Gaussian 09 GINC-KIMIK2025 CBGUSER 000222636 EM64L-G09RevD.01 4-Dec-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 371.1288999999997 0 1 AuxInfo=1/0/N:13,14,19,18,12,11,25,23,15,20,16,9,24,10,8,26,7,22,21,17,6,2,1,4,5,3/E:(1,2)/CRV:7.3,8.3,13.3,16.3,18.3,19.3,20.3,24.1/rA:54ClClOO1OCCCCCCCCCCCC3CCCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s6;s7s8;s7;s8;s10s11;s6;s6;s10;s3s15;s3s4;s17;s18;s5s19;s5;s1s21;s21;s22;s23;s2s24s25;s7;s8;s9;s9;s10;s11;s11;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s16;s16;s18;s18;s19;s19;s20;s20;s23;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-13297.inp" -scrdir="/scratch/" chk=000222636.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 000222636 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 35 35 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 1 2 3 3 4 5 5 6 6 6 6 7 7 7 8 8 8 9 9 10 10 10 11 11 11 12 12 13 13 13 14 14 14 15 15 15 16 16 17 18 18 18 19 19 19 20 20 21 21 22 23 23 24 24 25 25 22 26 16 17 17 20 21 7 8 13 14 9 10 27 9 11 28 29 30 12 15 31 12 32 33 34 35 36 37 38 39 40 41 16 42 43 44 45 18 19 46 47 20 48 49 50 51 22 23 24 25 52 26 53 26 54 1.7104 1.7218 1.4629 1.3755 1.2072 1.4517 1.3692 1.5776 1.5758 1.521 1.531 1.5569 1.5419 1.0944 1.5573 1.535 1.093 1.091 1.0937 1.5562 1.5408 1.1253 1.5496 1.1054 1.1051 1.1042 1.1062 1.0966 1.0941 1.0972 1.0951 1.0949 1.0969 1.5228 1.1079 1.1116 1.1042 1.1051 1.5081 1.5292 1.1126 1.1124 1.5276 1.1104 1.1107 1.1105 1.1107 1.4025 1.4191 1.4038 1.3864 1.0908 1.3909 1.0933 1.4041 1.0913 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 16 20 7 7 7 8 8 13 6 6 6 9 9 10 6 6 6 9 9 11 7 7 7 8 8 29 7 7 7 12 12 15 8 8 8 12 12 32 10 10 10 11 11 34 6 6 6 36 36 37 6 6 6 39 39 40 10 10 10 16 16 42 3 3 3 15 15 44 3 3 4 17 17 17 19 19 46 18 18 18 20 20 48 5 5 5 19 19 50 5 5 22 1 1 21 21 21 25 22 22 26 23 23 26 2 2 24 3 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 16 16 16 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 25 25 25 26 26 26 17 21 8 13 14 13 14 14 9 10 27 10 27 27 9 11 28 11 28 28 8 29 30 29 30 30 12 15 31 15 31 31 12 32 33 32 33 33 11 34 35 34 35 35 36 37 38 37 38 38 39 40 41 40 41 41 16 42 43 42 43 43 15 44 45 44 45 45 4 18 18 19 46 47 46 47 47 20 48 49 48 49 49 19 50 51 50 51 51 22 23 23 21 24 24 25 52 52 26 53 53 26 54 54 24 25 25 119.0486 123.1696 84.9307 119.2343 111.9595 118.0543 112.553 108.58 88.2478 110.661 116.0335 109.1897 117.0449 113.1658 88.2979 110.6212 116.5445 108.4676 117.3039 113.0805 86.2586 116.571 114.4084 116.434 114.5284 107.7282 111.2863 110.3262 107.7897 111.372 108.795 107.1017 112.2476 109.403 109.6835 109.2123 110.2189 105.8709 115.3441 108.9137 109.1802 109.3182 108.0039 105.6405 110.584 113.2523 111.2495 106.8253 107.2811 107.3557 112.6262 111.1817 111.0309 107.1394 106.9943 107.6088 112.96 110.3794 109.6242 109.4984 109.1362 104.9258 110.9988 108.3067 100.5567 112.0643 113.4419 110.8059 122.5042 107.8019 129.6767 111.6161 110.069 108.4497 110.4742 109.9203 106.1437 111.8027 110.746 109.438 110.9653 109.4832 104.1166 109.1521 99.8955 111.7566 111.6931 115.1595 108.1477 129.7558 110.318 119.8968 122.8395 117.2454 119.9051 120.1919 118.416 121.392 119.175 120.0117 120.8123 119.0176 120.7007 120.2813 119.252 118.9442 121.8036 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 17 17 17 16 16 21 21 21 20 20 8 8 8 13 13 13 14 14 14 7 7 7 13 13 13 14 14 14 7 7 7 8 8 8 14 14 14 7 7 7 8 8 8 13 13 13 6 6 6 10 10 10 27 27 27 6 6 6 9 9 9 27 27 27 6 6 6 11 11 11 28 28 28 6 6 6 9 9 9 28 28 28 7 7 7 15 15 15 31 31 31 7 7 7 12 12 12 31 31 31 8 8 8 32 32 32 33 33 33 10 10 10 42 42 42 43 43 43 3 3 3 4 4 4 17 17 17 46 46 46 47 47 47 18 18 18 48 48 48 49 49 49 5 5 23 23 5 5 22 22 1 1 21 21 21 21 52 52 22 22 53 53 23 23 54 54 3 3 3 3 3 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 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 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 15 15 15 15 15 15 15 15 15 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 21 21 21 21 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 16 16 16 17 17 20 20 20 21 21 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 15 15 15 15 15 15 15 15 15 12 12 12 12 12 12 12 12 12 16 16 16 16 16 16 16 16 16 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 20 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 26 26 26 26 15 44 45 4 18 19 50 51 22 23 9 10 27 9 10 27 9 10 27 9 11 28 9 11 28 9 11 28 36 37 38 36 37 38 36 37 38 39 40 41 39 40 41 39 40 41 8 29 30 8 29 30 8 29 30 12 15 31 12 15 31 12 15 31 7 29 30 7 29 30 7 29 30 12 32 33 12 32 33 12 32 33 11 34 35 11 34 35 11 34 35 16 42 43 16 42 43 16 42 43 10 34 35 10 34 35 10 34 35 3 44 45 3 44 45 3 44 45 19 46 47 19 46 47 20 48 49 20 48 49 20 48 49 5 50 51 5 50 51 5 50 51 1 24 1 24 25 52 25 52 26 53 26 53 26 54 26 54 2 25 2 25 2 24 2 24 76.3879 -47.0348 -163.2815 1.1549 179.7815 -96.0922 146.6633 32.4559 21.3256 -160.6912 -25.9021 83.9698 -145.3299 -145.3364 -35.4645 95.2358 86.3943 -163.7338 -33.0335 25.8947 -83.2177 145.7719 146.4456 37.3333 -93.6772 -85.8004 165.0873 34.0768 168.1185 48.2575 -72.7701 67.5436 -52.3175 -173.345 -62.0727 178.0662 57.0387 -47.2566 -167.516 72.7101 46.4293 -73.83 166.3961 179.0279 58.7686 -61.0054 26.1834 143.9645 -89.1059 -85.1088 32.6723 159.6019 144.6988 -97.5201 29.4096 -57.5882 178.2592 61.6308 37.9575 -86.1951 157.1765 170.2244 46.0718 -70.5567 -26.2144 -144.1248 88.959 84.981 -32.9295 -159.8456 -145.4109 96.6786 -30.2376 56.8189 178.2198 -66.0631 -38.4719 82.929 -161.354 -170.3855 -48.9846 66.7325 17.3515 140.6654 -104.4416 140.9103 -95.7758 19.1172 -101.2659 22.0481 136.941 -167.6608 69.3771 -45.7209 68.236 -54.7261 -169.824 -50.6052 -173.5672 71.3348 -17.1119 -140.2116 105.3118 -138.6221 98.2782 -16.1984 105.4678 -17.6319 -132.1085 54.7111 175.9507 -57.643 178.1614 -60.599 65.8073 -67.5028 53.7368 -179.8569 105.2921 -17.7553 -133.4734 -76.2128 160.7398 45.0217 -61.2734 63.0326 177.2528 61.543 -174.151 -59.9308 178.3504 -57.3436 56.8766 172.1377 -78.3538 45.5083 47.9544 157.4629 -78.6751 -66.4146 43.0939 166.9559 0.0443 178.8628 -177.7741 1.0444 -178.7449 1.1088 -0.5332 179.3205 178.2562 -1.3831 -0.6273 179.7334 -0.3855 179.8568 179.7651 0.0075 179.8162 -0.3094 -0.5475 179.327 -179.308 0.8172 0.4507 -179.4242 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 324 324 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 54 54 54 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 24310 NPrTT= 119944 LenC2= 21486 LenP2D= 65642. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 332 RedAO= T EigKep= 4.92D-04 NBF= 332 NBsUse= 332 1.00D-06 EigRej= -1.00D+00 NBFU= 332 Using GEDIIS/GDIIS optimizer. local minimum Step number 32 out of a maximum of 324 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00100 0.00160 0.00217 0.00268 0.00360 0.00408 0.00486 0.00515 0.00594 0.00908 0.01314 0.01871 0.01953 0.01970 0.02054 0.02079 0.02113 0.02127 0.02134 0.02161 0.02206 0.02241 0.02707 0.02759 0.02893 0.03178 0.03363 0.03581 0.03609 0.03688 0.03755 0.03971 0.04394 0.04437 0.04615 0.04710 0.04749 0.04771 0.04907 0.05024 0.05111 0.05310 0.05336 0.05346 0.05372 0.05452 0.05610 0.05698 0.05753 0.05886 0.05898 0.06189 0.06336 0.06811 0.07316 0.07594 0.08053 0.08203 0.08233 0.08655 0.08707 0.08765 0.09262 0.09414 0.10157 0.10966 0.11322 0.11674 0.12049 0.12102 0.12800 0.13042 0.13688 0.14264 0.14825 0.15907 0.15976 0.15989 0.16000 0.16005 0.16026 0.16048 0.16110 0.16402 0.18649 0.20502 0.21197 0.21570 0.22129 0.22335 0.22415 0.22925 0.23795 0.23888 0.24541 0.24655 0.24699 0.24957 0.25073 0.25613 0.25972 0.26354 0.26764 0.27417 0.27755 0.28226 0.28583 0.28874 0.29500 0.29601 0.29809 0.30533 0.30949 0.31210 0.31406 0.32109 0.32327 0.32428 0.32530 0.32582 0.32631 0.32786 0.32860 0.33022 0.33096 0.33100 0.33201 0.33242 0.33300 0.33485 0.33811 0.34041 0.34077 0.34168 0.34290 0.34303 0.34366 0.34440 0.34466 0.34515 0.34663 0.34732 0.34742 0.34813 0.37482 0.38563 0.40842 0.42458 0.45031 0.46260 0.47524 0.48234 0.50647 0.56782 0.81538 0.97129 RFO step: Lambda=-1.67191363D-07. 1 2 3 0.00189287 0.00000174 0.00000000 0.00000036 0.00000003 0.00000003 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 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 D157 D158 D159 D160 D161 D162 D163 D164 D165 D166 3.43777 3.44063 2.83631 2.64183 2.36749 2.81866 2.65211 2.99885 2.99916 2.91079 2.92288 2.97374 2.93465 2.09042 2.97094 2.92231 2.08821 2.08570 2.08155 2.96370 2.92879 2.09443 2.95858 2.09351 2.09155 2.09057 2.09468 2.09248 2.08464 2.09400 2.08648 2.09216 2.09142 2.90063 2.09892 2.09291 2.08682 2.08151 2.87608 2.93264 2.08453 2.08912 2.89132 2.08679 2.08836 2.09679 2.09074 2.68220 2.67621 2.66119 2.66683 2.06768 2.66177 2.06521 2.66100 2.06579 2.03214 2.02836 1.48593 2.08017 1.95257 2.07936 1.95178 1.88876 1.53106 1.94185 2.03412 1.91624 2.06285 1.94246 1.53185 1.93321 2.03736 1.90111 2.06722 1.95351 1.50247 2.05359 1.97182 2.04498 1.97479 1.89434 1.92374 1.92940 1.88644 1.94589 1.90400 1.87255 1.94436 1.91182 1.91130 1.89999 1.93754 1.85663 1.99977 1.92472 1.87840 1.92063 1.88502 1.84819 1.92408 1.98353 1.92539 1.87513 1.87288 1.87868 1.96895 1.92820 1.92842 1.87842 1.87974 1.87677 2.00460 1.90707 1.91982 1.87259 1.89507 1.85868 1.93410 1.88998 1.80596 1.93695 1.96437 1.92720 2.15598 1.93908 2.18805 1.94605 1.91192 1.87898 1.94322 1.89249 1.88908 1.95401 1.91385 1.90692 1.90524 1.90297 1.87932 1.85772 1.89225 1.91316 1.95003 1.94489 1.90448 2.14941 2.06913 2.06227 2.09536 2.06262 2.12489 2.11751 2.05761 2.10801 2.06334 2.10515 2.11460 2.06970 2.10812 2.10536 2.06999 2.08469 2.12850 1.51070 -0.61758 -2.66305 0.03858 -3.09076 -2.99790 1.18501 -0.89233 1.29695 -1.92002 -0.47027 1.45614 -2.57470 -2.57883 -0.65243 1.59991 1.47736 -2.87942 -0.62708 0.47073 -1.43887 2.58144 2.58006 0.67046 -1.59242 -1.47770 2.89589 0.63301 3.03487 0.92873 -1.18295 1.26250 -0.84364 -2.95532 -0.99198 -3.09812 1.07339 -0.79605 -2.89940 1.30913 0.83720 -1.26614 2.94238 -3.12190 1.05795 -1.01672 0.47445 2.54690 -1.50673 -1.47682 0.59563 2.82519 2.55294 -1.65779 0.57177 -1.07399 3.05002 1.00543 0.59166 -1.56751 2.67108 2.90909 0.74991 -1.29468 -0.47438 -2.55490 1.50387 1.46653 -0.61399 -2.83841 -2.55824 1.64442 -0.57999 1.06344 -3.11661 -1.08670 -0.59345 1.50969 -2.74359 -2.91310 -0.80996 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0.00006 0.00007 0.00019 0.00016 0.00015 0.00015 0.00011 0.00010 0.00015 0.00012 0.00011 0.00022 0.00028 0.00024 0.00016 0.00022 0.00018 0.00022 0.00028 0.00024 -0.00079 -0.00073 -0.00079 -0.00072 -0.00066 -0.00072 -0.00078 -0.00072 -0.00078 -0.00026 -0.00025 -0.00029 -0.00017 -0.00016 -0.00020 -0.00026 -0.00025 -0.00029 -0.00098 -0.00108 -0.00104 -0.00109 -0.00120 -0.00115 -0.00100 -0.00111 -0.00106 -0.00126 -0.00105 -0.00117 -0.00087 -0.00065 -0.00077 0.00026 0.00010 0.00012 0.00003 -0.00013 -0.00012 0.00010 -0.00006 -0.00005 -0.00106 -0.00097 -0.00084 -0.00103 -0.00093 -0.00081 -0.00092 -0.00082 -0.00069 0.00041 0.00035 -0.00004 -0.00010 -0.00036 -0.00035 0.00005 0.00006 0.00003 -0.00010 0.00009 -0.00004 0.00001 0.00008 0.00000 0.00007 0.00008 -0.00003 0.00020 0.00010 -0.00012 -0.00002 -0.00019 -0.00009 3.43786 3.44061 2.83627 2.64184 2.36749 2.81866 2.65200 2.99883 2.99917 2.91080 2.92293 2.97372 2.93465 2.09042 2.97094 2.92227 2.08821 2.08571 2.08156 2.96371 2.92884 2.09438 2.95862 2.09351 2.09157 2.09056 2.09468 2.09247 2.08465 2.09404 2.08648 2.09217 2.09145 2.90066 2.09891 2.09292 2.08683 2.08152 2.87604 2.93262 2.08454 2.08907 2.89132 2.08680 2.08836 2.09677 2.09078 2.68216 2.67620 2.66124 2.66681 2.06770 2.66175 2.06521 2.66106 2.06579 2.03223 2.02823 1.48592 2.08007 1.95269 2.07939 1.95177 1.88873 1.53116 1.94175 2.03411 1.91610 2.06295 1.94251 1.53195 1.93311 2.03737 1.90105 2.06724 1.95353 1.50247 2.05363 1.97179 2.04501 1.97478 1.89432 1.92371 1.92939 1.88643 1.94585 1.90405 1.87259 1.94428 1.91177 1.91130 1.90003 1.93762 1.85665 1.99976 1.92467 1.87839 1.92071 1.88502 1.84818 1.92422 1.98345 1.92532 1.87514 1.87283 1.87873 1.96899 1.92813 1.92844 1.87845 1.87971 1.87679 2.00463 1.90697 1.91984 1.87259 1.89504 1.85877 1.93388 1.89004 1.80607 1.93690 1.96448 1.92720 2.15602 1.93891 2.18818 1.94591 1.91184 1.87915 1.94317 1.89255 1.88913 1.95409 1.91388 1.90697 1.90505 1.90301 1.87930 1.85760 1.89233 1.91299 1.95016 1.94500 1.90444 2.14923 2.06934 2.06227 2.09539 2.06257 2.12491 2.11753 2.05760 2.10801 2.06335 2.10511 2.11464 2.06971 2.10813 2.10534 2.07006 2.08466 2.12847 1.51220 -0.61591 -2.66146 0.03860 -3.09036 -2.99904 1.18373 -0.89352 1.29811 -1.91842 -0.47008 1.45620 -2.57468 -2.57866 -0.65238 1.59992 1.47754 -2.87936 -0.62706 0.47054 -1.43902 2.58134 2.57976 0.67020 -1.59263 -1.47801 2.89561 0.63278 3.03569 0.92949 -1.18214 1.26337 -0.84283 -2.95446 -0.99110 -3.09730 1.07425 -0.79605 -2.89940 1.30914 0.83725 -1.26610 2.94244 -3.12184 1.05800 -1.01665 0.47426 2.54675 -1.50689 -1.47693 0.59557 2.82510 2.55283 -1.65786 0.57168 -1.07408 3.05000 1.00536 0.59159 -1.56751 2.67103 2.90906 0.74996 -1.29468 -0.47419 -2.55475 1.50403 1.46664 -0.61392 -2.83833 -2.55813 1.64449 -0.57992 1.06363 -3.11645 -1.08655 -0.59330 1.50980 -2.74349 -2.91295 -0.80985 1.22005 0.43977 2.61809 -1.65682 2.58929 -1.51558 0.49271 -1.62891 0.54941 2.55769 -3.09247 1.08603 -0.94855 1.04444 -1.06025 -3.09483 -1.03931 3.13919 1.10461 -0.44106 -2.62146 1.65184 -2.55105 1.55174 -0.45815 1.69403 -0.48637 -2.49626 1.03214 3.13257 -0.98075 -3.12756 -1.02713 1.14273 -1.12504 0.97540 -3.13793 2.07118 -0.08757 -2.13816 -1.05749 3.06694 1.01635 -1.15029 0.96697 3.02293 0.99060 3.10786 -1.11936 3.06706 -1.09887 0.95710 -3.09954 -1.03686 1.09884 1.06131 3.12399 -1.02350 -0.98729 1.07539 -3.07210 -0.03136 3.08252 -3.09830 0.01559 -3.07910 0.05209 -0.00867 3.12251 3.10683 -0.02082 -0.00756 -3.13521 -0.00588 3.14035 -3.13677 0.00947 3.13712 -0.00782 -0.01850 3.11975 -3.13054 0.01442 0.00642 -3.13180 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000124 0.000019 0.007068 0.001892 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.436417e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 1 2 3 3 4 5 5 6 6 6 6 7 7 7 8 8 8 9 9 10 10 10 11 11 11 12 12 13 13 13 14 14 14 15 15 15 16 16 17 18 18 18 19 19 19 20 20 21 21 22 23 23 24 24 25 25 22 26 16 17 17 20 21 7 8 13 14 9 10 27 9 11 28 29 30 12 15 31 12 32 33 34 35 36 37 38 39 40 41 16 42 43 44 45 18 19 46 47 20 48 49 50 51 22 23 24 25 52 26 53 26 54 1.8192 1.8207 1.5009 1.398 1.2528 1.4916 1.4034 1.5869 1.5871 1.5403 1.5467 1.5736 1.553 1.1062 1.5722 1.5464 1.105 1.1037 1.1015 1.5683 1.5498 1.1083 1.5656 1.1078 1.1068 1.1063 1.1085 1.1073 1.1031 1.1081 1.1041 1.1071 1.1067 1.5349 1.1107 1.1075 1.1043 1.1015 1.522 1.5519 1.1031 1.1055 1.53 1.1043 1.1051 1.1096 1.1064 1.4194 1.4162 1.4082 1.4112 1.0942 1.4085 1.0929 1.4081 1.0932 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 A105 A106 A107 16 20 7 7 7 8 8 13 6 6 6 9 9 10 6 6 6 9 9 11 7 7 7 8 8 29 7 7 7 12 12 15 8 8 8 12 12 32 10 10 10 11 11 34 6 6 6 36 36 37 6 6 6 39 39 40 10 10 10 16 16 42 3 3 3 15 15 44 3 3 4 17 17 17 19 19 46 18 18 18 20 20 48 5 5 5 19 19 50 5 5 22 1 1 21 21 21 25 22 22 26 23 23 26 2 2 24 3 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 16 16 16 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 25 25 25 26 26 26 17 21 8 13 14 13 14 14 9 10 27 10 27 27 9 11 28 11 28 28 8 29 30 29 30 30 12 15 31 15 31 31 12 32 33 32 33 33 11 34 35 34 35 35 36 37 38 37 38 38 39 40 41 40 41 41 16 42 43 42 43 43 15 44 45 44 45 45 4 18 18 19 46 47 46 47 47 20 48 49 48 49 49 19 50 51 50 51 51 22 23 23 21 24 24 25 52 52 26 53 53 26 54 54 24 25 25 116.4329 116.2166 85.1376 119.1849 111.8742 119.1385 111.8287 108.2177 87.723 111.2599 116.5464 109.7926 118.1928 111.2949 87.7686 110.7646 116.7321 108.9255 118.4432 111.9278 86.0854 117.6622 112.9768 117.1688 113.1473 108.5378 110.222 110.5463 108.0849 111.4914 109.0914 107.289 111.4035 109.5392 109.5096 108.8614 111.013 106.3771 114.5786 110.2782 107.6244 110.0437 108.0037 105.8933 110.2417 113.6478 110.3165 107.4372 107.3081 107.6406 112.8124 110.4778 110.4904 107.6258 107.7009 107.5312 114.8553 109.2671 109.9978 107.2915 108.5794 106.4948 110.8159 108.2877 103.4737 110.9792 112.5502 110.4204 123.5287 111.1011 125.3661 111.5005 109.5448 107.6574 111.3382 108.4316 108.2363 111.9566 109.6554 109.2586 109.1622 109.032 107.6773 106.4397 108.4179 109.6159 111.7284 111.434 109.1189 123.1523 118.5523 118.1596 120.055 118.1792 121.7475 121.3246 117.8925 120.7802 118.2209 120.6162 121.1578 118.5849 120.7865 120.6281 118.6019 119.4438 121.954 -DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-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 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 17 17 17 16 16 21 21 21 20 20 8 8 8 13 13 13 14 14 14 7 7 7 13 13 13 14 14 14 7 7 7 8 8 8 14 14 14 7 7 7 8 8 8 13 13 13 6 6 6 10 10 10 27 27 27 6 6 6 9 9 9 27 27 27 6 6 6 11 11 11 28 28 28 6 6 6 9 9 9 28 28 28 7 7 7 15 15 15 31 31 31 7 7 7 12 12 12 31 31 31 8 8 8 32 32 32 33 33 33 10 10 10 42 42 42 43 43 43 3 3 3 4 4 4 17 17 17 46 46 46 47 47 47 18 18 18 48 48 48 49 49 49 5 5 23 23 5 5 22 22 1 1 21 21 21 21 52 52 22 22 53 53 23 23 54 3 3 3 3 3 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 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 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 15 15 15 15 15 15 15 15 15 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 21 21 21 21 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 16 16 16 17 17 20 20 20 21 21 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 15 15 15 15 15 15 15 15 15 12 12 12 12 12 12 12 12 12 16 16 16 16 16 16 16 16 16 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 20 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 26 26 26 15 44 45 4 18 19 50 51 22 23 9 10 27 9 10 27 9 10 27 9 11 28 9 11 28 9 11 28 36 37 38 36 37 38 36 37 38 39 40 41 39 40 41 39 40 41 8 29 30 8 29 30 8 29 30 12 15 31 12 15 31 12 15 31 7 29 30 7 29 30 7 29 30 12 32 33 12 32 33 12 32 33 11 34 35 11 34 35 11 34 35 16 42 43 16 42 43 16 42 43 10 34 35 10 34 35 10 34 35 3 44 45 3 44 45 3 44 45 19 46 47 19 46 47 20 48 49 20 48 49 20 48 49 5 50 51 5 50 51 5 50 51 1 24 1 24 25 52 25 52 26 53 26 53 26 54 26 54 2 25 2 25 2 24 2 86.5566 -35.3846 -152.5813 2.2107 -177.0874 -171.7669 67.8961 -51.127 74.3096 -110.0093 -26.9442 83.4306 -147.5195 -147.7563 -37.3815 91.6683 84.6466 -164.9786 -35.9288 26.9708 -82.4412 147.9057 147.8263 38.4143 -91.2388 -84.666 165.922 36.269 173.8851 53.2124 -67.7779 72.3358 -48.337 -169.3273 -56.8363 -177.5091 61.5006 -45.6105 -166.1231 75.0075 47.9681 -72.5445 168.586 -178.8715 60.6158 -58.2536 27.1838 145.9265 -86.3291 -84.6157 34.127 161.8714 146.2729 -94.9844 32.7599 -61.5349 174.7534 57.6066 33.8998 -89.8119 153.0414 166.6786 42.9669 -74.1799 -27.1798 -146.3847 86.1656 84.0258 -35.1792 -162.6289 -146.5765 94.2186 -33.2311 60.9306 -178.5686 -62.2635 -34.002 86.4988 -157.1961 -166.9082 -46.4074 69.8977 25.1845 149.9893 -94.9424 148.3463 -86.8489 28.2194 -93.3422 31.4626 146.5309 -177.1401 62.2669 -54.3027 59.8832 -60.7098 -177.2794 -59.5035 179.9034 63.3339 -25.2561 -150.1844 94.6599 -146.1544 88.9172 -26.2384 97.0757 -27.8527 -143.0083 59.1929 179.5451 -56.1334 -179.1337 -58.7814 65.54 -64.4027 55.9495 -179.729 118.7423 -4.9573 -122.4408 -60.5402 175.7602 58.2767 -65.9219 55.3972 173.1947 56.7557 178.0748 -64.1277 175.7241 -62.9568 54.8406 -177.5296 -59.3524 63.007 60.8673 179.0445 -58.5961 -56.515 61.6622 -175.9784 -1.8206 176.5955 -177.5176 0.8985 -176.3987 3.0044 -0.4996 178.9035 178.007 -1.1871 -0.4378 -179.6319 -0.3374 179.9244 -179.7234 0.5385 179.7392 -0.4467 -1.0713 178.7428 -179.3598 0.8277 0.3788 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = -0.0001|-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 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 0 371.1288999999997 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5PY 5PZ 6PX 6PY 6PZ 24 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 25 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 26 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 46 H 1S 2S 47 H 1S 2S 48 H 1S 2S 49 H 1S 2S 50 H 1S 2S 51 H 1S 2S 52 H 1S 2S 53 H 1S 2S 54 H 1S 2S 1 2.0778 -0.2545 -2.3304 3.1325 -168.8812 -169.5078 -171.4784 -0.7643 3.5590 -6.5418 1.0746 0.4480 -1.5226 -0.7643 3.5590 -6.5418 109.2675 62.1853 -80.0990 31.2022 7.6307 -45.3506 15.1905 -1.4597 -52.1775 -19.2002 -6787.3285 -4526.7368 -1696.8659 -180.9597 465.6891 -127.2512 -136.0576 218.4054 -83.7095 -1939.2688 -1403.0087 -1100.7741 1.1099 40.1041 -67.5296 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 371.1288999999997 AuxInfo=1/0/N:13,14,19,18,12,11,25,23,15,20,16,9,24,10,8,26,7,22,21,17,6,2,1,4,5,3/E:(1,2)/CRV:7.3,8.3,13.3,16.3,18.3,19.3,20.3,24.1/rA:54ClClOO1OCCCCCCCCCCCC3CCCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s6;s7s8;s7;s8;s10s11;s6;s6;s10;s3s15;s3s4;s17;s18;s5s19;s5;s1s21;s21;s22;s23;s2s24s25;s7;s8;s9;s9;s10;s11;s11;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s16;s16;s18;s18;s19;s19;s20;s20;s23;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.1956647 0.1331204 0.0921980 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= 310 310 310 313 313 MxSgAt= 54 MxSgA2= 54. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 54 54 54 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 54 54 54 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 54 54 54 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 54 54 54 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 54 54 54 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 54 54 54 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 54 54 54 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 54 54 54 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 54 54 54 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 54 54 54 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 54 54 54 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 54 54 54 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 54 54 54 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 54 54 54 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 54 54 54 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 54 54 54 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 54 54 54 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 54 54 54 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 54 54 54 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 54 54 54 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 54 54 54 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 54 54 54 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 54 54 54 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 54 54 54 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 54 54 54 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 54 54 54 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 54 54 54 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 54 54 54 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 54 54 54 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 54 54 54 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 54 54 54 1.00e+00 60 F 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= 24310 NPrTT= 119944 LenC2= 20820 LenP2D= 62495. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 332 RedAO= T EigKep= 5.97D-04 NBF= 332 NBsUse= 332 1.00D-06 EigRej= -1.00D+00 NBFU= 332 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= 310 310 310 310 310 MxSgAt= 54 MxSgA2= 54. 1 Closed 1 0 1 -1960.63187814801 -1960.71627292563 -0.084394777625 -1961.07660040067 -0.360327475039 -1960.97341523520 0.103185165472 -1961.19611847819 -0.222703242991 -1961.20090422339 -0.004785745197 -1961.20189004529 -0.000985821905 -1961.20219755088 -0.000307505587 -1961.20219997246 -0.000002421577 -1961.20224827682 -0.000048304359 -1961.20225505268 -0.000006775866 -1961.20225135101 0.000003701677 -1961.20225595131 -0.000004600304 -1961.20225607092 -0.000000119612 -1961.20225607399 -0.000000003070 -1961.20225607423 -0.000000000237 -1961.20225607442 -0.000000000191 -1961.20225607434 0.000000000080 -1961.20225607 18 1.954881155569e+03 -1.055112014067e+04 3.665507398921e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 353314 IEndB= 353314 NGot= 939524096 MDV= 939297979 LenX= 939297979 LenY= 939187314 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. 8.17469942e-01 -1.00123539e-01 -9.16838378e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 17 17 8 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.031105857 0.018176003 0.030583238 -0.032251420 -0.022140544 0.027620636 0.006543278 -0.003841424 -0.019986178 -0.014759091 0.014521966 0.065279241 -0.000216160 0.004845882 -0.009381874 0.000461651 -0.002129702 0.001573494 -0.000369633 -0.000454268 -0.001997484 -0.000015744 -0.001079029 0.000500016 0.000337426 -0.001204807 0.001983549 -0.005808849 0.006768993 0.000496608 0.000609768 -0.007167622 -0.007107625 0.005790535 0.003155990 -0.002387504 0.000645452 0.003194802 -0.003549950 -0.000523023 -0.000871627 0.003848177 -0.006388914 -0.000108426 0.007974643 0.011092181 -0.003395902 0.003149385 0.020768574 0.001783036 -0.053247181 0.006313785 0.018495858 -0.005221749 -0.009027091 0.011007899 -0.003200074 0.005870874 0.000579163 -0.013162147 -0.015172497 -0.004819230 -0.011263982 -0.030142113 -0.016207744 -0.013241940 0.000613624 0.001171980 0.002918864 0.000453877 -0.000337361 0.003130531 -0.008785813 -0.003483475 -0.002043335 0.015167568 0.011612512 -0.016387783 -0.001500450 0.005335832 0.003092886 -0.000598212 -0.007162685 -0.003781675 0.008137178 -0.000782077 0.003950269 -0.005243721 -0.001966878 0.001449550 0.006406878 -0.011262006 0.007981156 0.000789221 -0.001349610 0.000602764 -0.000905057 -0.001010582 -0.001446197 0.002310115 0.000314130 -0.000838765 -0.000207854 0.001493648 0.001957750 -0.002571493 -0.004718709 -0.004694016 0.005205728 0.002169280 -0.002192386 -0.003580396 0.002378501 -0.000416474 0.000171483 -0.003387481 0.005670691 -0.002086857 -0.004667993 -0.006321920 -0.002805332 0.004165625 -0.000329358 0.002806263 -0.001044600 -0.001623434 0.003516848 0.000007279 -0.003000899 0.001144200 -0.001590905 0.001754988 0.000953195 -0.003623075 0.006474996 -0.003098014 -0.002567493 0.005691152 -0.002495815 -0.003963512 0.000623725 0.005034676 -0.003805166 -0.001334976 0.002631076 -0.003129410 -0.000582901 0.007877726 0.003112899 0.005163318 -0.004519218 0.009101144 -0.003348447 0.001488533 0.000713254 -0.001271583 0.000268259 0.000199065 0.000070355 -0.001443064 -0.001031398 -0.000180147 0.065279241 0.010557615 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1961.24411595101 -1961.24414406480 -0.000028113787 -1961.24414330417 0.000000760632 -1961.24414423396 -0.000000929788 -1961.24414425971 -0.000000025748 -1961.24414426496 -0.000000005257 -1961.24414426562 -0.000000000655 -1961.24414426567 -0.000000000053 -1961.24414427 8 1.953372467015e+03 -1.016998668569e+04 3.475744298855e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 353314 IEndB= 353314 NGot= 939524096 MDV= 939297979 LenX= 939297979 LenY= 939187314 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. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 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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 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S|49 H 1S|2S|50 H 1S|2S|51 H 1S|2S|52 H 1S|2S|53 H 1S|2S|54 H 1S|2S 0.74384 1.22399 0.97522 1.00846 1.09103 0.94566 1.79056 1.79931 1.79874 0.22739 0.22717 0.22705 0.77742 0.88356 0.87889 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S|49 H 1S|2S|50 H 1S|2S|51 H 1S|2S|52 H 1S|2S|53 H 1S|2S|54 H 1S|2S 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0.13283 0.16954 1.17430 0.81420 0.71990 0.65455 0.88132 0.86348 0.90567 0.18475 0.11579 0.22335 1.17424 0.81422 0.72238 0.73343 0.91647 0.90787 0.88796 0.24090 0.23273 0.18264 1.17425 0.81418 0.72145 0.74370 0.88426 0.91043 0.91304 0.17458 0.22958 0.23368 1.17429 0.81412 0.72359 0.65270 0.89068 0.88781 0.88773 0.17294 0.16977 0.15637 1.17444 0.81408 0.74466 0.65313 0.88084 0.83636 0.85812 0.13826 0.09762 0.14694 1.17468 0.81393 0.80903 0.25440 0.75540 0.78860 0.88113 0.12571 0.07873 0.05289 1.17423 0.81421 0.72457 0.66640 0.86731 0.92357 0.89681 0.09782 0.18655 0.15135 1.17427 0.81424 0.72615 0.62879 0.83992 0.87752 0.95084 0.07090 0.11070 0.21697 1.17446 0.81410 0.74676 0.64061 0.67628 0.93088 0.96278 0.01308 0.12266 0.19177 1.17440 0.81398 0.76899 0.28032 0.84555 0.78638 0.91042 0.04368 0.05020 -0.12991 1.17447 0.81389 0.74389 0.69891 0.82655 0.90603 0.80949 0.15665 0.13817 0.00961 1.17439 0.81408 0.75541 0.54218 0.84393 0.86958 0.90115 0.09735 0.14946 0.17578 1.17435 0.81405 0.75229 0.51436 0.83895 0.86811 0.91899 0.05748 0.13344 0.13641 1.17438 0.81412 0.75426 0.51329 0.86726 0.85311 0.89739 0.17587 0.06798 0.08188 1.17449 0.81401 0.74961 0.65249 0.81426 0.79387 0.92927 0.09589 0.06352 0.01828 0.51896 0.25080 0.52023 0.24558 0.51742 0.26788 0.51607 0.25662 0.51889 0.26289 0.51489 0.27807 0.51636 0.28151 0.51620 0.26133 0.51674 0.26968 0.50980 0.27627 0.51505 0.25213 0.50943 0.27560 0.51405 0.26069 0.51059 0.27922 0.51266 0.25768 0.51058 0.26329 0.51182 0.24531 0.50977 0.25034 0.51716 0.24921 0.50944 0.25817 0.50694 0.25115 0.50857 0.24085 0.51170 0.26031 0.51460 0.28021 0.51444 0.25417 0.50949 0.22961 0.50652 0.20341 0.51037 0.22875 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 Cl Cl O O O C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.019302 -0.043897 -0.263229 -0.240205 -0.283643 0.414708 -0.263685 -0.194066 -0.565714 0.070553 -0.448712 -0.537316 -0.812835 -0.799149 -0.529987 -0.344455 0.265516 -0.502812 -0.410292 -0.273377 0.455995 -0.277656 -0.323313 -0.208441 -0.199542 -0.105690 0.230234 0.234183 0.214701 0.227306 0.218219 0.207035 0.202129 0.222475 0.213579 0.213933 0.232817 0.214974 0.225264 0.210189 0.229660 0.226138 0.242872 0.239898 0.233630 0.232399 0.241914 0.250575 0.227985 0.205189 0.231389 0.260895 0.290072 0.260889 0.00000 5.33215517e-01 -4.19154029e-01 -1.18825448e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.3553 -1.0654 -3.0202 3.4776 -171.2819 -174.6570 -168.4178 -4.1169 2.5924 -12.0940 0.1703 -3.2048 3.0344 -4.1169 2.5924 -12.0940 179.0733 51.1049 -36.2798 54.2406 12.8948 -29.6441 13.4544 9.2629 -44.7472 -8.9031 -8575.0688 -5786.7207 -1332.2862 -272.5035 60.0047 -75.3456 -122.8901 -77.2381 -43.9736 -2496.3109 -1574.6102 -1216.2939 -74.2266 -109.8422 -80.3679 0 -1961.2441443 6.437E-9 1.615E-5 0.1266426,-2.3826673,2.2560247,-3.0607907,1.9273617,-8.9916068 C01 [X(C21H28Cl2O3)] 0.5332155 -0.419154 -1.1882545 @ 0.000010006 0.000007972 0.000033329 -0.000020738 -0.000006943 -0.000002433 -0.000023557 -0.000037006 0.000001069 -0.000003456 -0.000007313 0.000007073 0.000003502 -0.000065657 0.000043303 0.000007569 0.000007640 0.000006041 -0.000023267 -0.000001676 0.000005071 0.000001141 0.000009105 -0.000003728 0.000029285 0.000004440 0.000009661 -0.000024491 -0.000006841 -0.000021831 -0.000021475 -0.000021782 0.000009834 0.000024258 0.000006412 0.000009027 0.000007806 -0.000010751 -0.000005496 -0.000005450 -0.000007602 -0.000000461 -0.000014986 0.000017723 0.000028053 0.000025966 0.000010636 -0.000025350 -0.000003218 0.000029406 0.000005684 0.000008657 0.000006046 -0.000003729 0.000039233 0.000002877 -0.000015519 -0.000010867 -0.000014311 -0.000047749 0.000028866 0.000082699 -0.000043397 0.000014679 0.000026767 -0.000039842 -0.000002690 -0.000016357 0.000012531 -0.000019458 -0.000016749 -0.000000050 -0.000004556 0.000020705 -0.000022401 0.000024560 -0.000000350 0.000023942 -0.000007578 0.000005537 -0.000001809 -0.000005763 -0.000005965 0.000005090 0.000005811 0.000001005 0.000003780 -0.000000705 0.000002940 0.000007581 -0.000001821 -0.000008601 0.000008548 -0.000008409 -0.000010106 0.000012281 -0.000008736 -0.000003981 0.000000946 -0.000002433 0.000001683 0.000007061 -0.000005872 -0.000001333 0.000001825 -0.000009942 0.000007645 -0.000000685 0.000012682 -0.000010316 0.000005992 -0.000012514 0.000009519 0.000005347 -0.000008519 0.000004239 0.000003383 -0.000000924 0.000002448 0.000000236 -0.000014952 0.000013759 0.000009872 -0.000001533 -0.000003150 -0.000014856 -0.000000352 0.000007456 0.000001264 -0.000004544 -0.000002196 0.000005887 0.000012804 -0.000000958 0.000005793 0.000004239 -0.000009381 -0.000008204 -0.000002911 -0.000008677 -0.000012845 -0.000002705 -0.000010372 0.000000469 -0.000000427 -0.000001591 -0.000002849 0.000002658 -0.000005906 0.000006995 -0.000003416 -0.000004289 0.000002420 0.000003759 0.000004441 -0.000008470 0.000007279 0.000005792 -0.000003204 0.000007509 0.000001270 -0.000004479 371.1288999999997 AuxInfo=1/0/N:13,14,19,18,12,11,25,23,15,20,16,9,24,10,8,26,7,22,21,17,6,2,1,4,5,3/E:(1,2)/CRV:7.3,8.3,13.3,16.3,18.3,19.3,20.3,24.1/rA:54ClClOO1OCCCCCCCCCCCC3CCCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s6;s7s8;s7;s8;s10s11;s6;s6;s10;s3s15;s3s4;s17;s18;s5s19;s5;s1s21;s21;s22;s23;s2s24s25;s7;s8;s9;s9;s10;s11;s11;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s16;s16;s18;s18;s19;s19;s20;s20;s23;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2065 CBGUSER 000222636 EM64L-G09RevD.01 4-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 156 C1[X(C21H28Cl2O3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 371.1288999999997 0 1 AuxInfo=1/0/N:13,14,19,18,12,11,25,23,15,20,16,9,24,10,8,26,7,22,21,17,6,2,1,4,5,3/E:(1,2)/CRV:7.3,8.3,13.3,16.3,18.3,19.3,20.3,24.1/rA:54ClClOO1OCCCCCCCCCCCC3CCCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s6;s7s8;s7;s8;s10s11;s6;s6;s10;s3s15;s3s4;s17;s18;s5s19;s5;s1s21;s21;s22;s23;s2s24s25;s7;s8;s9;s9;s10;s11;s11;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s16;s16;s18;s18;s19;s19;s20;s20;s23;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-29968.inp" -scrdir="/scratch/" chk=000222636-Freq.chk nprocshared=4 mem=3GB #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 000222636 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 35 35 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000659 0.000163 0.060699 0.023406 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -6.886789e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2779.6258217463 332 760 332 106 106 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 54 54 54 1.00e+00 60 F C21H28Cl2O3 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 0 371.1288999999997 AuxInfo=1/0/N:13,14,19,18,12,11,25,23,15,20,16,9,24,10,8,26,7,22,21,17,6,2,1,4,5,3/E:(1,2)/CRV:7.3,8.3,13.3,16.3,18.3,19.3,20.3,24.1/rA:54ClClOO1OCCCCCCCCCCCC3CCCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s6;s7s8;s7;s8;s10s11;s6;s6;s10;s3s15;s3s4;s17;s18;s5s19;s5;s1s21;s21;s22;s23;s2s24s25;s7;s8;s9;s9;s10;s11;s11;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s16;s16;s18;s18;s19;s19;s20;s20;s23;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.1956647 0.1331204 0.0921980 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= 24310 NPrTT= 119944 LenC2= 20820 LenP2D= 62495. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 332 RedAO= T EigKep= 5.97D-04 NBF= 332 NBsUse= 332 1.00D-06 EigRej= -1.00D+00 NBFU= 332 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= 312 312 312 312 312 MxSgAt= 54 MxSgA2= 54. 1 Closed 1 0 1 -1960.69979973006 -1960.71952949061 -0.019729760546 -1961.05694941659 -0.337419925978 -1959.42190144113 1.635047975458 -1961.04938810305 -1.627486661919 -1961.24047936153 -0.191091258483 -1961.24315190392 -0.002672542387 -1961.24399669963 -0.000844795715 -1961.24414716824 -0.000150468604 -1961.24416525847 -0.000018090237 -1961.24399055785 0.000174700623 -1961.24399895254 -0.000008394692 -1961.24399539177 0.000003560775 -1961.24399967255 -0.000004280782 -1961.24399984611 -0.000000173557 -1961.24399984899 -0.000000002881 -1961.24399984932 -0.000000000335 -1961.24399984939 -0.000000000064 -1961.24399985 18 1.953373145227e+03 -1.016998742977e+04 3.475744462944e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 353866 IEndB= 353866 NGot= 402653184 MDV= 402426515 LenX= 402426515 LenY= 402315850 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 54. Will process 55 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=1111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 402652308 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= 760000000 NMat= 165 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 165 NMatS0= 165 NMatT0= 0 NMatD0= 165 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 165 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 162 vectors produced by pass 0 Test12= 2.40D-14 1.00D-09 XBig12= 3.28D+02 6.97D+00. AX will form 162 AO Fock derivatives at one time. 162 vectors produced by pass 1 Test12= 2.40D-14 1.00D-09 XBig12= 1.09D+02 2.51D+00. 162 vectors produced by pass 2 Test12= 2.40D-14 1.00D-09 XBig12= 5.67D-01 1.05D-01. 162 vectors produced by pass 3 Test12= 2.40D-14 1.00D-09 XBig12= 5.69D-04 1.37D-03. 89 vectors produced by pass 4 Test12= 2.40D-14 1.00D-09 XBig12= 6.03D-08 2.28D-05. 6 vectors produced by pass 5 Test12= 2.40D-14 1.00D-09 XBig12= 6.64D-12 1.34D-07. 3 vectors produced by pass 6 Test12= 2.40D-14 1.00D-09 XBig12= 2.68D-15 2.64D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 746 with 165 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 243.26 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 275.688 33.890 243.621 -18.233 13.867 210.463 432.390 67.951 397.890 -46.037 23.375 426.304 (Enter /mnt/data/applications/G09/g09/l716.exe) PT13669S Mon Dec 4 15:10:25 2017 -100.72026 -100.71446 -18.80671 -18.79255 -18.76122 -10.02955 -9.98805 -9.98603 -9.98385 -9.95949 -9.95279 -9.94265 -9.93750 -9.93490 -9.92162 -9.91202 -9.90200 -9.89824 -9.89792 -9.89373 -9.89267 -9.89069 -9.88889 -9.88430 -9.87648 -9.87545 -9.19905 -9.19343 -7.02498 -7.01932 -7.01118 -7.01051 -7.00539 -7.00506 -1.00630 -0.97043 -0.92989 -0.83339 -0.80079 -0.79049 -0.76515 -0.74251 -0.72202 -0.69950 -0.68808 -0.68014 -0.65615 -0.65514 -0.63546 -0.60675 -0.58585 -0.58166 -0.55910 -0.54991 -0.54482 -0.52376 -0.51455 -0.49328 -0.48038 -0.46591 -0.45807 -0.44670 -0.43957 -0.43378 -0.42820 -0.42429 -0.41983 -0.41252 -0.41175 -0.40703 -0.40159 -0.39041 -0.38787 -0.37506 -0.37247 -0.36835 -0.36258 -0.35787 -0.35339 -0.35083 -0.34066 -0.33931 -0.33348 -0.32802 -0.32410 -0.32099 -0.31838 -0.31686 -0.30849 -0.30382 -0.30250 -0.29802 -0.29164 -0.28569 -0.28181 -0.28088 -0.27763 -0.26318 -0.25788 -0.24720 -0.24534 -0.24197 -0.24076 -0.22895 -0.22821 -0.22062 -0.06754 -0.06059 -0.04926 -0.04601 -0.00825 0.03230 0.05260 0.05763 0.07125 0.07556 0.07745 0.08907 0.09048 0.09673 0.10151 0.10424 0.10535 0.11614 0.11906 0.12209 0.12475 0.12975 0.13193 0.13263 0.13335 0.14126 0.14236 0.14580 0.14696 0.14948 0.15829 0.16207 0.16314 0.16705 0.17205 0.17597 0.18043 0.18339 0.18847 0.19063 0.20043 0.20287 0.20455 0.20926 0.21377 0.21703 0.22018 0.22428 0.22958 0.23234 0.23843 0.24553 0.25090 0.25636 0.25933 0.27201 0.27420 0.27841 0.28049 0.28343 0.28862 0.29437 0.30068 0.30444 0.30990 0.31420 0.32127 0.32456 0.32910 0.33619 0.33892 0.34092 0.35132 0.35585 0.35925 0.36279 0.36415 0.37053 0.37270 0.37650 0.38744 0.38901 0.39259 0.39991 0.40347 0.40961 0.41160 0.41703 0.42366 0.42597 0.42696 0.43049 0.44520 0.44630 0.45396 0.46218 0.46772 0.47478 0.47750 0.48226 0.48791 0.49269 0.49819 0.50509 0.51425 0.52003 0.53697 0.53856 0.54299 0.55839 0.56113 0.57701 0.58054 0.59135 0.59755 0.61360 0.61860 0.62654 0.63433 0.64961 0.66083 0.67203 0.68337 0.68880 0.70099 0.71169 0.73098 0.74356 0.75749 0.76334 0.77299 0.79967 0.81617 0.83245 0.84483 0.85617 0.86944 0.88379 0.89297 0.89892 0.91541 0.92680 0.92971 0.94083 0.94787 0.95255 0.95987 0.97207 0.97776 0.98679 0.99664 1.01328 1.01975 1.03768 1.04366 1.05959 1.06957 1.08110 1.08250 1.09637 1.10948 1.11220 1.12975 1.14258 1.15060 1.16011 1.16705 1.17144 1.17980 1.18072 1.19371 1.20180 1.21752 1.22411 1.23587 1.25545 1.26573 1.27008 1.31407 1.32237 1.33064 1.34737 1.35001 1.36006 1.40093 1.41825 1.42748 1.48513 1.60105 1.69931 1.74897 1.77268 5.86474 5.88747 5.89600 5.89787 5.90240 5.92714 8.75936 8.85981 22.23933 22.39603 22.45505 22.48282 22.51860 22.54305 22.55178 22.58457 22.60582 22.60903 22.61638 22.64123 22.64675 22.64949 22.66761 22.67749 22.68326 22.70428 22.71795 22.73709 22.74869 41.51524 41.54223 41.55705 217.65368 217.77174 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 Cl Cl O O O C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.019333 -0.043890 -0.263236 -0.240267 -0.283574 0.414881 -0.263706 -0.194849 -0.565284 0.070927 -0.448179 -0.537167 -0.812962 -0.799129 -0.530140 -0.344408 0.265733 -0.502998 -0.410205 -0.273466 0.455855 -0.277363 -0.323226 -0.208728 -0.199599 -0.105662 0.230214 0.234289 0.214613 0.227271 0.218025 0.206949 0.201978 0.222357 0.213524 0.213979 0.232764 0.215003 0.225246 0.210181 0.229646 0.226133 0.242894 0.239908 0.233584 0.232427 0.241923 0.250549 0.227977 0.205214 0.231409 0.260872 0.290164 0.260883 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 Cl Cl O O O C C C C C C C C C C C C C C C C C C C C C -0.019333 -0.043890 -0.263236 -0.240267 -0.283574 0.414881 -0.033492 0.039440 -0.123400 0.288952 -0.039252 -0.101286 -0.151217 -0.134055 -0.061113 0.129084 0.265733 -0.028648 0.068321 0.163156 0.455855 -0.277363 -0.062355 0.081436 0.061284 -0.105662 0.00000 -4.31165673e-01 4.91062102e-01 -1.20225807e+00 2.75687943e+02 3.38895514e+01 2.43620755e+02 -1.82327048e+01 1.38666937e+01 2.10463398e+02 -17.1561 -15.7290 -6.2101 -0.0014 -0.0007 -0.0004 3.3623 12.1050 14.7274 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -12.5988 7.6464 12.4368 16.5581 31.4429 38.3270 39.2296 63.2645 91.6734 100.2087 130.5782 138.7711 150.1608 161.6229 167.0435 177.8131 189.1398 205.8684 207.4357 219.6472 231.9843 244.5465 266.6385 299.9086 314.5436 322.6056 366.7529 369.8019 376.2883 397.9903 407.9324 420.3420 433.6588 438.7817 452.3221 459.6350 478.2208 487.4664 537.4418 557.9801 565.1391 596.5969 635.1837 654.5749 672.8175 684.7924 709.3434 747.8494 773.3785 780.1708 794.9282 809.3126 818.6771 825.9755 845.9141 861.1636 871.2309 878.0806 880.1743 884.4516 918.9227 931.8993 943.1063 944.3318 949.2959 952.0912 964.9171 987.6896 993.3000 1011.8727 1024.4442 1025.0757 1049.5268 1062.6106 1069.0852 1075.0468 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