2.197190 3.533262 2.830698 4.295313 4.032700 4.725396 5.071733 1.105535 2.736277 3.457020 2.171769 5.351045 4.525158 5.450332 3.335261 4.427165 4.480124 6.146520 5.799123 2.488937 3.843896 3.156296 4.859484 5.658903 5.390103 6.054517 0.000000 5.085563 6.420520 5.618118 2.183264 2.876870 2.756055 4.199351 3.451727 4.281053 4.601985 1.109418 3.361354 2.799137 2.181515 5.182516 4.521194 4.567616 4.434550 5.281235 3.540058 5.055981 4.672299 3.086518 2.676922 2.490603 4.801615 5.017423 4.574579 5.695120 1.781169 0.000000 3.300697 4.150904 9.445094 3.539640 4.749218 2.179274 2.749570 6.136346 5.015849 4.217623 4.020447 1.104367 6.306790 5.533618 2.658851 6.672723 7.277277 2.183184 3.060880 7.395428 8.236678 8.362511 3.846013 4.847938 2.454264 5.217493 6.034556 4.468329 4.859513 3.696509 4.094584 0.000000 3.950170 4.595613 8.459035 2.835927 4.303809 2.203624 3.494263 5.375905 5.043239 4.755691 2.706368 1.103613 5.192225 4.147542 4.037210 5.890979 6.691994 2.179042 3.523507 6.250007 7.538577 7.412971 3.138750 4.487936 2.539666 5.202164 6.089204 5.049544 5.609405 2.084139 2.912996 1.758805 0.000000 5.483845 6.110745 5.607170 2.855522 3.406252 4.300723 5.393176 2.869267 4.610315 5.624326 2.176877 4.715548 2.166653 1.108983 6.798757 2.816094 4.281496 4.816470 5.387148 3.242430 4.911893 4.550514 2.671900 4.056659 4.775749 4.507103 5.284252 6.091565 6.510147 2.463954 3.087481 5.791772 4.395938 0.000000 6.551520 7.417282 4.905321 3.525142 3.999155 4.747626 6.089518 3.518607 5.477486 6.331590 2.191711 5.149029 2.160900 1.104662 7.326873 4.098324 4.685030 5.688693 6.522167 2.615398 4.908659 4.092366 3.844301 4.191829 4.837826 5.690878 6.075102 6.515217 7.351750 2.513347 2.489443 6.095338 4.554977 1.779748 0.000000 2.702436 4.437943 10.047996 4.773066 4.971617 3.535109 2.175114 6.509669 4.146863 2.668071 6.065009 4.045381 7.412942 7.329920 1.103627 6.976622 7.080078 4.388668 3.677654 8.482934 8.198208 8.920644 5.006316 5.034430 3.750507 4.409459 4.750237 2.884658 2.423734 6.324975 6.145573 3.684537 5.085165 7.566749 8.216210 0.000000 2.703613 3.944288 10.217638 4.400758 5.127770 2.920212 2.214229 6.677936 4.762613 3.494121 5.413427 2.764035 7.273677 6.844505 1.102742 7.152784 7.550861 3.214074 3.039486 8.389594 8.631988 9.091243 4.627831 5.218365 3.193727 4.958691 5.624760 3.756026 3.696822 5.388744 5.496791 2.113623 3.750208 7.068047 7.601750 1.778031 0.000000 3.438095 5.303614 9.221665 4.259245 4.556411 2.835272 2.189962 6.148157 4.253005 2.854449 5.235656 3.406396 6.758994 6.625706 1.105601 6.954146 6.754151 4.355432 4.246818 7.688323 7.688257 8.186774 4.842481 4.298330 2.545647 4.828369 4.908479 2.574674 3.231329 5.511885 5.031499 2.909327 4.224045 7.087067 7.360546 1.791153 1.790303 0.000000 4.792605 5.872132 5.900949 3.743159 2.924933 4.979554 4.986913 2.216993 2.805097 4.296361 4.595190 6.061813 3.490399 4.157111 6.479486 1.103474 2.661046 5.905966 5.409344 4.469104 3.867024 4.701322 3.357247 3.860814 5.579349 2.328147 2.833992 4.963888 4.682452 5.340474 5.308101 6.978862 6.445011 3.850987 5.167499 6.722600 7.139083 6.946725 0.000000 6.052935 6.942767 4.947727 4.181761 3.568754 5.682726 6.121886 2.205761 4.125802 5.620786 4.427326 6.628218 2.720070 3.420078 7.652323 1.103864 2.773755 6.562456 6.430325 3.455329 3.506065 3.852916 3.877471 4.360819 6.180261 3.855260 4.216321 6.147242 6.211171 5.140313 5.142421 7.648132 6.723079 3.028618 4.199403 8.077857 8.232376 8.014304 1.783676 0.000000 4.509159 5.220930 6.069192 2.891889 2.830162 4.319136 4.768871 2.232510 3.326902 4.618576 3.399000 5.071833 2.851926 2.877339 6.306662 1.103610 3.459648 4.827549 4.708147 4.077461 4.526010 4.851420 2.268155 3.861972 5.033845 2.834171 3.858465 5.334074 5.231918 3.920827 4.333980 6.113611 5.247741 2.273097 3.870640 6.786798 6.745704 6.804009 1.783420 1.788449 0.000000 5.756696 7.481709 4.535863 4.358925 2.859802 5.351913 5.314348 2.231637 2.809809 4.135105 5.107511 6.787843 3.521931 4.788223 6.587023 2.788291 1.097923 7.149703 6.744789 3.946075 2.126663 3.477493 4.610232 3.083509 5.481991 3.239643 2.095263 4.248666 4.593717 6.136047 5.329517 7.521506 7.158105 5.051724 5.658671 6.786255 7.494747 6.694692 2.510243 3.198682 3.784888 0.000000 3.324287 2.642354 10.458949 4.212625 5.612568 3.502643 3.845450 6.706320 5.739172 5.296734 4.711261 2.204329 6.918346 5.901444 4.160831 6.686220 8.047717 1.104169 2.134009 8.180133 9.150538 9.290484 3.842206 6.142767 4.329086 5.453939 6.832916 5.965586 5.728275 4.077707 5.284183 2.433434 2.642222 5.697360 6.501587 4.869151 3.471490 4.881558 6.953084 7.581456 5.826596 8.250860 0.000000 3.113524 2.762783 9.050600 3.016972 4.447358 2.991023 3.649749 5.266598 4.793663 4.823163 3.442184 2.193452 5.420071 4.375552 4.570149 5.105047 6.695058 1.108027 2.113876 6.717966 7.778785 7.868543 2.397366 5.153574 3.967234 4.417470 5.880575 5.576663 5.411503 2.872474 4.275297 3.078055 2.419221 4.021254 5.045880 5.315668 4.274077 5.255048 5.491727 5.924211 4.177007 6.988021 1.760819 0.000000 7.894006 9.153249 2.639492 4.830030 4.509064 6.080995 7.214996 3.545975 5.949356 6.979732 3.868688 6.907087 2.149557 2.744957 8.449373 4.467611 3.944097 7.616418 8.210574 1.097134 3.489631 2.192619 5.346923 4.371648 5.912571 6.388644 6.144149 6.920650 7.975142 4.602761 3.730597 7.765701 6.464513 3.502056 2.376254 9.228210 8.969443 8.305647 5.437973 4.262897 4.815621 5.041912 8.542161 7.097292 0.000000 7.967365 9.728141 2.648346 5.936537 4.532486 6.992925 7.279885 3.552761 5.021573 6.180121 6.134911 8.406929 3.976043 5.486094 8.454186 4.420410 2.153392 9.017394 8.886579 3.492039 1.096202 2.203007 6.408190 4.303137 6.830458 5.607932 4.375268 5.971172 6.773497 7.215810 6.058403 9.127938 8.533456 5.993751 5.976249 8.773549 9.367051 8.314442 4.550913 4.319848 5.459383 2.477502 10.113025 8.782357 4.375700 0.000000 C19H24O3 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 0 276.20149999999984 AuxInfo=1/0/N:16,15,14,11,12,18,21,9,17,10,20,13,22,4,5,6,19,8,7,3,2,1/CRV:7.3,9.3,11.3,12.3,13.3,17.3,20.1,21.1/rA:46OO1O1CCCCCCCCCC3CCCC3CC3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s1s6;s5;s5;s7s9;s4;s6;s8;s11s13;s7;s8;s8;s12;s1s2s18;s13;s17;s3s20s21;s4;s5;s6;s9;s9;s10;s10;s11;s11;s12;s12;s14;s14;s15;s15;s15;s16;s16;s16;s17;s18;s18;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6302194 0.1660156 0.1568282 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= 16290 NPrTT= 82344 LenC2= 14714 LenP2D= 47460. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 268 RedAO= T EigKep= 5.60D-04 NBF= 268 NBsUse= 268 1.00D-06 EigRej= -1.00D+00 NBFU= 268 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= 260 260 260 260 260 MxSgAt= 46 MxSgA2= 46. 1 Closed 1 0 1 -962.353954861044 -962.502619610083 -0.148664749039 -962.538404932696 -0.035785322613 -961.959420888304 0.578984044391 -962.785236364091 -0.825815475786 -962.810277631552 -0.025041267461 -962.824347414315 -0.014069782763 -962.825721378558 -0.001373964243 -962.825825546490 -0.000104167932 -962.825835944877 -0.000010398387 -962.825993890537 -0.000157945661 -962.825994891565 -0.000001001027 -962.825994652990 0.000000238575 -962.825994986665 -0.000000333675 -962.825995010072 -0.000000023408 -962.825995012324 -0.000000002251 -962.825995012540 -0.000000000216 -962.825995012628 -0.000000000089 -962.825995012643 -0.000000000015 -962.825995013 19 9.579577499012e+02 -6.048963682555e+03 2.224257855783e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=659645815. IVT= 238314 IEndB= 238314 NGot= 2818572288 MDV= 2168658894 LenX= 2168658894 LenY= 2168586629 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= 36046 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= 46. Will process 47 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111111111 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= 2818571556 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=659420935. 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= 36046 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 141 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 138 vectors produced by pass 0 Test12= 1.51D-14 1.00D-09 XBig12= 5.15D+02 1.67D+01. AX will form 138 AO Fock derivatives at one time. 138 vectors produced by pass 1 Test12= 1.51D-14 1.00D-09 XBig12= 3.02D+02 3.70D+00. 138 vectors produced by pass 2 Test12= 1.51D-14 1.00D-09 XBig12= 9.91D-01 6.54D-02. 138 vectors produced by pass 3 Test12= 1.51D-14 1.00D-09 XBig12= 7.45D-04 2.02D-03. 76 vectors produced by pass 4 Test12= 1.51D-14 1.00D-09 XBig12= 7.14D-08 1.63D-05. 5 vectors produced by pass 5 Test12= 1.51D-14 1.00D-09 XBig12= 6.94D-12 2.07D-07. 1 vectors produced by pass 6 Test12= 1.51D-14 1.00D-09 XBig12= 2.95D-15 3.77D-09. InvSVY: IOpt=1 It= 1 EMax= 1.24D-14 Solved reduced A of dimension 634 with 141 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 206.16 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 269.141 -5.590 185.307 -20.996 -0.422 164.045 489.144 -9.636 315.950 -96.229 -0.307 316.121 (Enter /mnt/data/applications/G09/g09/l716.exe) PT4540.100S 2017-04-14T04:33:10.000+02:00 -18.80011 -18.75404 -18.73793 -10.02998 -9.98389 -9.97641 -9.94542 -9.93606 -9.93106 -9.92786 -9.92747 -9.92730 -9.92488 -9.92088 -9.91686 -9.91595 -9.91395 -9.91124 -9.90876 -9.90688 -9.90637 -9.90564 -0.99875 -0.92942 -0.92815 -0.80979 -0.77970 -0.74637 -0.73697 -0.72332 -0.69523 -0.68727 -0.66609 -0.63756 -0.61842 -0.60122 -0.58369 -0.56997 -0.55871 -0.54270 -0.52687 -0.50698 -0.47589 -0.45553 -0.45446 -0.44960 -0.43856 -0.42964 -0.42588 -0.42289 -0.41146 -0.40560 -0.39460 -0.38671 -0.38350 -0.38106 -0.37224 -0.37024 -0.36423 -0.36104 -0.36065 -0.35266 -0.34706 -0.34201 -0.33734 -0.33003 -0.32954 -0.32412 -0.32148 -0.31782 -0.30841 -0.30241 -0.29671 -0.28571 -0.27903 -0.26520 -0.24988 -0.24558 -0.23130 -0.22065 -0.18933 -0.09725 -0.04854 -0.04460 0.03087 0.04899 0.05489 0.05857 0.06799 0.07456 0.08217 0.08651 0.09061 0.09550 0.10153 0.10562 0.10676 0.11101 0.11749 0.12172 0.12435 0.12992 0.13166 0.13790 0.14586 0.14892 0.15182 0.15504 0.15753 0.16183 0.16512 0.16674 0.17455 0.17572 0.17785 0.18414 0.18670 0.19481 0.19638 0.20043 0.20760 0.21246 0.21736 0.22278 0.22521 0.23413 0.23996 0.24217 0.24882 0.25896 0.26764 0.27623 0.27875 0.28754 0.28851 0.29604 0.30385 0.31077 0.31966 0.32194 0.32577 0.33206 0.33760 0.34907 0.35152 0.35671 0.36354 0.37035 0.37205 0.37921 0.38534 0.38624 0.39087 0.40481 0.40795 0.41597 0.42347 0.42683 0.43887 0.44178 0.45247 0.45691 0.46472 0.47262 0.48067 0.48645 0.49164 0.49442 0.50110 0.50535 0.51545 0.51977 0.53638 0.54132 0.55581 0.56672 0.57191 0.57752 0.59306 0.60575 0.61268 0.62454 0.63591 0.65396 0.67210 0.69035 0.71170 0.72987 0.76027 0.77128 0.77714 0.78529 0.80201 0.81042 0.82263 0.84381 0.85790 0.86861 0.87969 0.89145 0.90899 0.91201 0.92385 0.92818 0.94798 0.95709 0.96832 0.97509 0.98349 0.98796 1.01335 1.01878 1.03352 1.05436 1.06453 1.07185 1.08268 1.08842 1.10876 1.12510 1.12904 1.13286 1.14820 1.15240 1.16545 1.17693 1.17809 1.19505 1.20537 1.22637 1.25532 1.26816 1.27668 1.30522 1.31731 1.33635 1.36141 1.41786 1.44048 1.45416 1.49514 1.54518 1.58479 1.66432 1.71528 1.81328 22.34435 22.40496 22.46508 22.53227 22.53905 22.56833 22.58547 22.59851 22.61770 22.63090 22.63511 22.66615 22.66924 22.67676 22.69115 22.70079 22.72985 22.75996 22.76890 41.51536 41.57212 41.58541 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 O O O 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 -0.251395 -0.222867 -0.249957 -0.073326 -0.108134 -0.201290 0.387402 0.136256 -0.487614 -0.513737 -0.490451 -0.498532 0.567192 -0.648337 -0.763957 -0.780788 -0.182648 -0.538950 0.178845 -0.642847 -0.410293 0.178700 0.235915 0.227590 0.225492 0.245630 0.212329 0.205439 0.233446 0.219644 0.223334 0.233131 0.232056 0.223887 0.236443 0.241802 0.228208 0.219488 0.238472 0.246304 0.224535 0.233262 0.258968 0.253874 0.263516 0.253961 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 O O O C C C C C C C C C C C C C C C C C C C -0.251395 -0.222867 -0.249957 0.162588 0.119456 0.024202 0.387402 0.136256 -0.029655 -0.074852 -0.047473 -0.033344 0.567192 -0.188007 -0.074458 -0.071477 0.050614 -0.026107 0.178845 -0.379330 -0.156332 0.178700 0.00000 -1.17868375e+00 3.46861802e-01 -1.00647880e+00 2.69141423e+02 -5.58955305e+00 1.85307423e+02 -2.09958945e+01 -4.22198332e-01 1.64045021e+02 -10.5498 -6.3551 0.0006 0.0007 0.0008 19.1223 31.2718 36.1325 49.1117 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 31.1192 35.9897 48.6758 90.3178 113.3020 130.2562 161.4131 177.0676 193.3624 212.8313 222.3384 237.2530 250.9986 268.5793 286.4604 298.1959 321.1342 342.0471 350.6035 360.2767 404.3275 415.0766 438.9706 456.3135 461.6113 471.0456 479.3169 496.4222 507.3744 522.5210 528.6767 546.2471 585.3039 622.7620 658.8270 680.1149 694.8384 721.2198 747.1370 788.6768 810.7232 821.6780 839.5296 850.7449 864.4305 883.7114 904.6564 910.1834 920.4074 935.1671 949.1631 952.7159 955.4909 968.4713 995.9475 1008.0810 1014.8446 1031.6093 1046.4032 1067.1969 1073.1634 1079.0745 1097.5720 1109.3293 1114.2074 1129.7042 1139.4024 1155.9211 1156.8726 1170.6393 1184.2207 1194.6014 1204.3639 1228.4321 1234.8231 1243.2252 1255.5551 1276.4259 1278.8220 1289.1113 1301.0142 1306.6662 1318.1125 1320.9763 1332.1354 1337.3646 1345.9898 1348.2004 1353.2396 1355.6605 1364.9356 1382.0757 1389.3845 1393.1612 1446.9109 1447.7540 1462.0321 1463.4137 1464.5727 1469.0802 1474.6115 1479.5703 1485.4386 1505.7737 1560.5542 1611.8881 1648.9804 1660.9780 2941.6238 2962.9958 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