Gaussian 09 GINC-KIMIK2021 CBGUSER 000249705 EM64L-G09RevD.01 3-Feb-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 307.2106031999998 0 1 AuxInfo=1/0/N:24,17,20,18,14,15,13,22,19,10,21,16,23,11,5,7,12,6,9,8,1,3,4,2/CRV:8.3,11.3,12.3,13.3,22.1,23.1/rA:51FOO1O1CCCCCCCCCCCC3CCCCC3C3C3CHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s1s7;s8;s6;s6;s2s8s10;s5;s7;s11s13;s9;s6;s14s16;s9;s9;s3s11;s16;s4s19s22;s21;s5;s7;s10;s10;s11;s12;s13;s13;s14;s14;s15;s15;s17;s17;s17;s18;s18;s19;s19;s20;s20;s20;s22;s2;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-5652.inp" -scrdir="/scratch/" chk=000249705.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 000249705 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 19 16 16 16 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 18.9984033 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 2 2 3 4 5 5 5 5 6 6 6 7 7 7 8 8 9 9 9 10 10 10 11 11 11 12 13 13 13 14 14 14 15 15 16 16 17 17 17 18 18 19 19 19 20 20 20 21 22 22 24 24 24 8 12 48 21 23 6 7 13 25 10 11 17 8 14 26 9 12 16 19 20 12 27 28 15 21 29 30 15 31 32 18 33 34 35 36 18 22 37 38 39 40 41 23 42 43 44 45 46 24 23 47 49 50 51 1.3811 1.4268 0.9912 1.2104 1.2049 1.5616 1.5334 1.5378 1.1226 1.5378 1.5642 1.5362 1.5604 1.5407 1.1182 1.5609 1.5668 1.5433 1.5521 1.5307 1.5412 1.108 1.1103 1.5526 1.5219 1.1147 1.121 1.5462 1.1012 1.1026 1.5367 1.1073 1.1092 1.1081 1.1013 1.4869 1.3418 1.0969 1.0999 1.0992 1.1115 1.1103 1.5296 1.1033 1.1048 1.1026 1.0975 1.0942 1.5036 1.4874 1.0762 1.0982 1.0991 1.1007 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A108 A109 12 6 6 6 7 7 13 5 5 5 10 10 11 5 5 5 8 8 14 1 1 1 7 7 9 8 8 8 16 16 19 6 6 6 12 12 27 6 6 6 15 15 21 2 2 2 8 8 10 5 5 5 15 15 31 7 7 7 18 18 33 11 11 11 13 13 35 9 9 18 6 6 6 37 37 38 14 14 14 16 16 40 9 9 9 23 23 42 9 9 9 44 44 45 3 3 11 16 16 23 4 4 19 21 21 21 49 49 50 2 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 24 24 24 48 7 13 25 13 25 25 10 11 17 11 17 17 8 14 26 14 26 26 7 9 12 9 12 12 16 19 20 19 20 20 12 27 28 27 28 28 15 21 29 21 29 29 8 10 30 10 30 30 15 31 32 31 32 32 18 33 34 33 34 34 13 35 36 35 36 36 18 22 22 37 38 39 38 39 39 16 40 41 40 41 41 23 42 43 42 43 43 44 45 46 45 46 46 11 24 24 23 47 47 19 22 22 49 50 51 50 51 51 111.0275 111.4147 103.7344 107.9641 119.2089 107.7264 106.2375 107.8641 100.5943 113.4419 114.8845 110.7715 109.0076 108.5622 110.9068 109.7864 111.6748 107.6204 108.2266 107.1302 105.8813 103.3529 110.5501 114.5404 114.4669 107.7557 113.7492 112.3175 103.3894 108.8242 110.289 113.0191 110.146 110.3646 108.9996 108.5822 105.4338 104.2904 113.337 109.3226 112.4372 109.1095 108.2343 111.7481 110.244 100.8909 114.0873 109.2145 109.8433 104.0694 111.8786 111.8156 111.6116 111.1438 106.4403 112.8299 109.3444 110.1914 109.3404 109.3054 105.5698 107.4387 110.4726 110.4976 110.9308 111.3633 106.1773 118.3439 112.526 129.1232 111.8112 112.2681 111.4466 107.5202 106.5675 106.9035 110.6637 110.4231 109.6332 109.5165 111.1065 105.3759 105.6925 113.8105 112.4517 109.941 110.5891 104.4383 110.7918 111.1147 112.5186 106.9083 107.809 107.4512 122.7752 121.5888 115.6293 110.5606 128.887 120.5413 125.0218 127.409 107.5691 111.2394 112.5131 111.0577 107.4046 106.6148 107.7344 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 D154 D155 D156 D157 D158 D159 D160 D161 D162 D163 D164 D165 D166 D167 D168 D169 D170 D171 D172 D173 D174 D175 D176 D177 D178 D179 D180 D181 D182 D183 D184 D185 48 48 48 7 7 7 13 13 13 25 25 25 6 6 6 13 13 13 25 25 25 6 6 6 7 7 7 25 25 25 5 5 5 11 11 11 17 17 17 5 5 5 10 10 10 17 17 17 5 5 5 10 10 10 11 11 11 5 5 5 14 14 14 26 26 26 5 5 5 8 8 8 26 26 26 1 1 1 7 7 7 12 12 12 1 1 1 7 7 7 9 9 9 8 8 19 19 20 20 8 8 8 16 16 16 20 20 20 8 8 8 16 16 16 19 19 19 6 6 6 27 27 27 28 28 28 6 6 6 21 21 21 29 29 29 6 6 15 15 29 29 5 5 5 31 31 31 32 32 32 7 7 7 33 33 33 34 34 34 9 9 9 22 22 22 9 9 18 18 9 9 42 42 43 43 3 3 3 11 11 11 16 16 47 47 2 2 2 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 16 16 16 16 16 16 16 16 16 16 19 19 19 19 19 19 21 21 21 21 21 21 22 22 22 22 12 12 12 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 13 13 13 13 13 13 13 13 13 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 17 17 17 17 17 17 17 17 17 8 8 8 8 8 8 8 8 8 14 14 14 14 14 14 14 14 14 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 12 12 12 16 16 16 16 16 16 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 20 12 12 12 12 12 12 12 12 12 15 15 15 15 15 15 15 15 15 21 21 21 21 21 21 15 15 15 15 15 15 15 15 15 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 22 22 22 22 23 23 23 23 23 23 24 24 24 24 24 24 23 23 23 23 8 10 30 10 11 17 10 11 17 10 11 17 8 14 26 8 14 26 8 14 26 15 31 32 15 31 32 15 31 32 12 27 28 12 27 28 12 27 28 15 21 29 15 21 29 15 21 29 37 38 39 37 38 39 37 38 39 1 9 12 1 9 12 1 9 12 18 33 34 18 33 34 18 33 34 16 19 20 16 19 20 16 19 20 2 10 30 2 10 30 2 10 30 18 22 18 22 18 22 23 42 43 23 42 43 23 42 43 44 45 46 44 45 46 44 45 46 2 8 30 2 8 30 2 8 30 13 35 36 13 35 36 13 35 36 3 24 3 24 3 24 11 35 36 11 35 36 11 35 36 16 40 41 16 40 41 16 40 41 14 40 41 14 40 41 23 47 23 47 4 22 4 22 4 22 49 50 51 49 50 51 4 19 4 19 71.7256 -56.2596 -172.3248 -65.0658 174.2666 58.019 165.4795 44.812 -71.4357 53.0315 -67.6361 176.1163 61.0839 -175.8683 -56.3137 -178.1559 -55.108 64.4466 -57.1563 65.8915 -174.5538 -35.3125 -155.9638 84.745 -159.8721 79.4767 -39.8145 78.3826 -42.2686 -161.5599 55.9054 -66.2789 177.7102 167.1554 44.971 -71.0398 -68.7942 169.0215 53.0106 -36.7363 -159.3412 79.8347 -152.2534 85.1416 -35.6824 82.768 -39.8369 -160.6609 -179.6501 -58.7021 61.1937 -58.1791 62.7689 -177.3353 69.1688 -169.8832 -49.9874 64.8381 179.758 -49.1403 -57.7457 57.1743 -171.724 -176.3901 -61.4701 69.6315 -175.245 62.8429 -52.7648 -54.0122 -175.9243 68.468 64.2705 -57.6416 -173.2493 61.5993 -52.3883 -178.554 -54.1033 -168.0908 65.7434 174.7567 60.7692 -65.3966 160.5512 -73.5462 49.7913 -83.2706 42.632 165.9695 45.9057 171.8083 -64.8541 53.8964 -125.2374 174.6213 -4.5125 -68.1378 112.7284 121.5661 0.8231 -117.6815 5.0008 -115.7422 125.7532 -111.2067 128.0503 9.5457 70.0729 -171.234 -50.6958 -170.7037 -52.0107 68.5275 -57.9441 60.7489 -178.7128 80.5422 -46.1464 -169.1427 -156.6338 76.6776 -46.3187 -42.2595 -168.9481 68.0556 15.9606 -105.1686 137.6336 139.1528 18.0236 -99.1743 -100.7585 138.1123 20.9145 105.8536 -75.0679 -12.1157 166.9628 -132.7097 46.3688 11.8354 132.6763 -109.2951 132.6658 -106.4934 11.5352 -108.6748 12.1661 130.1947 48.9713 -72.4569 171.8702 170.8856 49.4575 -66.2154 -74.0039 164.568 48.8951 -51.0647 70.8969 -173.1039 127.9039 -110.1345 5.8647 2.0253 -179.2014 -176.992 1.7814 175.9505 -4.1355 -60.8184 119.0956 53.9927 -126.0934 104.8151 -134.6219 -13.7638 -74.2753 46.2877 167.1457 -178.6653 1.4234 2.4434 -177.4679 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 306 306 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 51 51 51 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= 19701 NPrTT= 99375 LenC2= 17624 LenP2D= 56269. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 294 RedAO= T EigKep= 7.20D-04 NBF= 294 NBsUse= 294 1.00D-06 EigRej= -1.00D+00 NBFU= 294 Using GEDIIS/GDIIS optimizer. local minimum Step number 16 out of a maximum of 306 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00073 0.00173 0.00255 0.00297 0.00368 0.00448 0.00470 0.00482 0.00737 0.00774 0.00894 0.00932 0.01302 0.01554 0.01762 0.01904 0.02191 0.02407 0.02607 0.02835 0.02888 0.03470 0.03588 0.03845 0.03968 0.04224 0.04328 0.04439 0.04464 0.04596 0.04700 0.04756 0.04876 0.04923 0.04953 0.05088 0.05199 0.05298 0.05354 0.05426 0.05465 0.05535 0.05598 0.05658 0.05749 0.05789 0.05926 0.06022 0.06730 0.06828 0.07026 0.07177 0.07329 0.07444 0.07475 0.07608 0.08166 0.08342 0.08348 0.08393 0.08419 0.08872 0.09121 0.09291 0.09477 0.10021 0.11443 0.11788 0.12001 0.13765 0.14501 0.15305 0.15473 0.15842 0.15907 0.15965 0.15995 0.16007 0.16022 0.16052 0.16095 0.16307 0.16377 0.16440 0.17069 0.17484 0.19375 0.19755 0.21079 0.21961 0.23236 0.23503 0.24726 0.24919 0.25041 0.25711 0.25998 0.26204 0.26469 0.26687 0.26969 0.27618 0.27874 0.28097 0.28339 0.28518 0.28876 0.28967 0.29363 0.30058 0.30849 0.31384 0.31513 0.31743 0.31898 0.32053 0.32185 0.32426 0.32452 0.32573 0.32660 0.32685 0.32764 0.32829 0.32843 0.32901 0.33152 0.33314 0.33459 0.33542 0.33558 0.33599 0.33744 0.33809 0.33906 0.33921 0.33978 0.34234 0.34347 0.35519 0.36479 0.40127 0.42323 0.49772 0.54188 0.89801 1.01015 RFO step: Lambda=-5.60756795D-08. 1 2 0.00068100 0.00000032 0.00000025 0.00000008 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 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 A108 A109 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 D154 D155 D156 D157 D158 D159 D160 D161 D162 D163 D164 D165 D166 D167 D168 D169 D170 D171 D172 D173 D174 D175 D176 D177 D178 D179 D180 D181 D182 D183 D184 D185 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0.00012 -0.00001 0.00001 0.00000 0.00002 0.00005 -0.00001 0.00016 0.00003 0.00001 0.00002 0.00003 0.00002 0.00008 0.00002 0.00003 0.00018 -0.00021 -0.00013 0.00008 -0.00003 0.00007 -0.00012 0.00000 0.00001 -0.00002 -0.00004 0.00024 -0.00001 -0.00016 0.00000 0.00012 -0.00007 0.00029 -0.00005 -0.00016 -0.00004 -0.00013 -0.00015 0.00007 0.00006 0.00003 0.00013 -0.00009 -0.00001 -0.00015 0.00001 0.00015 0.00010 -0.00014 -0.00022 -0.00006 0.00013 -0.00001 0.00027 -0.00030 0.00010 0.00012 -0.00008 0.00013 0.00007 -0.00004 -0.00008 0.00010 -0.00003 -0.00001 0.00005 -0.00001 -0.00002 0.00001 0.00005 -0.00002 -0.00002 0.00002 -0.00007 0.00006 -0.00009 0.00009 -0.00001 -0.00003 0.00004 0.00000 0.00007 -0.00009 -0.00004 0.00015 -0.00013 0.00004 -0.00015 -0.00003 0.00002 0.00008 0.00004 0.00003 0.00005 0.00002 0.00002 -0.00003 -0.00009 0.00003 0.00015 -0.00004 0.00001 0.00009 -0.00026 0.00005 0.00000 0.00014 -0.00014 0.00003 0.00008 -0.00012 0.00007 -0.00001 -0.00005 -0.00004 -0.00004 0.00013 0.00005 -0.00004 -0.00006 0.00198 0.00226 0.00206 0.00034 0.00046 0.00044 0.00002 0.00015 0.00012 0.00014 0.00027 0.00024 -0.00011 -0.00017 -0.00004 0.00016 0.00010 0.00023 -0.00006 -0.00011 0.00001 0.00012 0.00022 0.00013 -0.00015 -0.00005 -0.00013 0.00011 0.00021 0.00013 -0.00004 0.00000 -0.00002 -0.00010 -0.00005 -0.00008 -0.00019 -0.00014 -0.00016 -0.00032 -0.00024 -0.00042 -0.00034 -0.00026 -0.00044 -0.00025 -0.00018 -0.00035 0.00007 0.00025 0.00020 0.00022 0.00040 0.00035 0.00007 0.00024 0.00020 -0.00001 -0.00005 -0.00036 0.00006 0.00003 -0.00029 0.00017 0.00013 -0.00018 0.00000 -0.00005 -0.00003 -0.00007 -0.00012 -0.00009 -0.00027 -0.00032 -0.00030 -0.00007 0.00002 -0.00008 -0.00015 -0.00006 -0.00016 0.00022 0.00031 0.00021 0.00063 0.00044 0.00055 0.00088 0.00069 0.00080 0.00055 0.00036 0.00048 0.00040 0.00069 0.00019 0.00049 0.00038 0.00067 -0.00072 -0.00072 -0.00079 -0.00053 -0.00053 -0.00060 -0.00065 -0.00064 -0.00072 0.00015 0.00033 0.00037 0.00005 0.00023 0.00027 0.00020 0.00038 0.00042 -0.00084 -0.00045 -0.00060 -0.00090 -0.00050 -0.00065 -0.00070 -0.00030 -0.00046 0.00039 0.00053 0.00054 0.00010 0.00023 0.00025 0.00053 0.00067 0.00069 -0.00045 -0.00050 -0.00020 -0.00025 -0.00047 -0.00052 -0.00035 -0.00047 -0.00048 -0.00047 -0.00060 -0.00061 -0.00044 -0.00056 -0.00058 0.00020 0.00020 0.00017 0.00020 0.00021 0.00017 0.00021 0.00021 0.00018 -0.00041 -0.00049 -0.00037 -0.00076 -0.00084 -0.00072 -0.00023 -0.00007 0.00010 0.00027 0.00034 0.00044 0.00037 0.00047 0.00034 0.00043 -0.00036 -0.00035 -0.00037 -0.00031 -0.00030 -0.00032 -0.00004 -0.00014 -0.00020 -0.00030 2.85199 2.78492 1.86795 2.38565 2.38407 2.95320 2.92191 2.92154 2.10013 2.92879 2.99883 2.94228 2.94417 2.93637 2.09749 2.95831 2.96340 2.91637 2.94418 2.95276 2.93114 2.09181 2.09280 2.96062 2.89408 2.09503 2.08608 2.96081 2.08574 2.09203 2.93541 2.08895 2.09041 2.08561 2.08679 2.83994 2.58051 2.09182 2.09202 2.08390 2.09852 2.08718 2.91766 2.08821 2.08350 2.07788 2.08819 2.08825 2.87804 2.79901 2.06512 2.09389 2.08909 2.08075 1.91470 1.98972 1.81174 1.84720 2.08366 1.84643 1.87006 1.88340 1.72629 1.96488 2.00363 1.96637 1.90674 1.90786 1.92631 1.91864 1.94208 1.87690 1.89133 1.82399 1.82496 1.76255 1.97681 2.01501 2.02139 1.89378 1.98256 1.96909 1.80014 1.88426 1.92357 1.97678 1.89861 1.95588 1.87994 1.87131 1.87741 1.80950 1.99187 1.85885 1.98797 1.92383 1.88716 1.97698 1.95222 1.80774 1.96675 1.85320 1.89518 1.80713 1.96271 1.93408 1.95292 1.93696 1.87130 1.98170 1.90183 1.89163 1.90880 1.90239 1.87449 1.86188 1.91302 1.92083 1.95161 1.94435 1.87255 2.07084 1.95812 2.25394 1.93831 1.96359 1.94810 1.90029 1.84773 1.86042 1.92638 1.89864 1.92668 1.90582 1.93939 1.86541 1.84073 1.94876 1.98130 1.86931 1.93868 1.88245 1.92594 1.89546 1.96173 1.91248 1.88848 1.87887 2.12301 2.11636 2.04382 1.92866 2.21129 2.14321 2.19149 2.21885 1.87274 1.90899 1.94211 1.92935 1.86030 1.89918 1.92217 1.60838 -0.63736 -2.67506 -1.05540 3.13702 1.12552 2.93282 0.84206 -1.16944 0.96653 -1.12423 -3.13573 0.97456 3.11604 -1.08182 3.12835 -1.01335 1.07197 -1.04782 1.09366 -3.10420 -0.64318 -2.75446 1.43460 -2.88157 1.29033 -0.80379 1.30652 -0.80477 -2.89889 0.97724 -1.11252 3.09711 2.88288 0.79313 -1.28043 -1.20280 2.99063 0.91707 -0.71186 -2.88418 1.31814 -2.71098 1.39988 -0.68099 1.34415 -0.82817 -2.90904 -2.90482 -0.76973 1.32087 -0.77001 1.36508 -2.82750 1.47882 -2.66928 -0.57867 1.09349 3.06920 -0.82546 -1.03855 0.93716 -2.95750 -3.10731 -1.13160 1.25692 -3.03511 1.11606 -0.91863 -0.91378 -3.04580 1.20269 1.14630 -0.98572 -3.02041 1.08703 -0.90378 -3.10912 -0.88809 -2.87890 1.19895 3.00945 1.01864 -1.18670 2.88017 -1.16477 0.90782 -1.44782 0.79043 2.86301 0.92125 -3.12369 -1.05111 0.89511 -2.26958 3.00287 -0.16182 -1.24427 1.87422 2.24738 0.22301 -1.90949 0.20127 -1.82310 2.32760 -1.80669 2.45213 0.31963 1.11714 -3.06945 -0.99256 -3.07351 -0.97692 1.09997 -1.11939 0.97721 3.05410 1.38379 -0.86733 -2.91524 -2.79899 1.23306 -0.81485 -0.78293 -3.03406 1.20122 0.33945 -1.77657 2.45116 2.51430 0.39827 -1.65719 -1.64424 2.52292 0.46746 1.52555 -1.61468 -0.54803 2.59493 -2.69285 0.45011 0.17875 2.27004 -1.91787 2.29664 -1.89526 0.20001 -1.89704 0.19425 2.28952 0.86308 -1.22760 3.01395 2.99123 0.90055 -1.14109 -1.24736 2.94515 0.90351 -0.88562 1.20072 -3.02907 2.28356 -1.91329 0.14010 0.04964 -3.08560 -3.11809 0.02985 2.97291 -0.18345 -1.23226 1.89456 0.81926 -2.33710 1.90614 -2.32634 -0.18468 -1.23681 0.81389 2.95556 -3.06911 0.08755 0.06643 -3.06010 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000092 0.000009 0.004042 0.000681 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.228362e-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 1 2 2 3 4 5 5 5 5 6 6 6 7 7 7 8 8 9 9 9 10 10 10 11 11 11 12 13 13 13 14 14 14 15 15 16 16 17 17 17 18 18 19 19 19 20 20 20 21 22 22 24 24 24 8 12 48 21 23 6 7 13 25 10 11 17 8 14 26 9 12 16 19 20 12 27 28 15 21 29 30 15 31 32 18 33 34 35 36 18 22 37 38 39 40 41 23 42 43 44 45 46 24 23 47 49 50 51 1.5092 1.4737 0.9885 1.2624 1.2617 1.5628 1.5462 1.546 1.1114 1.5498 1.5868 1.557 1.558 1.5539 1.11 1.5654 1.5682 1.5433 1.558 1.5626 1.5511 1.1069 1.1075 1.5667 1.5315 1.1087 1.1039 1.5667 1.1037 1.1071 1.5533 1.1054 1.1062 1.1037 1.1043 1.5028 1.3656 1.1069 1.1071 1.1027 1.1105 1.1045 1.5439 1.105 1.1025 1.0996 1.105 1.105 1.523 1.4811 1.0928 1.108 1.1055 1.1011 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 A105 A106 A107 A108 A109 12 6 6 6 7 7 13 5 5 5 10 10 11 5 5 5 8 8 14 1 1 1 7 7 9 8 8 8 16 16 19 6 6 6 12 12 27 6 6 6 15 15 21 2 2 2 8 8 10 5 5 5 15 15 31 7 7 7 18 18 33 11 11 11 13 13 35 9 9 18 6 6 6 37 37 38 14 14 14 16 16 40 9 9 9 23 23 42 9 9 9 44 44 45 3 3 11 16 16 23 4 4 19 21 21 21 49 49 50 2 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 24 24 24 48 7 13 25 13 25 25 10 11 17 11 17 17 8 14 26 14 26 26 7 9 12 9 12 12 16 19 20 19 20 20 12 27 28 27 28 28 15 21 29 21 29 29 8 10 30 10 30 30 15 31 32 31 32 32 18 33 34 33 34 34 13 35 36 35 36 36 18 22 22 37 38 39 38 39 39 16 40 41 40 41 41 23 42 43 42 43 43 44 45 46 45 46 46 11 24 24 23 47 47 19 22 22 49 50 51 50 51 51 109.7034 113.9981 103.8039 105.8351 119.3745 105.8047 107.1537 107.9066 98.9114 112.5752 114.8062 112.6646 109.2472 109.3139 110.3719 109.9164 111.2737 107.5481 108.3648 104.5001 104.5668 100.9699 113.2657 115.4608 115.8198 108.5131 113.601 112.8167 103.1366 107.9585 110.2055 113.2662 108.7825 112.0727 107.7121 107.2094 107.5622 103.6849 114.138 106.5077 113.8953 110.2281 108.1107 113.2896 111.848 103.5686 112.6913 106.173 108.582 103.5428 112.4595 110.8086 111.8955 110.9806 107.2147 113.5437 108.9678 108.3822 109.3631 108.9999 107.4015 106.6769 109.6123 110.0521 111.8243 111.3976 107.2897 118.6521 112.1899 129.1415 111.0529 112.5106 111.6198 108.8701 105.8745 106.5922 110.3818 108.786 110.3895 109.1909 111.1164 106.8782 105.4635 111.6547 113.5189 107.1052 111.0837 107.8545 110.3394 108.6042 112.3984 109.5721 108.2168 107.6486 121.6396 121.2505 117.1099 110.5024 126.6931 122.8035 125.559 127.1316 107.3032 109.3796 111.2773 110.5362 106.5845 108.8169 110.1356 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 D154 D155 D156 D157 D158 D159 D160 D161 D162 D163 D164 D165 D166 D167 D168 D169 D170 D171 D172 D173 D174 D175 D176 D177 D178 D179 D180 D181 D182 D183 D184 48 48 48 7 7 7 13 13 13 25 25 25 6 6 6 13 13 13 25 25 25 6 6 6 7 7 7 25 25 25 5 5 5 11 11 11 17 17 17 5 5 5 10 10 10 17 17 17 5 5 5 10 10 10 11 11 11 5 5 5 14 14 14 26 26 26 5 5 5 8 8 8 26 26 26 1 1 1 7 7 7 12 12 12 1 1 1 7 7 7 9 9 9 8 8 19 19 20 20 8 8 8 16 16 16 20 20 20 8 8 8 16 16 16 19 19 19 6 6 6 27 27 27 28 28 28 6 6 6 21 21 21 29 29 29 6 6 15 15 29 29 5 5 5 31 31 31 32 32 32 7 7 7 33 33 33 34 34 34 9 9 9 22 22 22 9 9 18 18 9 9 42 42 43 43 3 3 3 11 11 11 16 16 47 2 2 2 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 16 16 16 16 16 16 16 16 16 16 19 19 19 19 19 19 21 21 21 21 21 21 22 22 22 12 12 12 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 13 13 13 13 13 13 13 13 13 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 17 17 17 17 17 17 17 17 17 8 8 8 8 8 8 8 8 8 14 14 14 14 14 14 14 14 14 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 12 12 12 16 16 16 16 16 16 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 20 12 12 12 12 12 12 12 12 12 15 15 15 15 15 15 15 15 15 21 21 21 21 21 21 15 15 15 15 15 15 15 15 15 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 22 22 22 22 23 23 23 23 23 23 24 24 24 24 24 24 23 23 23 8 10 30 10 11 17 10 11 17 10 11 17 8 14 26 8 14 26 8 14 26 15 31 32 15 31 32 15 31 32 12 27 28 12 27 28 12 27 28 15 21 29 15 21 29 15 21 29 37 38 39 37 38 39 37 38 39 1 9 12 1 9 12 1 9 12 18 33 34 18 33 34 18 33 34 16 19 20 16 19 20 16 19 20 2 10 30 2 10 30 2 10 30 18 22 18 22 18 22 23 42 43 23 42 43 23 42 43 44 45 46 44 45 46 44 45 46 2 8 30 2 8 30 2 8 30 13 35 36 13 35 36 13 35 36 3 24 3 24 3 24 11 35 36 11 35 36 11 35 36 16 40 41 16 40 41 16 40 41 14 40 41 14 40 41 23 47 23 47 4 22 4 22 4 22 49 50 51 49 50 51 4 19 4 92.0402 -36.6475 -153.3875 -60.4893 179.7117 64.4629 168.0369 48.2378 -67.011 55.3699 -64.4292 -179.678 55.8448 178.5457 -61.9815 179.2323 -58.0668 61.406 -60.0321 62.6688 -177.8583 -36.8583 -157.8314 82.1889 -165.0933 73.9336 -46.0461 74.8514 -46.1217 -166.1014 55.994 -63.7429 177.4524 165.1829 45.446 -73.3587 -68.9048 171.3583 52.5536 -40.7686 -165.2377 75.5475 -155.3086 80.2223 -38.9926 77.0284 -47.4408 -166.6556 -166.4377 -44.1166 75.6687 -44.1307 78.1904 -162.0243 84.7265 -152.9524 -33.1671 62.6528 175.8547 -47.2749 -59.5084 53.6936 -169.436 -178.0456 -64.8437 72.0267 -173.8986 63.9485 -52.6321 -52.3519 -174.5049 68.9145 65.6936 -56.4594 -173.04 62.286 -51.7841 -178.1345 -50.8756 -164.9457 68.7039 172.4159 58.3458 -68.0046 164.9858 -66.7612 51.9825 -83.0043 45.2488 163.9924 52.752 -178.995 -60.2513 51.2634 -130.077 172.041 -9.2993 -71.3129 107.3467 128.8066 12.8186 -109.36 11.5625 -104.4255 133.3959 -103.4787 140.5334 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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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 307.2106031999998 AuxInfo=1/0/N:24,17,20,18,14,15,13,22,19,10,21,16,23,11,5,7,12,6,9,8,1,3,4,2/CRV:8.3,11.3,12.3,13.3,22.1,23.1/rA:51FOO1O1CCCCCCCCCCCC3CCCCC3C3C3CHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s1s7;s8;s6;s6;s2s8s10;s5;s7;s11s13;s9;s6;s14s16;s9;s9;s3s11;s16;s4s19s22;s21;s5;s7;s10;s10;s11;s12;s13;s13;s14;s14;s15;s15;s17;s17;s17;s18;s18;s19;s19;s20;s20;s20;s22;s2;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5812036 0.1483672 0.1342988 -9.99067 -9.97229 -9.96617 -9.93439 -9.92925 -9.92798 -9.92240 -9.91632 -9.91438 -9.91348 -9.91116 -9.90937 -9.90889 -9.90181 -9.89951 -9.89717 -9.89514 -9.89359 -9.88742 -1.11684 -0.98955 -0.96645 -0.95791 -0.81134 -0.79993 -0.74699 -0.72624 -0.71157 -0.69952 -0.67980 -0.67489 -0.64333 -0.64113 -0.63022 -0.60082 -0.58003 -0.55726 -0.54248 -0.53258 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0.00836 0.01085 0.00211 -0.00040 0.02020 0.01140 -0.00290 -0.00239 -0.03703 -0.00128 -0.00854 -0.04255 -0.00619 -0.02355 -0.00881 -0.23852 0.07211 -0.03582 0.33460 -0.01678 0.16329 0.47820 -0.42139 0.29190 -0.05245 0.31793 -0.47892 -0.37767 0.09274 -0.05394 0.12223 0.11563 0.03300 0.13111 0.62755 0.15968 0.42878 -0.05727 0.95901 0.30517 0.43128 -0.25938 -0.49428 -0.01237 -0.93777 0.12514 0.55476 0.09045 0.13509 -0.07688 0.23167 0.43575 0.46934 -0.15864 0.21318 0.27333 -0.29770 -0.04721 0.00560 0.11956 -0.08642 -0.23282 -0.21655 -0.17410 0.06540 0.02803 -0.04096 -0.00653 0.14008 0.35546 0.27305 -0.49600 -0.29225 0.03618 0.20565 0.18608 -0.17533 -0.26030 -0.08423 0.04947 0.13742 0.08433 0.17157 0.22261 -0.03336 0.26877 -0.01039 0.30311 0.14959 -0.32406 -0.64784 -0.26866 -0.54756 -0.49091 -0.19778 0.48248 -0.10401 -0.52218 0.83693 -0.12074 -0.41117 -0.25261 0.22822 -0.49208 -0.32947 -0.05425 -0.27852 -0.00367 0.02537 0.13234 -0.32911 -0.24498 0.39289 -0.28008 -0.09020 -0.14703 0.03566 0.23416 0.38496 0.20412 -0.02665 0.05348 -0.24073 0.18154 -0.04661 0.01690 -0.29447 -0.16502 0.33264 -0.10216 -0.15817 0.24636 0.42148 -0.58495 -0.39711 -1.07077 -0.41358 -0.12710 -0.06348 -0.00535 0.32216 -0.24224 0.76299 -0.26630 0.15512 -0.12803 0.27184 -0.07154 -0.23222 0.43664 0.38947 0.37517 -1.27687 0.53002 -0.97576 0.36567 -0.10360 -0.28371 0.48587 1.17955 -0.18048 -0.61389 -0.56397 0.46490 0.04018 0.26234 0.08629 -0.26337 -0.08410 -0.40224 -0.10167 0.05179 -0.13056 -0.47594 -0.61459 -0.25879 0.13055 -0.15913 -0.22101 0.31584 0.13120 -0.02426 -0.39027 -0.08781 -0.17480 0.09153 0.02161 -0.16637 -0.01029 0.00501 -0.03970 -0.02483 -0.00931 -0.01770 -0.03419 -0.00427 -0.05218 0.04349 -0.07464 -0.08312 0.00695 0.02433 0.02896 -0.02143 -0.06177 0.02048 -0.02547 -0.01579 -0.01544 -0.00209 -0.01899 -0.01235 0.00423 -0.00057 1 F 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 46 H 1S 2S 47 H 1S 2S 48 H 1S 2S 49 H 1S 2S 50 H 1S 2S 51 H 1S 2S 1 -3.4957 2.2435 1.0502 4.2844 -188.9016 -140.6835 -142.1139 17.7271 18.0948 0.9131 -31.6686 16.5495 15.1191 17.7271 18.0948 0.9131 -45.6240 14.2035 -4.9881 -4.9710 27.2233 1.0179 -13.5803 -0.5326 -12.3030 -13.4809 -10219.4938 -1854.1696 -818.2120 552.8766 487.1548 49.5181 20.0112 -26.8622 -2.8599 -1614.4657 -1521.9077 -440.5350 -80.7768 -5.3729 14.3412 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 307.2106031999998 AuxInfo=1/0/N:24,17,20,18,14,15,13,22,19,10,21,16,23,11,5,7,12,6,9,8,1,3,4,2/CRV:8.3,11.3,12.3,13.3,22.1,23.1/rA:51FOO1O1CCCCCCCCCCCC3CCCCC3C3C3CHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s1s7;s8;s6;s6;s2s8s10;s5;s7;s11s13;s9;s6;s14s16;s9;s9;s3s11;s16;s4s19s22;s21;s5;s7;s10;s10;s11;s12;s13;s13;s14;s14;s15;s15;s17;s17;s17;s18;s18;s19;s19;s20;s20;s20;s22;s2;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5571791 0.1432189 0.1313240 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= 280 283 283 283 283 MxSgAt= 51 MxSgA2= 51. 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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= 19701 NPrTT= 99375 LenC2= 17544 LenP2D= 55781. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 294 RedAO= T EigKep= 7.07D-04 NBF= 294 NBsUse= 294 1.00D-06 EigRej= -1.00D+00 NBFU= 294 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 282 283 284 284 284 MxSgAt= 51 MxSgA2= 51. 1 Closed 1 0 1 -1101.88567935496 -1102.06924816338 -0.183568808416 -1102.26582784607 -0.196579682697 -1099.31863993513 2.947187910938 -1101.99116917955 -2.672529244414 -1102.36893538553 -0.377766205983 -1102.39686402999 -0.027928644462 -1102.40074642567 -0.003882395677 -1102.40111758829 -0.000371162625 -1102.40112651536 -0.000008927069 -1102.40171998681 -0.000593471452 -1102.40172763203 -0.000007645218 -1102.40172525017 0.000002381859 -1102.40172882494 -0.000003574766 -1102.40172890982 -0.000000084885 -1102.40172891501 -0.000000005185 -1102.40172891574 -0.000000000729 -1102.40172891578 -0.000000000045 -1102.40172891580 -0.000000000016 -1102.40172892 19 1.098183531710e+03 -7.229788963021e+03 2.700823676392e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 281488 IEndB= 281488 NGot= 939524096 MDV= 939345979 LenX= 939345979 LenY= 939259102 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. -1.37530907e+00 8.82646343e-01 4.13197830e-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 9 8 8 8 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 0.010658030 0.010832552 -0.065475608 -0.003625899 -0.017956372 0.028570115 -0.050610055 0.032733667 0.045904733 0.070414760 -0.034511060 -0.033825047 -0.002611231 -0.000659699 -0.000479642 0.003721800 -0.003486257 -0.011974989 -0.003892374 -0.000013743 0.002508358 -0.007672723 -0.008434172 0.048032204 0.003452704 -0.002895945 -0.002008711 -0.002796111 -0.004593885 -0.011148855 -0.001194027 0.008713120 -0.005516048 0.003144423 -0.005382647 -0.009170592 0.004466387 0.006025196 -0.000207221 -0.003193141 0.006296692 -0.001310083 -0.008555309 0.006939264 0.001812610 -0.014309256 -0.002019696 0.004967612 -0.003407516 0.006505409 0.005421839 0.007638712 0.014071133 0.003731464 -0.007563076 -0.005722206 0.003564528 0.001646750 -0.008850161 0.013449566 0.041296026 -0.028042885 -0.042536719 0.012430360 -0.012933455 -0.007523663 -0.058832978 0.031656361 0.028240136 -0.005760554 -0.017394640 0.003313910 -0.000780695 -0.003729145 0.006708084 0.000077134 0.002874762 -0.007014865 0.000267386 0.003072625 -0.000404483 0.007438125 -0.000323418 0.001231130 0.002181236 -0.002584612 0.004285709 -0.003565892 0.012740822 -0.001557462 0.001028439 0.001837922 -0.000676989 0.000717608 -0.000515145 0.003300641 -0.000367947 -0.001440872 0.000863608 0.000065839 -0.003351643 0.000696970 0.000624787 -0.002355577 -0.002214214 -0.000396942 0.000512764 -0.001996027 -0.001746258 -0.005062049 0.000235865 -0.000988493 0.004741834 0.004757338 -0.000971555 0.002635894 0.002061489 -0.002632431 -0.001267291 -0.000442303 -0.000448354 -0.002697818 0.000627471 -0.000256226 0.003210477 -0.003223257 0.001512247 0.001778673 0.001563437 0.001144779 0.002776541 -0.001501871 0.006036767 0.003339185 0.000245256 -0.002671762 0.004805060 0.004716631 0.006445373 0.010116367 -0.001487593 0.002259782 -0.005072674 -0.002455109 0.000667712 0.001786937 -0.006467244 0.001640402 -0.000022772 -0.002178952 -0.002126764 0.001316582 0.001986844 0.070414760 0.014938989 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1102.43203966507 -1102.43204494561 -0.000005280542 -1102.43204445125 0.000000494365 -1102.43217065956 -0.000126208313 -1102.43217475187 -0.000004092304 -1102.43217043065 0.000004321213 -1102.43217645660 -0.000006025951 -1102.43217658006 -0.000000123456 -1102.43217658063 -0.000000000567 -1102.43217658077 -0.000000000142 -1102.43217658079 -0.000000000020 -1102.43217658 11 1.096934635598e+03 -7.162638224440e+03 2.668154246899e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 281488 IEndB= 281488 NGot= 939524096 MDV= 939345979 LenX= 939345979 LenY= 939259102 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 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 -24.249560 -18.774417 -18.764516 -18.739062 -9.998272 -9.995602 -9.975661 -9.971191 -9.939352 -9.937562 -9.934636 -9.927525 -9.922970 -9.918383 -9.915368 -9.915210 -9.913425 -9.909396 -9.905196 -9.904861 -9.904411 -9.903877 -9.898473 -9.893532 -1.065299 -0.959434 -0.945573 -0.932386 -0.808801 -0.796702 -0.745526 -0.727748 -0.707027 -0.698571 -0.675300 -0.672777 -0.642548 -0.639172 -0.629466 -0.601644 -0.579182 -0.555286 -0.540273 -0.530393 -0.504458 -0.487986 -0.477121 -0.474930 -0.464084 -0.452386 -0.441123 -0.432439 -0.428662 -0.422996 -0.420822 -0.415364 -0.402111 -0.396512 -0.393503 -0.386871 -0.383143 -0.379114 -0.367142 -0.365471 -0.363708 -0.356671 -0.351885 -0.349517 -0.347411 -0.345865 -0.340276 -0.329375 -0.325248 -0.323929 -0.320487 -0.313362 -0.310455 -0.306848 -0.304282 -0.300495 -0.298009 -0.295522 -0.284976 -0.282514 -0.273136 -0.269508 -0.232014 -0.231007 -0.208910 -0.187311 -0.080467 -0.076723 -0.005832 0.016524 0.032035 0.056111 0.062632 0.068661 0.072937 0.075978 0.086704 0.092036 0.097933 0.099955 0.102332 0.110058 0.111264 0.114348 0.117782 0.122842 0.126747 0.127645 0.129260 0.132420 0.135719 0.138910 0.145251 0.149923 0.152353 0.156225 0.158758 0.164221 0.170260 0.176751 0.180037 0.181004 0.186443 0.188860 0.197623 0.198756 0.201953 0.209206 0.211401 0.218592 0.219530 0.222256 0.228737 0.231244 0.236129 0.243362 0.248511 0.253188 0.259176 0.262502 0.266598 0.277984 0.285110 0.293389 0.297092 0.298857 0.308747 0.311788 0.321066 0.330488 0.337326 0.346244 0.348544 0.357470 0.359212 0.360855 0.363201 0.380005 0.384224 0.390138 0.391058 0.398056 0.403323 0.405054 0.417159 0.419875 0.432041 0.436239 0.440530 0.444981 0.452268 0.460103 0.461542 0.466204 0.472646 0.483066 0.488987 0.491992 0.510247 0.512065 0.517585 0.529320 0.536161 0.537673 0.546834 0.549323 0.567408 0.574504 0.587196 0.599127 0.606976 0.617414 0.633311 0.637998 0.657770 0.667861 0.675355 0.686841 0.728779 0.735110 0.756374 0.768308 0.781917 0.791522 0.798087 0.808330 0.820489 0.840753 0.847710 0.851269 0.869613 0.869874 0.905175 0.910455 0.926672 0.935114 0.943142 0.948789 0.958175 0.968257 0.979867 0.988629 1.003895 1.013765 1.024524 1.034645 1.038964 1.052505 1.064395 1.074330 1.081967 1.093053 1.097846 1.099939 1.112414 1.118803 1.131023 1.143188 1.146017 1.165681 1.171335 1.190946 1.196311 1.202512 1.210571 1.227710 1.235126 1.245306 1.265013 1.281089 1.286789 1.315194 1.324427 1.335490 1.358348 1.395851 1.440241 1.449143 1.480741 1.520973 1.548838 1.608119 1.690160 1.700905 1.800480 2.071438 22.366734 22.450412 22.492954 22.525893 22.573369 22.584943 22.590783 22.602770 22.615171 22.631906 22.651460 22.656371 22.666556 22.681561 22.690997 22.706942 22.723732 22.735369 22.747228 22.774253 41.529207 41.548357 41.561659 53.064178 37.167896 29.117448 29.116822 29.117222 15.956210 15.959199 15.956670 15.958305 15.959016 15.957031 15.954196 15.956115 15.956013 15.956103 15.955483 15.956054 15.957032 15.954318 15.955243 15.957304 15.952884 15.957503 15.954487 15.955557 3.630507 2.630664 2.514443 2.640621 1.434367 1.381124 1.458360 1.534129 1.438831 1.524565 1.460577 1.465687 1.492963 1.522151 1.411755 1.485821 1.463211 1.368262 1.526665 1.609144 1.387686 1.418978 1.312570 1.448423 1.411931 1.231138 1.261470 1.414054 1.217780 1.357852 1.317543 1.184783 1.248031 1.286941 1.388927 1.160730 1.477761 1.265788 1.242041 1.133999 1.428964 1.372184 1.421048 1.425422 1.610495 1.611427 1.446979 1.488853 1.593482 1.611753 1.828768 1.905364 1.879124 1.710174 1.576873 1.371357 1.749372 1.539522 1.399470 1.888801 1.612869 1.808198 1.720640 2.040141 2.301891 2.317761 1.801083 2.037563 2.356456 1.744466 1.451500 1.140655 1.151469 1.208195 1.129689 1.252996 1.161359 1.259263 1.402161 1.316436 1.211987 1.544407 1.237431 1.143795 1.194911 1.346859 1.256944 1.168116 1.395428 1.447038 1.319249 1.200647 1.272273 1.288055 1.355796 1.462561 1.323062 1.392393 1.460557 1.212539 1.463867 1.357333 1.570190 1.507600 1.382816 1.574718 1.465783 1.225955 1.470520 1.583161 1.419454 1.625335 1.208702 1.434178 1.639642 1.552557 1.537840 1.830378 1.827432 1.680410 1.545146 1.631767 1.673472 1.575599 1.863314 1.575320 1.584192 1.961423 1.776251 1.723177 1.747443 2.164743 2.030515 2.038521 2.089142 1.806954 2.099373 1.949729 1.942139 1.999571 2.417140 2.082257 2.093762 2.498512 2.095187 2.297798 2.069509 2.117076 1.952812 2.041081 2.333279 2.196516 2.478793 1.981110 2.186479 2.285634 2.114683 2.245797 1.961068 2.842741 2.222121 2.141710 1.868978 2.138245 2.257257 1.951249 2.162275 1.957001 2.098746 2.224676 2.095008 2.064903 2.067162 2.099266 2.212554 2.203316 2.524093 2.272722 2.416700 2.101459 2.378460 2.197304 2.289026 2.476335 2.583964 2.655632 2.384432 2.559856 2.672509 2.773669 2.861107 2.757976 2.867396 2.943686 2.856941 2.877024 2.896330 2.968153 2.956024 2.946871 2.976106 2.949128 3.032501 3.006359 2.840585 2.898951 2.935719 2.866227 2.904474 2.813155 2.892677 2.775064 2.712170 2.957650 2.809096 2.892695 2.845687 2.750783 2.911748 2.813445 2.967658 2.809436 2.961810 2.857315 2.952244 2.905029 2.831461 3.110274 2.819371 2.903841 2.848400 2.831730 2.964705 2.908294 2.978907 2.962199 3.029673 3.262282 3.165737 3.469664 3.186260 3.408944 5.144628 5.136475 4.861717 6.518487 57.418289 57.414580 57.411518 57.410701 57.413901 57.413115 57.406856 57.396794 57.380167 57.404283 57.402029 57.391016 57.398431 57.386567 57.385263 57.391736 57.391555 57.396736 57.396074 57.408300 105.845647 105.843340 105.843847 135.430525 1.096934635598D+03 PT15838.200S Sat Feb 3 04:59:05 2018 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 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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 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S|49 H 1S|2S|50 H 1S|2S|51 H 1S|2S 1.13090 0.86136 1.01729 0.91930 1.40512 1.41309 1.13282 0.48376 0.48446 0.32707 1.13226 0.85949 0.93982 0.90381 1.27744 1.19775 0.99569 0.44944 0.43725 0.20976 1.13245 0.85919 0.97475 0.84178 1.11754 1.28414 1.00306 0.28630 0.38199 0.28632 1.13243 0.85923 0.97529 0.82241 1.12433 1.29461 0.99299 0.25656 0.38960 0.31872 1.17432 0.81388 0.71530 0.61866 0.86665 0.85244 0.90216 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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 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 46 H 1S 2S 47 H 1S 2S 48 H 1S 2S 49 H 1S 2S 50 H 1S 2S 51 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 1 F 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S|49 H 1S|2S|50 H 1S|2S|51 H 1S|2S 1.13099 0.86132 1.02028 0.93086 1.40601 1.40657 1.09587 0.50363 0.50169 0.37858 1.13233 0.85945 0.94269 0.91754 1.18286 1.25229 1.00942 0.38587 0.48891 0.26994 1.13254 0.85913 0.97621 0.87091 1.11684 1.22651 1.02193 0.32589 0.40761 0.27711 1.13254 0.85915 0.97860 0.85184 1.09611 1.28447 0.98552 0.27775 0.40364 0.34001 1.17433 0.81388 0.71631 0.61160 0.85952 0.84986 0.90843 0.00993 0.03154 0.11397 1.17442 0.81384 0.72008 0.53239 0.83436 0.86940 0.84675 -0.00645 -0.02387 -0.11984 1.17429 0.81388 0.71581 0.64481 0.87275 0.85157 0.90625 0.06820 0.03361 0.17782 1.17469 0.81351 0.75192 0.60365 0.91421 0.91573 0.58940 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H H H H H -0.235790 -0.441299 -0.214701 -0.209622 -0.089382 0.358931 -0.258997 0.290425 0.106660 -0.611075 -0.232585 -0.211913 -0.545829 -0.447171 -0.480539 0.550049 -0.868704 -0.636783 -0.615029 -0.796284 0.167692 -0.558872 0.111923 -0.799857 0.254993 0.237208 0.235488 0.240269 0.242557 0.244267 0.218233 0.231666 0.224942 0.239668 0.262765 0.217173 0.227240 0.207763 0.284820 0.222951 0.244895 0.263352 0.250177 0.287999 0.234016 0.204991 0.277891 0.362378 0.245482 0.248467 0.257102 0.00000 -1.61429635e+00 1.11814396e+00 2.94710496e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -4.1031 2.8420 0.7491 5.0472 -189.9325 -139.8513 -143.0559 17.8974 20.3425 1.3324 -32.3193 17.7620 14.5573 17.8974 20.3425 1.3324 -78.4856 21.2645 -13.0767 -11.8035 56.4158 -10.8382 -16.5068 5.2965 -14.7674 -18.3174 -10550.0386 -1838.3886 -912.2396 512.8938 573.1252 46.1170 8.1091 -30.5819 -9.3990 -1674.4967 -1582.0447 -462.0713 -79.1381 -5.8337 15.3323 0 -1102.4321766 9.687E-9 2.228E-5 -24.0285937,13.2055763,10.8230174,13.3062475,15.1241365,0.9905784 C01 [X(C20H27F1O3)] -1.6142964 1.118144 0.2947105 @ 0.000019562 0.000010292 -0.000037579 -0.000000672 0.000021427 -0.000006024 -0.000001203 0.000020565 0.000001267 -0.000072182 0.000040994 0.000034102 -0.000036323 -0.000013183 -0.000005733 0.000035427 0.000042338 0.000048818 -0.000003429 0.000010813 0.000008922 -0.000019871 -0.000021616 -0.000011032 0.000027278 -0.000005223 0.000044535 0.000024536 -0.000044066 -0.000027662 -0.000072221 0.000004255 -0.000053099 -0.000021237 -0.000010150 0.000018250 0.000018984 0.000013347 0.000023046 0.000009818 -0.000006701 0.000001507 0.000003598 -0.000011857 -0.000017687 0.000009986 -0.000019692 -0.000005261 -0.000008397 -0.000021686 -0.000001679 0.000004213 0.000013658 0.000005667 -0.000038779 -0.000027913 0.000019088 0.000009908 -0.000011801 -0.000044518 0.000017500 -0.000002710 0.000030377 -0.000041966 0.000042792 0.000008986 0.000107115 -0.000094779 -0.000067438 0.000013246 0.000008269 -0.000000459 0.000007394 0.000011068 0.000010417 0.000021102 -0.000005647 -0.000004071 -0.000002971 0.000008115 0.000004660 -0.000008322 0.000012361 0.000009748 0.000014319 0.000008982 0.000010184 -0.000005527 -0.000001637 0.000009609 0.000008685 -0.000001714 -0.000008974 -0.000001119 0.000006109 -0.000004520 -0.000000574 -0.000001064 -0.000003220 0.000002134 -0.000003588 -0.000005052 0.000005534 0.000000968 0.000004260 -0.000004801 0.000005858 0.000003614 -0.000007678 0.000006927 0.000002954 0.000005139 0.000005450 -0.000002945 -0.000002063 0.000007515 0.000000983 -0.000000433 -0.000004858 -0.000006506 0.000004906 -0.000004353 -0.000002127 -0.000002541 0.000007259 -0.000004311 0.000002585 -0.000003084 -0.000000883 -0.000009183 0.000004886 0.000010974 0.000006256 -0.000000025 -0.000003940 -0.000013491 0.000001115 0.000010098 0.000015734 -0.000011059 -0.000007299 0.000000202 -0.000000397 0.000002532 -0.000012981 0.000010808 0.000002918 -0.000001753 0.000005304 0.000003152 -0.000005443 -0.000002670 0.000001350 307.2106031999998 AuxInfo=1/0/N:24,17,20,18,14,15,13,22,19,10,21,16,23,11,5,7,12,6,9,8,1,3,4,2/CRV:8.3,11.3,12.3,13.3,22.1,23.1/rA:51FOO1O1CCCCCCCCCCCC3CCCCC3C3C3CHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s1s7;s8;s6;s6;s2s8s10;s5;s7;s11s13;s9;s6;s14s16;s9;s9;s3s11;s16;s4s19s22;s21;s5;s7;s10;s10;s11;s12;s13;s13;s14;s14;s15;s15;s17;s17;s17;s18;s18;s19;s19;s20;s20;s20;s22;s2;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2022 CBGUSER 000249705 EM64L-G09RevD.01 3-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 147 C1[X(C20H27FO3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 307.2106031999998 0 1 AuxInfo=1/0/N:24,17,20,18,14,15,13,22,19,10,21,16,23,11,5,7,12,6,9,8,1,3,4,2/CRV:8.3,11.3,12.3,13.3,22.1,23.1/rA:51FOO1O1CCCCCCCCCCCC3CCCCC3C3C3CHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s1s7;s8;s6;s6;s2s8s10;s5;s7;s11s13;s9;s6;s14s16;s9;s9;s3s11;s16;s4s19s22;s21;s5;s7;s10;s10;s11;s12;s13;s13;s14;s14;s15;s15;s17;s17;s17;s18;s18;s19;s19;s20;s20;s20;s22;s2;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-19033.inp" -scrdir="/scratch/" chk=000249705-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 000249705 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 19 16 16 16 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 18.9984033 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000102 0.000026 0.010216 0.001984 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.914553e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2295.1171107083 294 684 294 90 90 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 51 51 51 1.00e+00 60 F C20H27FO3 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 0 307.2106031999998 AuxInfo=1/0/N:24,17,20,18,14,15,13,22,19,10,21,16,23,11,5,7,12,6,9,8,1,3,4,2/CRV:8.3,11.3,12.3,13.3,22.1,23.1/rA:51FOO1O1CCCCCCCCCCCC3CCCCC3C3C3CHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s1s7;s8;s6;s6;s2s8s10;s5;s7;s11s13;s9;s6;s14s16;s9;s9;s3s11;s16;s4s19s22;s21;s5;s7;s10;s10;s11;s12;s13;s13;s14;s14;s15;s15;s17;s17;s17;s18;s18;s19;s19;s20;s20;s20;s22;s2;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5571791 0.1432189 0.1313240 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= 19701 NPrTT= 99375 LenC2= 17544 LenP2D= 55781. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 294 RedAO= T EigKep= 7.07D-04 NBF= 294 NBsUse= 294 1.00D-06 EigRej= -1.00D+00 NBFU= 294 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 282 283 284 284 284 MxSgAt= 51 MxSgA2= 51. 1 Closed 1 0 1 -1101.92682819066 -1102.09767764670 -0.170849456043 -1102.22363476141 -0.125957114705 -1099.63032163607 2.593313125336 -1102.03840542950 -2.408083793426 -1102.33684116823 -0.298435738734 -1102.32960743288 0.007233735355 -1102.41513170443 -0.085524271557 -1102.43113666220 -0.016004957762 -1102.43203422753 -0.000897565330 -1102.43208368059 -0.000049453066 -1102.43208907339 -0.000005392797 -1102.43217583066 -0.000086757275 -1102.43218361131 -0.000007780649 -1102.43218149770 0.000002113610 -1102.43218401007 -0.000002512367 -1102.43218408459 -0.000000074521 -1102.43218408882 -0.000000004226 -1102.43218408896 -0.000000000140 -1102.43218408898 -0.000000000020 -1102.43218408902 -0.000000000043 -1102.43218409 21 1.096934594998e+03 -7.162638049564e+03 2.668154159769e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 281980 IEndB= 281980 NGot= 939524096 MDV= 939345487 LenX= 939345487 LenY= 939258610 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= 51. Will process 52 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=1 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= 939523288 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= 800000000 NMat= 156 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= 156 NMatS0= 156 NMatT0= 0 NMatD0= 156 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 156 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 153 vectors produced by pass 0 Test12= 1.84D-14 1.00D-09 XBig12= 3.33D+02 8.87D+00. AX will form 153 AO Fock derivatives at one time. 153 vectors produced by pass 1 Test12= 1.84D-14 1.00D-09 XBig12= 1.22D+02 2.67D+00. 153 vectors produced by pass 2 Test12= 1.84D-14 1.00D-09 XBig12= 3.44D-01 4.30D-02. 153 vectors produced by pass 3 Test12= 1.84D-14 1.00D-09 XBig12= 1.91D-04 9.45D-04. 81 vectors produced by pass 4 Test12= 1.84D-14 1.00D-09 XBig12= 1.59D-08 8.41D-06. 6 vectors produced by pass 5 Test12= 1.84D-14 1.00D-09 XBig12= 1.75D-12 1.93D-07. 2 vectors produced by pass 6 Test12= 1.84D-14 1.00D-09 XBig12= 1.46D-15 2.38D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 701 with 156 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 214.09 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 269.816 -6.827 200.911 -13.047 6.666 171.528 418.583 -40.664 348.398 -59.399 26.306 343.593 (Enter /mnt/data/applications/G09/g09/l716.exe) PT11040.600S Sat Feb 3 05:45:20 2018 -24.24956 -18.77442 -18.76452 -18.73906 -9.99827 -9.99560 -9.97566 -9.97119 -9.93935 -9.93756 -9.93464 -9.92753 -9.92297 -9.91839 -9.91537 -9.91521 -9.91343 -9.90940 -9.90520 -9.90486 -9.90441 -9.90388 -9.89847 -9.89353 -1.06530 -0.95943 -0.94557 -0.93239 -0.80880 -0.79670 -0.74553 -0.72775 -0.70703 -0.69857 -0.67530 -0.67278 -0.64255 -0.63917 -0.62947 -0.60164 -0.57918 -0.55529 -0.54027 -0.53039 -0.50446 -0.48799 -0.47712 -0.47493 -0.46408 -0.45239 -0.44112 -0.43244 -0.42866 -0.42300 -0.42082 -0.41536 -0.40211 -0.39651 -0.39350 -0.38687 -0.38314 -0.37911 -0.36714 -0.36547 -0.36371 -0.35667 -0.35188 -0.34952 -0.34741 -0.34587 -0.34028 -0.32938 -0.32525 -0.32393 -0.32049 -0.31336 -0.31046 -0.30685 -0.30428 -0.30050 -0.29801 -0.29552 -0.28498 -0.28251 -0.27314 -0.26951 -0.23201 -0.23101 -0.20891 -0.18731 -0.08047 -0.07672 -0.00583 0.01652 0.03204 0.05611 0.06263 0.06866 0.07294 0.07598 0.08670 0.09204 0.09793 0.09995 0.10233 0.11006 0.11126 0.11435 0.11778 0.12284 0.12675 0.12765 0.12926 0.13242 0.13572 0.13891 0.14525 0.14992 0.15235 0.15622 0.15876 0.16422 0.17026 0.17675 0.18004 0.18100 0.18644 0.18886 0.19762 0.19876 0.20195 0.20921 0.21140 0.21859 0.21953 0.22226 0.22874 0.23124 0.23613 0.24336 0.24851 0.25319 0.25918 0.26250 0.26660 0.27798 0.28511 0.29339 0.29709 0.29886 0.30875 0.31179 0.32107 0.33049 0.33733 0.34624 0.34854 0.35747 0.35921 0.36086 0.36320 0.38001 0.38422 0.39014 0.39106 0.39806 0.40332 0.40505 0.41716 0.41988 0.43204 0.43624 0.44053 0.44498 0.45227 0.46010 0.46154 0.46620 0.47265 0.48307 0.48899 0.49199 0.51024 0.51206 0.51758 0.52932 0.53616 0.53767 0.54684 0.54932 0.56740 0.57450 0.58720 0.59912 0.60698 0.61742 0.63331 0.63799 0.65777 0.66786 0.67535 0.68684 0.72878 0.73511 0.75638 0.76831 0.78192 0.79152 0.79809 0.80833 0.82049 0.84075 0.84771 0.85127 0.86961 0.86987 0.90518 0.91046 0.92667 0.93511 0.94314 0.94879 0.95818 0.96826 0.97987 0.98863 1.00389 1.01377 1.02452 1.03465 1.03897 1.05251 1.06439 1.07433 1.08197 1.09306 1.09785 1.09994 1.11241 1.11880 1.13102 1.14319 1.14602 1.16568 1.17134 1.19095 1.19631 1.20251 1.21057 1.22771 1.23512 1.24531 1.26501 1.28109 1.28679 1.31519 1.32443 1.33549 1.35835 1.39585 1.44024 1.44914 1.48074 1.52097 1.54884 1.60812 1.69016 1.70091 1.80048 2.07144 22.36673 22.45041 22.49295 22.52589 22.57337 22.58494 22.59078 22.60277 22.61517 22.63191 22.65146 22.65637 22.66656 22.68156 22.69100 22.70694 22.72373 22.73537 22.74723 22.77425 41.52921 41.54836 41.56166 53.06418 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 F O O O 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 -0.235782 -0.441306 -0.214698 -0.209624 -0.089385 0.358926 -0.259036 0.290440 0.106649 -0.611106 -0.232583 -0.211890 -0.545835 -0.447149 -0.480519 0.549997 -0.868682 -0.636799 -0.615006 -0.796260 0.167683 -0.558868 0.111931 -0.799850 0.254992 0.237213 0.235495 0.240271 0.242557 0.244262 0.218232 0.231669 0.224940 0.239672 0.262760 0.217172 0.227240 0.207757 0.284817 0.222962 0.244900 0.263351 0.250180 0.287991 0.234017 0.204987 0.277894 0.362375 0.245481 0.248466 0.257101 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 F O O O C C C C C C C C C C C C C C C C C C C C -0.235782 -0.078931 -0.214698 -0.209624 0.165607 0.358926 -0.021824 0.290440 0.106649 -0.135341 0.009974 0.032372 -0.095934 0.017463 -0.000587 0.549997 -0.148868 -0.168937 -0.101476 -0.069265 0.167683 -0.280974 0.111931 -0.048802 0.00000 -1.60977743e+00 1.12320873e+00 3.00316175e-01 2.69816472e+02 -6.82683830e+00 2.00911070e+02 -1.30474673e+01 6.66588765e+00 1.71528463e+02 -8.9573 -0.0006 0.0003 0.0009 3.1532 7.5870 32.0266 47.6285 68.8302 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 31.9238 47.6036 68.8140 71.0697 93.0882 108.0180 113.4807 127.6466 147.5978 156.9397 172.7901 196.7926 205.1668 211.2988 225.0527 245.9842 250.7056 270.0159 273.1064 286.5554 296.8250 303.9516 320.6164 335.4592 345.9036 364.4155 374.1192 390.0958 424.5987 459.7857 462.6669 494.0464 514.6170 524.8409 539.4969 545.7906 576.7773 582.0826 589.5081 604.1981 640.6322 669.1478 690.2423 699.2630 752.7676 787.9221 818.1137 833.8079 845.2477 851.0187 855.8099 867.9997 889.0729 906.2059 910.6843 917.3440 926.2063 936.2983 952.9323 961.5508 967.9872 992.1804 1005.0662 1015.7120 1021.9105 1041.6422 1042.4170 1055.5381 1067.6405 1077.0671 1092.3457 1103.7593 1110.8237 1128.1522 1149.1450 1156.4984 1165.6321 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