Gaussian 09 GINC-KIMIK2075 CBGUSER 000104872 EM64L-G09RevD.01 4-Oct-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 362.2277999999997 1 1 AuxInfo=1/0/N:14,15,23,26,12,9,18,17,27,28,13,16,11,25,22,20,19,8,10,24,21,7,6,5,3,2,4,1/E:(1,2)/CRV:3.3,4.3,7.3,8.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,20.3,21.3,22.4,23.1/rA:48OOOOOO1N4CCCC3CC3CCC3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s7;s1s8;s8;s9;s11s12;s7;s7;s10;s11;s13;s16;s2s17;s1s6s19;s3s18s20;s16;s4s19;s5s24;s23s25;s2s3;s4s5;s8;s9;s9;s10;s12;s12;s14;s14;s14;s15;s15;s15;s17;s18;s23;s26;s27;s27;s28;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-19875.inp" -scrdir="/scratch/" chk=000104872.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 000104872 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 16 16 16 16 16 16 14 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 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 1 2 2 3 3 4 4 5 5 6 7 7 7 7 8 8 8 9 9 9 10 10 11 11 12 12 12 13 14 14 14 15 15 15 16 16 17 17 18 18 19 19 20 23 23 24 25 26 27 27 28 28 10 21 20 27 22 27 24 28 25 28 21 8 9 14 15 10 11 29 12 30 31 16 32 13 17 13 33 34 18 35 36 37 38 39 40 19 23 20 41 22 42 21 24 22 26 43 25 26 44 45 46 47 48 1.4493 1.4498 1.3807 1.4706 1.3747 1.473 1.3624 1.4805 1.3813 1.4655 1.1889 1.5499 1.5315 1.5165 1.5153 1.5601 1.5113 1.1294 1.5256 1.1303 1.113 1.5148 1.1154 1.3949 1.4274 1.5009 1.1207 1.1149 1.4248 1.1094 1.1044 1.1052 1.1037 1.1118 1.1069 1.4421 1.3715 1.3694 1.0875 1.3715 1.0898 1.4645 1.3683 1.4385 1.4311 1.0894 1.4522 1.3689 1.0911 1.0993 1.0991 1.1002 1.0995 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 20 22 24 25 8 8 8 9 9 14 7 7 7 10 10 11 7 7 7 12 12 30 1 1 1 8 8 16 8 8 13 9 9 9 13 13 33 11 11 12 7 7 7 35 35 36 7 7 7 38 38 39 10 10 19 11 11 20 13 13 22 16 16 21 2 2 17 1 1 6 3 3 18 16 16 26 4 4 19 5 5 24 23 23 25 2 2 2 3 3 45 4 4 4 5 5 47 1 2 3 4 5 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 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 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 27 27 27 28 28 28 28 28 28 21 27 27 28 28 9 14 15 14 15 15 10 11 29 11 29 29 12 30 31 30 31 31 8 16 32 16 32 32 13 17 17 13 33 34 33 34 34 12 18 18 35 36 37 36 37 37 38 39 40 39 40 40 19 23 23 20 41 41 22 42 42 21 24 24 17 22 22 6 19 19 18 20 20 26 43 43 19 25 25 24 26 26 25 44 44 3 45 46 45 46 46 5 47 48 47 48 48 111.4192 106.2285 106.4051 106.4863 106.7395 110.9354 108.6551 110.8027 110.1269 108.2187 108.0601 111.8073 109.8738 106.7256 113.2248 106.1778 108.7145 113.0708 108.211 109.3692 109.1323 110.4291 106.3848 108.9731 104.972 105.0094 114.7295 111.2381 111.2393 122.4018 116.2436 121.3545 115.2252 107.9079 110.5836 109.321 108.9004 104.3341 122.1663 121.4859 116.2685 111.4216 111.9178 111.5337 107.1696 106.9919 107.5403 112.1383 111.3711 111.5221 108.0849 107.0583 106.3776 107.3596 129.5431 123.0378 116.725 122.0125 121.2613 116.8146 121.5274 121.6575 109.9625 117.2306 132.7739 128.2294 109.8557 121.9141 115.6536 105.7089 138.6375 128.436 109.9018 121.6552 119.9556 122.0202 118.0216 130.3344 110.2174 119.4465 109.0922 127.8129 123.0918 117.2183 120.7012 122.08 107.6083 107.9944 107.9931 107.826 107.8254 117.2366 107.4513 107.5198 107.5146 108.347 108.2829 117.3366 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 21 21 21 10 10 27 27 20 20 20 27 27 22 22 22 28 28 24 24 24 28 28 25 25 25 9 9 9 14 14 14 15 15 15 8 8 8 14 14 14 15 15 15 8 8 8 9 9 9 15 15 15 8 8 8 9 9 9 14 14 14 7 7 7 11 11 11 29 29 29 7 7 10 10 29 29 7 7 7 30 30 30 31 31 31 1 1 8 8 32 32 8 8 17 17 8 8 13 13 9 9 33 33 34 34 11 11 12 12 10 10 23 23 10 10 19 19 11 11 41 41 13 13 42 42 16 16 24 24 16 16 21 21 2 2 17 17 16 16 43 43 4 4 19 19 5 5 24 24 1 1 1 1 1 2 2 2 2 2 3 3 3 3 3 4 4 4 4 4 5 5 5 5 5 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 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 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 19 20 20 20 20 23 23 23 23 24 24 24 24 25 25 25 25 10 10 10 21 21 20 20 27 27 27 22 22 27 27 27 24 24 28 28 28 25 25 28 28 28 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 16 16 16 16 16 16 13 13 13 13 17 17 17 17 13 13 13 13 13 13 18 18 18 18 19 19 19 19 23 23 23 23 20 20 20 20 22 22 22 22 21 21 21 21 24 24 24 24 22 22 22 22 26 26 26 26 25 25 25 25 26 26 26 26 8 16 32 6 19 17 22 3 45 46 18 20 2 45 46 19 25 5 47 48 24 26 4 47 48 10 11 29 10 11 29 10 11 29 12 30 31 12 30 31 12 30 31 35 36 37 35 36 37 35 36 37 38 39 40 38 39 40 38 39 40 1 16 32 1 16 32 1 16 32 13 17 13 17 13 17 13 33 34 13 33 34 13 33 34 19 23 19 23 19 23 12 18 12 18 20 41 20 41 11 18 11 18 11 18 22 42 22 42 21 24 21 24 26 43 26 43 2 22 2 22 3 20 3 20 1 6 1 6 4 25 4 25 3 18 3 18 25 44 25 44 5 26 5 26 23 44 23 44 -115.5776 7.7794 125.1628 172.6903 -7.3339 179.7814 0.0984 0.0544 -116.0993 116.2068 -178.7802 0.2525 -0.1906 116.0736 -116.4531 179.0287 -0.4778 1.0172 -115.4219 117.3791 0.8999 -178.4637 -1.1798 114.7144 -117.0353 73.5239 -53.0791 -170.7807 -165.2772 68.1199 -49.5817 -46.7036 -173.3065 68.9919 56.8162 -64.1918 -179.6871 -63.5125 175.4795 59.9843 178.5682 57.5602 -57.935 -55.4627 64.5155 -174.9538 66.2314 -173.7904 -53.2597 -175.7514 -55.7732 64.7575 -52.9335 68.337 -172.9909 -174.7672 -53.4966 65.1755 65.9999 -172.7295 -54.0574 -48.5937 -165.9239 66.7105 76.166 -41.1642 -168.5297 -164.6229 78.047 -49.3186 28.8605 -151.2731 -96.9396 82.9268 145.3191 -34.8145 -32.9224 -155.3743 91.0926 87.5622 -34.8898 -148.4228 -155.8329 81.7151 -31.818 -5.1463 172.0685 114.4377 -68.3475 -118.1974 59.0174 -6.0423 177.3156 174.098 -2.5442 -177.4464 2.1559 2.4216 -177.9761 7.4077 -175.7854 129.1 -54.093 -117.4877 59.3192 0.8748 -178.8888 -175.9556 4.2808 0.8534 179.032 -176.5847 1.594 -178.3358 1.0603 -1.5073 177.8888 179.5756 -0.7757 -0.0299 179.6188 179.7103 0.7788 -0.5264 -179.4579 3.8011 -176.2319 -173.9925 5.9745 179.9294 -0.6023 -2.403 177.0652 -0.229 178.8809 -179.9357 -0.8257 0.4034 -179.8711 -179.0166 0.7089 -0.2702 179.1296 -179.8383 -0.4384 179.8362 0.1147 0.5541 -179.1674 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 288 288 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 48 48 48 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= 112276 LenC2= 19043 LenP2D= 59817. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 320 RedAO= T EigKep= 2.95D-04 NBF= 320 NBsUse= 320 1.00D-06 EigRej= -1.00D+00 NBFU= 320 Using GEDIIS/GDIIS optimizer. local minimum Step number 10 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00221 0.00256 0.00300 0.00440 0.00858 0.00942 0.00973 0.01107 0.01171 0.01341 0.01452 0.01545 0.01623 0.01741 0.01816 0.01846 0.01952 0.01961 0.02013 0.02025 0.02068 0.02117 0.02142 0.02249 0.02261 0.02280 0.03027 0.03612 0.03714 0.04296 0.04679 0.04884 0.04894 0.05172 0.05406 0.05595 0.05750 0.05771 0.05844 0.05898 0.06145 0.06344 0.07411 0.07445 0.07531 0.08193 0.08294 0.08454 0.09625 0.09740 0.09877 0.10586 0.11406 0.11435 0.11678 0.11709 0.12652 0.14285 0.15626 0.15923 0.15985 0.15998 0.16000 0.16000 0.16005 0.16012 0.16059 0.16211 0.16926 0.17598 0.21413 0.22279 0.22605 0.23084 0.23755 0.23964 0.24076 0.24431 0.24765 0.24846 0.24961 0.24994 0.25014 0.25397 0.25811 0.27507 0.27705 0.29217 0.29373 0.29880 0.30574 0.30870 0.31113 0.31327 0.31544 0.31861 0.32030 0.32081 0.32300 0.32465 0.32553 0.32936 0.32985 0.33104 0.33164 0.33209 0.33315 0.33667 0.33737 0.33753 0.33790 0.34291 0.34681 0.34693 0.34839 0.34893 0.34901 0.35135 0.35963 0.36312 0.36777 0.37282 0.38359 0.39350 0.39611 0.40878 0.41555 0.43199 0.46664 0.46840 0.48002 0.48706 0.48992 0.49247 0.50003 0.50580 0.51120 1.04147 RFO step: Lambda=-1.89016862D-06. 1 2 3 0.00176772 0.00000210 0.00000000 0.00000148 0.00000052 0.00000052 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 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 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1.95052 1.92222 1.92016 1.83346 1.87648 1.98700 1.92533 1.91642 2.13042 2.04352 2.10892 1.99186 1.86468 1.92929 1.92069 1.90426 1.84734 2.12629 2.10029 2.05312 1.91104 1.89770 1.89802 1.91440 1.92561 1.91676 1.91266 1.91863 1.88823 1.92978 1.91163 1.90237 1.88219 2.26396 2.13613 2.05288 2.12533 2.10489 2.05909 2.11269 2.11140 1.93650 2.06187 2.28424 2.23059 1.93038 2.12220 2.10245 1.84369 2.33696 2.23019 1.93037 2.12249 2.08301 2.12381 2.07627 2.25822 1.93985 2.08506 1.92121 2.21801 2.14390 2.05625 2.12068 2.10621 1.86917 1.90334 1.90321 1.90168 1.90213 1.98107 1.86625 1.89519 1.89581 1.90917 1.90917 1.98451 -2.07682 0.06860 2.10920 3.09030 -0.06367 3.13861 0.00304 -0.00598 -2.06133 2.04984 -3.12865 -0.00503 0.00673 2.06318 -2.04979 3.11147 -0.01905 0.03164 -2.02666 2.09028 0.02186 -3.10761 -0.03269 2.01644 -2.08257 1.29293 -0.93927 -2.99730 -2.87817 1.17282 -0.88522 -0.80241 -3.03461 1.19054 1.07742 -1.02613 -3.06832 -1.00974 -3.11329 1.12771 -3.06632 1.11331 -0.92888 -0.89143 1.19995 -2.99665 1.20665 -2.98516 -0.89858 -3.01632 -0.92494 1.16164 -0.83963 1.28468 -2.92295 -2.94928 -0.82497 1.25059 1.24343 -2.91545 -0.83989 -1.19507 3.03575 0.87227 0.99679 -1.05557 3.06413 3.11572 1.06336 -1.10012 0.49810 -2.67086 -1.70960 1.40464 2.49256 -0.67639 -0.70399 -2.83100 1.45012 1.34632 -0.78069 -2.78275 -2.78766 1.36852 -0.63355 -0.04701 3.04896 2.05477 -1.13245 -2.06013 1.03584 -0.14444 3.08899 3.02552 -0.02424 -3.08169 0.04605 0.03290 -3.12255 0.23646 -2.99459 2.33235 -0.89870 -1.93112 1.12101 -0.00197 3.13759 -3.05550 0.08406 0.00919 3.11842 -3.09085 0.01839 -3.10704 0.01952 -0.01688 3.10968 3.13197 -0.01624 0.00406 3.13903 3.14074 0.01890 0.00118 -3.12065 0.03272 -3.12367 -3.07114 0.05566 -3.13777 -0.00805 -0.03615 3.09358 0.00129 3.12620 -3.13471 -0.00980 0.00493 3.13614 -3.12205 0.00917 -0.00170 3.12838 -3.13346 -0.00338 3.13307 0.00176 0.00503 -3.12628 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000235 0.000049 0.008684 0.001767 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.544426e-06 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 1 1 2 2 3 3 4 4 5 5 6 7 7 7 7 8 8 8 9 9 9 10 10 11 11 12 12 12 13 14 14 14 15 15 15 16 16 17 17 18 18 19 19 20 23 23 24 25 26 27 27 28 28 10 21 20 27 22 27 24 28 25 28 21 8 9 14 15 10 11 29 12 30 31 16 32 13 17 13 33 34 18 35 36 37 38 39 40 19 23 20 41 22 42 21 24 22 26 43 25 26 44 45 46 47 48 1.4765 1.4708 1.4067 1.4947 1.4031 1.4938 1.3926 1.502 1.4057 1.49 1.2313 1.5707 1.5508 1.5292 1.5252 1.5677 1.5267 1.1086 1.5308 1.1002 1.1036 1.5241 1.1055 1.4204 1.4302 1.5235 1.1058 1.1081 1.4258 1.0977 1.1013 1.1009 1.1014 1.0986 1.1011 1.4244 1.4019 1.3913 1.0923 1.3924 1.0935 1.4739 1.3977 1.4151 1.4278 1.0951 1.419 1.3985 1.0925 1.1017 1.1017 1.1016 1.101 -DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-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 = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = -0.0002|-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 = -0.0001|-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 = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 10 20 22 24 25 8 8 8 9 9 14 7 7 7 10 10 11 7 7 7 12 12 30 1 1 1 8 8 16 8 8 13 9 9 9 13 13 33 11 11 12 7 7 7 35 35 36 7 7 7 38 38 39 10 10 19 11 11 20 13 13 22 16 16 21 2 2 17 1 1 6 3 3 18 16 16 26 4 4 19 5 5 24 23 23 25 2 2 2 3 3 45 4 4 4 5 5 47 1 2 3 4 5 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 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 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 27 27 27 28 28 28 28 28 28 21 27 27 28 28 9 14 15 14 15 15 10 11 29 11 29 29 12 30 31 30 31 31 8 16 32 16 32 32 13 17 17 13 33 34 33 34 34 12 18 18 35 36 37 36 37 37 38 39 40 39 40 40 19 23 23 20 41 41 22 42 42 21 24 24 17 22 22 6 19 19 18 20 20 26 43 43 19 25 25 24 26 26 25 44 44 3 45 46 45 46 46 5 47 48 47 48 48 110.3625 105.7487 105.9386 105.7091 106.094 109.5004 108.5011 112.2204 110.8319 108.0728 107.7164 111.6867 109.9978 104.2401 114.1959 106.1415 110.0326 112.1421 105.5035 106.4142 110.6512 111.7496 110.1225 110.0268 105.0564 107.5159 113.8163 110.3186 109.8108 122.0564 117.088 120.8377 114.1438 106.8256 110.5401 110.0285 109.112 105.8503 121.8334 120.3351 117.6309 109.5044 108.7254 108.7373 109.6898 110.3347 109.8197 109.5744 109.9367 108.1803 110.5689 109.5351 109.0039 107.8388 129.718 122.3907 117.6189 121.7679 120.6084 117.977 121.0484 120.9744 110.9572 118.1369 130.8739 127.8009 110.6052 121.593 120.4676 105.6287 133.893 127.7777 110.6045 121.61 119.3489 121.6833 118.9619 129.3826 111.1488 119.4658 110.0804 127.0789 122.837 117.8131 121.5091 120.6749 107.102 109.0547 109.0491 108.9585 108.9843 113.4964 106.9338 108.5875 108.6196 109.3881 109.3912 113.696 -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 = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 = 0.0|-DE/DX = 0.0|-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 = 0.0001|-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 = -0.0001|-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 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 21 21 21 10 10 27 27 20 20 20 27 27 22 22 22 28 28 24 24 24 28 28 25 25 25 9 9 9 14 14 14 15 15 15 8 8 8 14 14 14 15 15 15 8 8 8 9 9 9 15 15 15 8 8 8 9 9 9 14 14 14 7 7 7 11 11 11 29 29 29 7 7 10 10 29 29 7 7 7 30 30 30 31 31 31 1 1 8 8 32 32 8 8 17 17 8 8 13 13 9 9 33 33 34 34 11 11 12 12 10 10 23 23 10 10 19 19 11 11 41 41 13 13 42 42 16 16 24 24 16 16 21 21 2 2 17 17 16 16 43 43 4 4 19 19 5 5 24 1 1 1 1 1 2 2 2 2 2 3 3 3 3 3 4 4 4 4 4 5 5 5 5 5 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 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 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 19 20 20 20 20 23 23 23 23 24 24 24 24 25 25 25 10 10 10 21 21 20 20 27 27 27 22 22 27 27 27 24 24 28 28 28 25 25 28 28 28 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 16 16 16 16 16 16 13 13 13 13 17 17 17 17 13 13 13 13 13 13 18 18 18 18 19 19 19 19 23 23 23 23 20 20 20 20 22 22 22 22 21 21 21 21 24 24 24 24 22 22 22 22 26 26 26 26 25 25 25 25 26 26 26 8 16 32 6 19 17 22 3 45 46 18 20 2 45 46 19 25 5 47 48 24 26 4 47 48 10 11 29 10 11 29 10 11 29 12 30 31 12 30 31 12 30 31 35 36 37 35 36 37 35 36 37 38 39 40 38 39 40 38 39 40 1 16 32 1 16 32 1 16 32 13 17 13 17 13 17 13 33 34 13 33 34 13 33 34 19 23 19 23 19 23 12 18 12 18 20 41 20 41 11 18 11 18 11 18 22 42 22 42 21 24 21 24 26 43 26 43 2 22 2 22 3 20 3 20 1 6 1 6 4 25 4 25 3 18 3 18 25 44 25 44 5 26 5 26 23 44 23 -118.882 4.0146 120.9462 177.2516 -3.7808 179.7813 0.1233 -0.2697 -118.0374 117.5256 -179.2338 -0.2493 0.3173 118.1479 -117.5204 178.3256 -1.0589 1.7516 -116.1853 119.7089 1.2023 -178.1063 -1.8052 115.6064 -119.2564 74.1019 -53.785 -171.7186 -164.812 67.3011 -50.6325 -45.9092 -173.7961 68.2703 61.6366 -58.8947 -175.8891 -58.0281 -178.5594 64.4462 -175.8455 63.6232 -53.3711 -51.1765 68.6571 -171.803 69.0851 -171.0813 -51.5414 -172.8804 -53.0468 66.4931 -48.0337 73.677 -167.395 -168.8717 -47.161 71.767 71.3296 -166.9597 -48.0317 -68.4148 173.9972 50.0463 57.1885 -60.3995 175.6496 178.5881 61.0001 -62.9508 28.5332 -152.9964 -97.9536 80.5168 142.821 -38.7086 -40.2233 -162.0706 83.2199 77.2774 -44.5699 -159.2794 -159.6164 78.5363 -36.1732 -2.6942 174.6722 117.7287 -64.9048 -118.0463 59.3201 -8.2241 177.0447 173.3619 -1.3692 -176.6096 2.6028 1.8805 -178.9071 13.4434 -171.6891 133.5113 -51.6212 -110.7682 64.0993 -0.1285 179.7576 -175.0765 4.8096 0.4421 178.6085 -177.1591 1.0072 -177.9781 1.1294 -0.9472 178.1603 179.4309 -0.945 0.2089 179.833 179.9642 1.0803 0.0779 -178.8059 2.0086 -179.2263 -175.8529 2.9122 -179.7648 -0.4242 -2.0295 177.3111 0.0821 179.1396 -179.6006 -0.5431 0.2973 179.679 -178.8347 0.547 -0.0864 179.257 -179.54 -0.1965 179.4914 0.1042 0.2643 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = 0.0002|-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 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 0 362.2277999999997 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2.404129 0.000000 2.348618 6.306884 6.331634 3.379687 5.476630 0.000000 3.099571 6.245130 6.509856 7.273702 8.057139 5.297499 0.000000 2.494601 5.032337 5.707309 5.956118 6.561195 4.562371 1.570736 0.000000 2.935930 6.574180 6.311923 7.318464 8.526725 4.753102 1.550782 2.549193 0.000000 1.476517 5.661017 6.453620 4.905803 5.653439 3.575443 2.597042 1.567662 3.195144 0.000000 3.009158 3.763562 4.186050 5.747705 6.487420 4.454655 2.537401 1.526747 2.920949 2.598163 0.000000 3.535654 5.712136 5.030116 7.289216 8.581792 4.820866 2.556898 3.039991 1.530791 3.914342 2.573236 0.000000 3.402137 4.196351 3.760250 6.356765 7.459131 4.497505 2.906151 2.578852 2.563662 3.537673 1.420402 1.523535 0.000000 4.544641 6.311072 6.532289 8.428347 9.008387 6.643172 1.529169 2.515937 2.535737 3.904718 3.033506 3.007366 3.291821 0.000000 3.541576 7.557568 7.989453 7.826209 8.515041 5.859487 1.525228 2.570121 2.489738 2.947707 3.899584 3.870224 4.381065 2.466609 0.000000 2.381621 5.140693 6.355989 3.763025 4.161753 3.600838 3.969809 2.590374 4.599522 1.524097 3.139250 5.035920 4.269025 5.078229 4.363477 0.000000 3.912647 2.512688 3.633121 5.381198 5.737467 4.961138 3.810701 2.522924 4.350425 3.319872 1.430227 3.884051 2.479076 4.091252 5.057856 3.199536 0.000000 4.499176 3.637581 2.510196 6.597453 7.747639 5.010536 4.312761 3.882880 3.865283 4.751287 2.469060 2.523700 1.425828 4.488640 5.802000 5.197910 2.873822 0.000000 2.345957 5.192620 6.149211 2.522442 3.624952 2.490983 4.810482 3.525780 5.028851 2.383673 3.662444 5.259933 4.470167 6.021558 5.314249 1.424407 3.683315 5.160715 0.000000 4.844082 1.406705 2.317022 5.640105 6.095631 5.386986 4.916405 3.793148 5.171589 4.540649 2.413743 4.323392 2.803638 5.060011 6.279528 4.319612 1.391280 2.450911 4.455651 0.000000 1.470790 5.732004 6.120131 3.246213 4.926409 1.231340 4.441729 3.522631 4.223420 2.419630 3.610486 4.456609 3.990032 5.790124 4.977188 2.388098 4.090748 4.726279 1.473871 4.764853 0.000000 5.086065 2.320020 1.403065 6.238989 7.102942 5.404959 5.117290 4.321685 4.978237 5.127376 2.796429 3.794887 2.415489 5.225551 6.589236 5.186355 2.449707 1.392430 5.123422 1.415114 5.042210 0.000000 3.757270 5.233261 6.892517 4.212583 3.763712 4.894535 4.777990 3.350876 5.692095 2.649313 3.909690 6.119924 5.222332 5.635065 5.061454 1.401902 3.568546 6.070871 2.476626 4.691637 3.722122 5.819698 0.000000 3.723433 5.293343 6.485976 1.392584 2.314959 3.247009 6.136462 4.754281 6.392071 3.701860 4.721302 6.496989 5.547798 7.259786 6.644207 2.420768 4.374066 6.002502 1.397672 4.908889 2.611874 5.689583 2.835003 0.000000 4.714326 5.355451 6.994888 2.319202 1.405656 4.634561 6.678054 5.192018 7.212526 4.274058 5.247555 7.361986 6.298528 7.648633 7.114829 2.767492 4.625505 6.759705 2.432729 5.215147 3.857940 6.254622 2.420273 1.418985 0.000000 4.768056 5.344914 7.207502 3.646973 2.510364 5.334232 6.143985 4.659628 6.956124 3.911406 4.944403 7.238437 6.195934 6.975179 6.477262 2.442574 4.303247 6.822301 2.865134 5.142488 4.321705 6.341618 1.427827 2.474126 1.398462 0.000000 6.887660 1.494747 1.493785 6.620376 6.993966 6.860630 7.144461 6.100053 7.214089 6.764533 4.670114 6.100563 4.673180 7.150791 8.556710 6.360672 3.680244 3.680314 6.208382 2.313978 6.518354 2.313238 6.613687 6.284046 6.517223 6.693771 0.000000 5.948885 6.307654 7.572153 1.501970 1.490039 4.880391 8.424037 7.004792 8.629590 6.006722 6.796916 8.589811 7.537455 9.488943 8.944926 4.661083 6.184987 7.704319 3.687158 6.373431 4.664981 7.137720 4.684187 2.308210 2.314589 3.684121 7.090476 0.000000 3.418129 5.111247 6.145296 6.389238 6.592044 5.468307 2.133744 1.108592 3.460515 2.157046 2.172443 3.965559 3.407280 2.589115 2.807551 2.800893 2.679282 4.596460 4.014600 4.040912 4.340277 4.817024 3.077733 5.085166 5.223596 4.418508 6.328966 7.257320 0.000000 2.111519 6.782600 6.595372 6.620579 7.990362 3.866239 2.127775 2.703223 1.100184 2.760981 3.197795 2.177533 2.970500 3.449884 2.689557 4.152075 4.560488 4.228291 4.390305 5.409801 3.411506 5.274153 5.384163 5.768929 6.706156 6.585909 7.453509 7.986755 3.716916 0.000000 3.854690 7.573170 7.184243 8.347263 9.577194 5.631365 2.142471 3.483900 1.103628 4.117767 3.948938 2.193935 3.496257 2.765700 2.616773 5.586308 5.372392 4.696111 6.051110 6.169916 5.185974 5.892418 6.641913 7.430771 8.250277 7.949736 8.158809 9.676815 4.255943 1.806609 0.000000 2.093967 6.681184 7.529198 5.566061 6.174931 4.237521 2.769933 2.209793 3.520665 1.105476 3.540563 4.565180 4.443775 4.098189 2.504165 2.164946 4.297458 5.740642 3.114342 5.579636 3.145596 6.184669 2.984920 4.352093 4.800772 4.293676 7.830514 6.603741 2.512174 3.051491 4.231152 0.000000 3.705608 6.185384 5.196357 7.280255 8.836932 4.512839 3.465247 3.883847 2.132174 4.450305 3.360406 1.105827 2.167495 4.071377 4.612364 5.515932 4.584659 2.759922 5.472569 4.844080 4.437901 4.106005 6.722934 6.668627 7.692371 7.753051 6.395691 8.657773 4.898057 2.374931 2.616622 5.112382 0.000000 4.601066 6.084157 5.226613 8.316702 9.516459 5.916663 3.009710 3.729637 2.182061 4.829224 3.224039 1.108059 2.157411 2.913331 4.299903 5.962057 4.426974 2.833143 6.288431 4.747948 5.552737 4.105824 6.939123 7.503449 8.294021 8.084417 6.360678 9.578845 4.479365 3.075656 2.414997 5.412094 1.766346 0.000000 4.758231 5.487461 5.579284 8.282839 8.866831 6.627838 2.159656 2.662438 2.844160 4.195081 2.587132 2.723770 2.691141 1.097678 3.425423 5.186623 3.504863 3.674517 6.020611 4.264575 5.826234 4.337194 5.731178 7.175795 7.566056 6.965656 6.220825 9.314918 2.788373 3.793093 3.253885 4.639726 3.821577 2.490794 0.000000 5.053284 6.548378 7.108203 8.704953 9.004523 7.247674 2.152350 2.801025 3.478678 4.124974 3.539247 4.051535 4.120856 1.101332 2.623850 5.149708 4.338985 5.288860 6.280307 5.421014 6.273529 5.824045 5.446574 7.445987 7.641413 6.790824 7.534497 9.645848 2.418438 4.259769 3.704516 4.164549 5.123548 3.992947 1.797904 0.000000 5.181048 7.244395 7.212975 9.317257 10.022982 7.251099 2.152192 3.471344 2.689601 4.729338 3.957179 3.227292 3.915338 1.100912 2.738188 6.021808 5.099241 5.046719 6.899900 5.969069 6.503080 5.949498 6.653431 8.189318 8.656071 8.015103 7.965696 10.442717 3.640728 3.695418 2.466090 4.812040 4.178709 2.876889 1.804656 1.801982 0.000000 4.009858 7.584908 8.328209 7.882796 8.261339 6.352717 2.159857 2.713761 3.448880 3.042286 4.171679 4.697189 4.939720 2.792567 1.101386 4.220750 5.096740 6.337647 5.378975 6.415077 5.335229 6.938966 4.624293 6.607135 6.862152 6.042917 8.719134 8.861411 2.519150 3.626705 3.676256 2.436279 5.522930 5.108055 3.738362 2.499601 3.251301 0.000000 3.021707 7.912055 8.294986 7.385311 8.254956 5.243791 2.162391 2.925071 2.615022 2.737312 4.244953 4.094007 4.663243 3.422504 1.098594 4.176328 5.423934 6.075662 4.941611 6.626562 4.449901 6.899036 5.038146 6.287016 6.884749 6.395194 8.890717 8.564046 3.373272 2.360042 2.775761 2.128326 4.617914 4.713328 4.279341 3.687439 3.660306 1.808361 0.000000 4.470488 8.346409 8.604723 8.877459 9.613358 6.722170 2.141631 3.498970 2.797239 4.023348 4.673678 4.168343 4.942197 2.574138 1.101052 5.458071 5.890601 6.323057 6.375038 7.041285 5.933932 7.224585 6.141344 7.721085 8.212987 7.562358 9.267821 10.025531 3.701931 3.197373 2.473174 3.581076 4.883271 4.365153 3.629369 2.765605 2.388711 1.798991 1.790810 0.000000 4.232101 2.814890 4.478924 5.274085 5.193720 5.374831 4.175229 2.735130 4.991454 3.330330 2.209937 4.777249 3.476552 4.457899 5.198470 2.879145 1.092348 3.966041 3.609565 2.162525 4.365780 3.439920 2.824242 4.136841 4.067163 3.500031 4.213137 5.882328 2.508388 5.138318 5.995883 4.178397 5.526923 5.329749 4.026358 4.447342 5.536821 5.009034 5.577744 6.101070 0.000000 5.158125 4.487648 2.819924 7.318407 8.648088 5.459887 4.956285 4.774358 4.226045 5.605913 3.465008 2.729451 2.199302 5.079981 6.417940 6.152341 3.967168 1.093473 6.006289 3.444410 5.381835 2.168354 7.103399 6.850480 7.706164 7.850552 4.218753 8.477255 5.551263 4.608647 4.889502 6.553387 2.634123 2.827041 4.277415 5.983405 5.443633 7.071454 6.652605 6.814765 5.059299 0.000000 4.306778 5.627461 7.361775 5.305668 4.673887 5.785237 4.636766 3.350195 5.792030 2.960826 4.126071 6.331646 5.513689 5.301657 4.775240 2.185668 3.836666 6.458028 3.473293 5.070620 4.571408 6.244158 1.095074 3.929914 3.410702 2.179938 7.068395 5.713195 2.743468 5.631153 6.651611 3.054046 7.067831 7.036701 5.489076 4.912991 6.318170 4.135774 4.922198 5.797400 2.979248 7.508831 0.000000 5.805958 5.800537 7.863223 4.487786 2.809185 6.421302 6.920727 5.456208 7.858390 4.838019 5.759389 8.147895 7.066901 7.618141 7.194511 3.442530 4.990000 7.659101 3.957343 5.783282 5.413239 7.074209 2.205145 3.459997 2.169802 1.092474 7.187688 4.208817 5.036257 7.554110 8.827996 5.119956 8.726014 8.934437 7.606421 7.302855 8.676501 6.632295 7.190828 8.253869 4.054093 8.712883 2.529213 0.000000 7.803510 2.126797 2.124729 7.650469 7.841617 7.920574 7.733239 6.764342 7.880752 7.576784 5.352430 6.733058 5.351492 7.536960 9.162048 7.210624 4.343329 4.340191 7.184649 3.040322 7.532656 3.039120 7.352019 7.266894 7.384551 7.441281 1.101705 8.037804 6.881363 8.233627 8.768346 8.610730 7.099880 6.839128 6.544925 7.857016 8.319083 9.281204 9.596585 9.811992 4.800640 4.799676 7.690971 7.830367 0.000000 7.199096 2.126757 2.125090 6.253909 6.671092 6.824922 7.863980 6.736406 7.858259 7.190922 5.344104 6.766989 5.349792 8.023730 9.236030 6.632226 4.341515 4.342436 6.270579 3.036631 6.609610 3.034925 6.890076 6.139728 6.394483 6.775735 1.101746 6.614549 7.019242 7.967780 8.840594 8.274145 6.937072 7.133530 7.142951 8.424484 8.854549 9.407284 9.466886 10.004342 4.800287 4.808904 7.471276 7.268742 1.842677 0.000000 6.497981 7.404414 8.620294 2.127027 2.126862 5.320109 9.124770 7.762012 9.304715 6.620143 7.685041 9.372534 8.417479 10.271969 9.512101 5.314406 7.169310 8.650558 4.326702 7.426488 5.204263 8.161883 5.335642 3.016007 3.026338 4.325458 8.178253 1.101603 8.023658 8.576872 10.314843 7.091310 9.392754 10.397837 10.176346 10.417194 11.199220 9.419356 9.036257 10.590571 6.847411 9.394886 6.339534 4.775236 9.132902 7.680455 0.000000 6.578452 6.048702 7.238005 2.126977 2.126433 5.366945 8.961039 7.518225 9.108027 6.679607 7.098043 8.890082 7.743644 9.938900 9.625193 5.359453 6.357791 7.708840 4.364864 6.308250 5.258108 7.006184 5.384985 3.040953 3.051992 4.365730 6.659977 1.100980 7.786353 8.527639 10.179343 7.386169 8.923034 9.834371 9.650121 10.135716 10.901543 9.578272 9.304476 10.692327 6.126027 8.432670 6.398743 4.816939 7.579792 6.045980 1.844053 0.000000 0.2283895 0.1607440 0.1195174 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= 307 307 307 307 307 MxSgAt= 48 MxSgA2= 48. 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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= 112276 LenC2= 18832 LenP2D= 58883. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 320 RedAO= T EigKep= 3.21D-04 NBF= 320 NBsUse= 320 1.00D-06 EigRej= -1.00D+00 NBFU= 320 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= 308 308 309 309 309 MxSgAt= 48 MxSgA2= 48. 1 Closed 1 0 1 -1315.99986128804 -1316.11926978383 -0.119408495786 -1316.24196749876 -0.122697714934 -1315.30752026025 0.934447238511 -1316.28214219158 -0.974621931326 -1316.37235452810 -0.090212336520 -1316.37589251458 -0.003537986484 -1316.37648535829 -0.000592843707 -1316.37654075345 -0.000055395163 -1316.37655791477 -0.000017161319 -1316.37656400403 -0.000006089258 -1316.37657000246 -0.000005998434 -1316.37656638125 0.000003621217 -1316.37657065704 -0.000004275791 -1316.37657079419 -0.000000137151 -1316.37657079614 -0.000000001953 -1316.37657079632 -0.000000000183 -1316.37657079645 -0.000000000125 -1316.37657079647 -0.000000000018 -1316.37657080 19 1.311320078697e+03 -8.630783713320e+03 3.212308143737e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 329686 IEndB= 329686 NGot= 402653184 MDV= 402442859 LenX= 402442859 LenY= 402340018 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. -2.87117684e+00 1.10106878e+00 1.99360638e+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 8 8 8 8 8 8 7 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 -0.001267907 0.004861891 0.002074405 0.008763039 -0.001085996 0.012705972 -0.000863940 -0.013795584 -0.009033758 0.001193925 -0.000478004 -0.018242330 0.011511016 -0.004576690 0.007418719 0.009059575 -0.005325682 -0.078815676 -0.006387862 0.009649055 0.005780984 0.004111960 -0.002852613 0.014168175 0.003350172 0.010873970 -0.030306605 -0.001985213 0.016046269 0.008785113 0.001783609 0.002681542 0.010554761 -0.010444902 -0.003507907 -0.013559475 -0.001533239 -0.004981999 -0.010777583 -0.014029390 -0.015453289 0.008234004 0.000321174 0.023016556 -0.003225531 -0.006278409 0.005744147 -0.019231492 -0.003061215 0.006986716 0.001988389 -0.003717532 0.004537404 -0.003498389 -0.016977639 0.006341223 0.012192846 -0.009103635 -0.007257804 -0.017982596 -0.002289167 0.002386457 0.056203701 0.007112645 0.012523859 0.017155866 0.010932992 -0.002477201 0.015279598 0.015236361 -0.007001307 0.026166433 -0.011819142 0.004256822 -0.025567677 -0.008210959 0.003309188 0.016954643 0.003829079 -0.008519903 0.001726841 0.007785310 -0.002528780 -0.005430933 -0.002956960 0.001084234 -0.012696212 -0.012690535 -0.008689672 0.016113898 0.002121316 -0.001313318 0.008856183 0.000057282 -0.007302910 0.003765222 -0.002567339 0.003142587 0.007614966 0.003020524 0.001783605 0.001360359 0.004181323 0.006864543 -0.002261153 0.004949258 0.003608459 -0.002611625 0.004710803 0.004087920 -0.003475246 0.001037395 -0.006062488 0.000729592 -0.002891037 -0.008478996 0.002330517 0.000888479 -0.007670953 -0.000552640 0.000148899 0.000122733 0.002287933 -0.001503186 -0.000649276 -0.001475722 -0.002037447 0.001356609 0.002911895 0.001428998 -0.000391037 -0.000283207 0.004898522 -0.004941332 0.000024246 0.001009114 -0.006427090 0.002647702 0.003482751 -0.004468429 -0.003455513 0.005691135 0.000972471 -0.003549600 0.078815676 0.011820436 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1316.39950417756 -1316.39959683764 -0.000092660079 -1316.39959746938 -0.000000631744 -1316.39960091482 -0.000003445437 -1316.39960408718 -0.000003172358 -1316.39960019529 0.000003891892 -1316.39960854943 -0.000008354142 -1316.39960893345 -0.000000384021 -1316.39960893505 -0.000000001606 -1316.39960893597 -0.000000000913 -1316.39960893605 -0.000000000083 -1316.39960893600 0.000000000054 -1316.39960894 12 1.310333666239e+03 -8.527088888111e+03 3.161228977190e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 329686 IEndB= 329686 NGot= 402653184 MDV= 402442859 LenX= 402442859 LenY= 402340018 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 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2.591786 2.561231 2.512764 2.648473 2.646172 2.523968 2.501180 2.704139 2.621292 2.644832 2.605662 2.820096 2.763741 2.597676 2.605641 2.894732 2.652620 2.734338 2.929034 2.789882 2.853651 2.920607 2.749214 2.913317 2.680881 2.831805 2.782618 2.849330 2.741534 2.790761 2.925972 2.762555 2.900405 2.925531 2.848546 2.777791 2.800197 2.713691 2.707825 2.688877 2.930747 2.925880 2.776188 2.985920 2.969572 2.929472 2.973585 2.718128 2.890976 2.919790 3.060424 3.019457 2.833541 3.094948 3.311473 3.138984 2.975262 2.992622 3.038341 3.221263 4.101040 5.081345 5.340054 5.420665 5.440712 5.511071 5.297481 57.408217 57.405483 57.394749 57.393047 57.388227 57.400549 57.410263 57.405024 57.405546 57.404604 57.402124 57.405691 57.410621 57.392515 57.392167 57.399478 57.396383 57.404516 57.399297 57.389478 57.389980 80.068547 105.846368 105.844032 105.844324 105.838797 105.838964 105.838836 1.310333666239D+03 PT10866.600S Wed Oct 4 20:29:28 2017 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 O O O O O O N 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 -0.302316 -0.234929 -0.225914 -0.196143 -0.219571 -0.116969 -0.100622 -0.254787 -0.402677 -0.243557 0.363426 -0.591906 0.309943 -0.600999 -0.626089 0.456955 -0.493552 -0.469876 0.066510 0.144889 0.093922 0.168315 -0.485990 0.026727 0.155765 -0.336500 -0.218999 -0.218572 0.275507 0.352410 0.262250 0.284152 0.278878 0.254025 0.300293 0.262899 0.269744 0.266862 0.311708 0.273058 0.282088 0.280729 0.269269 0.278175 0.260883 0.257852 0.268529 0.264204 1.00000 -18.87143 -14.27191 -10.13953 -10.11798 -10.11557 -10.11352 -10.11015 -10.09725 -10.09341 -10.08807 -10.08796 -10.08399 -10.08139 -10.08041 -10.04930 -10.04827 -10.04681 -10.04393 -10.03985 -10.03571 -10.03506 -10.02973 -10.02393 -1.14278 -1.13383 -1.11278 -1.07355 -1.06033 -1.05431 -1.05142 -0.91808 -0.91369 -0.87029 -0.85907 -0.82992 -0.82739 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0.000011510 0.000001804 -0.000031315 -0.000011990 -0.000008696 0.000001251 -0.000000940 -0.000016002 0.000028387 0.000002598 0.000010078 0.000039000 -0.000026156 -0.000014185 0.000041136 0.000004970 -0.000017968 -0.000000965 0.000018801 362.2277999999997 AuxInfo=1/0/N:14,15,23,26,12,9,18,17,27,28,13,16,11,25,22,20,19,8,10,24,21,7,6,5,3,2,4,1/E:(1,2)/CRV:3.3,4.3,7.3,8.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,20.3,21.3,22.4,23.1/rA:48OOOOOO1N4CCCC3CC3CCC3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s7;s1s8;s8;s9;s11s12;s7;s7;s10;s11;s13;s16;s2s17;s1s6s19;s3s18s20;s16;s4s19;s5s24;s23s25;s2s3;s4s5;s8;s9;s9;s10;s12;s12;s14;s14;s14;s15;s15;s15;s17;s18;s23;s26;s27;s27;s28;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2075 CBGUSER 000104872 EM64L-G09RevD.01 4-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 138 C1[X(C21H20NO6)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 362.2277999999997 1 1 AuxInfo=1/0/N:14,15,23,26,12,9,18,17,27,28,13,16,11,25,22,20,19,8,10,24,21,7,6,5,3,2,4,1/E:(1,2)/CRV:3.3,4.3,7.3,8.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,20.3,21.3,22.4,23.1/rA:48OOOOOO1N4CCCC3CC3CCC3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s7;s1s8;s8;s9;s11s12;s7;s7;s10;s11;s13;s16;s2s17;s1s6s19;s3s18s20;s16;s4s19;s5s24;s23s25;s2s3;s4s5;s8;s9;s9;s10;s12;s12;s14;s14;s14;s15;s15;s15;s17;s18;s23;s26;s27;s27;s28;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-20662.inp" -scrdir="/scratch/" chk=000104872-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 000104872 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 16 16 16 16 16 16 14 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 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000608 0.000103 0.089409 0.024850 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -1.615388e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2739.1265736667 320 752 320 100 100 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 48 48 48 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 362.2277999999997 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4.186050 5.747705 6.487420 4.454655 2.537401 1.526748 2.920950 2.598163 0.000000 3.535654 5.712136 5.030116 7.289217 8.581792 4.820867 2.556898 3.039991 1.530791 3.914342 2.573237 0.000000 3.402137 4.196352 3.760251 6.356766 7.459132 4.497505 2.906151 2.578853 2.563662 3.537673 1.420403 1.523534 0.000000 4.544642 6.311073 6.532289 8.428347 9.008387 6.643172 1.529169 2.515937 2.535738 3.904718 3.033506 3.007366 3.291822 0.000000 3.541577 7.557568 7.989454 7.826209 8.515041 5.859487 1.525229 2.570121 2.489739 2.947707 3.899585 3.870225 4.381065 2.466610 0.000000 2.381621 5.140693 6.355989 3.763026 4.161754 3.600837 3.969808 2.590374 4.599522 1.524096 3.139250 5.035920 4.269025 5.078228 4.363477 0.000000 3.912647 2.512687 3.633121 5.381199 5.737467 4.961138 3.810700 2.522924 4.350425 3.319872 1.430227 3.884051 2.479076 4.091252 5.057857 3.199536 0.000000 4.499175 3.637581 2.510197 6.597453 7.747639 5.010536 4.312761 3.882880 3.865283 4.751287 2.469060 2.523700 1.425828 4.488641 5.802000 5.197910 2.873822 0.000000 2.345956 5.192620 6.149211 2.522442 3.624952 2.490982 4.810482 3.525780 5.028851 2.383673 3.662445 5.259933 4.470167 6.021559 5.314249 1.424407 3.683316 5.160715 0.000000 4.844082 1.406705 2.317022 5.640105 6.095631 5.386986 4.916405 3.793148 5.171590 4.540649 2.413742 4.323393 2.803639 5.060011 6.279528 4.319613 1.391280 2.450911 4.455652 0.000000 1.470790 5.732004 6.120130 3.246213 4.926408 1.231340 4.441729 3.522631 4.223420 2.419631 3.610486 4.456609 3.990032 5.790125 4.977188 2.388098 4.090748 4.726279 1.473871 4.764853 0.000000 5.086065 2.320019 1.403065 6.238989 7.102942 5.404959 5.117290 4.321685 4.978237 5.127376 2.796428 3.794887 2.415489 5.225551 6.589236 5.186355 2.449707 1.392430 5.123422 1.415114 5.042210 0.000000 3.757270 5.233261 6.892517 4.212584 3.763712 4.894535 4.777990 3.350876 5.692096 2.649313 3.909691 6.119924 5.222333 5.635066 5.061454 1.401902 3.568546 6.070871 2.476626 4.691638 3.722122 5.819699 0.000000 3.723433 5.293343 6.485976 1.392585 2.314958 3.247009 6.136463 4.754282 6.392072 3.701860 4.721303 6.496990 5.547799 7.259786 6.644207 2.420768 4.374067 6.002502 1.397672 4.908889 2.611874 5.689583 2.835003 0.000000 4.714326 5.355451 6.994888 2.319203 1.405656 4.634561 6.678054 5.192018 7.212526 4.274058 5.247555 7.361986 6.298528 7.648633 7.114828 2.767492 4.625505 6.759704 2.432729 5.215147 3.857940 6.254621 2.420272 1.418985 0.000000 4.768056 5.344913 7.207502 3.646974 2.510364 5.334232 6.143985 4.659629 6.956125 3.911406 4.944403 7.238437 6.195935 6.975179 6.477263 2.442575 4.303248 6.822301 2.865135 5.142488 4.321706 6.341618 1.427827 2.474126 1.398462 0.000000 6.887660 1.494747 1.493785 6.620376 6.993966 6.860630 7.144460 6.100053 7.214090 6.764532 4.670113 6.100563 4.673180 7.150791 8.556710 6.360672 3.680243 3.680314 6.208382 2.313978 6.518354 2.313238 6.613688 6.284047 6.517223 6.693771 0.000000 5.948885 6.307653 7.572153 1.501970 1.490038 4.880391 8.424036 7.004792 8.629591 6.006722 6.796916 8.589811 7.537456 9.488943 8.944926 4.661083 6.184987 7.704319 3.687158 6.373431 4.664981 7.137720 4.684186 2.308209 2.314589 3.684121 7.090476 0.000000 3.418130 5.111247 6.145296 6.389239 6.592044 5.468307 2.133743 1.108592 3.460516 2.157046 2.172443 3.965559 3.407281 2.589114 2.807551 2.800893 2.679282 4.596460 4.014601 4.040912 4.340278 4.817024 3.077734 5.085167 5.223597 4.418509 6.328966 7.257320 0.000000 2.111519 6.782600 6.595373 6.620580 7.990362 3.866240 2.127774 2.703223 1.100184 2.760981 3.197796 2.177534 2.970500 3.449884 2.689557 4.152075 4.560488 4.228291 4.390305 5.409801 3.411506 5.274154 5.384163 5.768930 6.706156 6.585910 7.453509 7.986756 3.716916 0.000000 3.854690 7.573170 7.184243 8.347263 9.577194 5.631365 2.142471 3.483900 1.103627 4.117767 3.948938 2.193935 3.496256 2.765700 2.616774 5.586307 5.372392 4.696111 6.051109 6.169915 5.185974 5.892418 6.641913 7.430771 8.250276 7.949736 8.158808 9.676815 4.255943 1.806608 0.000000 2.093967 6.681184 7.529198 5.566061 6.174930 4.237520 2.769933 2.209793 3.520665 1.105475 3.540563 4.565180 4.443775 4.098190 2.504165 2.164945 4.297458 5.740642 3.114341 5.579636 3.145596 6.184668 2.984920 4.352092 4.800772 4.293677 7.830514 6.603740 2.512175 3.051490 4.231152 0.000000 3.705608 6.185384 5.196358 7.280255 8.836932 4.512839 3.465247 3.883847 2.132173 4.450305 3.360406 1.105827 2.167495 4.071377 4.612364 5.515932 4.584659 2.759922 5.472569 4.844080 4.437901 4.106005 6.722934 6.668628 7.692371 7.753052 6.395691 8.657773 4.898057 2.374932 2.616622 5.112381 0.000000 4.601066 6.084157 5.226613 8.316702 9.516459 5.916663 3.009710 3.729637 2.182061 4.829225 3.224039 1.108060 2.157410 2.913332 4.299904 5.962057 4.426973 2.833143 6.288431 4.747948 5.552737 4.105824 6.939124 7.503449 8.294020 8.084417 6.360677 9.578845 4.479365 3.075657 2.414997 5.412094 1.766346 0.000000 4.758231 5.487461 5.579285 8.282838 8.866831 6.627837 2.159656 2.662437 2.844160 4.195080 2.587131 2.723770 2.691141 1.097678 3.425424 5.186622 3.504863 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5.335229 6.938966 4.624293 6.607135 6.862151 6.042917 8.719134 8.861411 2.519150 3.626705 3.676256 2.436280 5.522931 5.108056 3.738362 2.499601 3.251301 0.000000 3.021707 7.912055 8.294986 7.385311 8.254956 5.243791 2.162391 2.925071 2.615022 2.737312 4.244953 4.094007 4.663243 3.422504 1.098594 4.176327 5.423934 6.075662 4.941611 6.626562 4.449901 6.899036 5.038146 6.287016 6.884749 6.395194 8.890717 8.564046 3.373272 2.360041 2.775762 2.128326 4.617914 4.713328 4.279340 3.687440 3.660306 1.808362 0.000000 4.470489 8.346410 8.604724 8.877460 9.613358 6.722170 2.141632 3.498970 2.797239 4.023348 4.673679 4.168343 4.942197 2.574138 1.101052 5.458070 5.890602 6.323057 6.375039 7.041285 5.933932 7.224586 6.141345 7.721085 8.212987 7.562359 9.267821 10.025531 3.701931 3.197372 2.473174 3.581076 4.883272 4.365154 3.629369 2.765606 2.388711 1.798992 1.790810 0.000000 4.232101 2.814890 4.478925 5.274086 5.193720 5.374831 4.175228 2.735130 4.991454 3.330329 2.209936 4.777249 3.476552 4.457899 5.198469 2.879145 1.092349 3.966041 3.609565 2.162525 4.365780 3.439920 2.824242 4.136842 4.067162 3.500031 4.213137 5.882328 2.508388 5.138318 5.995882 4.178397 5.526923 5.329748 4.026357 4.447342 5.536821 5.009033 5.577743 6.101069 0.000000 5.158125 4.487647 2.819924 7.318407 8.648088 5.459888 4.956285 4.774358 4.226046 5.605913 3.465008 2.729451 2.199301 5.079982 6.417941 6.152340 3.967167 1.093473 6.006289 3.444409 5.381835 2.168353 7.103400 6.850481 7.706163 7.850552 4.218753 8.477255 5.551263 4.608648 4.889502 6.553387 2.634123 2.827041 4.277415 5.983405 5.443634 7.071455 6.652605 6.814765 5.059298 0.000000 4.306778 5.627461 7.361775 5.305669 4.673887 5.785237 4.636766 3.350194 5.792030 2.960826 4.126071 6.331646 5.513689 5.301657 4.775240 2.185669 3.836667 6.458028 3.473293 5.070620 4.571409 6.244158 1.095074 3.929914 3.410702 2.179938 7.068395 5.713195 2.743469 5.631152 6.651611 3.054046 7.067831 7.036701 5.489075 4.912991 6.318170 4.135773 4.922197 5.797401 2.979248 7.508831 0.000000 5.805957 5.800537 7.863223 4.487787 2.809186 6.421302 6.920727 5.456207 7.858390 4.838018 5.759389 8.147895 7.066901 7.618141 7.194511 3.442530 4.990000 7.659101 3.957343 5.783282 5.413239 7.074209 2.205145 3.459997 2.169802 1.092473 7.187688 4.208817 5.036257 7.554109 8.827995 5.119956 8.726014 8.934437 7.606420 7.302854 8.676501 6.632294 7.190827 8.253869 4.054093 8.712883 2.529213 0.000000 7.803510 2.126798 2.124729 7.650469 7.841617 7.920574 7.733239 6.764342 7.880752 7.576784 5.352429 6.733058 5.351492 7.536960 9.162049 7.210625 4.343329 4.340191 7.184650 3.040322 7.532656 3.039120 7.352020 7.266895 7.384551 7.441281 1.101705 8.037804 6.881363 8.233628 8.768346 8.610730 7.099880 6.839127 6.544925 7.857016 8.319083 9.281204 9.596585 9.811993 4.800641 4.799675 7.690972 7.830367 0.000000 7.199096 2.126757 2.125089 6.253909 6.671092 6.824921 7.863979 6.736406 7.858259 7.190921 5.344103 6.766989 5.349792 8.023730 9.236031 6.632226 4.341514 4.342436 6.270579 3.036630 6.609609 3.034925 6.890077 6.139729 6.394483 6.775735 1.101746 6.614549 7.019242 7.967780 8.840593 8.274145 6.937072 7.133529 7.142950 8.424484 8.854549 9.407283 9.466886 10.004342 4.800288 4.808903 7.471276 7.268743 1.842677 0.000000 6.497981 7.404414 8.620293 2.127026 2.126861 5.320109 9.124769 7.762012 9.304716 6.620143 7.685040 9.372534 8.417479 10.271969 9.512101 5.314406 7.169310 8.650558 4.326701 7.426488 5.204263 8.161883 5.335642 3.016006 3.026338 4.325458 8.178253 1.101603 8.023658 8.576872 10.314843 7.091310 9.392754 10.397836 10.176345 10.417194 11.199220 9.419355 9.036257 10.590571 6.847411 9.394885 6.339534 4.775236 9.132902 7.680455 0.000000 6.578452 6.048701 7.238005 2.126977 2.126432 5.366945 8.961038 7.518226 9.108028 6.679608 7.098043 8.890083 7.743645 9.938900 9.625194 5.359453 6.357791 7.708840 4.364864 6.308250 5.258108 7.006185 5.384985 3.040953 3.051992 4.365730 6.659977 1.100980 7.786354 8.527640 10.179343 7.386169 8.923035 9.834371 9.650121 10.135716 10.901543 9.578272 9.304476 10.692327 6.126027 8.432670 6.398743 4.816940 7.579792 6.045981 1.844052 0.000000 C21H20NO6(1+) 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 0 362.2277999999997 AuxInfo=1/0/N:14,15,23,26,12,9,18,17,27,28,13,16,11,25,22,20,19,8,10,24,21,7,6,5,3,2,4,1/E:(1,2)/CRV:3.3,4.3,7.3,8.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,20.3,21.3,22.4,23.1/rA:48OOOOOO1N4CCCC3CC3CCC3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s7;s1s8;s8;s9;s11s12;s7;s7;s10;s11;s13;s16;s2s17;s1s6s19;s3s18s20;s16;s4s19;s5s24;s23s25;s2s3;s4s5;s8;s9;s9;s10;s12;s12;s14;s14;s14;s15;s15;s15;s17;s18;s23;s26;s27;s27;s28;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2283895 0.1607440 0.1195174 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= 112276 LenC2= 18832 LenP2D= 58883. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 320 RedAO= T EigKep= 3.21D-04 NBF= 320 NBsUse= 320 1.00D-06 EigRej= -1.00D+00 NBFU= 320 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= 308 308 308 308 308 MxSgAt= 48 MxSgA2= 48. 1 Closed 1 0 1 -1316.03646757443 -1316.14133064391 -0.104863069488 -1316.21094365658 -0.069613012668 -1315.51803221009 0.692911446494 -1316.34209997876 -0.824067768667 -1316.37980289365 -0.037702914897 -1316.39864017060 -0.018837276953 -1316.39956473452 -0.000924563919 -1316.39963217823 -0.000067443701 -1316.39965255206 -0.000020373834 -1316.39960378258 0.000048769478 -1316.39961383469 -0.000010052108 -1316.39960718332 0.000006651364 -1316.39961501344 -0.000007830111 -1316.39961534231 -0.000000328876 -1316.39961534719 -0.000000004874 -1316.39961534799 -0.000000000801 -1316.39961534812 -0.000000000130 -1316.39961534811 0.000000000004 -1316.39961535 19 1.310333673350e+03 -8.527088675493e+03 3.161228813128e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 330214 IEndB= 330214 NGot= 402653184 MDV= 402442331 LenX= 402442331 LenY= 402339490 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= 48. Will process 49 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111111111111 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= 402652380 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= 147 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= 147 NMatS0= 147 NMatT0= 0 NMatD0= 147 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 147 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 144 vectors produced by pass 0 Test12= 2.20D-14 1.00D-09 XBig12= 5.51D+02 1.26D+01. AX will form 144 AO Fock derivatives at one time. 144 vectors produced by pass 1 Test12= 2.20D-14 1.00D-09 XBig12= 2.05D+02 2.23D+00. 144 vectors produced by pass 2 Test12= 2.20D-14 1.00D-09 XBig12= 1.06D+00 1.16D-01. 144 vectors produced by pass 3 Test12= 2.20D-14 1.00D-09 XBig12= 1.14D-03 3.22D-03. 110 vectors produced by pass 4 Test12= 2.20D-14 1.00D-09 XBig12= 2.84D-07 4.69D-05. 17 vectors produced by pass 5 Test12= 2.20D-14 1.00D-09 XBig12= 2.46D-11 3.22D-07. 3 vectors produced by pass 6 Test12= 2.20D-14 1.00D-09 XBig12= 5.71D-15 4.36D-09. InvSVY: IOpt=1 It= 1 EMax= 2.49D-14 Solved reduced A of dimension 706 with 147 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 244.50 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 283.061 42.061 235.557 -12.314 13.300 214.882 505.324 112.486 420.910 -42.668 50.434 503.343 (Enter /mnt/data/applications/G09/g09/l716.exe) PT13441S Wed Oct 4 21:25:45 2017 -18.92512 -18.91862 -18.91594 -18.91434 -18.91417 -18.87143 -14.27192 -10.13953 -10.11798 -10.11557 -10.11353 -10.11015 -10.09724 -10.09342 -10.08808 -10.08796 -10.08399 -10.08140 -10.08042 -10.04929 -10.04826 -10.04681 -10.04394 -10.03985 -10.03571 -10.03506 -10.02973 -10.02393 -1.14277 -1.13384 -1.11278 -1.07355 -1.06032 -1.05430 -1.05142 -0.91808 -0.91369 -0.87029 -0.85907 -0.82993 -0.82739 -0.81690 -0.80550 -0.79580 -0.77019 -0.74692 -0.72728 -0.71171 -0.71067 -0.70252 -0.68100 -0.67877 -0.64677 -0.63498 -0.62001 -0.61442 -0.60342 -0.59702 -0.59428 -0.57700 -0.56528 -0.56525 -0.56161 -0.55903 -0.55127 -0.54962 -0.54577 -0.53381 -0.52542 -0.52105 -0.51818 -0.50978 -0.50477 -0.50203 -0.50166 -0.50105 -0.49186 -0.48290 -0.47595 -0.47341 -0.46433 -0.46367 -0.45840 -0.45570 -0.44447 -0.43614 -0.42861 -0.42649 -0.42206 -0.42141 -0.41987 -0.41769 -0.39726 -0.38378 -0.36751 -0.34450 -0.33937 -0.33106 -0.29867 -0.29165 -0.19475 -0.16083 -0.15394 -0.14923 -0.12174 -0.10529 -0.08601 -0.08052 -0.07809 -0.07405 -0.07135 -0.06747 -0.06504 -0.05310 -0.04926 -0.04156 -0.03703 -0.03216 -0.02625 -0.02393 -0.01350 -0.00976 -0.00898 -0.00143 0.00186 0.00863 0.01169 0.01334 0.01900 0.01993 0.02423 0.03514 0.03914 0.04237 0.04793 0.05616 0.06105 0.06766 0.07317 0.07678 0.08044 0.08839 0.09023 0.09164 0.09341 0.09921 0.10895 0.11139 0.11206 0.12319 0.12944 0.13547 0.13779 0.14175 0.14850 0.15262 0.15587 0.15947 0.16510 0.16738 0.17094 0.17294 0.17862 0.18520 0.18865 0.18923 0.19684 0.20151 0.20516 0.20815 0.21201 0.21298 0.22236 0.23415 0.23726 0.24445 0.25143 0.25254 0.25546 0.26070 0.26282 0.26698 0.27712 0.28430 0.29000 0.29358 0.30117 0.30333 0.31008 0.31247 0.32386 0.33500 0.33684 0.34148 0.34891 0.35636 0.36234 0.36988 0.37800 0.38360 0.39178 0.39759 0.40647 0.41641 0.42441 0.43050 0.44437 0.45027 0.45960 0.47212 0.48699 0.49046 0.50152 0.50268 0.51099 0.51977 0.52975 0.55194 0.57542 0.58815 0.61065 0.61542 0.63475 0.63967 0.64907 0.65461 0.66748 0.67518 0.68903 0.69991 0.70405 0.70888 0.71601 0.72111 0.72646 0.73761 0.74144 0.74537 0.75088 0.76256 0.77300 0.77785 0.79855 0.82830 0.83520 0.84042 0.85103 0.85923 0.87059 0.87870 0.89066 0.89993 0.90605 0.91317 0.92474 0.92946 0.93456 0.94970 0.97598 0.98232 0.99359 0.99742 1.00011 1.00335 1.01309 1.02137 1.02610 1.03420 1.05987 1.06417 1.06965 1.09208 1.10868 1.11340 1.11674 1.13598 1.15703 1.17615 1.20850 1.23477 1.24928 1.26828 1.31174 1.35237 1.41379 1.46609 1.60859 1.65420 1.65939 1.66046 1.67677 1.69578 22.15868 22.21373 22.35339 22.35910 22.36698 22.39279 22.42334 22.42413 22.44216 22.45572 22.46285 22.47584 22.50495 22.51046 22.55586 22.56724 22.59773 22.60325 22.61911 22.68029 22.69413 31.32861 41.41217 41.42555 41.43155 41.43706 41.44671 41.45163 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 O O O O O O N 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 -0.288257 -0.251454 -0.242222 -0.211971 -0.236535 -0.144546 -0.117517 -0.253769 -0.409325 -0.226219 0.352184 -0.566610 0.319715 -0.581002 -0.597957 0.416246 -0.516224 -0.474340 0.047997 0.171781 0.124657 0.175492 -0.460555 0.057058 0.160066 -0.323258 -0.202630 -0.204061 0.281147 0.340171 0.257872 0.282208 0.279701 0.251330 0.301438 0.257303 0.264067 0.263551 0.293277 0.268809 0.284815 0.276571 0.256888 0.275544 0.259231 0.258569 0.266733 0.264032 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 O O O O O O N C C C C C C C C C C C C C C C C C C C C C -0.288257 -0.251454 -0.242222 -0.211971 -0.236535 -0.144546 -0.117517 0.027379 0.188718 0.055990 0.352184 -0.035580 0.319715 0.241807 0.227679 0.416246 -0.231408 -0.197770 0.047997 0.171781 0.124657 0.175492 -0.203667 0.057058 0.160066 -0.047713 0.315169 0.326704 1.00000 -3.07250840e+00 -1.54978900e+00 -2.30053061e+00 2.83061313e+02 4.20606640e+01 2.35556624e+02 -1.23138284e+01 1.32995772e+01 2.14881986e+02 -10.1068 -0.0007 0.0002 0.0004 1.6530 6.8990 21.6817 23.9346 45.7245 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 21.6322 23.5817 45.5923 54.0454 64.4808 75.5464 82.9038 109.8420 129.7916 157.2649 164.7466 188.5557 205.7560 215.2612 223.6701 240.4875 255.1985 262.1312 279.4114 295.7703 317.1203 330.6636 346.8440 370.9053 381.7627 392.6542 421.2724 431.1664 456.0698 470.7750 493.8250 502.2662 519.8897 533.0287 549.1009 595.1673 615.8003 635.1549 648.1672 662.2187 678.7103 684.8413 697.5378 700.3366 710.6301 717.9025 740.3491 754.5750 774.9821 796.7163 809.9748 818.8809 823.3615 830.6308 838.7286 855.7990 871.0392 883.4058 886.0189 911.9885 916.6820 937.1998 955.4473 967.6142 969.5568 976.9090 1004.4427 1028.0337 1048.4389 1053.2949 1058.2093 1060.8037 1070.6047 1102.2684 1119.7242 1119.9827 1131.5397 1137.9241 1163.1172 1174.8016 1181.8144 1183.0257 1199.6911 1219.5627 1226.6411 1232.5786 1251.1590 1251.7195 1259.6523 1264.9355 1302.0952 1319.6039 1329.1656 1355.4030 1363.6216 1365.4159 1397.9386 1411.4252 1422.1388 1422.9919 1439.0621 1440.8363 1444.7081 1457.7953 1464.4787 1469.9244 1472.6216 1475.8325 1481.2753 1486.6430 1489.2053 1489.9262 1501.4545 1615.5212 1621.9981 1624.4536 1638.7098 1744.9474 2983.2313 2998.5454 3018.1857 3023.7358 3026.8095 3033.7567 3037.8717 3042.6741 3043.8705 3115.4220 3125.2361 3133.1348 3134.1695 3137.0906 3143.3822 3150.3700 3159.4470 3169.3107 3176.8072 3190.1166 6.7792 7.2622 3.2449 3.3771 3.5464 3.2659 5.4193 6.7336 5.5585 7.5442 5.2760 6.9750 6.7464 3.0967 2.4680 6.4591 1.2929 5.3110 3.0933 1.5743 3.0118 2.1846 4.1773 4.6776 6.8092 3.4986 3.5060 3.0848 4.8852 4.9117 4.4427 3.5832 4.1041 7.8376 5.5924 5.4149 6.4164 6.6002 4.7838 6.8901 9.1303 8.6050 6.8166 10.4554 4.2155 5.7250 3.1684 8.0867 4.7806 4.7457 4.3715 2.4309 2.8241 6.8146 6.0478 1.6089 1.5676 3.7929 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