Gaussian 09 GINC-KIMIK2026 CBGUSER 000218614 EM64L-G09RevD.01 28-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA)GFInput nosymm 406.7091031999997 0 1 AuxInfo=1/0/N:30,29,15,28,16,24,21,22,25,26,13,10,11,8,9,12,17,19,27,14,23,18,20,1,2,7,6,3,5,4/E:(7,8)(9,10)(12,13)(14,15)/CRV:1.3,2.3,4.3,6.3,7.3,8.3,9.3,10.3,18.3,19.3,21.3,22.3,23.3,29.1/rA:58ClFOOO1NNCCCCCCCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s6;s6;s7s8;s7s9;s6;s7;s3s12;s13;s15;s4s14;s5s16;s18;s4;s19;s19;s1s20;s20;s21;s22;s2s25s26;s23;s24;s28s29;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s15;s15;s16;s16;s17;s17;s3;s21;s22;s24;s25;s26;s28;s29;s30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-25171.inp" -scrdir="/scratch/" chk=000218614.chk nprocshared=4 mem=7GB #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 000218614 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 35 19 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 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 18.9984033 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 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 1 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 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 R57 R58 R59 R60 1 2 3 3 4 4 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 11 11 12 12 12 13 13 13 14 14 15 15 15 16 16 16 17 17 18 19 19 20 20 21 21 22 22 23 24 24 25 25 26 26 28 28 29 29 30 23 27 14 50 17 20 18 8 9 12 10 11 13 10 31 32 11 33 34 35 36 37 38 14 39 40 15 41 42 17 43 16 44 45 18 46 47 48 49 19 21 22 23 24 25 51 26 52 28 29 53 27 54 27 55 30 56 30 57 58 1.7144 1.3327 1.4394 0.9845 1.4626 1.3702 1.2145 1.5011 1.5009 1.4956 1.5001 1.5012 1.5017 1.5409 1.1121 1.1112 1.5421 1.1108 1.1121 1.1126 1.1119 1.112 1.1108 1.5419 1.1126 1.1131 1.537 1.1127 1.1122 1.5365 1.1141 1.5318 1.1083 1.111 1.5092 1.1079 1.1159 1.1014 1.1051 1.4985 1.4026 1.4071 1.4144 1.3999 1.3966 1.0917 1.3952 1.0961 1.3912 1.3998 1.0854 1.3987 1.0889 1.3982 1.0893 1.4018 1.091 1.3966 1.0906 1.0878 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 A105 A106 A107 14 17 8 8 9 10 10 11 6 6 6 10 10 31 6 6 6 11 11 33 7 7 7 8 8 35 7 7 7 9 9 37 6 6 6 14 14 39 7 7 7 15 15 41 3 3 3 12 12 17 13 13 13 16 16 44 15 15 15 18 18 46 4 4 4 14 14 48 5 5 16 18 18 21 4 4 23 19 19 25 19 19 26 1 1 20 20 20 29 21 21 27 22 22 27 2 2 25 23 23 30 24 24 30 28 28 29 3 4 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 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 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 50 20 9 12 12 11 13 13 10 31 32 31 32 32 11 33 34 33 34 34 8 35 36 35 36 36 9 37 38 37 38 38 14 39 40 39 40 40 15 41 42 41 42 42 12 17 43 17 43 43 16 44 45 44 45 45 18 46 47 46 47 47 14 48 49 48 49 49 16 19 19 21 22 22 23 24 24 25 51 51 26 52 52 20 28 28 29 53 53 27 54 54 27 55 55 25 26 26 30 56 56 30 57 57 29 58 58 109.6103 118.1579 109.6 111.1422 110.6625 109.3349 111.3429 110.295 109.4295 112.7434 108.4055 109.6926 109.2047 107.2853 109.3161 108.412 112.7486 109.203 109.6107 107.4772 109.4916 108.2556 112.8386 109.2033 109.7375 107.2268 109.3573 112.8816 108.4089 109.6148 109.068 107.4258 109.0393 114.4101 110.2501 108.7207 108.7219 105.5304 110.9557 107.8996 112.8742 109.2174 109.2402 106.4965 103.0613 109.9164 108.2452 112.153 112.7647 110.3801 112.0647 109.3925 110.7083 109.9602 109.3518 105.1344 111.9853 110.3187 108.7391 110.4137 109.8653 105.2892 101.8596 109.0241 109.5119 112.6391 111.9847 111.3536 122.4334 120.3311 117.2324 122.6286 117.4755 119.8916 113.4792 126.1388 120.3813 120.5322 120.4999 118.9667 120.7429 118.9978 120.2587 119.3127 120.4657 120.2216 118.7427 121.2737 119.9833 117.9275 120.8343 121.2381 117.6898 120.8993 121.4103 118.339 118.4492 123.2118 119.457 120.0452 120.4977 120.9995 119.2038 119.7967 120.1977 119.6108 120.1915 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 D154 D155 D156 50 50 50 20 20 20 17 17 9 9 9 12 12 12 8 8 8 12 12 12 8 8 8 9 9 9 11 11 11 13 13 13 10 10 10 13 13 13 10 10 10 11 11 11 6 6 6 31 31 31 32 32 32 6 6 6 33 33 33 34 34 34 6 6 6 39 39 39 40 40 40 7 7 7 41 41 41 42 42 42 3 3 3 12 12 12 43 43 43 13 13 13 44 44 44 45 45 45 15 15 46 46 47 47 5 5 16 16 18 18 22 22 18 18 21 21 4 4 24 24 4 4 23 23 19 19 51 51 19 19 52 52 1 1 20 20 20 20 53 53 21 21 54 54 22 22 55 55 23 23 56 56 24 24 57 57 3 3 3 4 4 4 4 4 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 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 18 18 18 18 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 28 28 28 28 29 29 29 29 14 14 14 17 17 17 20 20 8 8 8 8 8 8 9 9 9 9 9 9 12 12 12 12 12 12 10 10 10 10 10 10 11 11 11 11 11 11 13 13 13 13 13 13 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 17 17 17 17 17 17 17 17 17 16 16 16 16 16 16 16 16 16 18 18 18 18 18 18 19 19 19 19 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 28 28 28 28 29 29 29 29 27 27 27 27 27 27 27 27 30 30 30 30 30 30 30 30 12 17 43 14 48 49 23 24 10 31 32 10 31 32 11 33 34 11 33 34 14 39 40 14 39 40 8 35 36 8 35 36 9 37 38 9 37 38 15 41 42 15 41 42 7 35 36 7 35 36 7 35 36 7 37 38 7 37 38 7 37 38 3 17 43 3 17 43 3 17 43 16 44 45 16 44 45 16 44 45 4 48 49 4 48 49 4 48 49 18 46 47 18 46 47 18 46 47 5 19 5 19 5 19 21 22 21 22 25 51 25 51 26 52 26 52 1 28 1 28 29 53 29 53 27 54 27 54 27 55 27 55 30 56 30 56 30 57 30 57 2 26 2 26 2 25 2 25 29 58 29 58 28 58 28 58 176.6604 56.9395 -63.6876 179.9181 60.6793 -61.3806 -177.0625 3.2161 -59.8412 62.5241 -178.853 177.5228 -60.112 58.511 60.0008 178.9492 -62.1816 -177.0787 -58.1303 60.7389 -80.554 41.416 160.1558 157.4254 -80.6046 38.1352 -60.2749 -179.2326 62.2581 177.6009 58.6431 -59.8661 60.4221 -61.8858 179.2296 -176.8267 60.8654 -58.0192 -70.3456 170.0445 52.6489 168.0872 48.4773 -68.9183 59.9337 178.3037 -64.4288 -64.2371 54.1328 171.4003 178.4498 -63.1803 54.0872 -60.2515 63.9923 -178.649 -178.7079 -54.464 62.8947 63.7953 -171.9609 -54.6022 -177.162 -58.9964 66.3568 57.4894 175.6549 -58.9918 -56.9261 61.2395 -173.4073 -60.5175 177.2618 61.8592 58.3012 -63.9195 -179.3221 174.4157 52.195 -63.2076 -74.5213 42.1239 168.5534 171.4596 -71.8952 54.5342 44.8087 161.4538 -72.1167 172.7613 -63.8304 51.1648 -65.3421 58.0661 173.0614 49.6161 173.0243 -71.9804 -5.1228 174.2312 -128.4776 50.8765 115.8242 -64.8218 -163.053 16.19 17.5787 -163.1783 179.7664 0.1752 0.5411 -179.0501 179.9466 -0.3212 -0.7888 178.9435 0.4664 -179.5639 -179.7944 0.1753 179.6036 -0.2035 -0.1002 -179.9073 -0.0052 -179.885 179.5922 -0.2877 0.4814 -179.7802 -179.2474 0.4909 179.8229 -0.1191 -0.1464 179.9116 -0.0002 -179.98 179.8095 -0.1704 179.7786 -0.3072 -0.342 179.5722 179.9841 0.07 0.2472 -179.6669 0.0463 -179.948 179.988 -0.0063 0.0276 -179.9781 -179.9927 0.0016 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 333 348 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 58 58 58 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= 28920 NPrTT= 145704 LenC2= 20095 LenP2D= 59652. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 364 RedAO= T EigKep= 6.50D-04 NBF= 364 NBsUse= 364 1.00D-06 EigRej= -1.00D+00 NBFU= 364 Using GEDIIS/GDIIS optimizer. local minimum Step number 9 out of a maximum of 333 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00192 0.00276 0.00294 0.00337 0.00443 0.00477 0.00550 0.00622 0.00671 0.00720 0.00728 0.00815 0.01013 0.01396 0.01644 0.01982 0.02020 0.02031 0.02056 0.02069 0.02081 0.02092 0.02093 0.02102 0.02105 0.02109 0.02112 0.02119 0.02120 0.02124 0.02127 0.02134 0.02151 0.02217 0.02507 0.03234 0.03532 0.04054 0.04138 0.04200 0.04404 0.04417 0.04558 0.04755 0.04809 0.05101 0.05302 0.05350 0.05362 0.05471 0.05589 0.05732 0.05791 0.06036 0.06056 0.07258 0.07608 0.08191 0.08823 0.08883 0.08911 0.08940 0.08998 0.09236 0.09304 0.09553 0.09614 0.10609 0.12112 0.12603 0.12699 0.12866 0.12951 0.13329 0.14345 0.15580 0.15907 0.15941 0.15997 0.16000 0.16000 0.16000 0.16003 0.16011 0.16037 0.16782 0.17155 0.18760 0.19322 0.20197 0.20673 0.21891 0.21965 0.21992 0.22011 0.22190 0.22549 0.22956 0.23206 0.23540 0.24259 0.24941 0.24969 0.25000 0.25041 0.25087 0.25598 0.26012 0.27211 0.28119 0.28384 0.28619 0.28880 0.29294 0.29658 0.29873 0.31223 0.31552 0.31992 0.32189 0.32210 0.32289 0.32305 0.32321 0.32350 0.32378 0.32383 0.32386 0.32393 0.32445 0.32457 0.32492 0.32514 0.32643 0.32648 0.32775 0.32821 0.33135 0.33164 0.33303 0.33663 0.33962 0.34125 0.34638 0.34691 0.34764 0.34901 0.34935 0.35080 0.35371 0.37079 0.39488 0.41244 0.41495 0.41817 0.41885 0.44728 0.45083 0.45439 0.45744 0.45942 0.45995 0.46570 0.48515 0.50382 0.51188 0.54696 0.93551 RFO step: Lambda=-1.62278649D-07. 1 2 3 0.00220489 0.00000255 0.00000000 0.00000054 0.00000005 0.00000005 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 R57 R58 R59 R60 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 A105 A106 A107 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 D154 D155 D156 3.43768 2.65792 2.77303 1.87664 2.79601 2.63337 2.39609 2.80971 2.80736 2.80352 2.80462 2.80385 2.80863 2.90433 2.11517 2.08780 2.90435 2.08969 2.11507 2.08666 2.11656 2.11621 2.09047 2.90765 2.10950 2.09028 2.91741 2.09462 2.11557 2.89544 2.09949 2.90671 2.09099 2.08752 2.88465 2.09668 2.10020 2.09472 2.08872 2.84579 2.68652 2.68838 2.68309 2.67963 2.66473 2.06749 2.65918 2.06863 2.65351 2.67008 2.06689 2.65733 2.06660 2.66022 2.06674 2.67542 2.06752 2.66732 2.06958 2.06788 1.87367 2.07209 1.91855 1.97082 1.95852 1.92051 1.97440 1.96561 1.93175 1.93718 1.90863 1.90107 1.90275 1.88148 1.92743 1.89710 1.94609 1.90999 1.89664 1.88592 1.92999 1.90794 1.93842 1.90215 1.90221 1.88219 1.92856 1.94737 1.89706 1.89620 1.90856 1.88533 1.96655 1.96764 1.89715 1.88446 1.87712 1.86625 1.97019 1.87147 1.94462 1.90337 1.90690 1.86355 1.84301 1.93085 1.91397 1.94991 1.93953 1.88674 1.94748 1.89982 1.94090 1.92358 1.90846 1.84070 1.98706 1.92558 1.88795 1.90542 1.91099 1.84108 1.82295 1.91128 1.93861 1.93147 1.93462 1.92283 2.11727 2.09519 2.07069 2.13867 2.06636 2.07814 2.04185 2.17287 2.06846 2.10852 2.10088 2.07377 2.11204 2.05862 2.11253 2.07828 2.08461 2.12029 2.09773 2.09477 2.09067 2.06114 2.12822 2.09382 2.05903 2.12909 2.09507 2.06724 2.06845 2.14750 2.08726 2.08551 2.11041 2.10513 2.08169 2.09636 2.08750 2.08940 2.10629 3.03402 0.92145 -1.15809 3.08999 1.02093 -1.10676 -3.06485 0.08081 -1.00237 1.11074 -3.09888 3.07908 -1.09098 0.98258 1.00758 3.10304 -1.10299 -3.06693 -0.97147 1.10569 -1.32987 0.80859 2.87452 2.77316 -1.37157 0.69436 -1.00375 -3.09796 1.11045 3.06397 0.96976 -1.10501 1.01068 -1.10097 3.10505 -3.05213 1.11941 -0.95776 -1.25941 2.92720 0.89389 2.83234 0.73575 -1.29755 1.00545 3.10314 -1.13008 -1.12891 0.96877 3.01873 3.10546 -1.08004 0.96993 -1.01836 1.12344 -3.10581 -3.10606 -0.96426 1.08968 1.12141 -3.01998 -0.96604 -3.10287 -1.00274 1.10616 0.99582 3.09595 -1.07834 -1.01244 1.08769 -3.08660 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-0.00007 0.00018 0.00000 0.00001 -0.00001 0.00011 -0.00008 -0.00003 0.00000 0.00001 -0.00001 0.00002 -0.00003 0.00000 0.00001 -0.00007 0.00006 0.00001 -0.00004 0.00003 -0.00003 0.00006 -0.00003 -0.00005 0.00008 -0.00003 -0.00004 -0.00003 0.00007 -0.00005 0.00001 0.00004 0.00000 -0.00005 0.00006 0.00000 -0.00007 0.00007 -0.00029 -0.00024 -0.00030 -0.00138 -0.00149 -0.00131 -0.00002 -0.00006 0.00020 0.00017 0.00020 0.00052 0.00049 0.00052 -0.00008 -0.00009 -0.00015 -0.00011 -0.00012 -0.00018 -0.00012 0.00015 0.00006 0.00004 0.00031 0.00021 0.00013 0.00004 0.00012 0.00004 -0.00005 0.00003 -0.00006 -0.00005 -0.00008 -0.00007 -0.00005 -0.00008 0.00165 0.00148 0.00143 0.00159 0.00143 0.00137 -0.00018 -0.00012 -0.00017 -0.00019 -0.00013 -0.00019 -0.00006 -0.00001 -0.00006 -0.00001 -0.00002 -0.00007 -0.00006 -0.00007 -0.00012 0.00000 -0.00001 -0.00006 0.00019 0.00005 0.00025 -0.00007 -0.00021 -0.00002 -0.00007 -0.00022 -0.00002 0.00001 -0.00003 -0.00004 0.00023 0.00019 0.00017 0.00025 0.00021 0.00019 0.00122 0.00104 0.00108 0.00131 0.00113 0.00117 0.00118 0.00100 0.00104 0.00037 0.00010 0.00022 0.00039 0.00011 0.00023 0.00040 0.00013 0.00025 0.00012 0.00022 0.00026 0.00037 0.00019 0.00030 0.00007 0.00001 -0.00004 -0.00009 -0.00010 -0.00007 -0.00004 -0.00002 0.00007 0.00005 0.00002 0.00000 0.00001 0.00016 0.00004 0.00019 -0.00006 -0.00024 -0.00009 -0.00027 0.00004 0.00011 0.00001 0.00009 0.00002 0.00011 0.00003 0.00013 0.00000 0.00010 -0.00015 -0.00005 -0.00004 -0.00009 0.00014 0.00009 0.00000 0.00000 -0.00007 -0.00008 -0.00003 -0.00002 -0.00012 -0.00012 0.00002 0.00013 -0.00008 0.00004 0.00008 -0.00004 0.00013 0.00001 3.43791 2.65809 2.77307 1.87669 2.79596 2.63351 2.39622 2.80980 2.80731 2.80349 2.80457 2.80386 2.80859 2.90433 2.11523 2.08777 2.90430 2.08968 2.11513 2.08668 2.11661 2.11627 2.09045 2.90765 2.10956 2.09031 2.91738 2.09460 2.11559 2.89549 2.09948 2.90668 2.09098 2.08753 2.88467 2.09670 2.10016 2.09468 2.08877 2.84568 2.68654 2.68837 2.68302 2.67960 2.66473 2.06746 2.65917 2.06861 2.65347 2.67002 2.06691 2.65729 2.06659 2.66019 2.06672 2.67538 2.06751 2.66736 2.06955 2.06787 1.87358 2.07196 1.91852 1.97100 1.95819 1.92054 1.97433 1.96570 1.93183 1.93718 1.90872 1.90101 1.90266 1.88144 1.92752 1.89713 1.94603 1.90993 1.89667 1.88589 1.93005 1.90793 1.93840 1.90219 1.90218 1.88214 1.92856 1.94737 1.89714 1.89620 1.90851 1.88531 1.96666 1.96774 1.89692 1.88455 1.87705 1.86624 1.97012 1.87164 1.94453 1.90345 1.90683 1.86356 1.84299 1.93074 1.91392 1.94993 1.93955 1.88688 1.94755 1.89978 1.94088 1.92359 1.90839 1.84075 1.98694 1.92564 1.88798 1.90525 1.91115 1.84115 1.82294 1.91105 1.93873 1.93167 1.93464 1.92274 2.11716 2.09512 2.07087 2.13867 2.06637 2.07813 2.04196 2.17278 2.06843 2.10852 2.10089 2.07376 2.11206 2.05859 2.11253 2.07828 2.08454 2.12035 2.09774 2.09473 2.09070 2.06111 2.12828 2.09380 2.05898 2.12917 2.09504 2.06720 2.06841 2.14757 2.08722 2.08552 2.11045 2.10512 2.08164 2.09642 2.08750 2.08933 2.10636 3.03372 0.92121 -1.15839 3.08861 1.01944 -1.10807 -3.06487 0.08076 -1.00218 1.11092 -3.09868 3.07960 -1.09049 0.98309 1.00750 3.10295 -1.10313 -3.06705 -0.97159 1.10551 -1.32998 0.80874 2.87457 2.77320 -1.37126 0.69457 -1.00362 -3.09793 1.11057 3.06401 0.96971 -1.10498 1.01062 -1.10102 3.10497 -3.05220 1.11935 -0.95784 -1.25776 2.92868 0.89532 2.83393 0.73718 -1.29618 1.00527 3.10302 -1.13026 -1.12911 0.96864 3.01855 3.10540 -1.08004 0.96987 -1.01837 1.12342 -3.10588 -3.10612 -0.96433 1.08956 1.12141 -3.01998 -0.96610 -3.10267 -1.00268 1.10641 0.99575 3.09574 -1.07836 -1.01252 1.08747 -3.08662 -1.01854 3.13794 1.11743 1.05986 -1.06685 -3.08736 3.09082 0.96412 -1.05639 -1.01874 1.03634 -3.10801 -3.06657 -1.01148 1.12735 1.07714 3.13222 -1.01213 2.96812 -1.16612 0.83965 -1.20217 0.94678 2.95255 0.81360 2.96255 -1.31486 -0.09351 3.05726 -2.25354 0.89723 2.02209 -1.11033 -3.07396 0.06189 0.05858 -3.08876 3.13597 0.00109 0.00016 -3.13473 -3.13947 0.00145 -0.00341 3.13750 0.01462 -3.13226 -3.13076 0.00555 3.13320 -0.00470 -0.00430 3.14098 0.00291 -3.13814 3.13790 -0.00315 0.00341 -3.13891 -3.13749 0.00338 3.13352 -0.00556 -0.00277 3.14133 0.00036 -3.14073 3.13827 -0.00282 3.13907 -0.00294 -0.00306 3.13812 3.14098 -0.00019 0.00010 -3.14107 -0.00129 -3.14107 3.13775 -0.00203 0.00249 -3.14094 -3.13961 0.00015 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000109 0.000016 0.009530 0.002204 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.509729e-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 R57 R58 R59 R60 1 2 3 3 4 4 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 11 11 12 12 12 13 13 13 14 14 15 15 15 16 16 16 17 17 18 19 19 20 20 21 21 22 22 23 24 24 25 25 26 26 28 28 29 29 30 23 27 14 50 17 20 18 8 9 12 10 11 13 10 31 32 11 33 34 35 36 37 38 14 39 40 15 41 42 17 43 16 44 45 18 46 47 48 49 19 21 22 23 24 25 51 26 52 28 29 53 27 54 27 55 30 56 30 57 58 1.8191 1.4065 1.4674 0.9931 1.4796 1.3935 1.268 1.4868 1.4856 1.4836 1.4841 1.4837 1.4863 1.5369 1.1193 1.1048 1.5369 1.1058 1.1192 1.1042 1.12 1.1199 1.1062 1.5387 1.1163 1.1061 1.5438 1.1084 1.1195 1.5322 1.111 1.5382 1.1065 1.1047 1.5265 1.1095 1.1114 1.1085 1.1053 1.5059 1.4216 1.4226 1.4198 1.418 1.4101 1.0941 1.4072 1.0947 1.4042 1.4129 1.0937 1.4062 1.0936 1.4077 1.0937 1.4158 1.0941 1.4115 1.0952 1.0943 -DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 A105 A106 A107 14 17 8 8 9 10 10 11 6 6 6 10 10 31 6 6 6 11 11 33 7 7 7 8 8 35 7 7 7 9 9 37 6 6 6 14 14 39 7 7 7 15 15 41 3 3 3 12 12 17 13 13 13 16 16 44 15 15 15 18 18 46 4 4 4 14 14 48 5 5 16 18 18 21 4 4 23 19 19 25 19 19 26 1 1 20 20 20 29 21 21 27 22 22 27 2 2 25 23 23 30 24 24 30 28 28 29 3 4 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 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 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 50 20 9 12 12 11 13 13 10 31 32 31 32 32 11 33 34 33 34 34 8 35 36 35 36 36 9 37 38 37 38 38 14 39 40 39 40 40 15 41 42 41 42 42 12 17 43 17 43 43 16 44 45 44 45 45 18 46 47 46 47 47 14 48 49 48 49 49 16 19 19 21 22 22 23 24 24 25 51 51 26 52 52 20 28 28 29 53 53 27 54 54 27 55 55 25 26 26 30 56 56 30 57 57 29 58 58 107.3536 118.7222 109.9247 112.9199 112.2152 110.0369 113.125 112.6211 110.6814 110.9921 109.3562 108.9231 109.0198 107.8008 110.4334 108.6961 111.5026 109.4343 108.6697 108.0555 110.5802 109.317 111.0632 108.9849 108.9887 107.8415 110.4985 111.5762 108.6933 108.6444 109.3527 108.0213 112.6751 112.7377 108.6988 107.9716 107.5511 106.9282 112.8837 107.2275 111.4188 109.0552 109.2571 106.7736 105.5965 110.6295 109.6625 111.7217 111.1266 108.1025 111.5823 108.8517 111.2054 110.2128 109.3469 105.4646 113.8501 110.3274 108.1715 109.1728 109.4914 105.4863 104.4476 109.5081 111.0743 110.6651 110.8456 110.17 121.3108 120.0455 118.6417 122.5367 118.3939 119.0686 116.9896 124.4961 118.5139 120.8093 120.3715 118.8181 121.0109 117.95 121.0391 119.0765 119.4393 121.4834 120.1911 120.0217 119.7868 118.0945 121.9382 119.9673 117.9735 121.988 120.0384 118.4441 118.5132 123.0427 119.5913 119.4909 120.9177 120.6149 119.2723 120.1128 119.6047 119.7139 120.6814 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 D154 D155 50 50 50 20 20 20 17 17 9 9 9 12 12 12 8 8 8 12 12 12 8 8 8 9 9 9 11 11 11 13 13 13 10 10 10 13 13 13 10 10 10 11 11 11 6 6 6 31 31 31 32 32 32 6 6 6 33 33 33 34 34 34 6 6 6 39 39 39 40 40 40 7 7 7 41 41 41 42 42 42 3 3 3 12 12 12 43 43 43 13 13 13 44 44 44 45 45 45 15 15 46 46 47 47 5 5 16 16 18 18 22 22 18 18 21 21 4 4 24 24 4 4 23 23 19 19 51 51 19 19 52 52 1 1 20 20 20 20 53 53 21 21 54 54 22 22 55 55 23 23 56 56 24 24 57 3 3 3 4 4 4 4 4 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 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 18 18 18 18 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 28 28 28 28 29 29 29 14 14 14 17 17 17 20 20 8 8 8 8 8 8 9 9 9 9 9 9 12 12 12 12 12 12 10 10 10 10 10 10 11 11 11 11 11 11 13 13 13 13 13 13 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 17 17 17 17 17 17 17 17 17 16 16 16 16 16 16 16 16 16 18 18 18 18 18 18 19 19 19 19 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 28 28 28 28 29 29 29 29 27 27 27 27 27 27 27 27 30 30 30 30 30 30 30 12 17 43 14 48 49 23 24 10 31 32 10 31 32 11 33 34 11 33 34 14 39 40 14 39 40 8 35 36 8 35 36 9 37 38 9 37 38 15 41 42 15 41 42 7 35 36 7 35 36 7 35 36 7 37 38 7 37 38 7 37 38 3 17 43 3 17 43 3 17 43 16 44 45 16 44 45 16 44 45 4 48 49 4 48 49 4 48 49 18 46 47 18 46 47 18 46 47 5 19 5 19 5 19 21 22 21 22 25 51 25 51 26 52 26 52 1 28 1 28 29 53 29 53 27 54 27 54 27 55 27 55 30 56 30 56 30 57 30 57 2 26 2 26 2 25 2 25 29 58 29 58 28 58 28 173.8365 52.795 -66.3538 177.0434 58.495 -63.4124 -175.6028 4.6303 -57.4318 63.6409 -177.5526 176.4184 -62.5088 56.2976 57.7299 177.7911 -63.1964 -175.7223 -55.6611 63.3513 -76.1957 46.3289 164.6976 158.8903 -78.585 39.7837 -57.5108 -177.5003 63.6243 175.5525 55.563 -63.3124 57.9076 -63.0807 177.9063 -174.8743 64.1374 -54.8756 -72.1588 167.7159 51.2159 162.2809 42.1556 -74.3444 57.6081 177.7967 -64.7491 -64.682 55.5065 172.9607 177.9299 -61.8815 55.5727 -58.348 64.3684 -177.9497 -177.9643 -55.248 62.434 64.2518 -173.0318 -55.3499 -177.7811 -57.4525 63.3783 57.0562 177.3848 -61.7844 -58.0088 62.3198 -176.8494 -58.359 179.7922 64.0265 60.712 -61.1368 -176.9025 177.0769 55.2281 -60.5375 -58.4396 59.3182 -178.1379 -175.7763 -58.0186 64.5254 61.6478 179.4056 -58.0505 170.0391 -66.8196 48.0959 -68.9015 54.2398 169.1553 46.5929 169.7341 -75.3504 -5.3649 175.155 -129.1336 51.3864 115.8459 -63.6341 -176.1286 3.5454 3.3582 -176.9677 179.6836 0.0663 0.0117 -179.6056 -179.882 0.0801 -0.1964 179.7657 0.8373 -179.4739 -179.3813 0.3075 179.5224 -0.2558 -0.2413 179.9806 0.1645 -179.8086 179.7876 -0.1855 0.1943 -179.8528 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0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 406.7091031999997 AuxInfo=1/0/N:30,29,15,28,16,24,21,22,25,26,13,10,11,8,9,12,17,19,27,14,23,18,20,1,2,7,6,3,5,4/E:(7,8)(9,10)(12,13)(14,15)/CRV:1.3,2.3,4.3,6.3,7.3,8.3,9.3,10.3,18.3,19.3,21.3,22.3,23.3,29.1/rA:58ClFOOO1NNCCCCCCCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s6;s6;s7s8;s7s9;s6;s7;s3s12;s13;s15;s4s14;s5s16;s18;s4;s19;s19;s1s20;s20;s21;s22;s2s25s26;s23;s24;s28s29;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s15;s15;s16;s16;s17;s17;s3;s21;s22;s24;s25;s26;s28;s29;s30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3036708 0.0350973 0.0345292 -13.99953 -13.99768 -10.00288 -9.98508 -9.97429 -9.95566 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-0.14699 0.01391 -0.31740 -0.34171 0.00013 -0.00033 0.08188 -0.00942 -0.15448 -0.06296 0.00074 0.00768 -0.01858 -0.00806 -0.11947 0.00051 -0.00033 -0.05946 -0.06757 0.01311 0.01923 -0.01113 -0.00505 0.02237 0.00813 0.00268 -0.02095 0.00033 -0.00046 -0.00048 -0.00025 -0.04230 -0.00009 -0.00137 0.01785 -0.00001 -0.03486 0.00002 -0.03444 1 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 F 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 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 25 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 26 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 27 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 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 46 H 1S 2S 47 H 1S 2S 48 H 1S 2S 49 H 1S 2S 50 H 1S 2S 51 H 1S 2S 52 H 1S 2S 53 H 1S 2S 54 H 1S 2S 55 H 1S 2S 56 H 1S 2S 57 H 1S 2S 58 H 1S 2S 1 -0.6996 0.3418 4.2355 4.3065 -190.8015 -193.2515 -179.8493 -11.0721 -4.2017 0.3392 -2.8341 -5.2840 8.1181 -11.0721 -4.2017 0.3392 -18.6030 17.3563 84.9620 52.8899 128.7850 81.3650 61.4377 3.3115 44.4230 -8.3596 -33977.5693 -2622.0256 -2166.7798 -45.5214 -880.8136 -186.9699 -113.7773 -675.0587 -108.2429 -6117.6227 -5933.2911 -752.6852 -170.8184 -144.4127 8.0701 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 406.7091031999997 AuxInfo=1/0/N:30,29,15,28,16,24,21,22,25,26,13,10,11,8,9,12,17,19,27,14,23,18,20,1,2,7,6,3,5,4/E:(7,8)(9,10)(12,13)(14,15)/CRV:1.3,2.3,4.3,6.3,7.3,8.3,9.3,10.3,18.3,19.3,21.3,22.3,23.3,29.1/rA:58ClFOOO1NNCCCCCCCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s6;s6;s7s8;s7s9;s6;s7;s3s12;s13;s15;s4s14;s5s16;s18;s4;s19;s19;s1s20;s20;s21;s22;s2s25s26;s23;s24;s28s29;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s15;s15;s16;s16;s17;s17;s3;s21;s22;s24;s25;s26;s28;s29;s30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3079681 0.0338454 0.0327393 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= 318 319 320 322 323 MxSgAt= 58 MxSgA2= 58. 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 58 58 58 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 58 58 58 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 58 58 58 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 58 58 58 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 58 58 58 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 58 58 58 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 58 58 58 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 58 58 58 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= 28920 NPrTT= 145704 LenC2= 19870 LenP2D= 59033. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 364 RedAO= T EigKep= 6.83D-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= 314 314 315 318 318 MxSgAt= 58 MxSgA2= 58. 1 Closed 1 0 1 -1785.97562764453 -1786.03729614545 -0.061668500917 -1786.37572586631 -0.338429720861 -1786.36206648201 0.013659384301 -1786.46787721379 -0.105810731785 -1786.47545820608 -0.007580992285 -1786.47637252804 -0.000914321965 -1786.47652783357 -0.000155305525 -1786.47654029159 -0.000012458026 -1786.47667985922 -0.000139567628 -1786.47668866491 -0.000008805686 -1786.47668566857 0.000002996338 -1786.47668945624 -0.000003787670 -1786.47668957020 -0.000000113966 -1786.47668957245 -0.000000002252 -1786.47668957268 -0.000000000222 -1786.47668957267 0.000000000009 -1786.47668957 17 1.779749323939e+03 -9.828713147820e+03 3.442799254189e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 420522 IEndB= 420522 NGot= 939524096 MDV= 939253075 LenX= 939253075 LenY= 939120138 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. -2.75252920e-01 1.34481280e-01 1.66637768e+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 17 9 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 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.008028437 -0.017666039 -0.044217118 0.047736856 -0.033911724 -0.007335265 -0.007904530 -0.020122457 -0.004951714 0.005708491 -0.006830557 -0.001292449 -0.008284143 0.062584554 -0.043367683 0.013045788 -0.014554545 0.000807691 -0.010553992 0.011302418 0.008514042 -0.009038991 0.008446175 0.001857170 -0.007544605 0.008607100 0.002899213 0.010346036 -0.006691574 -0.005062670 0.009174285 -0.009233621 -0.003429265 -0.003787142 0.011059255 0.001312398 0.005176198 -0.006188975 -0.001554902 0.006257521 -0.004672058 0.012142002 -0.002049838 0.004947339 -0.001330693 -0.010356374 -0.003860822 0.004424212 0.011056879 0.006501727 -0.009718579 0.011511073 -0.056199911 0.037307039 -0.005897058 0.007708423 -0.001356057 -0.004471628 0.000131542 -0.009374447 -0.005956349 -0.005272466 0.006796252 0.002578934 0.008905333 -0.005683375 -0.008691473 0.014824809 0.032099973 0.002161727 -0.000792256 0.003201625 -0.002385400 -0.003431630 0.002005535 0.000710593 0.004952751 -0.002601511 -0.030163069 0.020220925 0.005195582 -0.006451277 0.003123114 -0.004565096 -0.002393429 0.004603305 0.011024510 -0.008216723 0.006085339 0.001676482 0.002016144 -0.002893164 0.002042042 0.002134892 -0.000144563 0.002971948 0.000651320 0.001156988 -0.002387822 0.002617976 -0.000572268 -0.002452980 -0.003625912 -0.002823856 0.002697374 -0.002451857 0.001114310 0.003502943 -0.002571966 0.002676664 -0.001816187 -0.000371165 0.000767781 -0.002360550 0.002426525 0.001829067 -0.001482716 -0.000586888 0.005525634 -0.002164779 -0.001460438 -0.001069435 -0.002408656 -0.004709538 0.000871277 -0.000541956 0.000526828 0.005412597 0.007018730 -0.000383803 -0.000909357 0.000017583 0.002125695 -0.000062325 0.003779265 0.001545821 -0.000335639 -0.000394809 0.000543668 0.003292656 0.001111279 0.001914862 -0.004449978 0.003622214 0.002699439 -0.001846636 0.001547571 -0.004335495 0.001364451 -0.003872632 -0.001271886 -0.000200419 0.001078923 -0.001485935 -0.000796660 0.001011094 0.003791943 -0.001669957 0.003595335 0.002659424 -0.003327385 -0.000062473 0.003769447 -0.001484338 -0.000883193 -0.001135485 0.000075043 -0.002228636 -0.000654928 0.001258174 0.003017542 -0.003725484 0.002665863 0.000620646 0.062584554 0.011532431 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1786.49932013031 -1786.49941515307 -0.000095022761 -1786.50003622010 -0.000621067029 -1786.50004143177 -0.000005211670 -1786.50004046399 0.000000967777 -1786.50004405813 -0.000003594142 -1786.50004473056 -0.000000672429 -1786.50004474032 -0.000000009763 -1786.50004474062 -0.000000000301 -1786.50004474086 -0.000000000235 -1786.50004474080 0.000000000060 -1786.50004474 11 1.778672087505e+03 -9.755404592365e+03 3.406639981122e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 420522 IEndB= 420522 NGot= 939524096 MDV= 939253075 LenX= 939253075 LenY= 939120138 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 350 351 352 353 354 355 356 357 358 359 360 361 362 363 364 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -100.703623 -24.286219 -18.807344 -18.756805 -18.756252 -14.000731 -13.997525 -10.007758 -9.992608 -9.984719 -9.968117 -9.959476 -9.958394 -9.936585 -9.933642 -9.932260 -9.931948 -9.929622 -9.926824 -9.926655 -9.926299 -9.926109 -9.925836 -9.924290 -9.924268 -9.921866 -9.920940 -9.916683 -9.906043 -9.897983 -9.182470 -7.008426 -6.994531 -6.993952 -1.115180 -0.986414 -0.950906 -0.926737 -0.866804 -0.830654 -0.809468 -0.805512 -0.762916 -0.728709 -0.717631 -0.705883 -0.705333 -0.698164 -0.687434 -0.676207 -0.655944 -0.632417 -0.601426 -0.588757 -0.582326 -0.574629 -0.563399 -0.546540 -0.537823 -0.528841 -0.507376 -0.496972 -0.495560 -0.487491 -0.474534 -0.452398 -0.448086 -0.446529 -0.445078 -0.437015 -0.428064 -0.421121 -0.420094 -0.416717 -0.416336 -0.410583 -0.408047 -0.403816 -0.403081 -0.397145 -0.393861 -0.389514 -0.382812 -0.374004 -0.366734 -0.359754 -0.358649 -0.352086 -0.349081 -0.344597 -0.342965 -0.340017 -0.333122 -0.326807 -0.319052 -0.316141 -0.314379 -0.313732 -0.305545 -0.304644 -0.299777 -0.294447 -0.293493 -0.290754 -0.289627 -0.278572 -0.265895 -0.253859 -0.237828 -0.230811 -0.220802 -0.206647 -0.205340 -0.177463 -0.175070 -0.099651 -0.062924 -0.051283 -0.040484 -0.020024 -0.013564 0.029627 0.038293 0.066192 0.072638 0.077181 0.081939 0.086144 0.089792 0.090649 0.091289 0.092318 0.094022 0.101682 0.109666 0.113398 0.115655 0.123201 0.125708 0.125915 0.130556 0.131170 0.134867 0.135720 0.139722 0.143210 0.144285 0.146425 0.151933 0.152424 0.156679 0.164930 0.170250 0.171942 0.173490 0.180157 0.185131 0.187542 0.189618 0.195500 0.197026 0.201342 0.204804 0.208723 0.214554 0.224094 0.226084 0.231842 0.233271 0.235473 0.237375 0.245729 0.246878 0.253376 0.255794 0.256313 0.259118 0.268447 0.273428 0.286798 0.289783 0.291159 0.295843 0.301614 0.308428 0.311031 0.316564 0.319472 0.325280 0.327373 0.328627 0.333204 0.340300 0.342035 0.345169 0.345740 0.348058 0.352098 0.356958 0.359556 0.363137 0.367325 0.368942 0.372654 0.377542 0.381216 0.383590 0.386165 0.387548 0.390311 0.392840 0.398531 0.404584 0.405581 0.407440 0.410090 0.418896 0.427092 0.431181 0.438516 0.442083 0.451795 0.458762 0.461739 0.467488 0.470605 0.473660 0.481719 0.489592 0.503192 0.504750 0.509667 0.511118 0.514818 0.522746 0.531310 0.543224 0.555893 0.573154 0.588644 0.595101 0.600640 0.606559 0.608402 0.616852 0.619800 0.624107 0.640497 0.650351 0.667161 0.679824 0.684809 0.707249 0.723674 0.724915 0.728649 0.737841 0.751031 0.777886 0.792276 0.798574 0.806357 0.825958 0.834044 0.842952 0.863255 0.869209 0.874503 0.875868 0.883640 0.886217 0.894699 0.901379 0.906119 0.913932 0.928104 0.933220 0.934831 0.942192 0.944781 0.949777 0.958174 0.967520 0.974832 0.979382 0.983079 0.997390 1.002736 1.006297 1.016167 1.028290 1.034845 1.038657 1.056294 1.078973 1.082777 1.089291 1.100407 1.103533 1.114775 1.129775 1.144108 1.147336 1.153391 1.161161 1.179383 1.182114 1.189341 1.196766 1.205337 1.227589 1.242009 1.259350 1.271589 1.282789 1.291954 1.301708 1.320656 1.374099 1.397723 1.431119 1.459025 1.480272 1.511698 1.534728 1.597172 1.663613 1.711227 1.786152 1.915368 5.877937 5.912094 5.912461 8.826846 22.251688 22.277350 22.461803 22.471928 22.508130 22.514099 22.543985 22.550023 22.558812 22.562678 22.574068 22.590687 22.615769 22.629828 22.636522 22.650714 22.655550 22.668583 22.670190 22.677626 22.686944 22.755167 22.759968 31.530226 31.537227 41.516379 41.540381 41.552031 52.976682 217.729361 137.016920 37.167845 29.115956 29.118479 29.117159 22.049401 22.049298 15.957605 15.955865 15.956355 15.955457 15.957577 15.958675 15.954481 15.954208 15.953515 15.954269 15.954606 15.957646 15.957057 15.957397 15.958417 15.957411 15.955117 15.957310 15.954984 15.955868 15.956126 15.955244 15.957122 21.398350 20.479078 20.497710 20.498095 3.670066 2.506962 2.613297 2.524463 1.662335 1.806297 1.958223 1.572017 2.241754 1.511407 1.711966 1.632281 1.709019 1.458973 1.695003 1.912381 1.703183 1.644735 1.663681 1.428172 1.618347 1.655655 1.541058 1.697170 1.524910 1.478617 1.296715 1.364968 1.441220 2.164997 1.272864 1.476133 1.379173 1.309056 1.379722 1.602413 1.250704 1.345760 1.120160 1.184983 1.354212 1.202376 1.387420 1.930388 1.322195 1.399079 1.462579 1.614235 1.523278 1.602880 1.389817 1.659284 1.205628 1.408750 1.804705 1.437102 1.599457 1.765438 1.623445 1.458378 1.551037 1.339772 1.367602 1.894729 1.527781 1.568478 1.981936 1.646140 1.690181 1.499768 1.401359 2.003408 2.427694 1.151304 1.713726 1.499583 2.218280 2.330251 1.792997 1.696110 1.651823 1.853259 1.396897 1.473702 1.627435 2.636138 1.870781 2.093388 2.427284 1.466198 1.323991 1.614455 1.311750 1.289608 1.748726 1.801976 1.282083 1.446058 1.248269 1.434134 1.475834 1.338103 1.349351 1.228695 1.426708 1.188817 1.417135 1.239826 1.293080 1.348169 1.304560 1.378152 1.235352 1.361279 1.563726 1.443380 1.422857 1.477114 1.472196 1.588691 1.969794 1.368809 1.284989 1.230371 1.408125 1.377344 1.359674 1.380353 1.441241 1.225376 1.577506 1.629803 1.547763 1.420731 1.648649 1.564741 1.488323 1.794360 1.406465 1.608076 1.366860 1.334248 1.645756 1.642229 1.894353 1.371910 1.337754 1.472654 1.491947 1.675787 1.334300 1.608167 1.652130 1.449386 1.917619 1.765879 1.505350 1.895597 1.593119 1.755536 1.885929 1.767561 1.986391 1.816950 1.980315 1.730230 1.711925 1.671361 1.870954 2.016739 1.828046 1.654767 1.710069 1.839278 1.780228 1.731690 2.039821 1.832669 1.869435 2.168124 1.992127 2.128152 2.368607 1.940056 2.019364 2.190163 2.092592 2.069677 2.045811 2.023373 2.108872 1.985509 2.387970 1.644244 2.063016 2.207174 1.905800 2.319585 2.049081 2.497773 2.121605 2.389700 2.024928 2.185612 2.098415 2.240520 3.073710 3.032588 2.334417 2.307422 2.218233 2.406743 2.102963 2.225577 2.283685 2.342925 2.841938 3.099713 2.295768 2.416574 2.613019 2.393993 2.694102 2.471327 2.388333 2.490560 2.573810 2.474067 2.845314 2.718857 2.706552 2.817905 2.801805 2.913887 2.732705 2.958071 3.143907 2.761678 2.796074 3.022339 2.839739 2.971725 2.824440 2.826718 2.898059 2.914090 2.816434 2.974465 2.930080 2.990089 2.860442 2.980119 2.990918 3.075868 2.884183 2.768293 2.995839 3.046464 2.954211 2.802593 2.676119 2.608392 2.802813 3.139216 2.766614 2.664471 2.680714 2.831836 2.953889 2.761248 2.690872 2.737545 2.699414 2.728189 2.786310 2.787375 2.953064 2.866639 2.914370 2.720185 3.206858 2.735779 2.768737 2.792863 2.889296 3.017019 2.902390 3.051007 2.961659 2.964275 4.052447 3.891555 5.133593 4.788918 5.410617 6.417393 16.518230 16.558864 16.537428 34.865463 57.408393 57.408124 57.410235 57.407120 57.406000 57.406574 57.407737 57.408627 57.406321 57.404892 57.410854 57.399289 57.391533 57.392691 57.391010 57.384532 57.396700 57.387425 57.395272 57.390605 57.381529 57.380927 57.382230 80.073378 80.072734 105.848784 105.844735 105.841890 135.435123 561.942732 1.778672087505D+03 PT8010S 2017-11-28T23:57:22.000+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 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 F 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|27 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 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S|49 H 1S|2S|50 H 1S|2S|51 H 1S|2S|52 H 1S|2S|53 H 1S|2S|54 H 1S|2S|55 H 1S|2S|56 H 1S|2S|57 H 1S|2S|58 H 1S|2S 0.74381 1.22405 0.97435 1.00972 1.08921 0.91726 1.80290 1.79987 1.78626 0.22704 0.22755 0.22815 0.92866 0.88699 0.71971 0.93507 0.89761 0.58763 1.13092 0.86136 1.02436 0.90458 1.22496 1.32707 1.39632 0.37269 0.43113 0.49029 1.13230 0.85951 0.94125 0.91133 1.10534 1.08400 1.26999 0.31392 0.36925 0.45886 1.13227 0.85938 0.94095 0.89857 1.08244 1.20894 1.16471 0.25714 0.37756 0.34942 1.13244 0.85923 0.97229 0.84631 1.24269 1.07005 1.09394 0.41494 0.24686 0.30911 1.15952 0.83075 0.83737 0.78645 1.03999 1.02581 0.90936 0.23812 0.22212 0.06563 1.15954 0.83074 0.83889 0.78746 1.03343 1.03024 0.90639 0.22864 0.22285 0.06272 1.17434 0.81414 0.73095 0.64084 0.88616 0.88476 0.85643 0.14406 0.11091 0.13146 1.17435 0.81415 0.73194 0.63380 0.89580 0.89645 0.83142 0.16109 0.13850 0.09565 1.17433 0.81415 0.73021 0.64047 0.89428 0.89621 0.83958 0.14396 0.13192 0.10632 1.17435 0.81415 0.73158 0.63152 0.88782 0.88266 0.85454 0.15675 0.09938 0.13370 1.17434 0.81411 0.73277 0.63973 0.87585 0.83277 0.92050 0.13619 0.10289 0.15132 1.17436 0.81416 0.73060 0.63487 0.88566 0.83571 0.89975 0.13348 0.10698 0.13615 1.17444 0.81397 0.74493 0.56683 0.86135 0.76942 0.91821 0.07498 0.02457 0.17859 1.17426 0.81418 0.72010 0.64724 0.86595 0.89054 0.91192 0.11681 0.14814 0.16069 1.17421 0.81413 0.72273 0.64686 0.89036 0.91474 0.89551 0.10915 0.16527 0.17872 1.17441 0.81406 0.75074 0.62648 0.82783 0.94771 0.81932 0.09079 0.21038 0.07268 1.17455 0.81372 0.79140 0.32153 0.87564 0.81822 0.80437 0.08650 0.09229 0.10631 1.17432 0.81382 0.75329 0.45766 0.89703 0.90114 0.82929 -0.04808 -0.18016 0.10349 1.17437 0.81396 0.77740 0.20608 0.80434 0.81568 0.94763 -0.01907 0.11627 -0.15715 1.17437 0.81398 0.75374 0.55276 0.91538 0.90842 0.80003 0.13943 0.04023 0.20927 1.17439 0.81399 0.75544 0.54815 0.89216 0.93758 0.78389 0.05206 0.19037 0.17904 1.17429 0.81392 0.74228 0.67904 0.93052 0.88145 0.81069 0.16541 0.19728 -0.00661 1.17428 0.81416 0.74882 0.50315 0.90295 0.84587 0.90920 0.13358 0.18232 0.12900 1.17430 0.81410 0.74788 0.54219 0.89192 0.93343 0.82443 0.08077 0.19837 0.21051 1.17431 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50 51 52 53 54 55 56 57 58 Cl F 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 C H H H H H H H H H H H H H H H H H H H H H H H H H H H H 0.014162 -0.163684 -0.445751 -0.271383 -0.187871 -0.115119 -0.100896 -0.374048 -0.373145 -0.371443 -0.366440 -0.380484 -0.351713 -0.127274 -0.449833 -0.511685 -0.334397 0.115471 0.298217 0.520482 -0.307585 -0.327041 -0.388273 -0.343325 -0.417889 -0.398705 0.341924 -0.204853 -0.228256 -0.243326 0.198339 0.206728 0.204912 0.195155 0.212500 0.197185 0.191460 0.204404 0.223804 0.220388 0.197098 0.202420 0.225610 0.223593 0.229966 0.235540 0.262024 0.226190 0.247131 0.358834 0.252312 0.277509 0.259987 0.260004 0.262351 0.253659 0.229972 0.235086 0.00000 -14.00073 -13.99753 -10.00776 -9.99261 -9.98472 -9.96812 -9.95948 -9.95839 -9.93658 -9.93364 -9.93226 -9.93195 -9.92962 -9.92682 -9.92665 -9.92630 -9.92611 -9.92584 -9.92429 -9.92427 -9.92187 -9.92094 -9.91668 -9.90604 -9.89798 -9.18247 -7.00843 -6.99453 -6.99395 -1.11518 -0.98641 -0.95091 -0.92674 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0.81415 0.73181 0.62690 0.89135 0.87834 0.86187 0.15904 0.09574 0.13374 1.17433 0.81414 0.73355 0.62844 0.87923 0.83759 0.91963 0.13946 0.09772 0.15480 1.17435 0.81417 0.73094 0.63239 0.87970 0.84614 0.89696 0.12311 0.11308 0.13319 1.17443 0.81398 0.74135 0.56792 0.86494 0.76892 0.91371 0.06978 0.03822 0.16977 1.17427 0.81418 0.72118 0.64416 0.86085 0.88641 0.91915 0.10883 0.13576 0.17855 1.17423 0.81413 0.72220 0.65446 0.88613 0.91463 0.89080 0.10489 0.17546 0.16615 1.17442 0.81408 0.74956 0.61964 0.77884 0.96442 0.84291 0.06299 0.20395 0.09533 1.17465 0.81373 0.79004 0.36865 0.85330 0.81570 0.78226 0.09234 0.06928 0.12268 1.17436 0.81386 0.75200 0.48095 0.87486 0.88366 0.84674 -0.00590 -0.13305 0.01825 1.17442 0.81401 0.77564 0.24261 0.80305 0.82086 0.92002 -0.08818 0.13428 -0.10374 1.17440 0.81399 0.75355 0.57100 0.88549 0.88361 0.83701 0.14170 0.04880 0.20030 1.17441 0.81401 0.75639 0.55598 0.85859 0.91813 0.82316 0.07490 0.18226 0.16252 1.17443 0.81394 0.73845 0.72296 0.93279 0.84916 0.77003 0.10846 0.19088 0.01772 1.17432 0.81417 0.74947 0.51852 0.92131 0.82893 0.88593 0.12191 0.19187 0.12409 1.17434 0.81411 0.74884 0.54981 0.87004 0.92082 0.84337 0.09680 0.19274 0.17620 1.17434 0.81412 0.74977 0.55617 0.90542 0.87425 0.85296 0.17213 0.06931 0.20329 1.17457 0.81395 0.78581 0.32474 0.76330 0.82404 0.88534 0.04690 -0.00887 0.05804 1.17440 0.81410 0.75585 0.51386 0.89725 0.80518 0.90990 0.09648 0.14726 0.09425 1.17441 0.81414 0.75441 0.53211 0.88422 0.80644 0.91356 0.01130 0.19830 0.14032 1.17439 0.81420 0.75338 0.52677 0.91234 0.81997 0.88009 0.13377 0.20989 0.01686 0.50939 0.29736 0.51705 0.27627 0.51596 0.27562 0.50988 0.30232 0.51638 0.26623 0.50951 0.30303 0.50966 0.30619 0.51569 0.27828 0.51058 0.26681 0.51316 0.26586 0.51591 0.29069 0.51247 0.28932 0.51670 0.26570 0.51193 0.26628 0.51218 0.25331 0.50877 0.26600 0.50010 0.22958 0.51145 0.26882 0.51002 0.25001 0.47901 0.15559 0.51678 0.22821 0.50834 0.20768 0.51532 0.22827 0.50919 0.23193 0.50888 0.22963 0.51131 0.23322 0.51522 0.25500 0.51468 0.25062 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 Cl F 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 C H H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.042462 -0.197444 -0.457083 -0.288584 -0.225679 -0.105450 -0.094014 -0.373504 -0.368038 -0.371758 -0.367276 -0.378879 -0.344031 -0.123018 -0.443332 -0.503067 -0.306152 0.117371 0.294264 0.507037 -0.309854 -0.320357 -0.318807 -0.330516 -0.387078 -0.371751 0.332172 -0.208521 -0.229199 -0.241660 0.193250 0.206689 0.208425 0.187802 0.217394 0.187464 0.184155 0.206032 0.222610 0.220985 0.193398 0.198210 0.217604 0.221791 0.234508 0.225227 0.270322 0.219731 0.239971 0.365398 0.255013 0.283977 0.256410 0.258880 0.261487 0.255463 0.229778 0.234697 0.00000 -3.13617001e-01 4.29182878e-01 1.86734790e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.7971 1.0909 4.7463 4.9349 -196.3616 -198.3013 -179.6864 -15.6050 -6.9917 -1.5023 -4.9118 -6.8515 11.7633 -15.6050 -6.9917 -1.5023 -75.5287 50.3181 81.5526 50.2322 160.5619 107.7845 100.4699 18.1773 53.9526 -15.3467 -35614.1136 -2567.3527 -2185.8257 -266.2794 -1255.9236 -249.3176 -312.1921 -897.8983 -289.9339 -6742.7417 -6226.7610 -748.6151 -229.2962 -208.3700 -23.5234 0 -1786.5000447 3.873E-9 2.719E-5 -3.6518312,-5.0939278,8.745759,-11.6019161,-5.1981725,-1.1169501 C01 [X(C23H28Cl1F1N2O3)] -0.313617 0.4291829 1.8673479 @ -0.000001513 -0.000023102 -0.000054356 0.000058056 -0.000057794 -0.000007868 0.000000716 -0.000022928 0.000008008 0.000081151 -0.000047560 -0.000017767 -0.000004847 0.000084700 -0.000064976 -0.000022804 -0.000005304 0.000001087 -0.000012574 0.000016338 -0.000010924 -0.000013046 0.000031647 0.000006141 -0.000017078 0.000012937 -0.000011989 0.000027480 -0.000021630 -0.000004326 -0.000000411 -0.000031443 0.000006091 0.000014167 -0.000004392 0.000006980 0.000033091 -0.000005462 0.000015060 0.000009941 0.000046855 0.000006654 -0.000004868 -0.000004775 -0.000014466 -0.000050451 -0.000009952 -0.000021040 -0.000032791 -0.000024778 0.000003064 0.000056169 -0.000130091 0.000093215 -0.000015982 0.000048652 -0.000024796 -0.000094118 0.000032240 0.000012548 -0.000001234 -0.000008237 0.000004824 -0.000003490 -0.000021146 0.000015805 0.000009518 0.000030667 0.000107544 -0.000024049 0.000023575 -0.000009941 0.000012129 -0.000010893 0.000006443 0.000009107 -0.000010527 -0.000014373 -0.000094253 0.000073924 0.000022981 -0.000004280 0.000011545 -0.000011201 0.000029322 -0.000004594 0.000001362 0.000002554 0.000000519 -0.000017463 0.000014172 -0.000008688 -0.000008256 0.000019279 0.000006645 0.000006322 0.000002199 0.000004101 0.000004488 0.000004578 -0.000014962 -0.000003797 0.000013399 0.000013195 -0.000002191 -0.000005458 0.000011927 -0.000002053 -0.000013305 0.000016010 0.000007177 -0.000014424 -0.000002564 -0.000002578 0.000012013 -0.000025457 -0.000000466 -0.000001463 0.000012621 0.000020283 0.000002140 0.000016950 -0.000001615 -0.000004470 -0.000003266 -0.000007654 -0.000003184 -0.000016998 0.000000129 0.000001287 -0.000004270 -0.000002115 -0.000004112 -0.000009211 -0.000014944 0.000016782 -0.000000804 -0.000002477 0.000000521 0.000013058 0.000014463 -0.000016442 0.000037583 -0.000014895 0.000016082 0.000014676 0.000006526 -0.000011172 0.000009334 -0.000011862 0.000007085 0.000000320 -0.000000573 -0.000000378 -0.000009544 -0.000000838 0.000002192 -0.000008547 0.000003141 0.000000542 -0.000001957 -0.000004226 0.000001992 -0.000012634 0.000012578 0.000004499 -0.000000119 -0.000000607 0.000009154 -0.000002973 -0.000010718 0.000000882 -0.000003413 -0.000015561 406.7091031999997 AuxInfo=1/0/N:30,29,15,28,16,24,21,22,25,26,13,10,11,8,9,12,17,19,27,14,23,18,20,1,2,7,6,3,5,4/E:(7,8)(9,10)(12,13)(14,15)/CRV:1.3,2.3,4.3,6.3,7.3,8.3,9.3,10.3,18.3,19.3,21.3,22.3,23.3,29.1/rA:58ClFOOO1NNCCCCCCCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s6;s6;s7s8;s7s9;s6;s7;s3s12;s13;s15;s4s14;s5s16;s18;s4;s19;s19;s1s20;s20;s21;s22;s2s25s26;s23;s24;s28s29;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s15;s15;s16;s16;s17;s17;s3;s21;s22;s24;s25;s26;s28;s29;s30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2035 CBGUSER 000218614 EM64L-G09RevD.01 28-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 168 C1[X(C23H28ClFN2O3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 406.7091031999997 0 1 AuxInfo=1/0/N:30,29,15,28,16,24,21,22,25,26,13,10,11,8,9,12,17,19,27,14,23,18,20,1,2,7,6,3,5,4/E:(7,8)(9,10)(12,13)(14,15)/CRV:1.3,2.3,4.3,6.3,7.3,8.3,9.3,10.3,18.3,19.3,21.3,22.3,23.3,29.1/rA:58ClFOOO1NNCCCCCCCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s6;s6;s7s8;s7s9;s6;s7;s3s12;s13;s15;s4s14;s5s16;s18;s4;s19;s19;s1s20;s20;s21;s22;s2s25s26;s23;s24;s28s29;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s15;s15;s16;s16;s17;s17;s3;s21;s22;s24;s25;s26;s28;s29;s30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-18004.inp" -scrdir="/scratch/" chk=000218614-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 000218614 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 35 19 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 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 18.9984033 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 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 1 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 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000291 0.000072 0.070465 0.022644 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -9.999942e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2783.5924380286 364 844 364 115 115 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 58 58 58 1.00e+00 60 F C23H28ClFN2O3 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 406.7091031999997 AuxInfo=1/0/N:30,29,15,28,16,24,21,22,25,26,13,10,11,8,9,12,17,19,27,14,23,18,20,1,2,7,6,3,5,4/E:(7,8)(9,10)(12,13)(14,15)/CRV:1.3,2.3,4.3,6.3,7.3,8.3,9.3,10.3,18.3,19.3,21.3,22.3,23.3,29.1/rA:58ClFOOO1NNCCCCCCCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s6;s6;s7s8;s7s9;s6;s7;s3s12;s13;s15;s4s14;s5s16;s18;s4;s19;s19;s1s20;s20;s21;s22;s2s25s26;s23;s24;s28s29;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s15;s15;s16;s16;s17;s17;s3;s21;s22;s24;s25;s26;s28;s29;s30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3079681 0.0338454 0.0327393 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= 28920 NPrTT= 145704 LenC2= 19870 LenP2D= 59033. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 364 RedAO= T EigKep= 6.83D-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= 315 316 318 319 320 MxSgAt= 58 MxSgA2= 58. 1 Closed 1 0 1 -1786.02009405311 -1785.27299811645 0.747095936657 -1784.57328573176 0.699712384688 -1786.32300306015 -1.749717328390 -1786.46776218555 -0.144759125395 -1786.48620888660 -0.018446701048 -1786.49875876124 -0.012549874644 -1786.49938133727 -0.000622576030 -1786.49974121958 -0.000359882311 -1786.49991437212 -0.000173152541 -1786.49997881051 -0.000064438384 -1786.49998806710 -0.000009256593 -1786.49995082275 0.000037244347 -1786.49995718318 -0.000006360428 -1786.49995421423 0.000002968948 -1786.49995928902 -0.000005074791 -1786.49995938841 -0.000000099386 -1786.49995939474 -0.000000006328 -1786.49995939479 -0.000000000050 -1786.49995939486 -0.000000000074 -1786.49995939 20 1.778672583319e+03 -9.755405609485e+03 3.406640628743e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 421126 IEndB= 421126 NGot= 939524096 MDV= 939252471 LenX= 939252471 LenY= 939119534 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= 58. Will process 59 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=11111111 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= 939523148 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= 560000000 NMat= 177 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= 177 NMatS0= 177 NMatT0= 0 NMatD0= 177 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 177 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 174 vectors produced by pass 0 Test12= 2.86D-14 1.00D-09 XBig12= 5.01D+02 1.00D+01. AX will form 174 AO Fock derivatives at one time. 174 vectors produced by pass 1 Test12= 2.86D-14 1.00D-09 XBig12= 1.57D+02 3.07D+00. 174 vectors produced by pass 2 Test12= 2.86D-14 1.00D-09 XBig12= 7.31D-01 9.95D-02. 174 vectors produced by pass 3 Test12= 2.86D-14 1.00D-09 XBig12= 3.48D-04 1.50D-03. 110 vectors produced by pass 4 Test12= 2.86D-14 1.00D-09 XBig12= 6.84D-08 2.60D-05. 9 vectors produced by pass 5 Test12= 2.86D-14 1.00D-09 XBig12= 6.62D-12 2.81D-07. 3 vectors produced by pass 6 Test12= 2.86D-14 1.00D-09 XBig12= 1.77D-15 2.60D-09. InvSVY: IOpt=1 It= 1 EMax= 2.84D-14 Solved reduced A of dimension 818 with 177 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 284.32 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 358.433 -46.641 263.969 11.370 3.419 230.571 525.636 -106.635 487.644 34.771 1.114 458.163 (Enter /mnt/data/applications/G09/g09/l716.exe) PT10064.300S 2017-11-29T00:39:38.000+01:00 -100.70359 -24.28622 -18.80735 -18.75680 -18.75626 -14.00071 -13.99756 -10.00775 -9.99261 -9.98470 -9.96810 -9.95948 -9.95839 -9.93658 -9.93364 -9.93226 -9.93194 -9.92962 -9.92682 -9.92667 -9.92631 -9.92611 -9.92583 -9.92428 -9.92427 -9.92185 -9.92092 -9.91667 -9.90603 -9.89798 -9.18245 -7.00840 -6.99451 -6.99393 -1.11518 -0.98642 -0.95091 -0.92674 -0.86681 -0.83066 -0.80945 -0.80551 -0.76290 -0.72871 -0.71763 -0.70588 -0.70533 -0.69816 -0.68743 -0.67620 -0.65594 -0.63242 -0.60142 -0.58876 -0.58232 -0.57463 -0.56339 -0.54653 -0.53782 -0.52884 -0.50737 -0.49697 -0.49555 -0.48749 -0.47454 -0.45240 -0.44808 -0.44653 -0.44507 -0.43701 -0.42806 -0.42112 -0.42009 -0.41671 -0.41633 -0.41058 -0.40804 -0.40381 -0.40308 -0.39715 -0.39386 -0.38951 -0.38281 -0.37400 -0.36673 -0.35975 -0.35864 -0.35208 -0.34908 -0.34459 -0.34296 -0.34002 -0.33312 -0.32681 -0.31905 -0.31614 -0.31438 -0.31373 -0.30554 -0.30464 -0.29978 -0.29444 -0.29349 -0.29074 -0.28962 -0.27857 -0.26588 -0.25386 -0.23783 -0.23081 -0.22080 -0.20665 -0.20534 -0.17745 -0.17509 -0.09965 -0.06292 -0.05128 -0.04048 -0.02001 -0.01357 0.02964 0.03830 0.06619 0.07265 0.07719 0.08194 0.08614 0.08980 0.09065 0.09131 0.09232 0.09403 0.10168 0.10967 0.11340 0.11566 0.12320 0.12572 0.12592 0.13056 0.13118 0.13487 0.13573 0.13973 0.14321 0.14429 0.14643 0.15194 0.15242 0.15668 0.16493 0.17025 0.17194 0.17350 0.18018 0.18515 0.18754 0.18962 0.19551 0.19703 0.20135 0.20482 0.20873 0.21456 0.22410 0.22609 0.23186 0.23328 0.23550 0.23738 0.24575 0.24691 0.25338 0.25584 0.25638 0.25912 0.26848 0.27344 0.28681 0.28979 0.29119 0.29585 0.30167 0.30844 0.31104 0.31659 0.31950 0.32528 0.32741 0.32861 0.33320 0.34032 0.34206 0.34518 0.34575 0.34807 0.35211 0.35696 0.35957 0.36315 0.36733 0.36897 0.37267 0.37755 0.38122 0.38362 0.38623 0.38758 0.39039 0.39287 0.39855 0.40460 0.40560 0.40746 0.41013 0.41891 0.42709 0.43120 0.43853 0.44210 0.45180 0.45877 0.46176 0.46751 0.47061 0.47368 0.48174 0.48956 0.50320 0.50478 0.50967 0.51116 0.51484 0.52275 0.53130 0.54324 0.55589 0.57317 0.58866 0.59512 0.60064 0.60655 0.60840 0.61684 0.61980 0.62409 0.64049 0.65037 0.66716 0.67983 0.68482 0.70726 0.72368 0.72492 0.72866 0.73783 0.75102 0.77788 0.79227 0.79858 0.80637 0.82596 0.83405 0.84293 0.86326 0.86920 0.87450 0.87587 0.88364 0.88622 0.89471 0.90140 0.90613 0.91394 0.92811 0.93322 0.93484 0.94218 0.94478 0.94977 0.95817 0.96752 0.97484 0.97938 0.98307 0.99740 1.00276 1.00629 1.01619 1.02826 1.03484 1.03867 1.05630 1.07897 1.08277 1.08931 1.10042 1.10356 1.11480 1.12979 1.14411 1.14733 1.15340 1.16116 1.17939 1.18211 1.18934 1.19677 1.20535 1.22759 1.24201 1.25937 1.27159 1.28279 1.29197 1.30173 1.32067 1.37410 1.39774 1.43114 1.45904 1.48028 1.51170 1.53473 1.59715 1.66361 1.71122 1.78616 1.91537 5.87797 5.91211 5.91250 8.82687 22.25170 22.27735 22.46180 22.47193 22.50813 22.51411 22.54399 22.55002 22.55883 22.56268 22.57407 22.59068 22.61577 22.62984 22.63652 22.65071 22.65556 22.66859 22.67019 22.67763 22.68695 22.75517 22.75998 31.53022 31.53722 41.51638 41.54037 41.55202 52.97668 217.72939 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 Cl F 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 C H H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.042445 -0.197446 -0.457055 -0.288605 -0.225706 -0.105714 -0.094205 -0.373165 -0.367581 -0.371620 -0.367306 -0.379106 -0.344106 -0.123057 -0.443186 -0.502870 -0.306124 0.117313 0.294191 0.507083 -0.309863 -0.320253 -0.318838 -0.330391 -0.387077 -0.371773 0.332206 -0.208491 -0.229220 -0.241680 0.193171 0.206612 0.208316 0.187793 0.217358 0.187434 0.184117 0.206058 0.222653 0.221019 0.193396 0.198235 0.217595 0.221757 0.234472 0.225185 0.270270 0.219752 0.239942 0.365380 0.254967 0.283960 0.256366 0.258878 0.261482 0.255444 0.229771 0.234707 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 Cl F 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 C -0.042445 -0.197446 -0.091675 -0.288605 -0.225706 -0.105714 -0.094205 0.026619 0.028528 0.033171 0.022869 0.064565 0.047524 0.094538 0.013043 -0.007415 0.153570 0.117313 0.294191 0.507083 -0.054896 -0.036292 -0.318838 -0.074025 -0.128199 -0.110291 0.332206 0.046954 0.000551 -0.006974 0.00000 -2.21563032e-01 1.51495423e+00 1.19408419e+00 3.58432665e+02 -4.66405142e+01 2.63968563e+02 1.13699033e+01 3.41923934e+00 2.30570651e+02 -5.3265 -2.0212 0.0009 0.0016 0.0020 2.0761 4.0330 9.0193 12.8661 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 2.7004 8.9019 12.7233 16.4907 18.5658 33.7960 41.4919 48.2740 60.3919 80.6423 86.2689 98.8542 117.1732 133.8292 137.1770 153.0718 174.4776 203.4954 218.4579 226.9863 244.1892 255.0800 260.3173 274.3470 281.8978 286.4207 314.1743 327.2140 348.3369 374.0894 380.9263 392.7415 411.7329 432.4083 438.9692 443.6450 460.3642 464.1110 477.6952 483.4180 486.9380 514.8725 531.2677 539.2895 568.5186 581.9303 595.0718 612.4515 624.4639 671.7860 706.8036 717.1063 731.0611 750.5218 755.6946 776.7512 799.1457 803.4055 812.1011 822.7638 838.6167 845.9176 849.3988 854.9268 880.9406 908.1876 926.1797 938.2266 946.9818 961.6225 969.4828 976.6703 989.0903 995.9201 1001.8409 1006.8152 1021.1865 1032.3303 1040.0598 1045.1811 1052.1505 1055.7372 1078.3103 1085.1722 1098.8082 1104.6765 1113.8851 1128.7688 1129.5600 1137.3741 1142.6982 1144.7862 1156.0396 1171.5194 1176.0214 1192.9047 1198.1635 1202.3870 1213.9796 1233.1804 1235.3777 1252.5580 1258.4537 1266.1925 1272.0527 1281.0449 1284.5651 1292.3500 1306.1301 1313.3827 1314.4186 1327.5149 1335.5893 1347.8805 1357.4560 1364.1546 1369.7009 1379.6812 1380.4626 1389.3421 1391.2234 1403.4175 1408.8725 1428.8870 1438.7084 1451.6601 1451.9603 1455.7823 1460.1679 1463.6064 1470.7802 1471.9244 1473.9135 1475.4429 1489.9754 1570.9031 1575.2459 1600.9722 1604.2753 1611.8179 2852.2170 2855.2316 2865.6337 2868.6599 2877.9005 2901.8800 2952.9508 2961.6118 2980.4981 3001.7115 3003.0404 3011.6823 3027.4080 3031.8024 3038.6066 3041.3010 3048.2742 3064.3411 3066.5866 3138.9338 3154.8256 3155.7023 3157.2947 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7.9594 6.3922 7.1851 7.2253 7.2169 1.0711 1.0705 1.0699 1.0703 1.0682 1.0687 1.0611 1.0827 1.0579 1.0883 1.0895 1.0687 1.0909 1.0884 1.0904 1.0905 1.0882 1.1059 1.0997 1.0858 1.0899 1.0884 1.0890 1.0941 1.0964 1.1003 1.0974 1.0655 0.0000 0.0003 0.0007 0.0009 0.0012 0.0020 0.0052 0.0076 0.0123 0.0250 0.0236 0.0287 0.0370 0.0383 0.0335 0.0739 0.0671 0.0776 0.1167 0.1576 0.1156 0.0812 0.2180 0.1254 0.2365 0.2776 0.1742 0.2310 0.1625 0.5328 0.6426 0.2087 0.2949 0.3483 0.3304 0.2309 0.2058 0.5538 0.4011 0.4280 0.4056 0.5178 0.6817 0.6574 0.4167 1.3019 1.2652 0.4765 1.6510 1.7866 1.0698 0.7407 0.9348 0.4223 1.7983 1.0764 2.1028 0.7300 1.9837 0.5272 0.5936 0.6503 0.6582 1.0353 0.9430 0.9223 0.7007 1.0996 0.9512 0.8645 0.7272 3.4270 0.7811 2.1680 1.4630 1.4228 4.3016 1.4225 1.3210 1.3874 1.1727 1.4392 1.2694 1.5389 1.6490 0.9783 1.7914 1.3119 1.1631 2.0574 1.4765 2.1282 1.1160 0.8672 1.1582 1.0079 1.2123 1.9247 1.4228 1.8471 1.5832 1.3668 1.2125 1.4488 1.1009 1.4207 1.4400 1.2610 1.2930 1.3413 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0.4120 2.8744 4.8309 4.0008 7.7239 11.6344 14.7990 16.4745 10.2669 29.2689 6.0515 75.4423 87.6692 5.8788 17.5597 3.9422 1.7792 22.3038 83.1617 68.5522 175.4231 56.2068 38.3995 34.3477 7.3851 52.6505 83.1459 1.4934 13.6204 13.9977 77.9816 8.9961 6.4307 2.6696 62.2082 7.5152 1.5320 5.4111 21.6016 2.5198 4.4806 6.5818 17.3165 25.8114 16.1752 16.1163 40.0909 40.2612 10.3533 2.6033 27.7609 75.7432 23.6696 2.3317 26.9325 110.2114 16.6374 76.4261 52.9669 59.0023 73.3865 18.8140 46.9514 5.6294 319.2552 117.7757 70.1672 33.3246 24.3646 23.6504 6.3531 25.4536 37.2383 37.5116 55.2746 45.1219 24.2364 35.3842 42.7597 2.5797 11.3367 6.4953 0.0528 14.3320 4.5270 10.0569 4.2267 18.7483 17 9 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 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.10 0.07 0.02 0.09 0.10 0.17 -0.02 -0.04 -0.13 -0.04 0.01 -0.02 0.07 -0.05 -0.02 0.00 -0.06 -0.12 -0.01 -0.05 -0.11 0.01 -0.06 -0.11 0.00 -0.06 -0.12 0.00 -0.06 -0.12 -0.01 -0.05 -0.12 0.00 -0.06 -0.13 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