Gaussian 09 GINC-KIMIK2064 CBGUSER 000273929 EM64L-G09RevD.01 12-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 420.2439999999997 0 1 AuxInfo=1/0/N:17,18,15,16,13,14,23,25,24,26,27,29,28,30,21,22,31,32,11,12,19,20,9,10,3,4,5,7,6,8,1,2/E:(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)/CRV:7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,21.3,22.3,25.1,26.1,27.1,28.1,29.1,30.1/rA:54OOO1O1O1O1O1O1NNCCCCCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s5s7;s6s8;s1;s2s11;s11;s12;s13;s14;s15;s16s17;s1s3;s2s4;s19;s20;s21;s22;s21;s22;s23;s24;s25;s26;s9s27s29;s10s28s30;s11;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s23;s24;s25;s26;s27;s28;s29;s30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-2693.inp" -scrdir="/scratch/" chk=000273929.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000273929 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 16 16 16 16 16 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 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 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 0 0 0 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 7 8 9 10 11 11 11 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 19 20 21 21 22 22 23 23 24 24 25 25 26 26 27 27 28 28 29 29 30 30 11 19 12 20 19 20 9 10 9 10 31 32 12 13 33 14 34 15 35 36 16 37 38 17 39 40 18 41 42 18 43 44 45 46 21 22 23 25 24 26 27 47 28 48 29 49 30 50 31 51 32 52 31 53 32 54 1.4783 1.3686 1.4799 1.3692 1.2099 1.2095 1.2192 1.2192 1.2189 1.2189 1.4874 1.4875 1.5403 1.5267 1.1155 1.5269 1.115 1.5359 1.1123 1.1104 1.5317 1.112 1.1104 1.5335 1.1094 1.109 1.5357 1.1091 1.1113 1.5347 1.108 1.1101 1.1072 1.109 1.4921 1.4919 1.4027 1.4014 1.4027 1.4014 1.3953 1.0935 1.3953 1.0935 1.3968 1.0996 1.3969 1.0997 1.4028 1.0963 1.4028 1.0963 1.4013 1.0966 1.4012 1.0967 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 12 5 5 7 6 6 8 1 1 1 12 12 13 2 2 2 11 11 14 11 11 11 15 15 35 12 12 12 16 16 37 13 13 13 17 17 39 14 14 14 18 18 41 15 15 15 18 18 43 16 16 16 17 17 45 1 1 3 2 2 4 19 19 23 20 20 24 21 21 27 22 22 28 21 21 29 22 22 30 23 23 31 24 24 32 25 25 31 26 26 32 9 9 27 10 10 28 1 2 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 29 29 29 30 30 30 31 31 31 32 32 32 19 20 7 31 31 8 32 32 12 13 33 13 33 33 11 14 34 14 34 34 15 35 36 35 36 36 16 37 38 37 38 38 17 39 40 39 40 40 18 41 42 41 42 42 18 43 44 43 44 44 17 45 46 45 46 46 3 21 21 4 22 22 23 25 25 24 26 26 27 47 47 28 48 48 29 49 49 30 50 50 31 51 51 32 52 52 31 53 53 32 54 54 27 29 29 28 30 30 119.2855 119.3773 125.1506 117.3987 117.4506 125.1558 117.3919 117.4523 103.9977 104.0765 108.7107 115.8074 111.164 112.2606 103.8618 102.305 109.0367 116.2282 111.3281 113.0151 114.2119 108.8493 108.105 110.3957 109.1814 105.7305 114.9259 107.7726 109.5447 109.6009 109.6918 104.8047 114.1004 108.8001 109.9931 108.5508 110.2409 104.7103 114.5276 108.1989 109.4175 109.374 109.8031 105.0835 114.7602 109.7435 108.4257 109.6922 108.5494 105.2209 113.3647 110.7753 109.0225 109.9448 108.5092 104.8434 122.8982 108.8895 128.2098 122.8548 108.8851 128.2575 118.8376 119.8989 121.2541 118.8393 119.893 121.2582 119.4875 120.1745 120.3368 119.4851 120.1819 120.3318 119.503 120.1339 120.3628 119.4989 120.1475 120.3533 119.0085 120.9986 119.9928 119.0084 121.0004 119.9911 118.9881 120.853 120.1589 118.9881 120.8458 120.166 119.0589 119.1841 121.757 119.0524 119.1879 121.7597 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 19 19 19 11 11 20 20 20 12 12 5 5 7 7 6 6 8 8 1 1 1 13 13 13 33 33 33 1 1 1 12 12 12 33 33 33 2 2 2 11 11 11 34 34 34 11 11 11 35 35 35 36 36 36 12 12 12 37 37 37 38 38 38 13 13 13 39 39 39 40 40 40 14 14 14 41 41 41 42 42 42 15 15 15 43 43 43 44 44 44 1 1 3 3 2 2 4 4 19 19 25 25 19 19 23 23 20 20 26 26 20 20 24 24 21 21 47 47 22 22 48 48 21 21 49 49 22 22 50 50 23 23 51 51 24 24 52 52 25 25 53 53 26 26 54 54 1 1 1 1 1 2 2 2 2 2 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 11 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 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 19 19 19 19 20 20 20 20 21 21 21 21 21 21 21 21 22 22 22 22 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 27 28 28 28 28 29 29 29 29 30 30 30 30 11 11 11 19 19 12 12 12 20 20 31 31 31 31 32 32 32 32 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 21 21 21 21 22 22 22 22 23 23 23 23 25 25 25 25 24 24 24 24 26 26 26 26 27 27 27 27 28 28 28 28 29 29 29 29 30 30 30 30 31 31 31 31 32 32 32 32 31 31 31 31 32 32 32 32 12 13 33 3 21 11 14 34 4 22 27 29 27 29 28 30 28 30 2 14 34 2 14 34 2 14 34 15 35 36 15 35 36 15 35 36 16 37 38 16 37 38 16 37 38 17 39 40 17 39 40 17 39 40 18 41 42 18 41 42 18 41 42 18 43 44 18 43 44 18 43 44 17 45 46 17 45 46 17 45 46 16 45 46 16 45 46 16 45 46 23 25 23 25 24 26 24 26 27 47 27 47 29 49 29 49 28 48 28 48 30 50 30 50 31 51 31 51 32 52 32 52 31 53 31 53 32 54 32 54 9 29 9 29 10 30 10 30 9 27 9 27 10 28 10 28 108.7223 -129.6049 -9.7857 4.8498 -174.616 108.1955 -130.49 -10.5838 5.0875 -174.378 0.4647 -179.5833 -179.615 0.337 0.4758 -179.5749 -179.5964 0.3529 -72.6992 175.8145 44.4951 173.7864 62.3001 -69.0194 44.1107 -67.3756 161.3049 -64.1259 172.0063 57.6119 49.3432 -74.5246 171.081 178.4875 54.6197 -59.7747 -177.7983 59.6931 -53.793 -65.4135 172.0779 58.5917 65.1129 -57.3957 -170.8818 -105.4393 133.1982 19.037 17.594 -103.7686 142.0703 133.4169 12.0544 -102.1068 -44.5433 -166.8095 79.2156 76.9762 -45.2899 -159.2649 -168.4707 69.2632 -44.7118 67.5191 -56.5226 -170.9528 -170.9805 64.9778 -49.4524 -56.8247 179.1336 64.7035 107.3499 -16.7971 -131.6705 -131.025 104.828 -10.0455 -16.2027 -140.3497 104.7769 -69.8421 54.7555 168.8895 54.2268 178.8244 -67.0417 168.6973 -66.7051 47.4289 -139.6041 41.4942 40.9667 -137.935 -139.4942 41.6196 41.0776 -137.8086 -179.3264 0.2774 -0.4401 179.1637 179.1478 -0.6278 0.2732 -179.5024 -179.3032 0.3031 -0.4328 179.1736 179.1239 -0.6522 0.2652 -179.5109 0.2189 -179.9109 -179.3842 0.4859 0.2206 -179.9091 -179.3852 0.4852 0.1093 -179.9251 179.8843 -0.1501 0.1089 -179.9306 179.8845 -0.1551 -179.8853 0.1639 0.2432 -179.7076 -179.8982 0.1538 0.23 -179.7179 179.7197 -0.3297 -0.2462 179.7045 179.7319 -0.3202 -0.2288 179.7191 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 310 324 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 54 54 54 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= 27966 NPrTT= 144654 LenC2= 21990 LenP2D= 66067. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 364 RedAO= T EigKep= 5.57D-04 NBF= 364 NBsUse= 364 1.00D-06 EigRej= -1.00D+00 NBFU= 364 Using GEDIIS/GDIIS optimizer. local minimum Step number 34 out of a maximum of 310 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00254 0.00295 0.00381 0.00459 0.00502 0.00514 0.00534 0.00608 0.00694 0.00952 0.01034 0.01608 0.01617 0.01718 0.01738 0.01985 0.01997 0.02056 0.02066 0.02077 0.02081 0.02091 0.02095 0.02099 0.02102 0.02103 0.02110 0.02112 0.02112 0.02118 0.02146 0.02364 0.03137 0.03284 0.03352 0.03576 0.03670 0.04119 0.04517 0.04554 0.04620 0.04721 0.04764 0.05024 0.05325 0.05463 0.05791 0.05954 0.06604 0.06694 0.07131 0.07468 0.07876 0.08479 0.08780 0.08875 0.08940 0.09029 0.09145 0.09257 0.09786 0.09851 0.12590 0.12662 0.12842 0.13836 0.15283 0.15866 0.15960 0.15981 0.15990 0.16001 0.16005 0.16006 0.16042 0.17005 0.17536 0.20379 0.20615 0.21945 0.22008 0.22069 0.22890 0.22960 0.23511 0.23863 0.24061 0.24869 0.24887 0.24959 0.24991 0.25002 0.25018 0.25063 0.25136 0.25355 0.25445 0.27396 0.27498 0.27952 0.28137 0.28531 0.29010 0.29246 0.29700 0.30074 0.30813 0.31281 0.32059 0.32070 0.32409 0.32480 0.32524 0.32573 0.32602 0.32647 0.32682 0.32694 0.32705 0.32781 0.32884 0.33082 0.33205 0.33618 0.33661 0.33767 0.33901 0.34052 0.34063 0.34088 0.34102 0.34407 0.34418 0.35307 0.36266 0.37998 0.41441 0.41539 0.41864 0.41942 0.45257 0.45314 0.45423 0.45594 0.45681 0.45837 0.46366 0.46991 0.50915 0.52731 0.65829 0.95718 0.95779 0.95955 0.99768 1.00189 RFO step: Lambda=-1.77768326D-07. 1 2 3 0.00173982 0.00000268 0.00000000 0.00000140 0.00000012 0.00000012 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 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 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 2.84927 2.63395 2.83810 2.63029 2.37194 2.37365 2.43784 2.43858 2.43848 2.43845 2.81347 2.81298 2.90404 2.90772 2.09023 2.91311 2.08695 2.94224 2.08918 2.08986 2.93738 2.09076 2.09248 2.93244 2.09190 2.09372 2.94260 2.09156 2.09034 2.93443 2.09859 2.09531 2.09521 2.09249 2.83111 2.82810 2.68207 2.68186 2.68165 2.68390 2.65780 2.06787 2.65717 2.06802 2.65955 2.06448 2.66016 2.06646 2.66893 2.06506 2.66926 2.06498 2.66833 2.06506 2.66866 2.06507 2.05592 2.04858 2.16879 2.05742 2.05698 2.16797 2.05729 2.05792 1.85060 1.84734 1.87098 2.02411 1.91709 1.94385 1.81395 1.87219 1.86964 2.03508 1.93210 1.92928 2.02556 1.89806 1.84575 1.92190 1.91677 1.84622 2.04323 1.84339 1.90085 1.88630 1.91699 1.86393 2.02037 1.88693 1.91690 1.86740 1.92368 1.83873 2.02557 1.85200 1.92961 1.90469 1.90373 1.83837 2.06444 1.88885 1.87905 1.88597 1.88403 1.85061 2.01043 1.92362 1.89192 1.92504 1.86323 1.84054 2.16769 1.94683 2.16858 2.15891 1.94407 2.18020 2.05638 2.12881 2.09800 2.05614 2.12581 2.10121 2.09958 2.07146 2.11214 2.09891 2.07143 2.11285 2.09607 2.08184 2.10527 2.09174 2.08694 2.10450 2.06645 2.12972 2.08702 2.06589 2.13042 2.08688 2.06935 2.12834 2.08550 2.07139 2.12558 2.08622 2.07376 2.07249 2.13693 2.07247 2.07348 2.13723 1.84795 -2.27581 -0.19929 0.03548 -3.11967 2.56921 -1.54850 0.52321 0.02920 -3.11021 0.00011 -3.14020 3.14020 -0.00011 0.00668 -3.13620 -3.13547 0.00483 -1.05086 -3.10674 0.95120 -3.09512 1.13218 -1.09306 0.96527 -1.09062 2.96733 -1.25127 2.85426 0.87829 0.79481 -1.38284 2.92438 3.00423 0.82658 -1.14939 3.06840 0.96859 -1.02787 -1.19100 2.99237 0.99591 1.03563 -1.06419 -3.06065 -1.76776 2.42187 0.42416 0.39762 -1.69594 2.58953 2.42390 0.33035 -1.66737 -0.71598 -2.83475 1.46366 1.36101 -0.75776 -2.74253 -2.89481 1.26961 -0.71517 1.13341 -1.01706 -3.01028 -3.04563 1.08710 -0.90613 -1.05504 3.07768 1.08446 1.73867 -0.45293 -2.45912 -2.45407 1.63752 -0.36866 -0.45416 -2.64576 1.63124 -1.15182 1.03904 3.03018 1.00008 -3.09224 -1.10110 2.99437 -1.09795 0.89319 -3.10611 0.03413 0.02192 -3.12103 -3.08097 0.06811 0.06283 -3.07127 3.13983 0.00073 -0.00043 -3.13953 -3.13978 0.00251 0.00043 -3.14047 -3.13785 0.00199 -0.00364 3.13620 3.13648 -0.00123 0.00257 -3.13514 -0.00056 -3.14097 3.13848 -0.00192 0.00179 -3.14059 -3.13801 0.00279 0.00058 -3.14135 3.14147 -0.00047 0.00029 -3.14076 3.13796 -0.00309 -3.13863 0.00163 0.00180 -3.14112 3.14137 0.00112 0.00055 -3.13970 3.13862 -0.00164 -0.00264 3.14029 3.14077 -0.00217 -0.00135 3.13889 -0.00001 0.00010 -0.00002 0.00001 -0.00004 0.00003 -0.00001 0.00000 -0.00001 -0.00003 0.00002 0.00003 -0.00002 0.00009 -0.00002 0.00001 -0.00003 0.00001 0.00000 -0.00001 -0.00003 0.00000 0.00001 0.00002 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00002 0.00000 0.00000 0.00000 0.00000 -0.00005 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00002 0.00001 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00003 0.00000 0.00000 0.00000 0.00006 0.00002 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00002 0.00001 0.00001 -0.00002 -0.00001 0.00002 0.00000 0.00001 0.00002 0.00001 -0.00002 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-0.00003 -0.00004 0.00007 0.00002 -0.00005 0.00003 -0.00008 0.00007 0.00002 0.00003 -0.00005 0.00002 0.00001 0.00003 -0.00004 -0.00002 0.00002 0.00001 0.00005 -0.00008 0.00003 -0.00003 0.00004 -0.00002 -0.00005 0.00008 -0.00002 -0.00211 -0.00226 -0.00190 0.00036 0.00021 0.00387 0.00379 0.00392 0.00027 -0.00019 -0.00079 -0.00090 -0.00018 -0.00029 -0.00094 -0.00092 -0.00013 -0.00010 0.00027 0.00001 -0.00001 0.00020 -0.00006 -0.00008 0.00029 0.00003 0.00001 0.00034 0.00054 0.00049 0.00053 0.00073 0.00068 0.00013 0.00033 0.00028 -0.00103 -0.00077 -0.00070 -0.00103 -0.00077 -0.00070 -0.00099 -0.00073 -0.00066 -0.00017 -0.00037 -0.00029 -0.00024 -0.00045 -0.00036 -0.00047 -0.00068 -0.00059 0.00130 0.00133 0.00144 0.00111 0.00113 0.00125 0.00096 0.00099 0.00111 -0.00008 -0.00017 -0.00014 0.00004 -0.00005 -0.00002 -0.00003 -0.00011 -0.00008 -0.00046 -0.00054 -0.00047 -0.00058 -0.00066 -0.00059 -0.00056 -0.00063 -0.00057 -0.00038 -0.00025 -0.00029 -0.00029 -0.00017 -0.00020 -0.00037 -0.00024 -0.00028 0.00249 0.00297 0.00235 0.00282 -0.00159 -0.00168 -0.00206 -0.00215 0.00020 0.00002 -0.00027 -0.00045 -0.00028 -0.00039 0.00021 0.00010 -0.00006 0.00005 0.00003 0.00014 0.00013 0.00027 0.00004 0.00018 0.00016 0.00004 0.00034 0.00023 -0.00005 -0.00008 -0.00016 -0.00019 -0.00004 0.00005 0.00007 0.00016 -0.00008 -0.00001 -0.00022 -0.00015 -0.00011 0.00001 0.00001 0.00013 0.00004 0.00001 0.00006 0.00003 0.00005 -0.00007 -0.00004 -0.00016 0.00003 0.00005 -0.00004 -0.00001 2.84920 2.63414 2.83803 2.63023 2.37188 2.37367 2.43780 2.43857 2.43843 2.43839 2.81357 2.81309 2.90396 2.90790 2.09018 2.91311 2.08689 2.94232 2.08915 2.08982 2.93741 2.09074 2.09252 2.93251 2.09190 2.09367 2.94261 2.09157 2.09030 2.93453 2.09860 2.09529 2.09521 2.09251 2.83100 2.82808 2.68206 2.68183 2.68165 2.68390 2.65781 2.06787 2.65719 2.06802 2.65955 2.06452 2.66020 2.06649 2.66891 2.06507 2.66928 2.06498 2.66839 2.06505 2.66869 2.06506 2.05605 2.04862 2.16885 2.05737 2.05696 2.16795 2.05729 2.05795 1.85086 1.84737 1.87101 2.02385 1.91678 1.94414 1.81383 1.87254 1.86941 2.03491 1.93220 1.92933 2.02562 1.89810 1.84598 1.92170 1.91673 1.84615 2.04337 1.84330 1.90096 1.88608 1.91708 1.86387 2.02020 1.88698 1.91699 1.86761 1.92364 1.83860 2.02566 1.85185 1.92958 1.90472 1.90381 1.83834 2.06439 1.88891 1.87910 1.88602 1.88398 1.85055 2.01062 1.92365 1.89176 1.92497 1.86322 1.84055 2.16804 1.94656 2.16849 2.15900 1.94397 2.18021 2.05643 2.12873 2.09802 2.05607 2.12581 2.10129 2.09954 2.07151 2.11213 2.09888 2.07139 2.11292 2.09608 2.08180 2.10530 2.09165 2.08701 2.10452 2.06648 2.12967 2.08704 2.06590 2.13046 2.08683 2.06933 2.12835 2.08551 2.07144 2.12550 2.08624 2.07373 2.07253 2.13692 2.07242 2.07356 2.13721 1.84583 -2.27807 -0.20119 0.03583 -3.11946 2.57309 -1.54470 0.52713 0.02947 -3.11040 -0.00068 -3.14110 3.14002 -0.00040 0.00574 -3.13712 -3.13560 0.00472 -1.05059 -3.10673 0.95119 -3.09492 1.13212 -1.09315 0.96556 -1.09058 2.96734 -1.25093 2.85480 0.87878 0.79534 -1.38211 2.92506 3.00437 0.82691 -1.14910 3.06737 0.96781 -1.02858 -1.19203 2.99160 0.99521 1.03464 -1.06491 -3.06130 -1.76792 2.42149 0.42387 0.39738 -1.69639 2.58917 2.42344 0.32967 -1.66796 -0.71468 -2.83343 1.46511 1.36212 -0.75663 -2.74128 -2.89385 1.27060 -0.71406 1.13332 -1.01722 -3.01042 -3.04559 1.08705 -0.90615 -1.05507 3.07757 1.08438 1.73821 -0.45347 -2.45959 -2.45465 1.63686 -0.36926 -0.45472 -2.64639 1.63067 -1.15220 1.03879 3.02989 0.99978 -3.09241 -1.10131 2.99400 -1.09819 0.89291 -3.10362 0.03710 0.02426 -3.11821 -3.08257 0.06643 0.06077 -3.07342 3.14003 0.00075 -0.00070 -3.13998 -3.14006 0.00212 0.00064 -3.14037 -3.13791 0.00204 -0.00361 3.13634 3.13661 -0.00096 0.00261 -3.13496 -0.00041 -3.14093 3.13882 -0.00170 0.00174 -3.14067 -3.13817 0.00260 0.00054 -3.14130 3.14154 -0.00030 0.00021 -3.14077 3.13774 -0.00324 -3.13874 0.00164 0.00181 -3.14100 3.14141 0.00113 0.00061 -3.13966 3.13867 -0.00171 -0.00268 3.14013 3.14080 -0.00211 -0.00139 3.13888 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000103 0.000015 0.009627 0.001740 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.405228e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 1 1 2 2 3 4 5 6 7 8 9 10 11 11 11 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 19 20 21 21 22 22 23 23 24 24 25 25 26 26 27 27 28 28 29 29 30 30 11 19 12 20 19 20 9 10 9 10 31 32 12 13 33 14 34 15 35 36 16 37 38 17 39 40 18 41 42 18 43 44 45 46 21 22 23 25 24 26 27 47 28 48 29 49 30 50 31 51 32 52 31 53 32 54 1.5078 1.3938 1.5019 1.3919 1.2552 1.2561 1.29 1.2904 1.2904 1.2904 1.4888 1.4886 1.5367 1.5387 1.1061 1.5416 1.1044 1.557 1.1055 1.1059 1.5544 1.1064 1.1073 1.5518 1.107 1.1079 1.5572 1.1068 1.1062 1.5528 1.1105 1.1088 1.1087 1.1073 1.4982 1.4966 1.4193 1.4192 1.4191 1.4203 1.4064 1.0943 1.4061 1.0943 1.4074 1.0925 1.4077 1.0935 1.4123 1.0928 1.4125 1.0927 1.412 1.0928 1.4122 1.0928 -DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 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 11 12 5 5 7 6 6 8 1 1 1 12 12 13 2 2 2 11 11 14 11 11 11 15 15 35 12 12 12 16 16 37 13 13 13 17 17 39 14 14 14 18 18 41 15 15 15 18 18 43 16 16 16 17 17 45 1 1 3 2 2 4 19 19 23 20 20 24 21 21 27 22 22 28 21 21 29 22 22 30 23 23 31 24 24 32 25 25 31 26 26 32 9 9 27 10 10 28 1 2 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 29 29 29 30 30 30 31 31 31 32 32 32 19 20 7 31 31 8 32 32 12 13 33 13 33 33 11 14 34 14 34 34 15 35 36 35 36 36 16 37 38 37 38 38 17 39 40 39 40 40 18 41 42 41 42 42 18 43 44 43 44 44 17 45 46 45 46 46 3 21 21 4 22 22 23 25 25 24 26 26 27 47 47 28 48 48 29 49 49 30 50 50 31 51 51 32 52 52 31 53 53 32 54 54 27 29 29 28 30 30 117.7953 117.3748 124.2623 117.8815 117.8562 124.2154 117.8742 117.9104 106.0319 105.8447 107.199 115.973 109.8411 111.3746 103.9317 107.2688 107.1225 116.6012 110.7014 110.5396 116.0562 108.7509 105.7539 110.1168 109.8228 105.7808 117.0684 105.6186 108.9108 108.077 109.8352 106.7955 115.7589 108.1131 109.8305 106.9939 110.2189 105.3517 116.0567 106.1119 110.5583 109.1308 109.0758 105.3306 118.2834 108.2232 107.6617 108.0581 107.9468 106.0323 115.1892 110.2153 108.3988 110.2967 106.7553 105.4553 124.1994 111.5453 124.2504 123.6966 111.3872 124.9161 117.8219 121.9717 120.2063 117.8084 121.7997 120.3905 120.2969 118.686 121.0169 120.2586 118.684 121.0574 120.0957 119.2809 120.6234 119.8477 119.573 120.579 118.3986 122.0241 119.5772 118.3666 122.0642 119.5692 118.5651 121.9447 119.4903 118.682 121.7867 119.5314 118.8178 118.7449 122.4373 118.7438 118.8018 122.4544 -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 = 0.0001|-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 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 19 19 19 11 11 20 20 20 12 12 5 5 7 7 6 6 8 8 1 1 1 13 13 13 33 33 33 1 1 1 12 12 12 33 33 33 2 2 2 11 11 11 34 34 34 11 11 11 35 35 35 36 36 36 12 12 12 37 37 37 38 38 38 13 13 13 39 39 39 40 40 40 14 14 14 41 41 41 42 42 42 15 15 15 43 43 43 44 44 44 1 1 3 3 2 2 4 4 19 19 25 25 19 19 23 23 20 20 26 26 20 20 24 24 21 21 47 47 22 22 48 48 21 21 49 49 22 22 50 50 23 23 51 51 24 24 52 52 25 25 53 53 26 26 54 1 1 1 1 1 2 2 2 2 2 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 11 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 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 19 19 19 19 20 20 20 20 21 21 21 21 21 21 21 21 22 22 22 22 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 27 28 28 28 28 29 29 29 29 30 30 30 11 11 11 19 19 12 12 12 20 20 31 31 31 31 32 32 32 32 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 21 21 21 21 22 22 22 22 23 23 23 23 25 25 25 25 24 24 24 24 26 26 26 26 27 27 27 27 28 28 28 28 29 29 29 29 30 30 30 30 31 31 31 31 32 32 32 32 31 31 31 31 32 32 32 12 13 33 3 21 11 14 34 4 22 27 29 27 29 28 30 28 30 2 14 34 2 14 34 2 14 34 15 35 36 15 35 36 15 35 36 16 37 38 16 37 38 16 37 38 17 39 40 17 39 40 17 39 40 18 41 42 18 41 42 18 41 42 18 43 44 18 43 44 18 43 44 17 45 46 17 45 46 17 45 46 16 45 46 16 45 46 16 45 46 23 25 23 25 24 26 24 26 27 47 27 47 29 49 29 49 28 48 28 48 30 50 30 50 31 51 31 51 32 52 32 52 31 53 31 53 32 54 32 54 9 29 9 29 10 30 10 30 9 27 9 27 10 28 10 105.8797 -130.3945 -11.4185 2.0327 -178.7439 147.205 -88.7225 29.9776 1.6732 -178.2019 0.0062 -179.9202 179.9202 -0.0062 0.383 -179.6911 -179.6494 0.2765 -60.2097 -178.0033 54.4997 -177.3374 64.869 -62.628 55.3059 -62.4877 170.0153 -71.6926 163.5371 50.3225 45.5392 -79.2311 167.5544 172.1299 47.3596 -65.855 175.8064 55.4959 -58.8929 -68.239 171.4504 57.0617 59.3372 -60.9733 -175.3621 -101.2851 138.7629 24.3024 22.7819 -97.1701 148.3693 138.8795 18.9275 -95.533 -41.0226 -162.4193 83.8617 77.9803 -43.4164 -157.1354 -165.8603 72.743 -40.976 64.9394 -58.273 -172.4762 -174.5016 62.286 -51.9173 -60.4495 176.3381 62.1349 99.6183 -25.951 -140.897 -140.6076 93.8231 -21.1229 -26.0216 -151.5909 93.4631 -65.9946 59.5327 173.6166 57.3002 -177.1724 -63.0885 171.5647 -62.908 51.1759 -177.9673 1.9552 1.2557 -178.8218 -176.5267 3.9027 3.6 -175.9706 179.8991 0.0419 -0.0249 -179.8821 -179.8963 0.1436 0.0244 -179.9357 -179.7856 0.1143 -0.2087 179.6912 179.7069 -0.0706 0.1472 -179.6303 -0.0324 -179.9641 179.8215 -0.1102 0.1027 -179.9427 -179.7948 0.1598 0.0333 -179.9863 179.9928 -0.0268 0.0165 -179.9523 179.7918 -0.177 -179.8302 0.0934 0.1033 -179.9732 179.9873 0.0643 0.0316 -179.8914 179.8297 -0.0939 -0.1512 179.9252 179.9529 -0.1242 -0.0776 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 420.2439999999997 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-0.08825 -0.50270 0.35763 0.44455 -0.03768 -0.03966 0.09191 -0.37839 0.41801 0.04033 -0.41046 -0.63094 0.20390 -0.18657 -1.44674 0.76760 -0.43003 1.10330 0.09333 0.64194 -0.84988 -0.01714 0.72326 0.06987 -0.61172 -0.29886 1.24913 0.19709 0.07253 -0.54071 0.15305 -0.20491 -0.24375 0.53229 0.43645 -0.39719 -1.73605 -2.61545 0.75550 0.45840 0.16632 0.08984 -0.24280 -0.23241 0.28760 -0.16656 -2.18907 -1.54353 -0.21381 0.61748 -0.08075 0.05608 0.14806 0.32308 0.02219 0.05876 0.05186 0.06728 -0.04736 0.01495 0.00086 -0.05254 0.03806 -0.00699 -0.07928 0.11095 0.08007 -0.04762 -0.04072 0.00796 0.00295 0.00763 -0.00668 0.00670 -0.00143 -0.01010 -0.00258 -0.01370 0.08096 -0.06044 -0.00335 -0.05488 -0.00344 0.03115 0.00006 0.02029 0.00130 -0.01389 -0.00029 0.00231 1 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 N 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 28 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 29 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 30 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 31 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 32 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 1 -1.2287 -8.9540 -0.6268 9.0596 -215.7490 -195.1666 -191.7105 -0.0863 21.2075 -3.0188 -14.8736 5.7088 9.1648 -0.0863 21.2075 -3.0188 -78.7760 -185.8272 -11.1373 2.5536 -188.1264 5.8987 7.0950 -15.8613 -28.2004 82.1958 -10914.3761 -10821.8557 -1960.3090 -693.4507 1203.5564 -200.1375 -147.3404 868.3573 -47.9135 -4344.9421 -2029.1747 -2200.6375 -22.6069 610.5418 -95.3860 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 420.2439999999997 AuxInfo=1/0/N:17,18,15,16,13,14,23,25,24,26,27,29,28,30,21,22,31,32,11,12,19,20,9,10,3,4,5,7,6,8,1,2/E:(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)/CRV:7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,21.3,22.3,25.1,26.1,27.1,28.1,29.1,30.1/rA:54OOO1O1O1O1O1O1NNCCCCCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s5s7;s6s8;s1;s2s11;s11;s12;s13;s14;s15;s16s17;s1s3;s2s4;s19;s20;s21;s22;s21;s22;s23;s24;s25;s26;s9s27s29;s10s28s30;s11;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s23;s24;s25;s26;s27;s28;s29;s30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.1143149 0.0959302 0.0586819 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= 330 333 333 333 334 MxSgAt= 54 MxSgA2= 54. 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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= 27966 NPrTT= 144654 LenC2= 21647 LenP2D= 64512. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 364 RedAO= T EigKep= 5.88D-04 NBF= 364 NBsUse= 364 1.00D-06 EigRej= -1.00D+00 NBFU= 364 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= 334 334 335 335 335 MxSgAt= 54 MxSgA2= 54. 1 Closed 1 0 1 -1559.90234990230 -1560.11599024804 -0.213640345746 -1560.27452187641 -0.158531628367 -1554.52175848610 5.752763390311 -1560.23192643436 -5.710167948258 -1560.54742875244 -0.315502318079 -1560.64823122945 -0.100802477014 -1560.70613248128 -0.057901251825 -1560.70995800675 -0.003825525470 -1560.71853604729 -0.008578040541 -1560.71890231149 -0.000366264204 -1560.71891460049 -0.000012288996 -1560.71872930284 0.000185297644 -1560.71873736511 -0.000008062263 -1560.71872417243 0.000013192672 -1560.71874146552 -0.000017293087 -1560.71874352911 -0.000002063589 -1560.71874363955 -0.000000110441 -1560.71874364155 -0.000000001997 -1560.71874364175 -0.000000000197 -1560.71874364180 -0.000000000053 -1560.71874364178 0.000000000020 -1560.71874364 22 1.555574667926e+03 -1.008588017370e+04 3.750095491713e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 420514 IEndB= 420514 NGot= 402653184 MDV= 402382171 LenX= 402382171 LenY= 402249234 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. -4.83390360e-01 -3.52277855e+00 -2.46607369e-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 8 8 8 8 8 8 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 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 -0.006278550 -0.005658926 0.014659445 0.004233143 -0.002861376 -0.014478860 0.032632962 0.013965001 -0.060082569 -0.030803934 0.008769748 0.063305321 -0.047652718 0.063550264 -0.055054089 0.059533723 0.038918313 0.065499796 0.006331499 -0.000634393 0.096509129 -0.004084566 0.020017626 -0.094575915 0.034396175 -0.052360575 -0.034654363 -0.046188414 -0.049120556 0.024368125 -0.001919134 -0.006388246 -0.001628489 0.005196284 -0.002946626 -0.004937842 -0.001296196 -0.005459790 -0.014417897 0.008117282 -0.005792613 -0.001895306 -0.010889921 0.001159026 0.004754730 0.006658281 -0.010374193 -0.007127855 -0.008100277 -0.003622884 0.009819653 -0.000478691 -0.009458637 0.008496894 -0.028925550 0.000866039 0.044850294 0.029693654 0.002655348 -0.045693119 0.004856722 -0.005617973 -0.010432075 -0.006198580 -0.006288403 0.009279698 0.001096958 0.002852631 -0.008103118 -0.000613316 0.001316357 0.008503235 0.003649335 -0.008642752 0.010530371 -0.005322155 -0.005302902 -0.012018612 -0.008411447 0.011049599 -0.005676227 0.010522599 0.007521329 0.007577524 -0.000168218 0.001881025 0.013493775 0.000895448 0.004468703 -0.012870609 0.003383615 -0.005087844 -0.003854164 -0.004487505 -0.004856746 0.002844736 -0.000589960 -0.002350127 0.006393947 0.001962341 -0.000255333 -0.008060774 -0.004607644 0.005610963 0.000380421 0.004588506 0.001667711 0.000538066 -0.004045189 0.001349538 -0.000045683 -0.002090153 0.001802556 0.000895875 0.001638948 -0.000915817 0.000191128 -0.000715752 -0.001499910 -0.000648187 0.000460105 0.002294815 -0.000877490 0.003752767 -0.002315925 0.005249402 0.001068204 -0.000359739 -0.001471339 0.000235094 0.000776627 -0.000035034 -0.000443254 0.000059993 0.000603425 -0.001335478 0.000561886 -0.000733564 0.000628506 -0.000450003 -0.000427081 -0.000722648 -0.000374465 0.000364020 -0.002391102 0.003401793 -0.002319189 0.003167713 0.002190166 0.002986026 0.000454890 -0.000929056 0.002255303 -0.000579775 -0.000331335 -0.002408876 -0.000594894 0.001121039 -0.002417556 0.000780270 0.000429052 0.002595545 0.096509129 0.020369966 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1560.76734090707 -1560.76748048668 -0.000139579603 -1560.76748341094 -0.000002924265 -1560.76749396792 -0.000010556977 -1560.76747795891 0.000016009004 -1560.76749042952 -0.000012470610 -1560.76748918215 0.000001247379 -1560.76750752913 -0.000018346986 -1560.76750794258 -0.000000413447 -1560.76750794180 0.000000000775 -1560.76750794447 -0.000000002666 -1560.76750794464 -0.000000000167 -1560.76750794461 0.000000000023 -1560.76750794 13 1.553596714915e+03 -9.916825590927e+03 3.666948270339e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 420514 IEndB= 420514 NGot= 402653184 MDV= 402382171 LenX= 402382171 LenY= 402249234 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 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V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.828394 -18.827741 -18.812602 -18.812509 -18.810329 -18.810317 -18.783547 -18.782578 -14.222922 -14.220661 -10.055546 -10.053406 -9.993932 -9.991166 -9.986330 -9.985412 -9.964708 -9.961690 -9.953854 -9.953590 -9.951445 -9.950854 -9.950433 -9.950221 -9.947697 -9.946471 -9.922393 -9.920760 -9.914071 -9.912048 -9.908856 -9.907680 -1.122010 -1.119680 -1.034328 -1.025615 -0.966957 -0.964575 -0.957480 -0.949979 -0.834961 -0.831929 -0.780752 -0.763828 -0.759175 -0.727992 -0.725567 -0.722598 -0.719373 -0.680025 -0.674333 -0.644742 -0.640118 -0.596369 -0.592154 -0.587856 -0.577862 -0.556076 -0.552986 -0.540620 -0.535241 -0.518367 -0.510387 -0.504206 -0.492736 -0.486114 -0.480552 -0.478264 -0.466281 -0.463820 -0.451595 -0.440903 -0.437983 -0.434666 -0.434232 -0.429993 -0.427103 -0.419996 -0.419422 -0.417848 -0.415222 -0.412681 -0.409082 -0.399874 -0.395054 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0.316512 0.319109 0.327954 0.330777 0.332711 0.336372 0.337452 0.341997 0.350956 0.356917 0.357793 0.360986 0.363376 0.367898 0.369388 0.382085 0.382925 0.389723 0.393049 0.394012 0.397133 0.401486 0.407740 0.409714 0.410898 0.417248 0.421815 0.426339 0.441529 0.448649 0.453010 0.459835 0.465111 0.471240 0.472768 0.475123 0.484768 0.491744 0.494564 0.503450 0.510358 0.519458 0.522645 0.530446 0.533401 0.540774 0.541334 0.549496 0.553339 0.562667 0.568619 0.585072 0.588410 0.590737 0.598590 0.605518 0.628059 0.631869 0.639494 0.652150 0.654836 0.662000 0.666777 0.670008 0.674603 0.679189 0.691615 0.709584 0.719207 0.722262 0.728874 0.739119 0.744965 0.760869 0.788722 0.793908 0.816735 0.820256 0.829320 0.843185 0.853008 0.864846 0.872071 0.880481 0.882784 0.884976 0.894479 0.908012 0.917712 0.924274 0.930276 0.939530 0.941158 0.955748 0.961555 0.977659 0.989896 0.996579 1.007976 1.016741 1.027522 1.034740 1.045404 1.054870 1.068537 1.072160 1.088550 1.090929 1.098184 1.110029 1.127882 1.135929 1.160989 1.173757 1.188379 1.196379 1.198473 1.225237 1.233368 1.258440 1.273452 1.285188 1.292787 1.336004 1.339978 1.362729 1.373858 1.376685 1.391322 1.445695 1.454879 1.473301 1.497607 1.534068 1.536235 1.684759 1.717962 1.731625 1.735089 1.788875 1.809155 22.227713 22.251597 22.451046 22.455906 22.456544 22.510424 22.533931 22.536629 22.541938 22.548334 22.553779 22.608042 22.623622 22.626751 22.634194 22.648875 22.666663 22.680374 22.686342 22.693883 22.737400 22.743617 31.329388 31.331963 41.436754 41.438823 41.512411 41.516831 41.541784 41.544119 41.550246 41.558515 29.115194 29.115002 29.116661 29.116839 29.116103 29.117418 29.116727 29.116919 22.046792 22.046799 15.956232 15.955933 15.954777 15.954765 15.958244 15.958023 15.953402 15.953405 15.953942 15.954152 15.954116 15.953989 15.954205 15.954025 15.954194 15.953889 15.956677 15.956895 15.958241 15.958373 15.958739 15.958415 2.499995 2.499752 2.435905 2.512703 2.820243 2.820385 2.755916 2.836340 1.578926 1.579457 1.547778 1.805034 1.725253 1.513840 1.489230 1.630610 1.640367 1.873786 1.859336 1.647302 1.627943 1.572485 1.574695 1.856548 1.991657 1.480494 1.646179 1.390118 1.376292 1.596270 1.798845 1.547224 2.186926 1.947500 1.709081 1.709470 1.949954 1.936568 1.590455 1.680042 1.849521 1.797901 1.528193 1.392735 1.539294 1.656195 1.516079 1.401964 1.212353 1.459763 1.580267 1.159841 1.251756 1.401011 1.623374 1.368882 1.559449 1.224141 1.324262 1.420796 1.411565 1.380683 1.445587 1.542420 1.885498 1.509296 1.512987 1.372789 1.557790 1.428763 2.084947 2.192381 2.321005 1.495702 1.702759 1.509945 1.562437 2.386853 1.493908 2.383167 2.437932 2.448486 2.586597 2.587090 2.358784 2.364567 2.178715 2.189764 1.424977 1.424812 2.078349 2.088747 2.296332 2.341315 2.531951 2.541738 1.129923 1.675588 1.850681 1.763244 1.436458 1.522857 1.710229 1.463556 1.254256 1.493524 1.493257 1.307679 1.363984 1.362874 1.493245 1.761052 2.003016 1.447139 1.541687 1.630677 1.628424 1.890051 1.770019 1.761747 1.646261 1.630528 1.660724 1.775507 1.539719 1.798107 1.528862 1.606813 1.847447 1.886122 1.780778 2.000342 2.184732 1.412544 2.103558 1.489921 1.414736 1.500827 1.827389 1.839501 1.672333 1.488762 1.466804 1.630196 1.401577 1.366327 1.631215 1.619501 1.567785 1.516455 1.758521 1.566724 1.568256 1.517976 1.447307 1.427792 1.770996 1.347961 1.737595 1.900732 1.858423 1.675338 1.949623 2.030204 1.757478 2.090560 1.636050 1.631852 1.762985 1.899101 1.786109 2.162849 1.729129 1.887859 1.845728 2.046813 2.169186 2.190303 1.999099 2.211560 2.102739 1.968442 1.984255 2.287883 2.113962 1.875172 2.105186 2.148827 1.984737 1.865267 2.275133 2.114790 2.092647 1.917424 2.171476 2.199391 2.312330 2.279518 2.341463 2.168301 2.127577 2.091213 2.295900 2.487530 2.403293 2.026439 2.241969 2.262586 2.107693 2.021647 3.245635 2.231541 3.038655 2.613766 2.500090 2.149953 2.109262 2.164373 2.176954 2.258236 2.638196 2.548571 2.532013 2.335418 2.436317 2.420323 2.224412 2.213700 2.351621 2.272713 2.301115 2.442822 2.336855 2.495534 2.396482 2.259546 2.313196 2.618654 2.699954 2.729693 2.683997 2.783556 2.705233 2.784548 2.720383 2.806554 2.742120 2.832870 2.829569 2.878701 2.909212 2.904653 2.907783 2.969887 3.005679 2.935099 3.040062 2.983775 2.946252 3.039614 2.859083 2.987652 2.952864 3.057060 2.884692 2.854380 2.926159 2.624608 2.854656 2.700814 2.925440 2.769264 2.675479 2.671848 2.646125 2.726054 3.000181 2.792135 2.957895 3.021646 2.865651 3.027099 2.925182 3.057446 3.205864 3.683250 3.541393 3.133657 3.056351 3.037955 3.009331 3.052691 4.803794 4.778190 5.079519 5.106143 5.360528 5.353985 5.429699 5.339134 57.410553 57.409107 57.410345 57.422210 57.410485 57.413528 57.407428 57.408445 57.412264 57.403494 57.403270 57.393285 57.391871 57.392196 57.390267 57.388148 57.374430 57.383567 57.396519 57.396985 57.382680 57.382893 80.066846 80.066823 105.851728 105.851762 105.847653 105.846286 105.838698 105.838733 105.839142 105.837874 1.553596714915D+03 PT42145.200S 2018-03-12T22:31:53.000+01:00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 350 351 352 353 354 355 356 357 358 359 360 361 362 363 364 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|28 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|29 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|30 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|31 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|32 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 1.13234 0.85929 0.94324 0.91469 1.21248 1.00230 1.22877 0.42331 0.16093 0.39864 1.13235 0.85927 0.94306 0.92416 1.17343 1.05523 1.21159 0.38778 0.22901 0.36684 1.13243 0.85922 0.96924 0.85119 1.05211 1.30040 1.06380 0.31767 0.42934 0.24107 1.13243 0.85922 0.96904 0.85096 1.08830 1.24884 1.07985 0.32503 0.41697 0.24617 1.13260 0.85893 0.98269 0.90701 1.04130 1.07081 1.23715 0.31216 0.28786 0.34918 1.13260 0.85893 0.98267 0.90699 1.05356 1.13026 1.16548 0.29282 0.34577 0.31075 1.13260 0.85893 0.98289 0.90654 1.15247 1.27047 0.92619 0.37716 0.40583 0.16488 1.13260 0.85892 0.98289 0.90654 1.22893 1.18422 0.93599 0.39571 0.37755 0.17453 1.15950 0.83052 0.90144 0.55934 0.99272 1.00778 0.98251 0.24495 0.20365 0.07729 1.15950 0.83052 0.90144 0.55933 1.00163 1.00626 0.97509 0.21678 0.24187 0.06727 1.17446 0.81388 0.74780 0.58985 0.86735 0.74734 0.93058 0.07598 0.01845 0.13393 1.17445 0.81386 0.74674 0.57686 0.81152 0.78264 0.95388 0.04262 -0.00974 0.11083 1.17425 0.81413 0.72338 0.64656 0.88141 0.89924 0.89627 0.15178 0.12278 0.13000 1.17426 0.81417 0.72371 0.64083 0.88710 0.85480 0.93260 0.16330 0.07044 0.22726 1.17426 0.81425 0.72359 0.62177 0.91028 0.88831 0.87096 0.18285 0.09467 0.11018 1.17426 0.81421 0.72285 0.62218 0.89907 0.87729 0.89132 0.12161 0.15390 0.13479 1.17430 0.81424 0.72498 0.61068 0.87257 0.87617 0.91000 0.10872 0.13736 0.20385 1.17427 0.81424 0.72426 0.62368 0.86214 0.92596 0.87929 0.05787 0.16410 0.14718 1.17450 0.81375 0.80540 0.22316 0.80556 0.85493 0.83912 0.12951 0.05688 0.12513 1.17450 0.81375 0.80524 0.22602 0.83470 0.83713 0.82754 0.12542 0.08664 0.12475 1.17432 0.81384 0.75893 0.44392 0.82102 0.87053 0.93133 0.11834 0.00830 -0.25677 1.17432 0.81384 0.75893 0.44228 0.84733 0.84212 0.93327 0.05006 0.07867 -0.25892 1.17436 0.81398 0.75289 0.56377 0.80652 0.85794 0.96045 0.16005 0.09140 0.18480 1.17436 0.81398 0.75288 0.56334 0.84404 0.82944 0.95133 0.11558 0.14453 0.17525 1.17437 0.81391 0.75506 0.58204 0.81096 0.89037 0.92032 0.18639 0.14571 0.02477 1.17437 0.81390 0.75513 0.58230 0.86036 0.83918 0.92196 0.16484 0.13364 0.05679 1.17436 0.81402 0.75369 0.56457 0.81759 0.89243 0.91645 0.19610 0.17188 0.06353 1.17436 0.81402 0.75372 0.56426 0.86636 0.84149 0.91865 0.18160 0.16688 0.08318 1.17436 0.81400 0.75395 0.56295 0.79559 0.86039 0.97016 0.15642 0.11464 0.18123 1.17436 0.81400 0.75393 0.56310 0.83437 0.83400 0.95774 0.12068 0.16069 0.17064 1.17439 0.81394 0.77101 0.35587 0.83474 0.82463 0.92055 0.12181 0.02198 -0.19621 1.17439 0.81394 0.77102 0.35601 0.82985 0.81128 0.93871 0.05714 0.09576 -0.20490 0.50445 0.21261 0.50597 0.21849 0.51226 0.28206 0.51145 0.25225 0.51025 0.26358 0.51062 0.26238 0.51468 0.27287 0.51321 0.26691 0.51511 0.25777 0.51674 0.28356 0.51494 0.27632 0.51451 0.27292 0.51647 0.28555 0.51514 0.27653 0.51186 0.21827 0.51194 0.21841 0.50441 0.19594 0.50430 0.19542 0.50555 0.20588 0.50556 0.20605 0.50515 0.20558 0.50512 0.20552 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 O O O O O O O O N N C C C C C C C C C C C C C C C C C C 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 -0.275988 -0.282716 -0.216466 -0.216810 -0.179682 -0.179816 -0.177958 -0.177884 0.040309 0.040304 -0.099610 -0.003667 -0.439789 -0.488469 -0.391110 -0.411495 -0.432858 -0.372997 0.172051 0.144320 0.316227 0.318107 -0.366158 -0.364724 -0.303888 -0.302468 -0.364613 -0.364513 -0.383696 -0.383507 0.357296 0.356804 0.282943 0.275545 0.205686 0.236304 0.226165 0.227000 0.212443 0.219886 0.227122 0.199699 0.208749 0.212565 0.197978 0.208329 0.269872 0.269650 0.299646 0.300288 0.288570 0.288386 0.289272 0.289365 0.00000 -18.81032 -18.78355 -18.78258 -14.22292 -14.22066 -10.05555 -10.05341 -9.99393 -9.99117 -9.98633 -9.98541 -9.96471 -9.96169 -9.95385 -9.95359 -9.95144 -9.95085 -9.95043 -9.95022 -9.94770 -9.94647 -9.92239 -9.92076 -9.91407 -9.91205 -9.90886 -9.90768 -1.12201 -1.11968 -1.03433 -1.02561 -0.96696 -0.96458 -0.95748 -0.94998 -0.83496 -0.83193 -0.78075 -0.76383 -0.75918 -0.72799 -0.72557 -0.72260 -0.71937 -0.68002 -0.67433 -0.64474 -0.64012 -0.59637 -0.59215 -0.58786 -0.57786 -0.55608 -0.55299 -0.54062 -0.53524 -0.51837 -0.51039 -0.50421 -0.49274 -0.48611 -0.48055 -0.47826 -0.46628 -0.46382 -0.45160 -0.44090 -0.43798 -0.43467 -0.43423 -0.42999 -0.42710 -0.42000 -0.41942 -0.41785 -0.41522 -0.41268 -0.40908 -0.39987 -0.39505 -0.38826 -0.38328 -0.37363 -0.37219 -0.36252 -0.35763 -0.34617 -0.34378 -0.33940 -0.33693 -0.33274 -0.32249 -0.31821 -0.31417 -0.29847 -0.28920 -0.28432 -0.28229 -0.28018 -0.27906 -0.27492 -0.27295 -0.27141 -0.26928 -0.26802 -0.26645 -0.26583 -0.25486 -0.25259 -0.24977 -0.24757 -0.15516 -0.15285 -0.10011 -0.09773 -0.07980 -0.07648 -0.01952 -0.01714 0.00700 0.03881 0.04472 0.05061 0.05446 0.06613 0.07502 0.07755 0.08018 0.08485 0.09077 0.09303 0.09668 0.09975 0.11134 0.11332 0.11717 0.12506 0.12688 0.12832 0.13076 0.13186 0.13368 0.13873 0.14208 0.14387 0.14654 0.15012 0.15628 0.16090 0.16245 0.16500 0.16673 0.16991 0.17537 0.18273 0.18478 0.18780 0.19308 0.20133 0.20419 0.20573 0.20990 0.22599 0.22798 0.23339 0.24008 0.24147 0.24541 0.24724 0.25107 0.25516 0.26234 0.26724 0.27457 0.27931 0.28384 0.28655 0.29001 0.29787 0.29966 0.30209 0.30321 0.30724 0.30949 0.31047 0.31631 0.31651 0.31911 0.32795 0.33078 0.33271 0.33637 0.33745 0.34200 0.35096 0.35692 0.35779 0.36099 0.36338 0.36790 0.36939 0.38209 0.38293 0.38972 0.39305 0.39401 0.39713 0.40149 0.40774 0.40971 0.41090 0.41725 0.42182 0.42634 0.44153 0.44865 0.45301 0.45983 0.46511 0.47124 0.47277 0.47512 0.48477 0.49174 0.49456 0.50345 0.51036 0.51946 0.52265 0.53045 0.53340 0.54077 0.54133 0.54950 0.55334 0.56267 0.56862 0.58507 0.58841 0.59074 0.59859 0.60552 0.62806 0.63187 0.63949 0.65215 0.65484 0.66200 0.66678 0.67001 0.67460 0.67919 0.69161 0.70958 0.71921 0.72226 0.72887 0.73912 0.74496 0.76087 0.78872 0.79391 0.81674 0.82026 0.82932 0.84318 0.85301 0.86485 0.87207 0.88048 0.88278 0.88498 0.89448 0.90801 0.91771 0.92427 0.93028 0.93953 0.94116 0.95575 0.96156 0.97766 0.98990 0.99658 1.00798 1.01674 1.02752 1.03474 1.04540 1.05487 1.06854 1.07216 1.08855 1.09093 1.09818 1.11003 1.12788 1.13593 1.16099 1.17376 1.18838 1.19638 1.19847 1.22524 1.23337 1.25844 1.27345 1.28519 1.29279 1.33600 1.33998 1.36273 1.37386 1.37668 1.39132 1.44569 1.45488 1.47330 1.49761 1.53407 1.53624 1.68476 1.71796 1.73163 1.73509 1.78887 1.80916 22.22771 22.25160 22.45105 22.45591 22.45654 22.51042 22.53393 22.53663 22.54194 22.54833 22.55378 22.60804 22.62362 22.62675 22.63419 22.64887 22.66666 22.68037 22.68634 22.69388 22.73740 22.74362 31.32939 31.33196 41.43675 41.43882 41.51241 41.51683 41.54178 41.54412 41.55025 41.55851 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 350 351 352 353 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3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 32 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 350 351 352 353 354 355 356 357 358 359 360 361 362 363 364 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|28 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|29 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|30 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|31 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|32 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 1.13238 0.85927 0.94448 0.92500 1.22561 0.99215 1.19955 0.44346 0.19314 0.38959 1.13238 0.85926 0.94425 0.93044 1.12658 1.11356 1.17855 0.33492 0.33609 0.35236 1.13252 0.85914 0.97390 0.86479 1.04074 1.29215 1.04336 0.35159 0.44961 0.24506 1.13253 0.85914 0.97534 0.86011 1.13852 1.17411 1.06213 0.41087 0.37562 0.25404 1.13277 0.85881 0.99256 0.93121 1.11071 1.00291 1.16983 0.38585 0.25595 0.35717 1.13277 0.85881 0.99232 0.93110 0.98368 1.20608 1.09408 0.29232 0.39140 0.31721 1.13277 0.85881 0.99240 0.93071 1.03381 1.35072 0.89938 0.34489 0.44452 0.21175 1.13277 0.85881 0.99237 0.93054 1.17997 1.18829 0.91574 0.39825 0.38194 0.22117 1.15967 0.83046 0.89546 0.64572 0.96686 0.98528 0.95508 0.27523 0.14903 0.10895 1.15967 0.83046 0.89543 0.64623 0.96722 0.99123 0.94850 0.21690 0.22045 0.09621 1.17448 0.81388 0.74512 0.61259 0.86622 0.72472 0.94416 0.07224 0.01669 0.14076 1.17447 0.81389 0.74660 0.57783 0.81973 0.75252 0.96555 0.02583 -0.01319 0.11020 1.17427 0.81416 0.72370 0.65084 0.88425 0.89779 0.88761 0.15907 0.11316 0.11306 1.17428 0.81417 0.72429 0.63894 0.89168 0.84675 0.92903 0.18319 0.06739 0.19285 1.17429 0.81425 0.72322 0.63195 0.91369 0.88331 0.85846 0.16923 0.10942 0.11017 1.17430 0.81422 0.72280 0.63470 0.91116 0.86206 0.87980 0.14436 0.14554 0.11753 1.17433 0.81425 0.72501 0.61912 0.86023 0.86932 0.91554 0.09548 0.14825 0.19934 1.17430 0.81426 0.72296 0.63707 0.85710 0.92582 0.87040 0.07617 0.15850 0.13773 1.17460 0.81385 0.80530 0.22943 0.77323 0.84783 0.83101 0.13186 0.05114 0.10077 1.17459 0.81384 0.80444 0.22644 0.78161 0.85781 0.81603 0.13630 0.08864 0.10472 1.17437 0.81384 0.75678 0.49263 0.80320 0.89635 0.90030 0.15162 -0.07456 -0.14973 1.17437 0.81384 0.75631 0.49337 0.84042 0.85383 0.90634 0.06745 0.02887 -0.16270 1.17440 0.81399 0.75473 0.57427 0.78103 0.89704 0.92875 0.19777 0.02137 0.17720 1.17439 0.81400 0.75456 0.57332 0.81666 0.86651 0.92416 0.12029 0.10984 0.16680 1.17439 0.81397 0.75412 0.58160 0.77162 0.94464 0.89097 0.16786 0.13694 0.07620 1.17440 0.81393 0.75455 0.59499 0.84469 0.86276 0.89887 0.18228 0.07800 0.10429 1.17438 0.81403 0.75509 0.56946 0.77633 0.95557 0.88389 0.17573 0.15859 0.08903 1.17438 0.81403 0.75464 0.57171 0.85165 0.87180 0.89288 0.19142 0.12605 0.10718 1.17438 0.81403 0.75511 0.56160 0.79022 0.89405 0.93139 0.20165 0.04951 0.17365 1.17438 0.81402 0.75490 0.56396 0.81683 0.87517 0.92355 0.13199 0.14005 0.16253 1.17443 0.81398 0.77254 0.36146 0.82560 0.82655 0.90918 0.14889 -0.09124 -0.13017 1.17443 0.81397 0.77240 0.36139 0.84385 0.78856 0.92888 0.05113 0.02349 -0.14671 0.50837 0.21543 0.51231 0.22317 0.51304 0.27820 0.51195 0.25655 0.51190 0.25249 0.51164 0.26633 0.51501 0.27971 0.51367 0.27827 0.51521 0.26614 0.51699 0.28243 0.51384 0.28670 0.51432 0.27644 0.51374 0.27860 0.51514 0.28275 0.50822 0.21122 0.50836 0.21047 0.51006 0.21071 0.50705 0.19081 0.50553 0.20161 0.50577 0.20235 0.50577 0.20365 0.50581 0.20250 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 O O O O O O O O N N C C C C C C C C C C C C C C C C C C 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 -0.304638 -0.308397 -0.252870 -0.242407 -0.197766 -0.199777 -0.199757 -0.199842 0.028255 0.027690 -0.110854 0.026556 -0.417908 -0.462563 -0.387995 -0.406466 -0.420861 -0.374300 0.240978 0.195585 0.235196 0.227900 -0.320547 -0.320536 -0.312319 -0.308766 -0.352078 -0.355727 -0.345585 -0.357389 0.388790 0.388604 0.276197 0.264526 0.208758 0.231509 0.235612 0.222036 0.205278 0.208065 0.218657 0.200583 0.199457 0.209245 0.207664 0.202107 0.280556 0.281174 0.279224 0.302144 0.292854 0.291884 0.290577 0.291687 0.00000 -7.39238910e-01 -3.74076341e+00 -2.29467467e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.8790 -9.5081 -0.5832 9.7095 -211.2378 -204.7787 -192.2738 3.3463 10.3233 -1.7602 -8.4744 -2.0152 10.4896 3.3463 10.3233 -1.7602 -46.4366 -309.2037 6.4078 -9.8091 -202.9380 3.4901 7.6696 -2.7418 -35.5976 80.1854 -10532.5743 -12748.6346 -1676.7685 -485.9033 785.2285 -36.5984 13.9123 505.0041 111.4052 -4717.6436 -1950.8984 -2373.2344 -3.9711 490.7129 -15.0948 0 -1560.7675079 7.97E-9 2.165E-5 -6.3005066,-1.4982682,7.7987747,2.4878659,7.6751241,-1.3086553 C01 [X(C22H22N2O8)] -0.7392389 -3.7407634 -0.2294675 @ -0.000020023 -0.000052988 0.000062370 -0.000014514 -0.000011147 0.000024351 -0.000020509 0.000053031 0.000035500 0.000039201 -0.000025258 0.000013020 0.000024530 -0.000004527 0.000013106 -0.000010711 0.000012258 -0.000000660 0.000025092 0.000001711 0.000005584 0.000002922 0.000003081 0.000032021 -0.000055815 0.000025400 0.000006537 0.000039083 -0.000005315 -0.000051693 0.000015010 0.000063328 -0.000009075 -0.000010452 0.000044546 -0.000013068 -0.000014140 -0.000037521 -0.000012185 -0.000067434 -0.000031133 -0.000017484 -0.000021361 0.000008625 0.000008874 0.000008736 -0.000007116 -0.000001417 -0.000007359 -0.000005711 0.000003310 0.000010920 0.000014060 -0.000005013 0.000048465 0.000068133 -0.000095809 -0.000033167 0.000031394 -0.000004337 -0.000021617 -0.000045422 -0.000004432 0.000004973 0.000000226 -0.000020048 -0.000004046 -0.000004348 -0.000013517 -0.000007648 0.000002637 0.000016365 0.000034828 0.000023465 0.000010177 0.000000535 -0.000035370 -0.000010973 -0.000006419 0.000007034 0.000021121 0.000005638 -0.000007225 0.000000176 0.000000069 -0.000026584 0.000010941 0.000012256 0.000005514 0.000012877 0.000030033 -0.000000609 -0.000017491 -0.000021723 -0.000001076 0.000001013 0.000019239 -0.000005371 0.000023251 0.000019793 0.000003619 -0.000024156 -0.000019697 -0.000009634 0.000016193 -0.000002690 -0.000020103 0.000008765 0.000001639 -0.000005096 -0.000003160 0.000017499 -0.000003095 -0.000010892 -0.000006964 0.000020106 0.000002605 -0.000011057 -0.000012969 0.000000293 0.000004506 0.000004322 -0.000009256 0.000014492 0.000002855 -0.000000321 -0.000005930 -0.000005307 0.000001817 0.000005657 -0.000004263 -0.000004203 -0.000007042 0.000003547 0.000001176 0.000001452 -0.000006737 -0.000008013 0.000005093 0.000008367 0.000007233 0.000002273 -0.000013993 -0.000009573 -0.000001044 -0.000020689 0.000008184 -0.000013705 0.000002514 -0.000000402 0.000001401 0.000002328 0.000001958 0.000004812 0.000001580 -0.000006817 0.000009226 -0.000000346 0.000005754 -0.000004305 -0.000004724 -0.000000577 420.2439999999997 AuxInfo=1/0/N:17,18,15,16,13,14,23,25,24,26,27,29,28,30,21,22,31,32,11,12,19,20,9,10,3,4,5,7,6,8,1,2/E:(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)/CRV:7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,21.3,22.3,25.1,26.1,27.1,28.1,29.1,30.1/rA:54OOO1O1O1O1O1O1NNCCCCCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s5s7;s6s8;s1;s2s11;s11;s12;s13;s14;s15;s16s17;s1s3;s2s4;s19;s20;s21;s22;s21;s22;s23;s24;s25;s26;s9s27s29;s10s28s30;s11;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s23;s24;s25;s26;s27;s28;s29;s30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2025 CBGUSER 000273929 EM64L-G09RevD.01 12-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 156 C1[X(C22H22N2O8)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 420.2439999999997 0 1 AuxInfo=1/0/N:17,18,15,16,13,14,23,25,24,26,27,29,28,30,21,22,31,32,11,12,19,20,9,10,3,4,5,7,6,8,1,2/E:(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)/CRV:7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,21.3,22.3,25.1,26.1,27.1,28.1,29.1,30.1/rA:54OOO1O1O1O1O1O1NNCCCCCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s5s7;s6s8;s1;s2s11;s11;s12;s13;s14;s15;s16s17;s1s3;s2s4;s19;s20;s21;s22;s21;s22;s23;s24;s25;s26;s9s27s29;s10s28s30;s11;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s23;s24;s25;s26;s27;s28;s29;s30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-17244.inp" -scrdir="/scratch/" chk=000273929-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000273929 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 16 16 16 16 16 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 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 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 0 0 0 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000309 0.000074 0.064563 0.023426 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.222663e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 3135.5130511738 364 856 364 116 116 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 54 54 54 1.00e+00 60 F C22H22N2O8 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 0 420.2439999999997 AuxInfo=1/0/N:17,18,15,16,13,14,23,25,24,26,27,29,28,30,21,22,31,32,11,12,19,20,9,10,3,4,5,7,6,8,1,2/E:(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)/CRV:7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,21.3,22.3,25.1,26.1,27.1,28.1,29.1,30.1/rA:54OOO1O1O1O1O1O1NNCCCCCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s5s7;s6s8;s1;s2s11;s11;s12;s13;s14;s15;s16s17;s1s3;s2s4;s19;s20;s21;s22;s21;s22;s23;s24;s25;s26;s9s27s29;s10s28s30;s11;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s23;s24;s25;s26;s27;s28;s29;s30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.1143149 0.0959302 0.0586819 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= 27966 NPrTT= 144654 LenC2= 21647 LenP2D= 64512. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 364 RedAO= T EigKep= 5.88D-04 NBF= 364 NBsUse= 364 1.00D-06 EigRej= -1.00D+00 NBFU= 364 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= 335 335 335 336 336 MxSgAt= 54 MxSgA2= 54. 1 Closed 1 0 1 -1559.91340701638 -1559.91685304859 -0.003446032209 -1554.91316723448 5.003685814106 -1560.19649350284 -5.283326268355 -1560.56480188753 -0.368308384693 -1559.99719805683 0.567603830697 -1560.61258130097 -0.615383244135 -1560.51860118431 0.093980116661 -1560.74625197362 -0.227650789308 -1560.76598115933 -0.019729185713 -1560.76678926811 -0.000808108785 -1560.76741102526 -0.000621757148 -1560.76751371660 -0.000102691337 -1560.76745570078 0.000058015818 -1560.76746522608 -0.000009525298 -1560.76742802879 0.000037197285 -1560.76746892720 -0.000040898409 -1560.76747176772 -0.000002840519 -1560.76747188552 -0.000000117796 -1560.76747188936 -0.000000003842 -1560.76747188925 0.000000000108 -1560.76747188957 -0.000000000314 -1560.76747188966 -0.000000000092 -1560.76747189 23 1.553596955277e+03 -9.916826390543e+03 3.666948912203e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 421114 IEndB= 421114 NGot= 939524096 MDV= 939252483 LenX= 939252483 LenY= 939119546 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 54. Will process 55 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=1111 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= 939523188 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 630000000 NMat= 165 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 165 NMatS0= 165 NMatT0= 0 NMatD0= 165 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 165 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 162 vectors produced by pass 0 Test12= 2.88D-14 1.00D-09 XBig12= 8.03D+02 1.39D+01. AX will form 162 AO Fock derivatives at one time. 162 vectors produced by pass 1 Test12= 2.88D-14 1.00D-09 XBig12= 7.29D+02 5.21D+00. 162 vectors produced by pass 2 Test12= 2.88D-14 1.00D-09 XBig12= 2.56D+00 1.10D-01. 162 vectors produced by pass 3 Test12= 2.88D-14 1.00D-09 XBig12= 2.38D-03 3.89D-03. 126 vectors produced by pass 4 Test12= 2.88D-14 1.00D-09 XBig12= 3.57D-07 4.26D-05. 24 vectors produced by pass 5 Test12= 2.88D-14 1.00D-09 XBig12= 3.34D-11 8.91D-07. 3 vectors produced by pass 6 Test12= 2.88D-14 1.00D-09 XBig12= 1.02D-14 1.63D-08. InvSVY: IOpt=1 It= 1 EMax= 3.55D-14 Solved reduced A of dimension 801 with 165 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 291.20 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 380.110 -2.195 249.178 -17.326 -13.601 244.305 665.349 7.599 404.202 -87.393 -32.368 650.907 (Enter /mnt/data/applications/G09/g09/l716.exe) PT12704.800S 2018-03-12T23:25:14.000+01:00 -18.82841 -18.82770 -18.81261 -18.81252 -18.81032 -18.81031 -18.78356 -18.78256 -14.22293 -14.22065 -10.05555 -10.05338 -9.99394 -9.99115 -9.98633 -9.98540 -9.96471 -9.96167 -9.95386 -9.95359 -9.95145 -9.95084 -9.95044 -9.95020 -9.94768 -9.94645 -9.92240 -9.92075 -9.91406 -9.91206 -9.90886 -9.90768 -1.12201 -1.11967 -1.03432 -1.02561 -0.96696 -0.96457 -0.95748 -0.94997 -0.83497 -0.83191 -0.78075 -0.76383 -0.75917 -0.72799 -0.72556 -0.72260 -0.71936 -0.68002 -0.67433 -0.64473 -0.64012 -0.59637 -0.59215 -0.58785 -0.57786 -0.55607 -0.55299 -0.54061 -0.53524 -0.51837 -0.51038 -0.50420 -0.49274 -0.48611 -0.48056 -0.47825 -0.46628 -0.46381 -0.45160 -0.44090 -0.43798 -0.43466 -0.43423 -0.42999 -0.42710 -0.42000 -0.41942 -0.41784 -0.41522 -0.41268 -0.40908 -0.39988 -0.39505 -0.38825 -0.38328 -0.37363 -0.37219 -0.36252 -0.35763 -0.34617 -0.34378 -0.33940 -0.33693 -0.33273 -0.32248 -0.31821 -0.31416 -0.29846 -0.28919 -0.28431 -0.28229 -0.28018 -0.27905 -0.27492 -0.27294 -0.27140 -0.26928 -0.26803 -0.26644 -0.26582 -0.25486 -0.25258 -0.24978 -0.24756 -0.15516 -0.15284 -0.10012 -0.09772 -0.07981 -0.07647 -0.01953 -0.01712 0.00700 0.03881 0.04473 0.05062 0.05446 0.06614 0.07501 0.07755 0.08019 0.08485 0.09081 0.09304 0.09669 0.09975 0.11136 0.11334 0.11718 0.12507 0.12688 0.12833 0.13078 0.13186 0.13370 0.13876 0.14211 0.14387 0.14655 0.15013 0.15630 0.16090 0.16247 0.16500 0.16673 0.16995 0.17539 0.18275 0.18479 0.18784 0.19307 0.20135 0.20422 0.20578 0.20991 0.22601 0.22800 0.23345 0.24009 0.24152 0.24542 0.24726 0.25110 0.25521 0.26233 0.26726 0.27459 0.27932 0.28384 0.28657 0.29004 0.29787 0.29964 0.30209 0.30321 0.30725 0.30950 0.31052 0.31632 0.31652 0.31910 0.32795 0.33078 0.33272 0.33641 0.33746 0.34201 0.35097 0.35692 0.35780 0.36099 0.36338 0.36791 0.36941 0.38210 0.38295 0.38973 0.39302 0.39397 0.39714 0.40150 0.40772 0.40974 0.41090 0.41724 0.42182 0.42634 0.44153 0.44865 0.45299 0.45983 0.46511 0.47123 0.47275 0.47515 0.48477 0.49175 0.49456 0.50348 0.51036 0.51946 0.52264 0.53044 0.53340 0.54077 0.54134 0.54949 0.55333 0.56268 0.56863 0.58507 0.58843 0.59073 0.59860 0.60552 0.62810 0.63191 0.63952 0.65215 0.65482 0.66199 0.66676 0.67000 0.67461 0.67919 0.69165 0.70959 0.71920 0.72225 0.72887 0.73911 0.74495 0.76091 0.78871 0.79390 0.81674 0.82026 0.82932 0.84319 0.85303 0.86486 0.87209 0.88048 0.88279 0.88498 0.89451 0.90802 0.91772 0.92430 0.93030 0.93953 0.94117 0.95576 0.96156 0.97768 0.98991 0.99658 1.00801 1.01684 1.02759 1.03475 1.04542 1.05490 1.06856 1.07216 1.08854 1.09094 1.09818 1.10999 1.12787 1.13591 1.16097 1.17375 1.18837 1.19641 1.19848 1.22531 1.23336 1.25848 1.27350 1.28521 1.29280 1.33598 1.33999 1.36274 1.37383 1.37668 1.39133 1.44570 1.45486 1.47327 1.49760 1.53407 1.53626 1.68477 1.71795 1.73162 1.73511 1.78889 1.80914 22.22772 22.25161 22.45105 22.45591 22.45656 22.51042 22.53393 22.53664 22.54194 22.54833 22.55379 22.60805 22.62362 22.62677 22.63419 22.64887 22.66666 22.68037 22.68634 22.69390 22.73740 22.74363 31.32938 31.33197 41.43674 41.43884 41.51242 41.51684 41.54177 41.54413 41.55027 41.55851 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 O O O O O O O O N N C C C C C C C C C C C C C C C C C C 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 -0.304682 -0.308482 -0.252898 -0.242438 -0.197744 -0.199816 -0.199731 -0.199879 0.028245 0.027671 -0.110681 0.026558 -0.417768 -0.462670 -0.388259 -0.406159 -0.420865 -0.374415 0.240908 0.195706 0.235398 0.228057 -0.320328 -0.320728 -0.312486 -0.308813 -0.352158 -0.355741 -0.345445 -0.357454 0.388684 0.388765 0.276066 0.264476 0.208697 0.231501 0.235595 0.222044 0.205335 0.208169 0.218624 0.200489 0.199475 0.209263 0.207675 0.202131 0.280441 0.281243 0.279263 0.302174 0.292856 0.291878 0.290552 0.291700 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 O O O O O O O O N N C C C C C C C C C C C C C C C C C C C C C C -0.304682 -0.308482 -0.252898 -0.242438 -0.197744 -0.199816 -0.199731 -0.199879 0.028245 0.027671 0.165386 0.291034 0.022430 -0.005031 0.025245 0.012955 -0.012127 0.035391 0.240908 0.195706 0.235398 0.228057 -0.039887 -0.039485 -0.033223 -0.006639 -0.059301 -0.063863 -0.054893 -0.065754 0.388684 0.388765 0.00000 3.80026717e+00 -7.26608296e-02 3.81595576e-01 3.80110421e+02 -2.19485002e+00 2.49178011e+02 -1.73264827e+01 -1.36014649e+01 2.44304821e+02 -4.5293 -2.4606 -0.0005 -0.0004 0.0002 5.4033 8.9645 18.6603 19.8648 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 8.8879 18.6229 19.7966 31.3617 34.0240 40.1488 51.8384 59.4596 67.6179 78.0489 82.0572 87.9558 93.5774 95.1819 141.6635 171.4488 178.0364 198.3501 215.6879 222.8017 239.6474 250.5958 272.0091 275.5290 281.0444 289.5988 320.7135 324.0385 351.3860 385.3261 410.0691 410.6445 419.8743 431.2820 457.6888 459.6547 477.7036 480.8003 488.5296 492.2946 511.0289 517.1983 555.2053 602.9969 623.5451 623.9146 650.6135 652.6289 672.8865 683.0912 684.4198 686.7392 716.0663 762.7182 765.1019 767.1241 771.2197 780.0304 789.9738 806.4366 824.2667 833.8978 858.6320 864.3232 867.5508 868.8426 888.8490 890.8480 908.0618 928.2373 953.9621 1002.9750 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