Gaussian 09 GINC-KIMIK2079 CBGUSER 000206451 EM64L-G09RevD.01 14-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 320.2621999999998 0 1 AuxInfo=1/0/N:14,20,22,18,19,23,24,17,25,26,15,12,9,7,8,6,21,5,13,10,16,11,4,3,2,1/E:(6,7)(9,10)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,9.3,10.3,17.3,19.3,20.3,21.3,22.3,23.2/rA:52NNNN2CCCCCC3C3CC3CCC3CC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s1;s1;s5;s2s5;s1;s7;s3s6s10;s2s9;s10;s6;s2;s3s13;s15;s13;s16;s18;s17;s19s20;s21;s21;s4s23;s4s24;s5;s6;s7;s7;s8;s8;s9;s9;s12;s12;s14;s14;s14;s15;s15;s3;s17;s17;s18;s19;s20;s22;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-5593.inp" -scrdir="/scratch/" chk=000206451.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000206451 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 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 1 1 1 2 2 2 3 3 3 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 9 10 10 12 12 13 13 14 14 14 15 15 15 16 17 17 17 18 18 19 19 20 20 21 21 22 23 23 24 24 25 26 5 6 9 8 12 15 11 16 42 25 26 7 8 27 11 14 28 10 29 30 31 32 12 33 34 11 13 35 36 16 18 37 38 39 17 40 41 19 21 43 44 20 45 22 46 22 47 23 24 48 25 49 26 50 51 52 1.5014 1.506 1.5 1.4999 1.4997 1.4995 1.4101 1.4057 0.9989 1.3593 1.359 1.5531 1.5488 1.1227 1.5036 1.5353 1.1232 1.4816 1.1136 1.1063 1.111 1.1123 1.5411 1.1129 1.1105 1.3896 1.4398 1.1123 1.1109 1.4397 1.4065 1.0969 1.0934 1.0983 1.5419 1.1109 1.1128 1.4096 1.5008 1.1089 1.1121 1.3847 1.0874 1.3837 1.084 1.4196 1.0876 1.4034 1.4034 1.0892 1.4027 1.0869 1.4029 1.0862 1.0963 1.0962 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 5 6 8 8 12 11 11 16 25 1 1 1 7 7 8 1 1 1 11 11 14 5 5 5 10 10 29 2 2 2 5 5 31 1 1 1 12 12 33 7 7 11 3 3 6 2 2 2 9 9 35 10 10 16 6 6 6 37 37 38 2 2 2 17 17 40 3 3 13 15 15 15 21 21 43 13 13 20 16 16 22 18 18 22 17 17 23 19 19 20 21 21 25 21 21 26 4 4 23 4 4 24 1 1 1 2 2 2 3 3 3 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 6 9 9 12 15 15 16 42 42 26 7 8 27 8 27 27 11 14 28 14 28 28 10 29 30 29 30 30 5 31 32 31 32 32 12 33 34 33 34 34 11 13 13 6 10 10 9 35 36 35 36 36 16 18 18 37 38 39 38 39 39 17 40 41 40 41 41 13 19 19 21 43 44 43 44 44 20 45 45 22 46 46 22 47 47 23 24 24 20 48 48 25 49 49 26 50 50 23 51 51 24 52 52 112.5433 110.913 111.3807 109.6218 110.6237 111.2274 107.8814 125.8106 126.2388 117.7283 114.3018 108.9219 106.1783 110.9113 108.2921 107.9512 110.9514 108.8389 107.9431 110.6284 109.8924 108.5092 110.1813 109.9257 109.9983 109.9843 111.0894 105.5673 110.6244 108.2146 112.7017 109.0781 108.7936 107.3201 109.1167 112.5949 108.4981 109.8989 109.1817 107.4813 122.7359 129.6157 107.6397 125.435 109.7212 124.8434 109.4216 112.8017 108.32 109.6399 109.1978 107.3798 106.7424 134.2287 119.0289 111.8112 111.3512 110.5874 107.6028 107.0654 108.2369 108.5965 113.5043 109.0419 110.1248 108.9693 106.5092 108.013 130.0982 121.8877 110.4468 110.3129 109.1803 110.9404 111.1433 104.6674 118.843 119.7256 121.4314 117.1936 121.0029 121.8035 121.3817 120.0958 118.5225 120.6629 120.7146 118.6214 121.665 119.8319 118.5031 118.9234 120.6922 120.3843 118.9053 120.7833 120.3114 122.9039 115.9105 121.1856 122.9176 115.9117 121.1708 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 6 6 9 9 9 5 5 5 9 9 9 5 5 5 6 6 6 12 12 12 15 15 15 8 8 8 15 15 15 8 8 8 12 12 12 16 16 42 42 11 11 42 42 26 26 25 25 1 1 1 8 8 8 27 27 27 1 1 1 7 7 7 27 27 27 1 1 14 14 28 28 1 1 1 11 11 11 28 28 28 5 5 29 29 30 30 1 1 1 33 33 33 34 34 34 7 7 13 13 7 7 11 11 10 10 18 18 10 10 16 16 2 2 2 40 40 40 41 41 41 3 3 13 13 15 15 43 43 44 44 13 13 45 45 16 16 46 46 18 18 47 47 17 17 24 24 17 17 23 23 21 21 49 49 21 21 50 50 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 13 13 13 13 13 13 13 13 15 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 21 21 21 21 23 23 23 23 24 24 24 24 5 5 5 5 5 5 6 6 6 6 6 6 9 9 9 9 9 9 8 8 8 8 8 8 12 12 12 12 12 12 15 15 15 15 15 15 11 11 11 11 16 16 16 16 25 25 26 26 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 14 14 14 14 14 14 14 14 14 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 11 11 11 11 13 13 13 13 16 16 16 16 18 18 18 18 17 17 17 17 17 17 17 17 17 19 19 19 19 21 21 21 21 21 21 20 20 20 20 22 22 22 22 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 7 8 27 7 8 27 11 14 28 11 14 28 12 33 34 12 33 34 5 31 32 5 31 32 9 35 36 9 35 36 17 40 41 17 40 41 6 10 6 10 13 19 13 19 23 51 24 52 10 29 30 10 29 30 10 29 30 2 31 32 2 31 32 2 31 32 3 10 3 10 3 10 37 38 39 37 38 39 37 38 39 11 13 11 13 11 13 2 35 36 2 35 36 2 35 36 3 6 3 6 16 18 16 18 3 19 3 19 20 45 20 45 21 43 44 21 43 44 21 43 44 22 46 22 46 23 24 23 24 23 24 22 47 22 47 20 48 20 48 19 48 19 48 25 49 25 49 26 50 26 50 4 51 4 51 4 52 4 52 -59.0941 176.24 60.219 66.4394 -58.2265 -174.2475 41.9928 -79.9611 162.4543 -83.2862 154.7599 37.1753 59.9804 -62.3241 178.8388 -173.8374 63.8581 -54.979 -59.2239 -178.6638 62.8206 177.7592 58.3193 -60.1963 60.165 -62.1668 179.1138 -177.1758 60.4925 -58.227 -157.9647 79.2021 -39.3477 79.9552 -42.878 -161.4278 179.4648 -0.3164 2.3433 -177.438 0.4805 -179.9086 177.5864 -2.8027 0.0395 -179.9511 -0.0277 179.9674 43.0085 -78.3603 165.8097 166.611 45.2423 -70.5878 -75.1075 163.5238 47.6938 57.6354 176.5535 -66.674 -68.9992 49.9189 166.6914 172.5128 -68.5691 48.2033 165.663 -14.5879 -73.4336 106.3155 46.3643 -133.8866 71.2448 -168.3454 -47.9631 -50.905 69.5048 -170.1129 -171.5302 -51.1203 69.2619 -14.6135 166.5953 106.7203 -72.0708 -136.7724 44.4364 -60.2699 63.9335 -178.6736 63.6422 -172.1544 -54.7615 -178.7014 -54.4979 62.895 -178.9992 1.218 0.0237 -179.7591 179.2025 -0.7984 0.2695 -179.7314 -0.463 179.8875 179.5377 -0.1118 -179.8907 0.1588 0.1084 -179.8422 173.2949 -63.6989 50.7971 -61.8541 61.1521 175.6481 54.6321 177.6383 -67.8657 -179.5228 0.4616 0.0413 -179.9742 -90.135 89.4579 147.225 -33.1821 31.2056 -149.2014 -0.0408 179.982 179.9089 -0.0684 0.0298 -179.9772 -179.9545 0.0385 -0.031 179.976 179.9466 -0.0464 179.7667 -0.3225 0.1654 -179.9239 -179.7555 0.2992 -0.1544 179.9003 -0.1107 179.8795 179.9783 -0.0316 0.0873 -179.9075 -179.9671 0.0381 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 312 312 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 52 52 52 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= 21736 NPrTT= 110370 LenC2= 17375 LenP2D= 53402. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 312 RedAO= T EigKep= 5.77D-04 NBF= 312 NBsUse= 312 1.00D-06 EigRej= -1.00D+00 NBFU= 312 Using GEDIIS/GDIIS optimizer. local minimum Step number 12 out of a maximum of 312 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00049 0.00238 0.00302 0.00450 0.00513 0.00547 0.00675 0.00778 0.00849 0.01229 0.01401 0.01514 0.01631 0.01730 0.01760 0.01955 0.02031 0.02034 0.02045 0.02050 0.02055 0.02072 0.02086 0.02104 0.02114 0.02137 0.02158 0.02185 0.02206 0.02294 0.02576 0.02880 0.03813 0.04083 0.04212 0.04296 0.04465 0.04743 0.04806 0.05071 0.05322 0.05366 0.05480 0.05522 0.05555 0.05673 0.05689 0.05992 0.06024 0.06225 0.06674 0.07576 0.08524 0.08786 0.08895 0.08995 0.09047 0.09180 0.09253 0.09444 0.10764 0.12728 0.12766 0.12818 0.13083 0.15433 0.15662 0.15986 0.15998 0.15999 0.16000 0.16000 0.16000 0.16001 0.16004 0.16013 0.16039 0.16150 0.16331 0.18090 0.19133 0.19861 0.21824 0.22011 0.22072 0.22625 0.22847 0.23330 0.23924 0.24084 0.24579 0.24607 0.24982 0.25461 0.26522 0.26780 0.28109 0.28233 0.28471 0.29034 0.29851 0.30662 0.30740 0.31294 0.31407 0.31607 0.32157 0.32282 0.32312 0.32356 0.32365 0.32421 0.32427 0.32493 0.32521 0.32614 0.32720 0.32822 0.32998 0.33168 0.33884 0.33927 0.34099 0.34107 0.34226 0.34525 0.34906 0.34958 0.35123 0.35174 0.35210 0.35260 0.35436 0.36418 0.37418 0.41223 0.41564 0.41622 0.42406 0.42722 0.43219 0.44174 0.44969 0.45064 0.46104 0.47064 0.48073 0.49540 0.51363 0.52403 RFO step: Lambda=-2.84636971D-08. 1 2 3 0.00312637 0.00000837 0.00000000 0.00000499 0.00000005 0.00000005 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 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 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 2.83291 2.82883 2.80969 2.80838 2.80542 2.79570 2.65941 2.65013 1.92287 2.58396 2.58389 2.95563 2.91331 2.09283 2.86631 2.92926 2.09891 2.85005 2.09400 2.09536 2.09059 2.11399 2.90623 2.10719 2.09092 2.63538 2.74164 2.11730 2.08769 2.72716 2.68303 2.08630 2.09021 2.08522 2.93788 2.11798 2.09142 2.66651 2.86754 2.08970 2.08812 2.66340 2.07123 2.66696 2.07140 2.69502 2.07089 2.68044 2.68113 2.07091 2.67024 2.07145 2.66985 2.07167 2.07162 2.07168 1.97620 1.94483 1.97683 1.91730 1.95844 1.98045 1.90461 2.19014 2.18837 2.03325 1.98414 1.89478 1.86163 1.95442 1.88739 1.87626 1.91439 1.93945 1.85395 1.96386 1.91413 1.87432 1.91792 1.90844 1.89658 1.94639 1.93393 1.85910 1.93778 1.89388 1.94466 1.90680 1.89189 1.88793 1.91839 1.96859 1.88914 1.90459 1.90049 1.88122 2.13356 2.27918 1.87041 2.19001 1.90862 2.18433 1.92878 1.93663 1.90985 1.90030 1.89995 1.88750 1.87066 2.33802 2.07450 1.93889 1.93749 1.91368 1.87634 1.89639 1.89996 1.96636 1.95612 1.88216 1.90318 1.88941 1.86245 1.87042 2.27762 2.13514 1.94211 1.91372 1.88050 1.91368 1.93663 1.87575 2.07787 2.10328 2.10204 2.05127 2.12403 2.10789 2.11344 2.09031 2.07944 2.12130 2.12093 2.04028 2.11416 2.08502 2.08400 2.08866 2.10240 2.09209 2.08884 2.10322 2.09108 2.15775 2.01847 2.10696 2.15759 2.01833 2.10726 -1.07130 3.02430 1.00717 1.18128 -1.00630 -3.02343 0.79151 -1.39105 2.85892 -1.44459 2.65603 0.62282 1.00913 -1.12054 3.08281 -3.02180 1.13172 -0.94812 -1.03392 -3.12972 1.07674 3.02893 0.93312 -1.14360 1.01746 -1.09232 3.10942 -3.05775 1.11565 -0.96580 -2.83685 1.29204 -0.75281 1.26023 -0.89406 -2.93892 3.12789 0.00805 -0.02525 3.13809 -0.00291 3.13486 -3.13297 0.00479 0.00187 -3.13654 -0.00050 3.13874 0.73338 -1.40839 2.85210 2.88881 0.74704 -1.27566 -1.33032 2.81110 0.78840 1.01574 3.10385 -1.12573 -1.18918 0.89893 2.95254 3.02335 -1.17172 0.88189 2.87675 -0.28995 -1.23802 1.87847 0.84698 -2.31971 1.10575 -3.09054 -0.99062 -1.04877 1.03813 3.13805 3.12642 -1.06987 1.03005 -0.22879 2.92295 1.89042 -1.24103 -2.32498 0.82676 -1.00469 1.12658 -3.10260 1.16258 -2.98933 -0.93532 -3.07139 -0.94012 1.11389 3.13990 0.01997 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-0.00007 -0.00007 0.00005 -0.00009 0.00008 0.00000 0.00002 0.00000 0.00001 -0.00003 0.00000 0.00003 0.00001 0.00004 -0.00004 0.00010 -0.00003 0.00006 -0.00012 0.00007 -0.00007 0.00000 -0.00006 0.00007 -0.00008 0.00007 0.00000 0.00007 0.00001 0.00002 -0.00004 0.00002 -0.00010 0.00002 0.00002 0.00004 -0.00001 -0.00003 -0.00005 0.00004 -0.00006 0.00002 0.00008 0.00000 -0.00008 0.00001 0.00008 0.00006 -0.00001 -0.00009 -0.00006 -0.00001 0.00002 -0.00001 -0.00001 -0.00001 0.00010 0.00001 -0.00007 -0.00002 0.00010 -0.00002 0.00006 -0.00007 -0.00002 -0.00006 -0.00001 0.00003 -0.00002 -0.00006 -0.00004 0.00018 0.00000 0.00005 -0.00014 0.00002 0.00001 -0.00003 0.00001 0.00003 -0.00004 -0.00001 -0.00003 0.00005 0.00021 -0.00023 0.00002 0.00001 -0.00005 0.00004 -0.00002 -0.00001 0.00002 0.00000 0.00005 -0.00005 0.00000 -0.00002 0.00002 -0.00001 -0.00002 0.00004 0.00010 0.00011 0.00014 -0.00004 -0.00003 0.00000 -0.00013 -0.00003 0.00004 0.00000 0.00011 0.00017 0.00010 0.00009 0.00010 0.00001 0.00000 0.00001 0.00017 0.00016 0.00026 0.00009 0.00008 0.00018 -0.00014 -0.00019 -0.00021 -0.00016 -0.00021 -0.00023 -0.00040 -0.00037 -0.00033 -0.00046 -0.00042 -0.00038 -0.00033 -0.00039 0.00177 0.00171 0.00047 0.00007 -0.00162 -0.00203 -0.00001 0.00000 0.00007 0.00002 0.00019 0.00032 0.00032 0.00017 0.00031 0.00030 0.00015 0.00029 0.00028 -0.00008 -0.00004 -0.00016 -0.00005 -0.00001 -0.00013 -0.00007 -0.00003 -0.00015 -0.00014 -0.00007 -0.00019 -0.00012 -0.00031 -0.00024 -0.00006 -0.00006 -0.00002 -0.00007 -0.00007 -0.00004 -0.00004 -0.00004 -0.00001 -0.00041 -0.00006 -0.00053 -0.00018 -0.00054 -0.00018 -0.00003 0.00007 -0.00005 0.00000 0.00011 -0.00002 -0.00008 0.00003 -0.00010 0.00042 0.00036 0.00014 0.00007 -0.00016 -0.00014 0.00015 0.00017 -0.00038 -0.00002 -0.00040 -0.00003 0.00006 0.00002 0.00008 0.00005 0.00059 0.00053 0.00044 0.00059 0.00052 0.00044 0.00047 0.00040 0.00032 0.00042 0.00032 -0.00004 -0.00014 -0.00600 -0.00579 -0.00591 -0.00570 -0.00578 -0.00556 -0.00006 -0.00008 -0.00003 -0.00004 0.00007 0.00001 0.00016 0.00011 -0.00001 0.00004 0.00000 0.00005 0.00023 0.00035 0.00003 0.00015 -0.00019 -0.00011 0.00002 0.00010 -0.00003 -0.00005 -0.00015 -0.00017 -0.00007 -0.00002 -0.00015 -0.00010 2.83295 2.82878 2.80968 2.80836 2.80539 2.79563 2.65941 2.65015 1.92284 2.58395 2.58391 2.95557 2.91332 2.09285 2.86629 2.92936 2.09892 2.85001 2.09402 2.09534 2.09061 2.11400 2.90624 2.10720 2.09095 2.63537 2.74161 2.11728 2.08772 2.72720 2.68300 2.08628 2.09019 2.08521 2.93793 2.11799 2.09145 2.66651 2.86755 2.08973 2.08811 2.66340 2.07122 2.66697 2.07138 2.69497 2.07088 2.68038 2.68116 2.07090 2.67028 2.07142 2.66981 2.07165 2.07162 2.07168 1.97622 1.94476 1.97675 1.91735 1.95834 1.98053 1.90461 2.19016 2.18837 2.03326 1.98410 1.89478 1.86165 1.95442 1.88742 1.87622 1.91449 1.93942 1.85401 1.96374 1.91420 1.87425 1.91792 1.90839 1.89664 1.94631 1.93400 1.85910 1.93785 1.89390 1.94468 1.90677 1.89192 1.88783 1.91841 1.96861 1.88918 1.90458 1.90045 1.88118 2.13360 2.27912 1.87043 2.19010 1.90862 2.18425 1.92878 1.93671 1.90991 1.90030 1.89985 1.88745 1.87065 2.33804 2.07449 1.93888 1.93748 1.91378 1.87635 1.89632 1.89994 1.96646 1.95610 1.88223 1.90310 1.88939 1.86240 1.87042 2.27765 2.13511 1.94205 1.91368 1.88068 1.91368 1.93668 1.87561 2.07789 2.10329 2.10200 2.05128 2.12406 2.10785 2.11342 2.09028 2.07949 2.12151 2.12070 2.04030 2.11417 2.08497 2.08404 2.08864 2.10240 2.09212 2.08884 2.10327 2.09103 2.15775 2.01845 2.10698 2.15758 2.01830 2.10730 -1.07120 3.02441 1.00731 1.18124 -1.00633 -3.02343 0.79137 -1.39108 2.85896 -1.44459 2.65614 0.62299 1.00923 -1.12045 3.08291 -3.02179 1.13171 -0.94811 -1.03375 -3.12957 1.07700 3.02902 0.93321 -1.14341 1.01732 -1.09251 3.10921 -3.05791 1.11544 -0.96603 -2.83725 1.29168 -0.75314 1.25977 -0.89449 -2.93930 3.12756 0.00766 -0.02348 3.13980 -0.00244 3.13492 -3.13459 0.00276 0.00186 -3.13655 -0.00043 3.13875 0.73357 -1.40807 2.85241 2.88898 0.74735 -1.27535 -1.33017 2.81138 0.78868 1.01566 3.10381 -1.12589 -1.18922 0.89893 2.95241 3.02328 -1.17175 0.88173 2.87661 -0.29001 -1.23821 1.87835 0.84667 -2.31995 1.10569 -3.09060 -0.99064 -1.04884 1.03805 3.13801 3.12638 -1.06991 1.03004 -0.22920 2.92289 1.88988 -1.24121 -2.32552 0.82657 -1.00473 1.12665 -3.10265 1.16259 -2.98923 -0.93534 -3.07147 -0.94010 1.11379 3.14032 0.02033 -0.00962 -3.12961 3.14029 -0.00446 0.00799 -3.13676 -0.00341 -3.14119 3.14078 0.00300 -3.13980 0.00422 -0.00165 -3.14082 3.06391 -1.09922 0.93712 -1.03583 1.08422 3.12056 0.98396 3.10402 -1.14283 -3.13934 0.00244 -0.00254 3.13924 -1.61322 1.48764 2.54990 -0.63242 0.48071 -2.70162 0.00001 -3.14103 3.13918 -0.00186 0.00081 -3.14097 -3.14096 0.00044 0.00043 -3.14097 3.14148 0.00008 3.10570 -0.04403 0.00305 3.13650 -3.10441 0.04687 -0.00173 -3.13364 -0.00327 3.13498 -3.13677 0.00148 0.00044 -3.13863 3.13242 -0.00665 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000024 0.000006 0.021179 0.003127 0.002500 0.001667 0.010000 0.006667 YES YES NO YES -1.236108e-07 Optimization completed on the basis of negligible forces. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 1 1 1 2 2 2 3 3 3 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 9 10 10 12 12 13 13 14 14 14 15 15 15 16 17 17 17 18 18 19 19 20 20 21 21 22 23 23 24 24 25 26 5 6 9 8 12 15 11 16 42 25 26 7 8 27 11 14 28 10 29 30 31 32 12 33 34 11 13 35 36 16 18 37 38 39 17 40 41 19 21 43 44 20 45 22 46 22 47 23 24 48 25 49 26 50 51 52 1.4991 1.497 1.4868 1.4861 1.4846 1.4794 1.4073 1.4024 1.0175 1.3674 1.3673 1.5641 1.5417 1.1075 1.5168 1.5501 1.1107 1.5082 1.1081 1.1088 1.1063 1.1187 1.5379 1.1151 1.1065 1.3946 1.4508 1.1204 1.1048 1.4432 1.4198 1.104 1.1061 1.1035 1.5547 1.1208 1.1067 1.4111 1.5174 1.1058 1.105 1.4094 1.096 1.4113 1.0961 1.4261 1.0959 1.4184 1.4188 1.0959 1.413 1.0962 1.4128 1.0963 1.0963 1.0963 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 5 5 6 8 8 12 11 11 16 25 1 1 1 7 7 8 1 1 1 11 11 14 5 5 5 10 10 29 2 2 2 5 5 31 1 1 1 12 12 33 7 7 11 3 3 6 2 2 2 9 9 35 10 10 16 6 6 6 37 37 38 2 2 2 17 17 40 3 3 13 15 15 15 21 21 43 13 13 20 16 16 22 18 18 22 17 17 23 19 19 20 21 21 25 21 21 26 4 4 23 4 4 24 1 1 1 2 2 2 3 3 3 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 6 9 9 12 15 15 16 42 42 26 7 8 27 8 27 27 11 14 28 14 28 28 10 29 30 29 30 30 5 31 32 31 32 32 12 33 34 33 34 34 11 13 13 6 10 10 9 35 36 35 36 36 16 18 18 37 38 39 38 39 39 17 40 41 40 41 41 13 19 19 21 43 44 43 44 44 20 45 45 22 46 46 22 47 47 23 24 24 20 48 48 25 49 49 26 50 50 23 51 51 24 52 52 113.2279 111.4305 113.2638 109.8533 112.2101 113.4714 109.1263 125.4858 125.3843 116.4968 113.6826 108.5628 106.6633 111.9799 108.1393 107.5019 109.6863 111.1224 106.2236 112.5208 109.6713 107.3908 109.8889 109.3458 108.6658 111.5197 110.8058 106.5187 111.0268 108.5116 111.4206 109.2519 108.3975 108.1704 109.9157 112.7919 108.2397 109.1252 108.8898 107.7862 122.2439 130.5876 107.1665 125.4786 109.3559 125.1527 110.5108 110.9606 109.4264 108.8794 108.8589 108.1461 107.181 133.9587 118.8601 111.09 111.01 109.646 107.5064 108.6553 108.8596 112.6642 112.0777 107.84 109.044 108.2551 106.7107 107.1674 130.4979 122.3343 111.2748 109.6481 107.7446 109.6456 110.9604 107.4723 119.0532 120.5088 120.4379 117.5289 121.6982 120.773 121.0909 119.7659 119.1432 121.5415 121.5201 116.8992 121.1324 119.4629 119.4046 119.6713 120.4588 119.8682 119.6816 120.5058 119.8103 123.6299 115.65 120.7198 123.6209 115.6416 120.7373 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 6 6 6 9 9 9 5 5 5 9 9 9 5 5 5 6 6 6 12 12 12 15 15 15 8 8 8 15 15 15 8 8 8 12 12 12 16 16 42 42 11 11 42 42 26 26 25 25 1 1 1 8 8 8 27 27 27 1 1 1 7 7 7 27 27 27 1 1 14 14 28 28 1 1 1 11 11 11 28 28 28 5 5 29 29 30 30 1 1 1 33 33 33 34 34 34 7 7 13 13 7 7 11 11 10 10 18 18 10 10 16 16 2 2 2 40 40 40 41 41 41 3 3 13 13 15 15 43 43 44 44 13 13 45 45 16 16 46 46 18 18 47 47 17 17 24 24 17 17 23 23 21 21 49 49 21 21 50 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 13 13 13 13 13 13 13 13 15 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 21 21 21 21 23 23 23 23 24 24 24 5 5 5 5 5 5 6 6 6 6 6 6 9 9 9 9 9 9 8 8 8 8 8 8 12 12 12 12 12 12 15 15 15 15 15 15 11 11 11 11 16 16 16 16 25 25 26 26 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 14 14 14 14 14 14 14 14 14 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 11 11 11 11 13 13 13 13 16 16 16 16 18 18 18 18 17 17 17 17 17 17 17 17 17 19 19 19 19 21 21 21 21 21 21 20 20 20 20 22 22 22 22 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 7 8 27 7 8 27 11 14 28 11 14 28 12 33 34 12 33 34 5 31 32 5 31 32 9 35 36 9 35 36 17 40 41 17 40 41 6 10 6 10 13 19 13 19 23 51 24 52 10 29 30 10 29 30 10 29 30 2 31 32 2 31 32 2 31 32 3 10 3 10 3 10 37 38 39 37 38 39 37 38 39 11 13 11 13 11 13 2 35 36 2 35 36 2 35 36 3 6 3 6 16 18 16 18 3 19 3 19 20 45 20 45 21 43 44 21 43 44 21 43 44 22 46 22 46 23 24 23 24 23 24 22 47 22 47 20 48 20 48 19 48 19 48 25 49 25 49 26 50 26 50 4 51 4 51 4 52 4 -61.3809 173.2796 57.7065 67.6826 -57.6569 -173.23 45.3499 -79.7016 163.8039 -82.7691 152.1794 35.6849 57.8189 -64.2019 176.6322 -173.1366 64.8426 -54.3233 -59.2391 -179.32 61.6927 173.5449 53.464 -65.5233 58.2963 -62.5854 178.1566 -175.1962 63.922 -55.336 -162.5393 74.0286 -43.133 72.2061 -51.2259 -168.3876 179.2146 0.461 -1.4469 179.7995 -0.1668 179.614 -179.5061 0.2746 0.1071 -179.7107 -0.0284 179.8363 42.0195 -80.6947 163.4132 165.5166 42.8024 -73.0897 -76.2217 161.0641 45.172 58.1974 177.8373 -64.4996 -68.1348 51.5051 169.1683 173.2253 -67.1348 50.5283 164.8255 -16.6128 -70.9333 107.6284 48.5286 -132.9097 63.3546 -177.0751 -56.7584 -60.0899 59.4803 179.7971 179.1306 -61.2992 59.0175 -13.1085 167.4726 108.3129 -71.1059 -133.2116 47.3696 -57.5647 64.548 -177.7657 66.6111 -171.2762 -53.5899 -175.9777 -53.865 63.8213 179.903 1.1444 -0.5589 -179.3175 179.9345 -0.2473 0.4489 -179.7329 -0.1733 -179.9759 179.9762 0.1735 -179.9009 0.2401 -0.0993 -179.9582 175.5151 -63.0108 53.6676 -59.3823 62.0918 178.7701 56.35 177.8241 -65.4975 -179.895 0.1212 -0.143 179.8732 -92.087 85.5672 146.4375 -35.9083 27.8733 -154.4725 0.0044 -179.9635 179.8634 -0.1044 0.043 -179.9652 -179.9731 0.0188 0.0253 -179.9666 179.9933 0.0014 177.9307 -2.5428 0.1729 179.6995 -177.8587 2.6918 -0.1004 -179.55 -0.1853 179.6237 -179.7147 0.0944 0.0292 -179.8289 179.4826 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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0.00018 0.00023 0.01835 0.00023 0.00245 0.00019 0.00000 -0.00005 0.00218 0.00006 0.00005 0.00196 0.00182 0.00005 0.00017 -0.00047 0.00006 -0.00005 -0.00008 0.00019 -0.00004 0.00180 -0.00050 0.00072 0.00004 0.00008 0.00003 0.00003 0.00002 0.00004 0.00003 0.00000 -0.00015 -0.00174 0.00111 0.00152 -0.00038 -0.00044 -0.00009 -0.00107 -0.00183 0.00445 -0.00569 -0.00111 -0.00138 -0.00304 -0.00607 -0.00346 0.00217 -0.00826 -0.01068 -0.00013 0.01679 -0.00423 0.00000 0.00174 0.00854 0.01999 -0.01025 -0.00042 0.00421 -0.06248 0.00660 -0.00286 -0.02912 -0.02940 0.00382 0.03611 -0.10543 0.00835 0.01240 -0.00330 -0.01655 -0.00604 -0.01317 0.02821 0.00597 -0.02034 0.03695 0.01253 -0.01717 -0.09804 -0.00708 -0.00021 0.05024 -0.04780 -0.03060 0.00619 -0.01697 -0.01401 -0.01920 0.00066 0.00159 -0.00106 0.16307 0.00082 0.00336 -0.00034 0.00066 0.00757 0.00004 -0.00146 0.00020 0.00025 0.00039 0.05031 0.11177 -0.08808 0.01148 -0.14602 0.00933 -0.05583 -0.37756 -0.15486 0.15001 -0.06743 0.32786 0.05102 0.16649 0.03058 0.10829 -0.06450 -0.01500 0.14606 -0.02629 0.47005 0.37083 0.27629 -0.01080 0.66642 -0.09048 0.12170 0.18918 -0.03667 -0.11513 0.12491 -0.12117 0.14901 0.14345 -0.18466 0.22662 -0.46950 -0.03356 -0.06749 0.01134 0.09638 0.07615 -0.18171 -0.15552 0.32163 -0.05485 -0.24252 -0.24862 0.10201 -0.02183 -0.50954 -1.07065 0.03830 0.13891 -0.14177 0.02991 0.04797 0.18958 -0.18582 0.11568 -0.24421 0.24263 0.15227 -1.11102 -0.98366 -0.16090 -0.00473 -0.03745 1.13337 -0.42460 -0.33634 1.25974 0.26094 -0.40058 -0.06586 -0.09875 0.56250 -0.28985 0.01312 0.17697 0.05333 0.00122 0.37697 -0.39967 -0.36712 -0.16519 0.15377 0.21145 0.65189 0.32927 -0.06120 0.49512 -0.01356 0.80785 0.26298 0.20346 -0.21381 -0.20444 -0.13069 -0.38558 -1.45414 -0.99647 0.31401 -0.04232 0.53065 0.66773 0.49242 -0.04440 -1.43088 0.87854 -0.24121 0.28417 -0.22310 0.14071 0.26909 0.17208 0.21710 0.85390 -0.62827 -1.53637 1.10895 -0.47909 -0.09728 0.74655 0.26270 0.68908 0.40125 -0.09094 -0.37069 -0.12351 0.38552 1.13642 0.63208 0.25006 -0.00237 0.78927 0.46476 -0.23443 0.56834 -0.12449 -0.09756 -0.18442 -0.22515 0.00285 -0.00442 0.03490 0.02096 -0.08127 -0.23907 0.30428 0.99691 -0.20851 0.91045 0.26242 0.69788 -0.17431 -0.50676 -0.17916 -1.42412 0.57123 0.25214 -1.20949 -0.14966 0.94210 -0.96041 -0.49242 1.37083 0.04026 -0.17850 0.34997 0.03646 0.01799 -0.53400 0.23415 -0.32050 -0.22933 -0.12394 2.29046 -0.19827 -0.85319 -0.15868 2.13579 0.67445 0.11645 -0.11185 -0.04511 -0.09605 -0.05867 -0.05533 0.01955 -0.06545 0.03998 0.06618 -0.02403 -0.02100 -0.01094 -0.03545 0.00740 0.02499 0.00151 0.07334 0.00127 -0.00195 -0.00407 0.00341 -0.00097 0.00740 -0.00145 -0.00039 -0.13041 -0.00129 -0.00509 -0.00347 1 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 N 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 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 1 3.0908 3.0184 -0.8650 4.4059 -183.4123 -147.0350 -152.7043 0.6110 -2.3447 -8.3658 -22.3618 14.0155 8.3463 0.6110 -2.3447 -8.3658 462.1352 -32.4371 3.8706 24.0158 144.8376 -81.0699 -5.7223 10.6045 1.1097 6.2633 -20143.1296 -2717.2349 -711.9479 -873.0368 4.2660 -151.5208 -98.3768 52.7391 -41.2961 -3155.0960 -3049.8914 -586.5860 -162.5889 -43.7008 -18.1106 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 320.2621999999998 AuxInfo=1/0/N:14,20,22,18,19,23,24,17,25,26,15,12,9,7,8,6,21,5,13,10,16,11,4,3,2,1/E:(6,7)(9,10)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,9.3,10.3,17.3,19.3,20.3,21.3,22.3,23.2/rA:52NNNN2CCCCCC3C3CC3CCC3CC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s1;s1;s5;s2s5;s1;s7;s3s6s10;s2s9;s10;s6;s2;s3s13;s15;s13;s16;s18;s17;s19s20;s21;s21;s4s23;s4s24;s5;s6;s7;s7;s8;s8;s9;s9;s12;s12;s14;s14;s14;s15;s15;s3;s17;s17;s18;s19;s20;s22;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4441610 0.0752369 0.0673801 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= 288 288 289 290 290 MxSgAt= 52 MxSgA2= 52. 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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= 21736 NPrTT= 110370 LenC2= 17308 LenP2D= 53115. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 312 RedAO= T EigKep= 6.29D-04 NBF= 312 NBsUse= 312 1.00D-06 EigRej= -1.00D+00 NBFU= 312 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= 289 289 290 290 291 MxSgAt= 52 MxSgA2= 52. 1 Closed 1 0 1 -1071.08607554123 -1071.19905098852 -0.112975447286 -1071.40065345157 -0.201602463052 -1070.90601920096 0.494634250605 -1071.41475994318 -0.508740742221 -1071.47113614883 -0.056376205642 -1071.47139276153 -0.000256612700 -1071.47141319683 -0.000020435306 -1071.47142760649 -0.000014409659 -1071.47167043887 -0.000242832376 -1071.47168338269 -0.000012943820 -1071.47168035405 0.000003028635 -1071.47168387618 -0.000003522130 -1071.47168396781 -0.000000091626 -1071.47168396876 -0.000000000956 -1071.47168396898 -0.000000000219 -1071.47168396899 -0.000000000006 -1071.47168397 17 1.066499978868e+03 -6.861347296008e+03 2.537557635655e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 314430 IEndB= 314430 NGot= 402653184 MDV= 402453051 LenX= 402453051 LenY= 402355266 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. 1.21601447e+00 1.18753749e+00 -3.40300308e-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 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.001362007 -0.004581911 -0.012570670 -0.006413401 0.013931363 0.011152378 -0.014724189 -0.018221283 0.010178225 -0.011309003 -0.002887418 0.002000294 -0.003282082 0.002998002 0.010114932 -0.002871536 0.006644550 0.000794882 -0.010774696 -0.005979347 -0.002687996 0.004298129 -0.002621149 -0.001615769 -0.002515792 0.004305270 0.002886188 0.008283604 0.001625485 -0.001708902 0.001220115 -0.002060422 -0.006089580 0.003372832 -0.010826101 -0.005576011 0.004158257 0.011879763 -0.004292978 -0.000277528 0.007133710 0.003626214 0.013004713 -0.009487648 -0.002559252 0.003302048 0.003210814 -0.002088182 0.004460938 -0.004377719 -0.006443881 -0.012562211 0.002749519 0.004504926 -0.006498700 0.018355899 -0.001152023 0.011286428 -0.010054579 -0.002379906 0.008774635 0.000510350 -0.008400022 0.005278172 -0.018293688 0.001791647 -0.002134447 -0.003533248 0.003308223 -0.004995024 0.002264687 0.000310544 -0.003198974 -0.003579698 0.003354497 -0.005452976 0.002488698 -0.000025559 -0.004559588 -0.003502352 -0.006815546 -0.003681074 -0.002979200 0.007146534 -0.000966998 0.002069756 0.002912454 -0.000426452 0.001025516 0.002513859 0.000812862 0.001283646 -0.002474763 -0.001780750 0.003315010 -0.001375138 -0.000934607 -0.000847152 -0.000068353 -0.000154516 -0.001015948 0.002738062 -0.000215854 0.002095441 0.003972771 0.002262669 0.000730365 0.002179630 0.000892033 -0.003921666 0.003134623 0.008173926 0.002280390 -0.001192848 -0.002694392 0.003127168 -0.002322717 0.000071966 0.004172000 -0.000306037 0.002299417 0.001050971 -0.003617321 0.010181995 0.011926025 -0.006315181 -0.002329560 0.001816258 0.002581006 -0.001545468 0.003608825 0.004972870 -0.003812352 -0.004192607 0.002313089 0.006940806 0.003117713 -0.003416242 0.000302063 -0.005571915 0.001014433 0.004139089 -0.001977624 -0.001228599 0.004302001 -0.004076318 0.001281035 0.001351584 0.005072428 -0.003884215 -0.000170275 -0.000105666 -0.000123063 -0.000249846 -0.000094964 -0.000052563 0.018355899 0.005684616 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1071.47989598790 -1071.47994261242 -0.000046624517 -1071.47994277325 -0.000000160832 -1071.47994279407 -0.000000020822 -1071.47994281715 -0.000000023081 -1071.47994281748 -0.000000000322 -1071.47994281749 -0.000000000013 -1071.47994281751 -0.000000000016 -1071.47994282 8 1.065984033364e+03 -6.835930425391e+03 2.525115837065e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 314430 IEndB= 314430 NGot= 402653184 MDV= 402453051 LenX= 402453051 LenY= 402355266 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -14.036470 -13.996158 -13.993807 -13.990637 -9.943474 -9.935421 -9.935292 -9.934131 -9.930975 -9.928256 -9.928074 -9.927520 -9.920901 -9.919888 -9.919252 -9.915540 -9.915374 -9.908108 -9.899640 -9.895519 -9.894061 -9.893485 -9.890426 -9.890279 -9.890048 -9.889463 -0.892141 -0.862976 -0.861384 -0.828469 -0.755867 -0.753095 -0.723864 -0.710371 -0.695038 -0.691296 -0.676405 -0.658100 -0.651423 -0.628637 -0.608212 -0.577417 -0.575394 -0.571450 -0.556916 -0.539809 -0.532850 -0.519237 -0.504877 -0.479564 -0.470073 -0.456258 -0.449320 -0.445440 -0.439907 -0.421709 -0.419516 -0.415225 -0.410158 -0.405974 -0.397051 -0.391375 -0.383349 -0.382292 -0.377901 -0.374964 -0.369880 -0.361020 -0.358806 -0.352615 -0.342497 -0.340051 -0.336847 -0.331917 -0.329284 -0.324356 -0.319267 -0.314314 -0.310134 -0.303470 -0.298051 -0.288265 -0.286797 -0.282601 -0.280424 -0.247332 -0.239980 -0.234471 -0.200127 -0.191433 -0.174293 -0.170739 -0.163815 -0.059521 -0.049922 -0.036148 -0.005066 0.032837 0.051975 0.067258 0.073973 0.074486 0.084709 0.086385 0.091147 0.101846 0.104003 0.108847 0.113242 0.118328 0.121295 0.125064 0.128244 0.133394 0.134580 0.136492 0.139050 0.143628 0.145103 0.147477 0.148745 0.149483 0.151348 0.161213 0.164567 0.167299 0.169806 0.174374 0.180157 0.184124 0.189295 0.190769 0.192362 0.198137 0.205650 0.207944 0.213159 0.214982 0.222547 0.227365 0.229191 0.234485 0.237049 0.243250 0.252646 0.258191 0.262991 0.269991 0.274953 0.277817 0.279056 0.283852 0.289716 0.291155 0.296032 0.299926 0.308182 0.317630 0.319799 0.325274 0.328230 0.330716 0.333023 0.340867 0.344787 0.346806 0.352549 0.353133 0.357142 0.363762 0.366144 0.371283 0.374652 0.380442 0.386197 0.387277 0.389108 0.397287 0.399146 0.404636 0.407482 0.411016 0.415093 0.415983 0.421183 0.429766 0.432021 0.440850 0.444778 0.446633 0.454468 0.459299 0.467007 0.477163 0.488487 0.491861 0.498181 0.502645 0.508826 0.514293 0.530084 0.546704 0.550330 0.558759 0.569267 0.580924 0.588326 0.592694 0.602522 0.611587 0.615145 0.623518 0.629211 0.631688 0.636893 0.640683 0.668587 0.677339 0.694131 0.704456 0.705423 0.712555 0.727373 0.752055 0.785663 0.801093 0.806374 0.819780 0.831015 0.835274 0.843063 0.846680 0.877330 0.883089 0.887471 0.917200 0.928348 0.933333 0.936182 0.940733 0.944863 0.954584 0.960515 0.972012 0.982077 0.990536 1.002973 1.008931 1.011077 1.022727 1.029425 1.041102 1.062073 1.069572 1.084978 1.086402 1.107184 1.115305 1.124031 1.130447 1.144302 1.150427 1.157865 1.167922 1.182311 1.191825 1.201970 1.216042 1.227130 1.242048 1.259946 1.267110 1.279232 1.289414 1.301211 1.323823 1.353516 1.386066 1.433183 1.463957 1.485228 1.496654 1.533322 1.553702 1.600313 1.639329 22.333409 22.358031 22.493965 22.505887 22.525214 22.549899 22.576997 22.579296 22.589062 22.606660 22.624877 22.638085 22.652826 22.660609 22.669151 22.679391 22.697115 22.700985 22.720799 22.721981 22.773433 22.831077 31.509964 31.529691 31.546359 31.560873 22.045034 22.046837 22.048992 22.048844 15.958459 15.955686 15.955739 15.955790 15.953893 15.958234 15.958311 15.954065 15.957348 15.957087 15.957266 15.953940 15.954259 15.956052 15.955288 15.952311 15.956685 15.955065 15.955507 15.953723 15.956380 15.956108 1.790843 1.661090 1.810106 1.767922 1.543412 1.604103 1.559135 1.510404 1.496603 1.656796 1.588604 1.666128 1.614071 1.503689 1.550786 1.450611 1.443453 1.550226 1.582487 1.566358 1.425933 1.477059 1.412884 1.341785 1.217813 1.200737 1.198670 1.282240 1.366684 1.300453 1.215921 1.163333 1.231998 1.246228 1.265125 1.230051 1.200464 1.316612 1.213749 1.276318 1.156598 1.185927 1.174629 1.222896 1.222527 1.259847 1.366300 1.318141 1.233996 1.308550 1.265865 1.329110 1.319822 1.279996 1.371248 1.421930 1.423547 1.328815 1.400973 1.382352 1.157422 1.151873 1.869614 1.320225 1.486571 1.695210 1.620246 1.662401 1.415154 1.450217 1.556547 1.581124 1.337273 1.435345 1.031631 1.615127 1.334576 1.202422 1.200566 1.214559 1.202279 1.279158 1.165176 1.486527 1.399123 1.339966 1.309812 1.494603 1.227479 1.285843 1.255928 1.271848 1.273033 1.288053 1.285444 1.206781 1.334398 1.333180 1.250318 1.194792 1.157012 1.372740 1.465716 1.333439 1.503821 1.368939 1.399707 1.345271 1.137794 1.324706 1.443631 1.475689 1.570972 1.303896 1.524439 1.324580 1.472827 1.671190 1.377959 1.489167 1.769703 1.402425 1.352699 1.317219 1.297925 1.255010 1.513804 1.470944 1.582779 1.448118 1.830211 1.904251 1.617004 1.844359 1.827075 1.976907 1.641539 1.845448 1.662198 1.517174 1.757793 1.810036 1.668184 1.907774 1.930704 1.815137 1.880678 1.726043 1.898655 1.858717 1.928896 2.084684 1.796554 1.951894 1.854715 2.242067 1.888823 1.835249 1.999424 1.928963 2.245808 2.287507 2.266855 2.129040 2.260562 2.019312 1.907854 1.908353 2.167922 2.294440 2.333900 2.074119 2.145006 2.184608 2.090646 1.623836 2.081889 2.063935 2.146739 2.178343 2.545172 2.947255 2.021091 1.973869 2.511533 2.529229 2.097511 2.083301 2.134479 2.636183 2.001904 2.017763 2.210867 2.348418 2.579675 2.508302 2.254764 2.529061 2.312011 2.395892 2.388607 2.456049 2.720392 2.840496 2.640902 2.571589 2.707987 2.600127 2.891869 2.875528 2.823494 2.613740 2.707681 2.872786 2.637438 2.827461 2.931886 2.905208 2.796706 2.980070 2.881231 3.010907 2.992440 2.883025 2.760187 2.974934 2.716319 2.702749 2.839658 2.787470 2.685309 2.797365 2.710320 2.805124 2.586208 2.675986 2.654277 2.746420 2.670327 2.662529 2.617899 2.799799 2.849382 2.952992 2.950862 2.922558 3.009926 2.935932 2.756707 2.947460 2.732182 2.990222 3.033167 2.927879 3.542911 3.548630 3.685345 3.508075 3.615223 3.727428 57.408863 57.407786 57.408107 57.406848 57.406326 57.407236 57.411542 57.412999 57.404914 57.402003 57.404581 57.386928 57.394244 57.392746 57.391981 57.396011 57.397918 57.392428 57.384764 57.394766 57.389127 57.388551 80.070281 80.071632 80.072737 80.071435 1.065984033364D+03 PT9280.300S 2017-11-14T19:57:36.000+01:00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 1 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 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 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 1.15950 0.83073 0.83556 0.79207 0.92488 1.12656 0.92873 0.12984 0.30346 0.06243 1.15953 0.83072 0.83859 0.78881 0.92418 1.11947 0.93017 0.11936 0.29455 0.08513 1.15910 0.83113 0.82099 0.74550 1.00291 0.98849 1.13866 0.19305 0.16970 0.43151 1.15976 0.83036 0.89217 0.72843 1.15390 0.91424 0.85715 0.25739 0.00447 0.20075 1.17437 0.81400 0.72652 0.60081 0.88711 0.83397 0.85829 0.06732 0.06807 0.10341 1.17433 0.81400 0.72553 0.62035 0.79773 0.88721 0.91868 0.05111 0.07572 0.09850 1.17419 0.81412 0.71779 0.65057 0.89096 0.88842 0.92342 0.12409 0.15270 0.21331 1.17434 0.81411 0.72896 0.66700 0.86340 0.93810 0.82428 0.09388 0.21557 0.11875 1.17433 0.81413 0.73000 0.64225 0.85957 0.94302 0.82711 0.07634 0.21670 0.12051 1.17422 0.81384 0.73967 0.39484 0.90122 0.89316 0.84970 -0.03888 -0.08178 0.17034 1.17432 0.81389 0.74974 0.36195 0.80116 0.94521 0.83625 0.00369 -0.06140 0.21068 1.17434 0.81413 0.73111 0.64129 0.89260 0.86399 0.87215 0.10124 0.12908 0.13143 1.17427 0.81377 0.74812 0.45619 0.88641 0.92914 0.82524 -0.09064 -0.06117 0.17203 1.17423 0.81421 0.72799 0.68647 0.92124 0.90687 0.89172 0.21441 0.22064 0.16934 1.17437 0.81414 0.73546 0.62913 0.79437 0.92038 0.90376 0.05377 0.19768 0.12655 1.17432 0.81391 0.75808 0.31266 0.94180 0.80705 0.84457 -0.04046 0.03286 0.16252 1.17424 0.81411 0.72203 0.69203 0.87771 0.91448 0.89484 0.09881 0.23089 0.15828 1.17432 0.81400 0.74956 0.53718 0.92108 0.91802 0.80090 0.16744 0.10108 0.24462 1.17430 0.81411 0.74627 0.51669 0.90517 0.92628 0.81998 0.15377 0.07459 0.24863 1.17436 0.81413 0.75131 0.51388 0.89501 0.93242 0.79977 -0.00278 0.16890 0.21452 1.17441 0.81393 0.76194 0.36409 0.92269 0.87900 0.78292 -0.18862 -0.11252 0.09086 1.17437 0.81415 0.75317 0.51715 0.91200 0.91349 0.79762 0.12229 0.00405 0.21342 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22.70099 22.72080 22.72198 22.77343 22.83108 31.50996 31.52969 31.54636 31.56087 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 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66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 1 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 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 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 1.15943 0.83083 0.82959 0.77439 0.93670 1.13442 0.93077 0.13010 0.30894 0.05832 1.15940 0.83087 0.82982 0.76073 0.94416 1.13497 0.93175 0.12023 0.29094 0.07638 1.15911 0.83113 0.82049 0.75090 1.00137 0.98681 1.13539 0.19405 0.17595 0.42763 1.15981 0.83031 0.89521 0.74262 1.14129 0.91654 0.85065 0.25856 -0.02386 0.23512 1.17437 0.81399 0.72793 0.59396 0.88736 0.83612 0.86022 0.06133 0.07358 0.10684 1.17434 0.81400 0.72590 0.62252 0.79619 0.88151 0.92225 0.04369 0.07073 0.09731 1.17422 0.81413 0.71776 0.65984 0.88123 0.88556 0.92091 0.12778 0.15236 0.20581 1.17433 0.81411 0.72924 0.66085 0.86703 0.93716 0.82805 0.08872 0.22449 0.11320 1.17431 0.81414 0.73036 0.63611 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-0.14745 0.12134 1.17441 0.81418 0.75293 0.53025 0.90808 0.90168 0.79261 0.12111 0.01053 0.21816 1.17438 0.81404 0.75205 0.55224 0.92593 0.90005 0.79236 0.10344 0.12792 0.21255 1.17438 0.81403 0.75148 0.55385 0.91419 0.90475 0.80009 -0.01647 0.21030 0.24695 1.17444 0.81418 0.76871 0.49326 0.89185 0.89995 0.78548 0.14572 0.14743 0.21190 1.17444 0.81418 0.76864 0.49344 0.94183 0.86565 0.77006 0.17491 0.12759 0.20368 0.51883 0.25230 0.51561 0.27910 0.50877 0.24032 0.51196 0.27606 0.51597 0.27966 0.51113 0.28161 0.51179 0.27660 0.51589 0.28643 0.50939 0.30504 0.51754 0.28417 0.51096 0.26376 0.51063 0.29074 0.50935 0.25328 0.51140 0.29468 0.51618 0.25985 0.49449 0.20950 0.51413 0.26732 0.51034 0.26227 0.51639 0.25161 0.51555 0.25706 0.51656 0.26574 0.51635 0.26487 0.51378 0.25000 0.51398 0.25234 0.51647 0.24591 0.51653 0.24613 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 N N N N C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H -0.093489 -0.079246 -0.482820 -0.006267 -0.135686 -0.148436 -0.539601 -0.437175 -0.401904 0.166653 0.155696 -0.349026 0.147305 -0.707496 -0.337562 0.203104 -0.572259 -0.424346 -0.372628 -0.257363 0.508669 -0.223930 -0.354958 -0.353555 -0.332933 -0.334422 0.228862 0.205293 0.250911 0.211984 0.204368 0.207268 0.211605 0.197677 0.185573 0.198289 0.225288 0.198626 0.237363 0.193920 0.223970 0.296011 0.218556 0.227387 0.231995 0.227387 0.217706 0.218776 0.236218 0.233676 0.237623 0.237341 0.00000 1.19223323e+00 1.18078713e+00 -4.03234903e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 3.0304 3.0013 -1.0249 4.3865 -184.6357 -145.9833 -153.7143 1.6685 -2.0115 -7.8901 -23.1912 15.4611 7.7301 1.6685 -2.0115 -7.8901 467.4409 -33.2103 1.9370 18.7526 142.4522 -86.4690 -0.6970 11.8845 -0.2523 2.7190 -20646.1220 -2713.7857 -696.1851 -854.4304 8.5843 -118.4582 -99.2769 58.0311 -41.1371 -3173.1605 -3160.8811 -592.8403 -143.7106 -33.0227 -15.3311 0 -1071.4799428 4.584E-9 1.444E-5 -17.2421165,11.494972,5.7471444,1.2405104,-1.4955307,-5.8660789 C01 [X(C22H26N4)] 1.1922332 1.1807871 -0.4032349 @ 0.000011917 -0.000000201 0.000012323 -0.000002390 0.000020804 -0.000004114 -0.000026230 -0.000005936 -0.000087967 0.000017177 0.000002185 -0.000006165 0.000004359 -0.000000975 -0.000025261 -0.000025997 -0.000015247 -0.000017410 0.000024750 0.000010103 0.000016684 -0.000011469 0.000003142 -0.000022972 0.000009464 0.000000973 0.000002093 -0.000008700 0.000040539 -0.000000052 0.000027937 0.000003400 0.000045098 -0.000012413 -0.000014883 0.000036310 -0.000021026 -0.000013378 0.000008014 0.000006716 -0.000002227 -0.000040716 0.000032909 0.000007867 -0.000000957 0.000009267 0.000012646 0.000025893 -0.000013385 0.000007314 0.000008344 0.000011975 0.000002622 -0.000004970 0.000011722 -0.000008903 -0.000003635 0.000000046 -0.000006397 0.000006821 -0.000021842 -0.000024284 0.000027969 -0.000002992 0.000011357 0.000002699 0.000018637 -0.000001370 -0.000010835 0.000022324 0.000011464 -0.000008734 -0.000012207 -0.000004549 0.000006166 -0.000014745 -0.000009932 0.000006429 -0.000003318 0.000003112 0.000005653 0.000001324 -0.000006160 -0.000005361 -0.000001912 -0.000009998 -0.000004483 -0.000009860 0.000000216 -0.000006788 0.000001958 -0.000000630 0.000011201 -0.000007014 -0.000004915 0.000004331 -0.000003055 -0.000003725 -0.000003368 -0.000000906 -0.000003253 -0.000006402 -0.000002058 -0.000006063 -0.000013615 0.000000527 0.000001602 -0.000013976 -0.000012400 0.000007016 0.000007098 -0.000004916 0.000006011 0.000001751 0.000000548 0.000007320 0.000015996 -0.000007324 -0.000001528 -0.000002808 -0.000005361 -0.000001133 0.000004070 0.000010469 0.000003518 0.000035153 0.000007198 -0.000014371 -0.000011774 0.000006365 -0.000004306 -0.000013579 -0.000000650 0.000004479 0.000005898 -0.000002702 0.000003108 0.000002650 0.000001815 0.000004194 0.000005453 0.000002032 0.000001463 0.000003549 0.000000045 0.000002740 0.000004266 -0.000001762 -0.000006757 0.000001824 -0.000002343 -0.000001393 0.000002632 -0.000002505 -0.000006681 -0.000000428 320.2621999999998 AuxInfo=1/0/N:14,20,22,18,19,23,24,17,25,26,15,12,9,7,8,6,21,5,13,10,16,11,4,3,2,1/E:(6,7)(9,10)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,9.3,10.3,17.3,19.3,20.3,21.3,22.3,23.2/rA:52NNNN2CCCCCC3C3CC3CCC3CC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s1;s1;s5;s2s5;s1;s7;s3s6s10;s2s9;s10;s6;s2;s3s13;s15;s13;s16;s18;s17;s19s20;s21;s21;s4s23;s4s24;s5;s6;s7;s7;s8;s8;s9;s9;s12;s12;s14;s14;s14;s15;s15;s3;s17;s17;s18;s19;s20;s22;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2079 CBGUSER 000206451 EM64L-G09RevD.01 14-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 150 C1[X(C22H26N4)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 320.2621999999998 0 1 AuxInfo=1/0/N:14,20,22,18,19,23,24,17,25,26,15,12,9,7,8,6,21,5,13,10,16,11,4,3,2,1/E:(6,7)(9,10)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,9.3,10.3,17.3,19.3,20.3,21.3,22.3,23.2/rA:52NNNN2CCCCCC3C3CC3CCC3CC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s1;s1;s5;s2s5;s1;s7;s3s6s10;s2s9;s10;s6;s2;s3s13;s15;s13;s16;s18;s17;s19s20;s21;s21;s4s23;s4s24;s5;s6;s7;s7;s8;s8;s9;s9;s12;s12;s14;s14;s14;s15;s15;s3;s17;s17;s18;s19;s20;s22;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-6454.inp" -scrdir="/scratch/" chk=000206451-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 000206451 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 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 (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| 0.000243 0.000032 0.123756 0.023993 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -6.068562e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2173.3506437890 312 728 312 93 93 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 52 52 52 1.00e+00 60 F C22H26N4 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 0 320.2621999999998 AuxInfo=1/0/N:14,20,22,18,19,23,24,17,25,26,15,12,9,7,8,6,21,5,13,10,16,11,4,3,2,1/E:(6,7)(9,10)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,9.3,10.3,17.3,19.3,20.3,21.3,22.3,23.2/rA:52NNNN2CCCCCC3C3CC3CCC3CC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s1;s1;s5;s2s5;s1;s7;s3s6s10;s2s9;s10;s6;s2;s3s13;s15;s13;s16;s18;s17;s19s20;s21;s21;s4s23;s4s24;s5;s6;s7;s7;s8;s8;s9;s9;s12;s12;s14;s14;s14;s15;s15;s3;s17;s17;s18;s19;s20;s22;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4441610 0.0752369 0.0673801 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= 21736 NPrTT= 110370 LenC2= 17308 LenP2D= 53115. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 312 RedAO= T EigKep= 6.29D-04 NBF= 312 NBsUse= 312 1.00D-06 EigRej= -1.00D+00 NBFU= 312 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= 289 290 290 290 291 MxSgAt= 52 MxSgA2= 52. 1 Closed 1 0 1 -1071.11267211009 -1071.24647025290 -0.133798142803 -1071.41399800615 -0.167527753256 -1071.40594464364 0.008053362507 -1071.47785883884 -0.071914195196 -1071.47966307569 -0.001804236846 -1071.47979541122 -0.000132335535 -1071.47982833271 -0.000032921490 -1071.47990397703 -0.000075644319 -1071.47991525161 -0.000011274580 -1071.47991035601 0.000004895596 -1071.47991692449 -0.000006568477 -1071.47991707376 -0.000000149269 -1071.47991707607 -0.000000002308 -1071.47991707624 -0.000000000167 -1071.47991707628 -0.000000000040 -1071.47991708 16 1.065984151870e+03 -6.835930732342e+03 2.525116019606e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 314950 IEndB= 314950 NGot= 402653184 MDV= 402452531 LenX= 402452531 LenY= 402354746 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= 52. Will process 53 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=11 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= 402652348 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= 670000000 NMat= 159 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= 159 NMatS0= 159 NMatT0= 0 NMatD0= 159 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 159 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 156 vectors produced by pass 0 Test12= 2.04D-14 1.00D-09 XBig12= 5.43D+02 9.54D+00. AX will form 156 AO Fock derivatives at one time. 156 vectors produced by pass 1 Test12= 2.04D-14 1.00D-09 XBig12= 1.68D+02 2.00D+00. 156 vectors produced by pass 2 Test12= 2.04D-14 1.00D-09 XBig12= 8.68D-01 1.00D-01. 156 vectors produced by pass 3 Test12= 2.04D-14 1.00D-09 XBig12= 6.83D-04 4.14D-03. 92 vectors produced by pass 4 Test12= 2.04D-14 1.00D-09 XBig12= 1.03D-07 3.19D-05. 6 vectors produced by pass 5 Test12= 2.04D-14 1.00D-09 XBig12= 5.14D-12 1.88D-07. 2 vectors produced by pass 6 Test12= 2.04D-14 1.00D-09 XBig12= 2.41D-15 3.25D-09. InvSVY: IOpt=1 It= 1 EMax= 3.55D-14 Solved reduced A of dimension 724 with 159 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 262.26 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 343.291 -21.462 275.265 21.207 21.257 168.233 529.903 -33.226 550.359 58.562 74.812 305.009 (Enter /mnt/data/applications/G09/g09/l716.exe) PT12153.100S 2017-11-14T20:48:36.000+01:00 -14.03647 -13.99616 -13.99380 -13.99064 -9.94347 -9.93542 -9.93529 -9.93413 -9.93097 -9.92826 -9.92807 -9.92752 -9.92090 -9.91989 -9.91925 -9.91554 -9.91537 -9.90811 -9.89964 -9.89551 -9.89406 -9.89348 -9.89042 -9.89027 -9.89005 -9.88947 -0.89214 -0.86297 -0.86138 -0.82847 -0.75587 -0.75310 -0.72386 -0.71037 -0.69504 -0.69130 -0.67641 -0.65810 -0.65142 -0.62864 -0.60821 -0.57742 -0.57539 -0.57145 -0.55691 -0.53981 -0.53285 -0.51924 -0.50488 -0.47956 -0.47007 -0.45626 -0.44932 -0.44544 -0.43991 -0.42171 -0.41951 -0.41522 -0.41016 -0.40597 -0.39705 -0.39137 -0.38335 -0.38229 -0.37790 -0.37496 -0.36988 -0.36102 -0.35881 -0.35261 -0.34250 -0.34005 -0.33685 -0.33192 -0.32928 -0.32436 -0.31927 -0.31431 -0.31013 -0.30347 -0.29805 -0.28826 -0.28680 -0.28260 -0.28042 -0.24733 -0.23998 -0.23447 -0.20013 -0.19143 -0.17429 -0.17074 -0.16381 -0.05952 -0.04992 -0.03615 -0.00506 0.03284 0.05197 0.06726 0.07398 0.07449 0.08471 0.08639 0.09115 0.10185 0.10401 0.10885 0.11325 0.11833 0.12130 0.12506 0.12825 0.13339 0.13458 0.13650 0.13905 0.14363 0.14510 0.14748 0.14874 0.14949 0.15135 0.16122 0.16457 0.16730 0.16981 0.17438 0.18016 0.18413 0.18930 0.19077 0.19236 0.19814 0.20565 0.20795 0.21316 0.21498 0.22255 0.22737 0.22919 0.23449 0.23705 0.24325 0.25265 0.25820 0.26299 0.27000 0.27496 0.27782 0.27906 0.28385 0.28972 0.29115 0.29604 0.29992 0.30819 0.31764 0.31980 0.32528 0.32823 0.33071 0.33302 0.34087 0.34478 0.34681 0.35255 0.35314 0.35714 0.36376 0.36614 0.37128 0.37465 0.38045 0.38620 0.38728 0.38911 0.39729 0.39916 0.40465 0.40749 0.41102 0.41510 0.41599 0.42119 0.42977 0.43202 0.44085 0.44478 0.44665 0.45447 0.45930 0.46701 0.47716 0.48849 0.49186 0.49818 0.50265 0.50883 0.51430 0.53009 0.54671 0.55032 0.55876 0.56927 0.58093 0.58833 0.59269 0.60253 0.61160 0.61515 0.62352 0.62922 0.63169 0.63690 0.64069 0.66859 0.67734 0.69414 0.70445 0.70543 0.71256 0.72736 0.75206 0.78566 0.80109 0.80638 0.81978 0.83102 0.83528 0.84307 0.84668 0.87733 0.88309 0.88747 0.91720 0.92835 0.93333 0.93618 0.94074 0.94486 0.95458 0.96052 0.97201 0.98208 0.99054 1.00296 1.00893 1.01108 1.02273 1.02942 1.04110 1.06208 1.06958 1.08498 1.08641 1.10718 1.11532 1.12403 1.13044 1.14430 1.15043 1.15786 1.16792 1.18230 1.19182 1.20197 1.21604 1.22714 1.24205 1.25995 1.26711 1.27923 1.28941 1.30122 1.32382 1.35351 1.38607 1.43319 1.46396 1.48523 1.49666 1.53333 1.55370 1.60032 1.63933 22.33341 22.35803 22.49397 22.50589 22.52522 22.54990 22.57700 22.57930 22.58906 22.60666 22.62488 22.63809 22.65283 22.66061 22.66915 22.67939 22.69712 22.70099 22.72080 22.72198 22.77344 22.83108 31.50996 31.52969 31.54636 31.56087 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 N N N N C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H -0.093535 -0.079283 -0.482803 -0.006277 -0.135564 -0.148351 -0.539729 -0.437256 -0.401978 0.166815 0.155709 -0.348970 0.147310 -0.707535 -0.337490 0.203052 -0.572275 -0.424394 -0.372613 -0.257369 0.508647 -0.223926 -0.354962 -0.353513 -0.332931 -0.334416 0.228825 0.205282 0.250910 0.211978 0.204367 0.207299 0.211635 0.197675 0.185554 0.198275 0.225295 0.198632 0.237364 0.193913 0.223956 0.296017 0.218553 0.227386 0.232002 0.227386 0.217708 0.218772 0.236222 0.233665 0.237622 0.237343 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 N N N N C C C C C C C C C C C C C C C C C C C C C C -0.093535 -0.079283 -0.186786 -0.006277 0.093261 0.056931 -0.076841 -0.025589 0.007332 0.166815 0.155709 0.034859 0.147310 -0.046244 0.080380 0.203052 -0.126336 -0.192392 -0.145228 -0.039661 0.508647 -0.005154 -0.118740 -0.119848 -0.095309 -0.097073 0.00000 -1.22386340e+00 -1.14130792e+00 -4.21711419e-01 3.43291028e+02 -2.14617258e+01 2.75264999e+02 2.12071132e+01 2.12570027e+01 1.68232579e+02 -4.6390 -0.0007 -0.0006 -0.0005 1.2087 3.7401 13.6003 20.1091 27.4049 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 13.2778 19.9989 27.1985 46.8404 56.8709 75.6210 94.4576 114.8704 137.5931 168.3956 177.8722 186.7025 194.8952 207.3505 228.3612 264.7675 297.6052 307.4318 320.7585 333.6939 338.3306 360.7264 370.3416 396.4076 417.3353 448.0017 469.0087 480.7108 493.5438 505.0683 525.1295 548.7521 574.4730 581.1645 593.7365 602.0098 650.9153 663.8377 668.1154 698.3518 717.6060 747.6990 750.3754 758.0466 775.7917 782.6152 790.7821 808.1663 827.6033 848.4917 849.0144 868.0852 886.2739 887.4001 903.2775 927.6766 945.2726 960.6601 963.1378 967.5052 975.1322 975.7349 1010.6163 1011.6717 1016.0770 1026.9243 1035.5575 1057.2065 1062.6656 1068.0649 1074.7718 1084.9783 1096.3464 1109.5909 1121.0796 1127.8296 1141.3721 1149.9093 1154.0998 1169.0992 1178.2930 1200.1202 1215.1167 1217.4148 1220.4607 1228.2030 1233.9379 1253.9790 1259.4901 1272.7278 1283.4864 1291.1919 1298.7174 1305.4226 1311.1593 1321.4974 1328.3674 1336.1852 1339.2924 1352.0458 1353.0267 1365.0693 1373.9329 1380.8827 1389.2780 1404.7539 1408.5809 1435.7314 1452.0064 1459.2148 1461.1821 1463.1187 1466.3925 1467.4526 1471.8023 1475.7362 1479.9467 1482.6789 1484.5985 1556.9591 1577.3379 1588.8699 1591.2850 1631.4269 2844.7101 2854.7226 2873.9759 2908.5362 2958.6957 2965.8841 2984.0951 2996.4065 3000.6557 3016.9759 3018.0942 3024.6159 3027.8918 3040.7347 3066.9583 3078.2024 3097.5798 3120.2952 3121.9118 3123.2915 3127.7032 3141.9401 3143.2902 3150.2728 3160.2126 3605.8800 4.5420 4.4755 4.1623 4.3292 3.8988 4.0976 3.1016 3.7350 4.3970 3.3614 1.2594 3.1326 2.5140 3.2698 3.2395 2.3715 3.4956 4.4830 2.6519 3.2058 3.2865 2.5823 2.4921 2.5969 3.2477 3.4702 4.1787 1.1986 3.2870 3.7653 3.4758 3.5682 3.8445 3.7288 4.6836 5.2323 3.8858 6.9165 3.6621 3.2941 3.4033 1.3528 3.4243 3.8642 2.4856 3.0728 1.3530 1.7986 3.8627 1.8451 1.8609 2.7241 1.8580 1.2496 3.1813 1.3866 2.0459 5.5908 1.4762 1.3014 2.3725 1.5359 2.0918 2.2926 1.7612 2.8324 2.1473 2.4448 2.1906 1.9162 2.2165 1.8989 1.6907 1.8410 2.5108 2.7873 2.0614 2.1614 2.0110 1.3226 1.3509 1.4875 1.4556 1.4101 1.6002 2.0280 1.6446 1.4015 1.4219 1.7619 1.2910 1.4207 1.4074 1.6055 5.4285 1.6715 1.4518 1.2850 1.2851 1.9449 1.5120 1.3782 1.4470 1.2885 1.3849 2.0290 3.9692 2.8332 1.0818 1.0608 1.1008 1.3098 2.0002 2.2681 1.1194 1.3081 1.9238 1.2489 1.0979 6.7525 6.8884 5.7321 6.4609 6.9983 1.0708 1.0703 1.0693 1.0681 1.0834 1.0595 1.0361 1.0876 1.0610 1.0931 1.0896 1.0921 1.0891 1.0881 1.1029 1.0984 1.1010 1.0847 1.0868 1.0880 1.0890 1.0950 1.0961 1.0994 1.1001 1.0802 0.0005 0.0011 0.0018 0.0056 0.0074 0.0138 0.0163 0.0290 0.0490 0.0562 0.0235 0.0643 0.0563 0.0828 0.0995 0.0980 0.1824 0.2496 0.1608 0.2103 0.2217 0.1980 0.2014 0.2404 0.3333 0.4104 0.5416 0.1632 0.4717 0.5659 0.5647 0.6331 0.7475 0.7420 0.9728 1.1172 0.9700 1.7958 0.9631 0.9465 1.0326 0.4456 1.1360 1.3083 0.8814 1.1089 0.4985 0.6921 1.5588 0.7826 0.7903 1.2095 0.8599 0.5798 1.5293 0.7031 1.0771 3.0399 0.8068 0.7177 1.3292 0.8615 1.2587 1.3825 1.0713 1.7599 1.3567 1.6100 1.4575 1.2879 1.5085 1.3170 1.1973 1.3355 1.8593 2.0889 1.5822 1.6839 1.5781 1.0650 1.1050 1.2623 1.2662 1.2313 1.4044 1.8025 1.4753 1.2984 1.3290 1.6815 1.2531 1.3955 1.3986 1.6120 5.4985 1.7198 1.5093 1.3517 1.3581 2.0947 1.6309 1.5131 1.6093 1.4476 1.5749 2.3590 4.6400 3.4409 1.3438 1.3308 1.3848 1.6521 2.5341 2.8776 1.4286 1.6784 2.4826 1.6177 1.4257 9.6443 10.0976 8.5260 9.6391 10.9743 5.1054 5.1389 5.2039 5.3239 5.5876 5.4913 5.4358 5.7532 5.6284 5.8622 5.8478 5.8865 5.8829 5.9278 6.1123 6.1323 6.2241 6.2225 6.2409 6.2534 6.2764 6.3689 6.3809 6.4284 6.4729 8.2749 0.0868 0.0663 0.7335 0.7083 0.3174 0.0873 1.7005 0.8130 1.1698 0.1525 0.0802 1.8410 0.6425 2.3842 0.1152 1.6617 2.8362 1.3793 0.7640 0.8661 0.7029 5.8884 0.1011 3.0411 11.1101 3.7276 0.0254 73.2548 9.5884 1.8920 29.4806 5.1047 8.0746 18.5358 0.9834 2.6344 6.5034 0.4946 3.1792 4.4761 3.1741 97.3155 0.8522 2.3318 6.3262 6.1532 0.5199 28.7652 2.0029 10.5303 10.7525 0.3585 4.4236 0.2198 0.2564 2.9018 7.9143 2.9474 0.0999 0.0370 2.0734 0.2174 7.8561 21.6384 6.6600 23.0083 20.3356 10.1614 5.6029 2.9123 3.2598 8.8816 2.2212 10.5940 25.7032 28.7854 78.9228 13.0914 38.6945 7.1657 9.8260 5.8021 4.2477 2.2464 5.3717 0.6783 15.3961 6.2484 24.4355 0.8076 2.5755 9.1824 10.5639 24.2925 4.8188 22.4334 35.3325 0.6793 20.6582 25.7465 8.5624 24.3706 14.7032 15.1177 0.4160 15.8903 15.3466 8.1829 3.3155 10.7629 15.4935 1.5983 6.2770 22.5641 6.0762 8.8509 9.3332 6.2522 9.3665 13.2069 0.3638 75.8473 3.0455 0.6291 45.6591 81.1229 136.7681 71.3884 33.8190 21.0659 26.8661 15.9947 16.8136 35.7907 7.9015 57.5038 40.2388 39.2122 24.6060 37.3912 36.1068 2.2809 8.0331 12.9991 4.4032 37.7250 56.7493 0.6756 37.1100 42.9054 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.02 -0.05 0.03 -0.01 -0.08 0.01 0.02 0.02 0.00 -0.07 0.11 -0.02 0.00 -0.05 0.03 -0.03 -0.02 0.04 0.02 -0.04 0.03 0.00 -0.08 0.02 -0.02 -0.07 0.03 0.03 -0.01 0.02 0.00 -0.01 0.02 -0.02 -0.08 0.02 0.06 0.01 -0.01 -0.05 0.01 0.05 -0.01 -0.07 -0.01 0.05 0.04 -0.02 -0.04 -0.04 -0.01 0.09 0.02 -0.03 0.07 0.06 -0.05 0.11 0.05 -0.05 -0.05 0.01 -0.01 0.11 0.07 -0.06 -0.11 -0.05 0.15 0.01 0.13 -0.17 -0.12 0.00 0.14 0.00 0.17 -0.17 0.00 -0.04 0.03 -0.04 -0.04 0.05 0.04 -0.05 0.04 0.03 -0.05 0.03 0.02 -0.08 0.02 -0.01 -0.08 0.02 -0.02 -0.07 0.03 -0.04 -0.07 0.03 -0.03 -0.09 0.02 -0.02 -0.09 0.02 -0.05 0.02 0.05 -0.05 0.02 0.05 -0.07 -0.01 0.07 0.01 -0.07 -0.04 0.00 -0.09 0.00 0.00 0.04 -0.01 -0.03 -0.03 -0.01 -0.08 -0.06 0.01 0.10 0.00 -0.02 0.06 0.08 -0.05 0.14 0.05 -0.07 0.12 0.09 -0.08 -0.16 -0.13 0.27 0.06 0.18 -0.30 -0.17 -0.05 0.26 0.04 0.26 -0.29 0.02 0.05 0.01 0.01 0.08 -0.02 -0.02 -0.04 0.03 0.06 -0.12 0.03 0.01 0.08 -0.01 0.02 0.02 0.03 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