Gaussian 09 GINC-KIMIK2024 CBGUSER 000116260 EM64L-G09RevD.01 3-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 276.2047999999998 2 1 AuxInfo=1/0/N:11,12,19,21,20,22,5,6,7,8,13,14,15,16,9,10,17,18,3,4,1,2/E:(1,2)(3,4,5,6)(7,8,9,10)(11,12,13,14)(15,16)(17,18)(19,20)(21,22)/CRV:3.3,4.3,5.3,6.3,17.3,18.3,19.4,20.4/rA:52OON4N4CCCCCCCCCCCCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s3;s4;s4;s3;s4;s3;s4;s1s5;s1s6;s2s7;s2s8;s9;s10;s17;s18s19;s17;s18s21;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-32329.inp" -scrdir="/scratch/" chk=000116260.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000116260 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 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 1 1 2 2 3 3 3 3 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 14 14 15 15 16 16 17 17 18 18 19 19 20 21 21 22 13 14 15 16 5 6 9 11 7 8 10 12 13 23 24 14 25 26 15 27 28 16 29 30 17 31 32 18 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 19 21 20 22 20 49 50 22 51 52 1.4308 1.4323 1.4308 1.4323 1.5295 1.5358 1.5364 1.5109 1.5295 1.5358 1.5364 1.5109 1.5402 1.1119 1.1184 1.5385 1.1192 1.1142 1.5402 1.1119 1.1184 1.5385 1.1192 1.1142 1.5077 1.1216 1.122 1.5077 1.1216 1.122 1.1093 1.1049 1.1068 1.1093 1.1049 1.1068 1.1144 1.1046 1.1047 1.1159 1.1144 1.1046 1.1047 1.1159 1.4038 1.4037 1.4037 1.4038 1.3976 1.0935 1.0936 1.3976 1.0936 1.0935 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 13 15 5 5 5 6 6 9 7 7 7 8 8 10 3 3 3 13 13 23 3 3 3 14 14 25 4 4 4 15 15 27 4 4 4 16 16 29 3 3 3 17 17 31 4 4 4 18 18 33 3 3 3 35 35 36 4 4 4 38 38 39 1 1 1 5 5 41 1 1 1 6 6 43 2 2 2 7 7 45 2 2 2 8 8 47 9 9 19 10 10 20 17 17 20 18 18 19 17 17 22 18 18 21 1 2 3 3 3 3 3 3 4 4 4 4 4 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 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 14 16 6 9 11 9 11 11 8 10 12 10 12 12 13 23 24 23 24 24 14 25 26 25 26 26 15 27 28 27 28 28 16 29 30 29 30 30 17 31 32 31 32 32 18 33 34 33 34 34 35 36 37 36 37 37 38 39 40 39 40 40 5 41 42 41 42 42 6 43 44 43 44 44 7 45 46 45 46 46 8 47 48 47 48 48 19 21 21 20 22 22 20 49 49 19 50 50 22 51 51 21 52 52 112.7684 112.7684 109.172 109.922 110.4138 107.7279 109.8318 109.727 109.1722 109.9217 110.4139 107.728 109.8315 109.7271 111.6479 110.1716 108.7525 110.6673 108.366 107.0906 111.7493 109.0281 110.3722 108.4307 110.4047 106.6953 111.6478 110.1716 108.7526 110.6677 108.3661 107.0902 111.7493 109.0282 110.3721 108.4308 110.4048 106.6952 115.3837 108.5796 108.6512 109.614 109.5491 104.4982 115.3834 108.5799 108.651 109.6135 109.5499 104.4982 111.6855 111.8092 111.8153 106.9822 106.497 107.7501 111.6856 111.8092 111.8153 106.9818 106.4969 107.7504 109.645 102.3944 110.7564 111.302 113.2077 109.0108 109.714 110.7637 102.3989 113.3346 111.218 108.8719 109.6449 102.3943 110.7564 111.302 113.2079 109.0108 109.7142 110.7637 102.3989 113.3346 111.218 108.8719 120.2189 120.2447 119.2182 120.2458 120.2178 119.2182 120.3703 120.6695 118.9082 120.3762 120.6174 118.9565 120.3761 120.6175 118.9564 120.3704 120.6696 118.9081 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 14 14 14 13 13 13 16 16 16 15 15 15 6 6 6 9 9 9 11 11 11 5 5 5 9 9 9 11 11 11 5 5 5 6 6 6 11 11 11 5 5 5 6 6 6 9 9 9 8 8 8 10 10 10 12 12 12 7 7 7 10 10 10 12 12 12 7 7 7 8 8 8 12 12 12 7 7 7 8 8 8 10 10 10 3 3 3 23 23 23 24 24 24 3 3 3 25 25 25 26 26 26 4 4 4 27 27 27 28 28 28 4 4 4 29 29 29 30 30 30 3 3 31 31 32 32 4 4 33 33 34 34 9 9 21 21 9 9 19 19 10 10 22 22 10 10 20 20 17 17 49 49 17 17 51 51 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 19 19 19 19 21 21 21 21 13 13 13 14 14 14 15 15 15 16 16 16 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 21 21 21 21 20 20 20 20 22 22 22 22 20 20 20 20 22 22 22 22 5 41 42 6 43 44 7 45 46 8 47 48 13 23 24 13 23 24 13 23 24 14 25 26 14 25 26 14 25 26 17 31 32 17 31 32 17 31 32 35 36 37 35 36 37 35 36 37 15 27 28 15 27 28 15 27 28 16 29 30 16 29 30 16 29 30 18 33 34 18 33 34 18 33 34 38 39 40 38 39 40 38 39 40 1 41 42 1 41 42 1 41 42 1 43 44 1 43 44 1 43 44 2 45 46 2 45 46 2 45 46 2 47 48 2 47 48 2 47 48 19 21 19 21 19 21 20 22 20 22 20 22 20 49 20 49 22 51 22 51 19 50 19 50 21 52 21 52 18 50 18 50 18 52 18 52 -62.2894 179.4562 63.355 62.0297 -63.833 -179.7796 -62.2897 179.4559 63.3548 62.0297 -63.833 -179.7796 -51.1811 -174.5717 68.3402 -169.1446 67.4649 -49.6233 69.6594 -53.7312 -170.8193 50.9588 -68.8859 174.2272 170.2916 50.4469 -66.44 -70.2363 169.919 53.0321 -59.7856 176.746 63.6538 -178.6398 57.8918 -55.2004 61.8215 -61.6469 -174.7391 -61.073 58.7733 179.6955 59.3731 179.2194 -59.8585 177.6151 -62.5385 58.3836 -51.1812 -174.572 68.3403 -169.1447 67.4644 -49.6233 69.6592 -53.7317 -170.8194 50.9585 -68.8863 174.2269 170.2911 50.4463 -66.4405 -70.2368 169.9184 53.0316 -59.7849 176.7474 63.6552 -178.6393 57.893 -55.1992 61.8223 -61.6454 -174.7376 -61.0768 58.7692 179.6917 59.3694 179.2153 -59.8621 177.6115 -62.5426 58.38 56.459 169.0288 -67.7687 179.5681 -67.8621 55.3403 -63.2904 49.2794 172.4819 -55.8336 68.5486 -168.4021 64.3616 -171.2562 -48.2068 -179.0836 -54.7015 68.3479 56.4592 169.0289 -67.7685 179.5685 -67.8618 55.3408 -63.2903 49.2794 172.482 -55.8332 68.549 -168.4017 64.3622 -171.2556 -48.2063 -179.0831 -54.7008 68.3484 93.429 -93.0988 -143.65 29.8221 -29.5353 143.9368 -93.088 93.4397 29.8327 -143.6396 143.9476 -29.5247 171.3679 -5.9811 -2.171 -179.52 -171.3991 6.0022 2.138 179.5393 -171.3994 6.0014 2.1379 179.5387 171.3682 -5.9809 -2.1709 -179.52 0.0332 -177.4104 177.4284 -0.0152 0.0331 177.4285 -177.411 -0.0156 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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= 18528 NPrTT= 92358 LenC2= 15395 LenP2D= 47771. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 280 RedAO= T EigKep= 7.43D-04 NBF= 280 NBsUse= 280 1.00D-06 EigRej= -1.00D+00 NBFU= 280 Using GEDIIS/GDIIS optimizer. local minimum Step number 7 out of a maximum of 312 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00230 0.00230 0.00230 0.00273 0.00457 0.00510 0.00514 0.00565 0.00664 0.00799 0.01230 0.01253 0.01569 0.01652 0.02056 0.02060 0.02073 0.02092 0.02096 0.02100 0.02437 0.02538 0.02548 0.03352 0.03650 0.03724 0.03913 0.04064 0.04290 0.04560 0.04599 0.04601 0.04708 0.04781 0.04881 0.05094 0.05098 0.05312 0.05455 0.05516 0.05716 0.05719 0.05751 0.05788 0.05877 0.05928 0.05932 0.05938 0.06326 0.06617 0.06763 0.07887 0.07893 0.08095 0.08178 0.08194 0.08370 0.09045 0.09227 0.09403 0.09799 0.10479 0.10486 0.11522 0.11528 0.11680 0.11695 0.13089 0.13096 0.13198 0.13316 0.13330 0.13392 0.14465 0.14954 0.15303 0.15958 0.15959 0.15974 0.15983 0.16000 0.16000 0.16000 0.16005 0.16138 0.16938 0.16975 0.20048 0.21084 0.21992 0.22095 0.22798 0.22894 0.23900 0.24729 0.25170 0.26040 0.27314 0.27343 0.27464 0.28012 0.28564 0.28594 0.28634 0.28837 0.29242 0.30217 0.31258 0.31351 0.31357 0.31398 0.31446 0.31583 0.31645 0.31674 0.31726 0.31760 0.31986 0.32048 0.32139 0.32149 0.32159 0.32325 0.32337 0.32402 0.32673 0.32768 0.32934 0.32944 0.32957 0.33147 0.33172 0.33176 0.33180 0.33335 0.33398 0.34402 0.34406 0.34408 0.34427 0.38247 0.38894 0.39417 0.39426 0.41426 0.41431 0.45027 0.45289 0.45401 0.46679 RFO step: Lambda=-1.10447708D-07. 1 2 0.00152790 0.00000094 0.00000054 0.00000001 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 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 2.76467 2.76872 2.76467 2.76871 2.92719 2.94283 2.95768 2.87920 2.92719 2.94283 2.95766 2.87920 2.90804 2.08359 2.08543 2.90543 2.08502 2.08600 2.90806 2.08359 2.08543 2.90543 2.08502 2.08600 2.87301 2.08638 2.08488 2.87301 2.08638 2.08489 2.07475 2.07756 2.08079 2.07474 2.07756 2.08079 2.08187 2.09758 2.09681 2.08166 2.08187 2.09758 2.09680 2.08166 2.68442 2.68424 2.68424 2.68442 2.66588 2.07150 2.07147 2.66588 2.07147 2.07150 1.92497 1.92499 1.88951 1.92317 1.93868 1.86327 1.92765 1.91989 1.88949 1.92321 1.93868 1.86330 1.92762 1.91988 1.95414 1.88047 1.85133 1.95566 1.90404 1.91513 1.95936 1.85224 1.87650 1.90986 1.95235 1.91034 1.95412 1.88048 1.85134 1.95565 1.90406 1.91513 1.95933 1.85225 1.87649 1.90990 1.95234 1.91036 2.04136 1.83030 1.83397 1.93215 1.93002 1.88715 2.04135 1.83030 1.83400 1.93215 1.93002 1.88713 1.91660 1.90417 1.90059 1.91375 1.90741 1.92126 1.91661 1.90418 1.90059 1.91375 1.90740 1.92126 1.92768 1.84922 1.93629 1.89772 1.96277 1.88572 1.92809 1.93498 1.85003 1.96598 1.89581 1.88427 1.92768 1.84921 1.93631 1.89773 1.96273 1.88574 1.92810 1.93500 1.85003 1.96596 1.89582 1.88427 2.10443 2.10391 2.06591 2.10391 2.10443 2.06591 2.10811 2.09869 2.07444 2.10909 2.09783 2.07448 2.10909 2.09783 2.07448 2.10811 2.09868 2.07445 -1.09052 3.14046 1.09805 1.08074 -1.11135 3.13136 -1.09048 3.14050 1.09806 1.08070 -1.11137 3.13133 -0.89185 -3.04990 1.18332 -2.92362 1.20151 -0.84845 1.22744 -0.93061 -2.98057 0.88549 -1.20024 3.04000 2.95570 0.86997 -1.17298 -1.24059 2.95687 0.91392 -1.10113 3.03434 1.04669 3.13395 0.98623 -1.00142 1.04205 -1.10567 -3.09332 -1.05675 1.04113 3.13850 1.04005 3.13793 -1.04789 3.09241 -1.09289 1.00447 -0.89195 -3.04998 1.18324 -2.92377 1.20139 -0.84858 1.22729 -0.93073 -2.98070 0.88560 -1.20016 3.04006 2.95585 0.87009 -1.17287 -1.24045 2.95697 0.91401 -1.10125 3.03423 1.04658 3.13382 0.98612 -1.00153 1.04194 -1.10577 -3.09341 -1.05677 1.04113 3.13850 1.03999 3.13788 -1.04793 3.09236 -1.09293 1.00444 1.01259 3.03470 -1.16092 3.12777 -1.13330 0.95427 -1.03117 0.99094 3.07851 -0.99328 1.18120 -3.01551 1.05846 -3.05025 -0.96376 -3.10469 -0.93021 1.15627 1.01261 3.03473 -1.16088 3.12778 -1.13329 0.95429 -1.03115 0.99096 3.07854 -0.99332 1.18117 -3.01554 1.05844 -3.05026 -0.96379 -3.10468 -0.93019 1.15628 1.63464 -1.65251 -2.55412 0.44192 -0.46298 2.53306 -1.65257 1.63457 0.44184 -2.55421 2.53297 -0.46308 2.98517 -0.08869 -0.01398 -3.08784 -2.98750 0.08914 0.01169 3.08833 -2.98754 0.08912 0.01167 3.08833 2.98521 -0.08866 -0.01396 -3.08783 0.00232 -3.07519 3.07711 -0.00040 0.00230 3.07709 -3.07519 -0.00040 0.00006 0.00006 0.00006 0.00005 0.00002 0.00002 0.00006 -0.00002 0.00002 0.00002 0.00006 -0.00002 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 -0.00002 0.00000 0.00000 -0.00002 0.00000 0.00000 0.00000 -0.00002 -0.00001 0.00000 0.00000 -0.00002 -0.00001 0.00000 0.00002 0.00001 0.00001 0.00002 0.00002 0.00000 0.00000 0.00002 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 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-0.00022 -0.00018 0.00011 -0.00001 -0.00002 -0.00014 0.00015 -0.00010 0.00017 0.00001 0.00011 0.00009 -0.00022 -0.00018 0.00011 -0.00001 -0.00002 -0.00014 0.00016 -0.00010 0.00009 -0.00005 -0.00006 -0.00005 0.00008 -0.00001 0.00008 -0.00005 -0.00006 -0.00006 0.00009 -0.00001 0.00015 0.00007 0.00014 -0.00017 -0.00010 -0.00008 0.00015 0.00007 0.00014 -0.00017 -0.00010 -0.00008 -0.00008 0.00004 -0.00007 0.00008 0.00003 0.00001 -0.00006 -0.00005 0.00004 0.00002 0.00005 0.00000 -0.00008 0.00004 -0.00007 0.00008 0.00003 0.00001 -0.00006 -0.00005 0.00004 0.00002 0.00005 0.00000 0.00000 0.00001 -0.00003 0.00000 0.00000 -0.00003 0.00003 -0.00001 -0.00001 0.00001 -0.00001 0.00001 0.00001 -0.00001 0.00001 0.00003 -0.00001 -0.00001 -0.00005 -0.00013 -0.00013 0.00010 0.00015 0.00015 -0.00006 -0.00013 -0.00013 0.00010 0.00015 0.00015 0.00041 0.00017 0.00031 0.00050 0.00027 0.00040 0.00062 0.00039 0.00052 -0.00042 -0.00030 -0.00017 -0.00049 -0.00037 -0.00024 -0.00067 -0.00055 -0.00042 -0.00144 -0.00139 -0.00133 -0.00152 -0.00147 -0.00141 -0.00144 -0.00139 -0.00133 0.00029 0.00021 0.00024 0.00058 0.00050 0.00053 0.00039 0.00031 0.00034 0.00041 0.00017 0.00031 0.00050 0.00026 0.00040 0.00062 0.00039 0.00052 -0.00041 -0.00030 -0.00016 -0.00048 -0.00037 -0.00023 -0.00067 -0.00055 -0.00042 -0.00151 -0.00145 -0.00139 -0.00159 -0.00153 -0.00147 -0.00150 -0.00144 -0.00138 0.00030 0.00022 0.00025 0.00059 0.00052 0.00054 0.00041 0.00033 0.00036 -0.00025 -0.00021 -0.00012 -0.00005 0.00000 0.00009 -0.00036 -0.00031 -0.00022 0.00021 0.00012 0.00017 0.00018 0.00008 0.00013 0.00005 -0.00004 0.00001 -0.00025 -0.00020 -0.00012 -0.00004 0.00000 0.00009 -0.00035 -0.00031 -0.00022 0.00021 0.00012 0.00017 0.00018 0.00008 0.00013 0.00005 -0.00004 0.00001 0.00031 0.00014 0.00027 0.00010 0.00027 0.00010 0.00015 0.00032 0.00010 0.00027 0.00010 0.00027 0.00006 -0.00009 0.00022 0.00007 -0.00007 0.00008 -0.00023 -0.00008 -0.00007 0.00008 -0.00023 -0.00008 0.00006 -0.00009 0.00022 0.00007 0.00001 -0.00014 0.00015 0.00001 0.00001 0.00015 -0.00014 0.00001 2.76483 2.76884 2.76482 2.76884 2.92718 2.94288 2.95796 2.87902 2.92718 2.94288 2.95793 2.87902 2.90798 2.08357 2.08541 2.90539 2.08499 2.08600 2.90800 2.08357 2.08541 2.90540 2.08499 2.08600 2.87293 2.08637 2.08485 2.87293 2.08637 2.08485 2.07471 2.07757 2.08079 2.07471 2.07756 2.08079 2.08185 2.09753 2.09678 2.08165 2.08185 2.09753 2.09677 2.08165 2.68445 2.68425 2.68425 2.68445 2.66589 2.07150 2.07147 2.66590 2.07147 2.07150 1.92504 1.92505 1.88967 1.92309 1.93878 1.86315 1.92768 1.91979 1.88965 1.92313 1.93878 1.86319 1.92766 1.91976 1.95431 1.88049 1.85145 1.95575 1.90382 1.91495 1.95947 1.85223 1.87648 1.90972 1.95251 1.91024 1.95428 1.88050 1.85146 1.95574 1.90384 1.91495 1.95944 1.85224 1.87647 1.90976 1.95250 1.91026 2.04145 1.83026 1.83391 1.93210 1.93011 1.88713 2.04143 1.83025 1.83394 1.93209 1.93011 1.88712 1.91674 1.90424 1.90073 1.91358 1.90731 1.92118 1.91676 1.90425 1.90072 1.91358 1.90729 1.92118 1.92760 1.84925 1.93622 1.89779 1.96280 1.88574 1.92804 1.93493 1.85007 1.96601 1.89587 1.88427 1.92760 1.84925 1.93624 1.89780 1.96276 1.88576 1.92805 1.93495 1.85007 1.96598 1.89587 1.88427 2.10443 2.10392 2.06588 2.10391 2.10444 2.06588 2.10813 2.09868 2.07444 2.10910 2.09782 2.07449 2.10910 2.09782 2.07449 2.10813 2.09867 2.07444 -1.09058 3.14034 1.09792 1.08084 -1.11120 3.13151 -1.09053 3.14037 1.09793 1.08080 -1.11122 3.13148 -0.89144 -3.04973 1.18363 -2.92312 1.20178 -0.84805 1.22806 -0.93022 -2.98005 0.88508 -1.20054 3.03983 2.95521 0.86959 -1.17322 -1.24126 2.95631 0.91350 -1.10258 3.03294 1.04536 3.13242 0.98476 -1.00283 1.04061 -1.10706 -3.09465 -1.05647 1.04134 3.13874 1.04063 3.13844 -1.04736 3.09280 -1.09258 1.00482 -0.89155 -3.04981 1.18355 -2.92328 1.20165 -0.84818 1.22791 -0.93035 -2.98018 0.88519 -1.20046 3.03990 2.95537 0.86972 -1.17311 -1.24112 2.95642 0.91359 -1.10276 3.03278 1.04520 3.13223 0.98458 -1.00300 1.04043 -1.10721 -3.09480 -1.05647 1.04135 3.13875 1.04058 3.13840 -1.04739 3.09276 -1.09260 1.00480 1.01234 3.03449 -1.16104 3.12773 -1.13330 0.95435 -1.03152 0.99063 3.07829 -0.99307 1.18131 -3.01534 1.05864 -3.05017 -0.96363 -3.10464 -0.93025 1.15628 1.01236 3.03452 -1.16100 3.12774 -1.13329 0.95438 -1.03150 0.99065 3.07832 -0.99310 1.18129 -3.01538 1.05861 -3.05018 -0.96366 -3.10463 -0.93024 1.15629 1.63496 -1.65236 -2.55385 0.44202 -0.46270 2.53316 -1.65241 1.63489 0.44194 -2.55394 2.53307 -0.46281 2.98523 -0.08878 -0.01376 -3.08777 -2.98757 0.08922 0.01146 3.08825 -2.98760 0.08920 0.01145 3.08825 2.98526 -0.08875 -0.01374 -3.08775 0.00233 -3.07533 3.07726 -0.00039 0.00231 3.07724 -3.07533 -0.00039 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000063 0.000012 0.005667 0.001528 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.024259e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 1 1 2 2 3 3 3 3 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 14 14 15 15 16 16 17 17 18 18 19 19 20 21 21 22 13 14 15 16 5 6 9 11 7 8 10 12 13 23 24 14 25 26 15 27 28 16 29 30 17 31 32 18 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 19 21 20 22 20 49 50 22 51 52 1.463 1.4651 1.463 1.4651 1.549 1.5573 1.5651 1.5236 1.549 1.5573 1.5651 1.5236 1.5389 1.1026 1.1036 1.5375 1.1033 1.1039 1.5389 1.1026 1.1036 1.5375 1.1033 1.1039 1.5203 1.1041 1.1033 1.5203 1.1041 1.1033 1.0979 1.0994 1.1011 1.0979 1.0994 1.1011 1.1017 1.11 1.1096 1.1016 1.1017 1.11 1.1096 1.1016 1.4205 1.4204 1.4204 1.4205 1.4107 1.0962 1.0962 1.4107 1.0962 1.0962 -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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 13 15 5 5 5 6 6 9 7 7 7 8 8 10 3 3 3 13 13 23 3 3 3 14 14 25 4 4 4 15 15 27 4 4 4 16 16 29 3 3 3 17 17 31 4 4 4 18 18 33 3 3 3 35 35 36 4 4 4 38 38 39 1 1 1 5 5 41 1 1 1 6 6 43 2 2 2 7 7 45 2 2 2 8 8 47 9 9 19 10 10 20 17 17 20 18 18 19 17 17 22 18 18 21 1 2 3 3 3 3 3 3 4 4 4 4 4 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 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 14 16 6 9 11 9 11 11 8 10 12 10 12 12 13 23 24 23 24 24 14 25 26 25 26 26 15 27 28 27 28 28 16 29 30 29 30 30 17 31 32 31 32 32 18 33 34 33 34 34 35 36 37 36 37 37 38 39 40 39 40 40 5 41 42 41 42 42 6 43 44 43 44 44 7 45 46 45 46 46 8 47 48 47 48 48 19 21 21 20 22 22 20 49 49 19 50 50 22 51 51 21 52 52 110.2927 110.2936 108.2608 110.1897 111.078 106.7577 110.446 110.0018 108.2597 110.1918 111.078 106.7593 110.4446 110.0008 111.9643 107.7432 106.0736 112.051 109.0932 109.7287 112.2633 106.1256 107.5155 109.4271 111.8617 109.4546 111.9627 107.7436 106.0741 112.0503 109.0946 109.7287 112.2613 106.1261 107.5151 109.429 111.8608 109.4555 116.9614 104.8687 105.0787 110.7041 110.5821 108.1255 116.9606 104.8685 105.0806 110.704 110.5821 108.1248 109.8129 109.1012 108.8958 109.6498 109.2867 110.08 109.8134 109.1017 108.8956 109.6498 109.2857 110.0801 110.4478 105.9522 110.9414 108.7311 112.4586 108.0438 110.4716 110.8664 105.999 112.6426 108.6221 107.9605 110.4479 105.952 110.9422 108.7317 112.4564 108.045 110.4721 110.8673 105.9988 112.6411 108.6223 107.9607 120.5749 120.5453 118.368 120.5451 120.5752 118.368 120.7857 120.2461 118.8569 120.8421 120.1967 118.8588 120.842 120.1967 118.8588 120.7857 120.2458 118.8572 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 14 14 14 13 13 13 16 16 16 15 15 15 6 6 6 9 9 9 11 11 11 5 5 5 9 9 9 11 11 11 5 5 5 6 6 6 11 11 11 5 5 5 6 6 6 9 9 9 8 8 8 10 10 10 12 12 12 7 7 7 10 10 10 12 12 12 7 7 7 8 8 8 12 12 12 7 7 7 8 8 8 10 10 10 3 3 3 23 23 23 24 24 24 3 3 3 25 25 25 26 26 26 4 4 4 27 27 27 28 28 28 4 4 4 29 29 29 30 30 30 3 3 31 31 32 32 4 4 33 33 34 34 9 9 21 21 9 9 19 19 10 10 22 22 10 10 20 20 17 17 49 49 17 17 51 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 19 19 19 19 21 21 21 13 13 13 14 14 14 15 15 15 16 16 16 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 21 21 21 21 20 20 20 20 22 22 22 22 20 20 20 20 22 22 22 5 41 42 6 43 44 7 45 46 8 47 48 13 23 24 13 23 24 13 23 24 14 25 26 14 25 26 14 25 26 17 31 32 17 31 32 17 31 32 35 36 37 35 36 37 35 36 37 15 27 28 15 27 28 15 27 28 16 29 30 16 29 30 16 29 30 18 33 34 18 33 34 18 33 34 38 39 40 38 39 40 38 39 40 1 41 42 1 41 42 1 41 42 1 43 44 1 43 44 1 43 44 2 45 46 2 45 46 2 45 46 2 47 48 2 47 48 2 47 48 19 21 19 21 19 21 20 22 20 22 20 22 20 49 20 49 22 51 22 51 19 50 19 50 21 52 21 52 18 50 18 50 18 52 18 -62.4823 179.9353 62.9138 61.9216 -63.6756 179.4137 -62.4797 179.9372 62.9141 61.9196 -63.6767 179.4121 -51.0992 -174.7463 67.7994 -167.5114 68.8415 -48.6128 70.3271 -53.32 -170.7743 50.7351 -68.7685 174.1792 169.3491 49.8454 -67.2068 -71.0804 169.416 52.3638 -63.0902 173.8547 59.9708 179.5621 56.5069 -57.377 59.7048 -63.3503 -177.2342 -60.5474 59.6526 179.8228 59.5904 179.7904 -60.0395 177.182 -62.618 57.5522 -51.1052 -174.7507 67.7945 -167.5198 68.8346 -48.6201 70.3186 -53.3269 -170.7817 50.7411 -68.764 174.1827 169.3578 49.8526 -67.2007 -71.0727 169.4221 52.3689 -63.0971 173.8486 59.9649 179.5545 56.5002 -57.3835 59.6985 -63.3558 -177.2396 -60.5485 59.6522 179.8227 59.5869 179.7875 -60.042 177.1791 -62.6203 57.5502 58.0169 173.8753 -66.5158 179.2082 -64.9333 54.6756 -59.0816 56.7768 176.3857 -56.9109 67.6775 -172.7758 60.6454 -174.7662 -55.2196 -177.8856 -53.2972 66.2495 58.0185 173.8771 -66.5136 179.2088 -64.9326 54.6767 -59.0806 56.778 176.3873 -56.9129 67.6759 -172.7779 60.644 -174.7672 -55.221 -177.885 -53.2962 66.2499 93.658 -94.6817 -146.3402 25.3201 -26.5265 145.1337 -94.6851 93.6537 25.3157 -146.3455 145.1285 -26.5327 171.0377 -5.0818 -0.8009 -176.9204 -171.1711 5.1071 0.67 176.9482 -171.1731 5.1062 0.6689 176.9482 171.0397 -5.0799 -0.7998 -176.9194 0.1328 -176.1955 176.3054 -0.0229 0.1317 176.3043 -176.1955 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 276.2047999999998 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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 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 46 H 1S 2S 47 H 1S 2S 48 H 1S 2S 49 H 1S 2S 50 H 1S 2S 51 H 1S 2S 52 H 1S 2S 1 0.0000 0.5784 -0.0002 0.5784 20.6172 -113.0299 -106.6675 0.0380 -28.5677 -0.0069 86.9772 -46.6698 -40.3074 0.0380 -28.5677 -0.0069 -0.0569 0.0187 -0.0158 0.0495 50.2644 -0.0366 -0.0171 6.8876 0.0165 10.6478 -8753.1515 -1145.8805 -791.3822 -1.5671 -942.0099 -1.9478 0.1348 24.4433 0.0675 -2031.5668 -2011.8313 -302.8082 -0.3742 13.2933 -0.6804 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 276.2047999999998 AuxInfo=1/0/N:11,12,19,21,20,22,5,6,7,8,13,14,15,16,9,10,17,18,3,4,1,2/E:(1,2)(3,4,5,6)(7,8,9,10)(11,12,13,14)(15,16)(17,18)(19,20)(21,22)/CRV:3.3,4.3,5.3,6.3,17.3,18.3,19.4,20.4/rA:52OON4N4CCCCCCCCCCCCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s3;s4;s4;s3;s4;s3;s4;s1s5;s1s6;s2s7;s2s8;s9;s10;s17;s18s19;s17;s18s21;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.7549694 0.0918770 0.0904505 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= 263 263 263 263 263 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 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= 18528 NPrTT= 92358 LenC2= 15229 LenP2D= 47135. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 280 RedAO= T EigKep= 8.13D-04 NBF= 280 NBsUse= 280 1.00D-06 EigRej= -1.00D+00 NBFU= 280 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= 263 263 263 263 263 MxSgAt= 52 MxSgA2= 52. 1 Closed 1 0 1 -961.677202818878 -961.786452121541 -0.109249302663 -961.961751224239 -0.175299102698 -961.975213073812 -0.013461849573 -961.980793156139 -0.005580082327 -961.981106061869 -0.000312905730 -961.981138284389 -0.000032222521 -961.981645321185 -0.000507036796 -961.981646430026 -0.000001108840 -961.981646429690 0.000000000336 -961.981646560573 -0.000000130883 -961.981646564329 -0.000000003756 -961.981646564725 -0.000000000396 -961.981646564742 -0.000000000017 -961.981646565 14 9.575632407602e+02 -5.958781264443e+03 2.158102991650e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=785188564. IVT= 257214 IEndB= 257214 NGot= 939524096 MDV= 165429413 LenX= 165429413 LenY= 165350572 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. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 39340 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.73662925e-05 2.27551916e-01 -6.23501753e-05 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 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.014066335 -0.003784168 -0.014000091 0.014069677 -0.003758369 0.014004131 0.000274898 0.003454614 0.004567849 -0.000278562 0.003451556 -0.004569936 0.006298816 -0.009538099 -0.021430216 -0.021977911 0.012660544 0.002006382 -0.006292370 -0.009519121 0.021437845 0.021963074 0.012675895 -0.002020189 -0.001549656 0.026059627 -0.000337415 0.001530977 0.026062142 0.000309400 0.003116853 -0.015599226 0.018188860 -0.003105560 -0.015627894 -0.018175913 0.003645755 -0.005323238 -0.011969242 -0.014047037 0.006298101 0.001440619 -0.003641944 -0.005315694 0.011975449 0.014043682 0.006308764 -0.001446273 -0.009112886 -0.000146427 0.001106079 0.009113432 -0.000142112 -0.001101445 -0.002808529 -0.000540639 -0.009517634 0.000777335 -0.000256489 -0.009794807 -0.000779426 -0.000248016 0.009793623 0.002808686 -0.000526304 0.009519427 -0.004498354 0.003751800 0.005123968 -0.001309306 -0.001668535 0.010285345 0.007125609 -0.007491194 0.004065475 0.006736862 -0.003700514 -0.003562263 0.004495859 0.003749908 -0.005128281 0.001310119 -0.001675552 -0.010282700 -0.007118478 -0.007501274 -0.004056668 -0.006734348 -0.003702346 0.003565918 -0.001376494 -0.011073503 -0.005035366 0.000197650 -0.011380905 0.005560071 0.001388038 -0.011067460 0.005046874 -0.000191576 -0.011387439 -0.005548267 0.001314914 0.006521686 -0.004683454 -0.002673541 0.003475907 -0.005026111 -0.001557848 0.003530280 -0.006095209 -0.001318331 0.006527820 0.004681788 0.002672177 0.003484423 0.005021858 0.001556282 0.003537468 0.006090564 0.009509895 0.002339608 0.007547048 0.003193633 -0.002977489 0.001501743 -0.000548061 -0.000222728 0.004265915 0.009112063 0.002987286 0.008839414 -0.009511723 0.002324096 -0.007549828 -0.003191435 -0.002980192 -0.001500648 0.000549786 -0.000227190 -0.004266467 -0.009114731 0.002970454 -0.008842717 -0.001279049 0.001277335 -0.000884246 0.000932548 0.001326210 -0.001116500 -0.000933756 0.001327953 0.001114092 0.001278626 0.001278639 0.000882151 0.026062142 0.007891440 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -961.998890244657 -961.998914999601 -0.000024754944 -961.998914873806 0.000000125794 -961.998915136362 -0.000000262555 -961.998915146272 -0.000000009911 -961.998915148191 -0.000000001919 -961.998915148291 -0.000000000100 -961.998915148278 0.000000000013 -961.998915148 8 9.571369634730e+02 -5.904566230365e+03 2.131438749871e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=785188564. IVT= 257214 IEndB= 257214 NGot= 939524096 MDV= 165429413 LenX= 165429413 LenY= 165350572 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. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 39340 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (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 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 -18.977877 -18.977876 -14.360595 -14.360594 -10.195600 -10.195595 -10.183028 -10.183027 -10.180586 -10.180584 -10.176453 -10.176453 -10.166531 -10.166529 -10.166428 -10.166409 -10.163533 -10.163531 -10.149653 -10.149625 -10.149325 -10.149322 -1.171484 -1.171470 -1.142241 -1.142183 -1.027879 -0.969293 -0.946089 -0.946039 -0.923483 -0.921640 -0.917845 -0.914937 -0.882458 -0.841122 -0.835591 -0.835364 -0.815880 -0.793907 -0.767649 -0.752745 -0.751696 -0.718139 -0.716281 -0.702490 -0.695259 -0.691679 -0.687889 -0.669823 -0.669025 -0.660828 -0.654316 -0.647645 -0.647293 -0.640160 -0.627905 -0.624733 -0.614543 -0.609454 -0.604457 -0.601018 -0.599135 -0.595299 -0.591611 -0.591528 -0.591077 -0.581310 -0.579739 -0.577832 -0.567943 -0.563528 -0.561031 -0.551849 -0.542176 -0.539724 -0.538399 -0.476941 -0.475860 -0.472740 -0.468618 -0.424596 -0.424547 -0.305336 -0.281610 -0.220275 -0.200308 -0.177246 -0.173528 -0.166168 -0.166074 -0.161805 -0.161196 -0.155125 -0.151106 -0.149585 -0.144218 -0.140775 -0.137359 -0.121284 -0.120253 -0.117773 -0.115868 -0.112847 -0.110488 -0.109326 -0.108343 -0.103046 -0.096571 -0.085297 -0.084121 -0.080815 -0.075906 -0.067256 -0.062524 -0.060090 -0.057434 -0.055817 -0.052769 -0.048144 -0.043680 -0.040147 -0.039096 -0.035580 -0.031641 -0.022488 -0.020259 -0.013321 -0.012955 -0.005127 0.002498 0.002772 0.007575 0.023168 0.024094 0.025101 0.042241 0.050597 0.051062 0.053912 0.061992 0.069860 0.072486 0.073295 0.075943 0.077553 0.082194 0.090059 0.091798 0.094780 0.099917 0.102029 0.112983 0.114725 0.115365 0.118530 0.119817 0.124152 0.125825 0.146890 0.149819 0.157214 0.165371 0.170267 0.173056 0.182499 0.182968 0.191186 0.192484 0.204117 0.204957 0.214018 0.220689 0.221037 0.225140 0.230515 0.238557 0.252153 0.259930 0.279758 0.296033 0.309636 0.310330 0.322455 0.341714 0.341992 0.383788 0.389681 0.398707 0.399453 0.414428 0.439662 0.475575 0.482368 0.500598 0.501307 0.526993 0.562178 0.573142 0.576106 0.589876 0.614828 0.616296 0.642486 0.656126 0.678397 0.693709 0.694974 0.707280 0.711858 0.715294 0.719277 0.730201 0.731644 0.743180 0.757963 0.758866 0.771837 0.773343 0.788909 0.792393 0.809367 0.811072 0.821397 0.828355 0.837873 0.849216 0.865232 0.869632 0.879644 0.887086 0.912294 0.926383 0.929291 0.935948 0.937559 0.943305 0.960545 0.978156 0.989667 0.997375 1.006269 1.014309 1.018341 1.033779 1.036447 1.077522 1.080185 1.082718 1.147907 1.177511 1.244918 1.265608 1.286231 1.323068 1.360977 1.496684 1.497019 22.105239 22.218798 22.235038 22.302156 22.315362 22.316195 22.325366 22.328262 22.334321 22.356758 22.375608 22.382060 22.406827 22.414526 22.420456 22.424889 22.483804 22.551374 31.214535 31.216927 41.304191 41.304342 29.117567 29.117567 22.050108 22.050120 15.956201 15.956714 15.956508 15.956512 15.956525 15.956579 15.955625 15.955628 15.957711 15.957713 15.954311 15.956446 15.957730 15.957755 15.952687 15.955444 15.954233 15.954325 1.975324 1.976074 2.243114 2.243810 1.495655 1.543974 1.481444 1.482086 1.531848 1.531137 1.469117 1.581590 1.616684 1.635760 1.526347 1.541746 1.655166 1.422513 1.452187 1.396780 1.429553 1.153919 1.175866 1.184092 1.257185 1.276998 1.377595 1.223471 1.179437 1.312951 1.380132 1.289605 1.257578 1.314877 1.228221 1.244800 1.215376 1.287309 1.218460 1.212986 1.219809 1.194865 1.351975 1.298551 1.269478 1.349684 1.304220 1.328530 1.349495 1.318280 1.126270 1.440066 1.361205 1.437831 1.366378 1.984327 2.143107 1.368254 1.218406 2.285612 2.285362 1.554534 1.394454 1.863152 1.999251 1.944250 1.491967 1.692247 1.785423 1.850446 1.855976 1.363119 1.660421 1.414159 1.586378 1.289123 1.530438 1.545121 1.637983 1.444081 1.182873 1.289072 1.385939 1.349030 1.168361 1.230243 1.285638 1.169335 1.160529 1.459879 1.398187 1.646944 1.780407 1.472049 1.436198 1.437256 1.426936 1.339874 1.445290 1.442255 1.511489 1.394584 1.564140 1.593948 1.444156 1.486495 1.342026 1.506009 1.543491 1.333562 1.393748 1.634765 1.486705 1.339354 1.493542 1.405545 1.530152 1.617459 1.383187 1.413404 1.527275 1.577350 1.319820 1.758992 1.223603 1.661935 1.441489 2.019470 1.925411 1.598688 2.107907 1.637389 2.129496 1.843534 1.964742 1.656885 1.834624 1.987935 1.583113 1.681932 2.195820 1.800868 1.833584 1.827863 1.878514 1.793320 1.838181 1.921759 1.799568 1.899319 1.970500 1.662318 1.752085 1.847301 1.676157 1.634235 1.793607 1.545525 1.689327 1.736768 2.114712 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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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 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 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S|49 H 1S|2S|50 H 1S|2S|51 H 1S|2S|52 H 1S|2S 1.13236 0.85936 0.95057 0.88189 1.06844 1.25564 1.10994 0.25094 0.38515 0.28335 1.13236 0.85936 0.95057 0.88189 1.06864 1.25572 1.10967 0.25113 0.38519 0.28312 1.15946 0.83082 0.83264 0.76546 1.00180 0.99556 0.99788 0.18287 0.16630 0.13374 1.15946 0.83082 0.83264 0.76546 1.00179 0.99556 0.99788 0.18289 0.16627 0.13376 1.17434 0.81409 0.73572 0.63467 0.95745 0.88525 0.78054 0.16901 0.09993 0.07909 1.17435 0.81409 0.73564 0.63467 0.70997 0.92650 0.98257 0.00803 0.10147 0.24858 1.17434 0.81409 0.73572 0.63467 0.95744 0.88550 0.78028 0.16892 0.10020 0.07891 1.17435 0.81409 0.73564 0.63467 0.71007 0.92642 0.98255 0.00803 0.10150 0.24856 1.17434 0.81402 0.72774 0.73178 0.86945 0.77361 0.98437 0.06072 0.06073 0.35352 1.17434 0.81402 0.72774 0.73178 0.86929 0.77374 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2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 46 H 1S 2S 47 H 1S 2S 48 H 1S 2S 49 H 1S 2S 50 H 1S 2S 51 H 1S 2S 52 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 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 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S|49 H 1S|2S|50 H 1S|2S|51 H 1S|2S|52 H 1S|2S 1.13245 0.85928 0.95591 0.90154 1.06705 1.24735 1.08250 0.27487 0.38750 0.28151 1.13245 0.85928 0.95591 0.90154 1.06725 1.24745 1.08220 0.27505 0.38756 0.28126 1.15953 0.83078 0.83230 0.78231 0.98993 0.98588 0.99083 0.19615 0.17937 0.15326 1.15953 0.83078 0.83230 0.78231 0.98992 0.98588 0.99084 0.19616 0.17933 0.15329 1.17437 0.81406 0.73997 0.62983 0.95814 0.89727 0.76269 0.15860 0.11315 0.07445 1.17438 0.81405 0.74027 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C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.189973 -0.189969 -0.100331 -0.100331 -0.322533 -0.320979 -0.322543 -0.320982 -0.540596 -0.540582 -0.575483 -0.575488 -0.341510 -0.346667 -0.341506 -0.346670 0.447779 0.447763 -0.372792 -0.375539 -0.375540 -0.372787 0.262726 0.276650 0.282110 0.270837 0.262730 0.276655 0.282118 0.270833 0.288831 0.293065 0.288825 0.293066 0.281409 0.270996 0.266968 0.281408 0.270998 0.266967 0.283610 0.222109 0.226572 0.292215 0.283612 0.222106 0.226568 0.292217 0.259631 0.260897 0.260898 0.259634 2.00000 -4.13586174e-05 1.21766447e-01 1.50199964e-04 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.0001 0.3095 0.0004 0.3095 25.0916 -112.9892 -106.6631 0.0403 -29.9625 -0.0088 89.9452 -48.1357 -41.8096 0.0403 -29.9625 -0.0088 -0.0877 -4.7976 -0.0095 0.0391 46.5565 -0.0232 -0.0037 7.1049 0.0143 6.6625 -9546.3367 -1089.2874 -813.1188 -1.8296 -1157.3426 -2.0553 0.1221 1.1014 0.0276 -2120.9699 -2131.2204 -294.2482 -0.4924 14.2090 -0.7532 0 -961.9989151 3.733E-9 2.072E-5 66.8720578,-35.7876801,-31.0843777,0.0299599,-22.2764047,-0.0065724 C01 [X(C18H30N2O2)] -0.0002525 0.41813 -0.000037 @ -0.000028431 0.000001663 -0.000011313 0.000028340 0.000001375 0.000010943 -0.000027901 -0.000075618 0.000024259 0.000027650 -0.000075167 -0.000023205 -0.000002712 -0.000004833 0.000033304 -0.000003037 -0.000002488 0.000035348 0.000002820 -0.000005475 -0.000033548 0.000003297 -0.000002516 -0.000035332 0.000037611 0.000053112 -0.000009775 -0.000037296 0.000052823 0.000009728 -0.000015616 0.000041196 -0.000023604 0.000015461 0.000041437 0.000023288 0.000051758 -0.000031054 -0.000052494 -0.000045845 0.000039730 0.000028324 -0.000051576 -0.000031192 0.000052157 0.000045833 0.000039355 -0.000028215 -0.000029152 0.000001313 0.000022581 0.000029205 0.000001110 -0.000022270 0.000003416 0.000011185 -0.000008739 0.000000525 0.000009494 -0.000009867 -0.000000268 0.000009319 0.000009962 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-0.000017898 -0.000003020 -0.000003444 0.000000128 0.000000776 -0.000003380 -0.000001734 -0.000000732 -0.000003820 0.000001928 0.000002999 -0.000003811 0.000000124 276.2047999999998 AuxInfo=1/0/N:11,12,19,21,20,22,5,6,7,8,13,14,15,16,9,10,17,18,3,4,1,2/E:(1,2)(3,4,5,6)(7,8,9,10)(11,12,13,14)(15,16)(17,18)(19,20)(21,22)/CRV:3.3,4.3,5.3,6.3,17.3,18.3,19.4,20.4/rA:52OON4N4CCCCCCCCCCCCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s3;s4;s4;s3;s4;s3;s4;s1s5;s1s6;s2s7;s2s8;s9;s10;s17;s18s19;s17;s18s21;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2033 CBGUSER 000116260 EM64L-G09RevD.01 3-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 150 C1[X(C18H30N2O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 276.2047999999998 2 1 AuxInfo=1/0/N:11,12,19,21,20,22,5,6,7,8,13,14,15,16,9,10,17,18,3,4,1,2/E:(1,2)(3,4,5,6)(7,8,9,10)(11,12,13,14)(15,16)(17,18)(19,20)(21,22)/CRV:3.3,4.3,5.3,6.3,17.3,18.3,19.4,20.4/rA:52OON4N4CCCCCCCCCCCCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s3;s4;s4;s3;s4;s3;s4;s1s5;s1s6;s2s7;s2s8;s9;s10;s17;s18s19;s17;s18s21;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-29805.inp" -scrdir="/scratch/" chk=000116260-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000116260 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 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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| 0.000061 0.000019 0.004270 0.001659 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.448137e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1853.9916167775 280 648 280 83 83 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 C18H30N2O2(2+) 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 0 276.2047999999998 AuxInfo=1/0/N:11,12,19,21,20,22,5,6,7,8,13,14,15,16,9,10,17,18,3,4,1,2/E:(1,2)(3,4,5,6)(7,8,9,10)(11,12,13,14)(15,16)(17,18)(19,20)(21,22)/CRV:3.3,4.3,5.3,6.3,17.3,18.3,19.4,20.4/rA:52OON4N4CCCCCCCCCCCCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s3;s4;s4;s3;s4;s3;s4;s1s5;s1s6;s2s7;s2s8;s9;s10;s17;s18s19;s17;s18s21;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.7549694 0.0918770 0.0904505 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= 18528 NPrTT= 92358 LenC2= 15229 LenP2D= 47135. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 280 RedAO= T EigKep= 8.13D-04 NBF= 280 NBsUse= 280 1.00D-06 EigRej= -1.00D+00 NBFU= 280 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= 263 263 263 263 263 MxSgAt= 52 MxSgA2= 52. 1 Closed 1 0 1 -961.696470409966 -961.740593277258 -0.044122867292 -961.976132350451 -0.235539073193 -961.992279909537 -0.016147559086 -961.997591474220 -0.005311564682 -961.998064078583 -0.000472604363 -961.998100179594 -0.000036101011 -961.998907360985 -0.000807181391 -961.998908859668 -0.000001498684 -961.998908846972 0.000000012697 -961.998909044869 -0.000000197897 -961.998909050384 -0.000000005516 -961.998909050933 -0.000000000549 -961.998909051001 -0.000000000068 -961.998909051018 -0.000000000016 -961.998909051 15 9.571370005629e+02 -5.904566333406e+03 2.131438807014e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=785189036. IVT= 257686 IEndB= 257686 NGot= 939524096 MDV= 165428941 LenX= 165428941 LenY= 165350100 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. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 39340 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 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= 939523292 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=784946484. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 39340 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 159 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 156 vectors produced by pass 0 Test12= 1.64D-14 1.00D-09 XBig12= 3.43D+02 1.07D+01. AX will form 156 AO Fock derivatives at one time. 156 vectors produced by pass 1 Test12= 1.64D-14 1.00D-09 XBig12= 6.68D+01 1.78D+00. 156 vectors produced by pass 2 Test12= 1.64D-14 1.00D-09 XBig12= 1.50D-01 4.06D-02. 156 vectors produced by pass 3 Test12= 1.64D-14 1.00D-09 XBig12= 2.57D-05 5.16D-04. 70 vectors produced by pass 4 Test12= 1.64D-14 1.00D-09 XBig12= 1.96D-09 3.17D-06. 3 vectors produced by pass 5 Test12= 1.64D-14 1.00D-09 XBig12= 4.69D-14 1.55D-08. InvSVY: IOpt=1 It= 1 EMax= 2.49D-14 Solved reduced A of dimension 697 with 159 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 207.50 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 284.471 0.000 155.715 6.152 -0.002 182.306 413.971 0.001 252.154 4.229 -0.007 360.913 (Enter /mnt/data/applications/G09/g09/l716.exe) PT5556.100S Tue Oct 3 21:36:37 2017 -18.97788 -18.97787 -14.36060 -14.36059 -10.19560 -10.19559 -10.18303 -10.18303 -10.18059 -10.18058 -10.17645 -10.17645 -10.16653 -10.16653 -10.16643 -10.16641 -10.16353 -10.16353 -10.14965 -10.14962 -10.14932 -10.14932 -1.17148 -1.17147 -1.14224 -1.14218 -1.02788 -0.96929 -0.94609 -0.94604 -0.92348 -0.92164 -0.91784 -0.91494 -0.88246 -0.84112 -0.83559 -0.83536 -0.81588 -0.79391 -0.76765 -0.75274 -0.75170 -0.71814 -0.71628 -0.70249 -0.69526 -0.69168 -0.68789 -0.66982 -0.66902 -0.66083 -0.65432 -0.64765 -0.64729 -0.64016 -0.62790 -0.62473 -0.61454 -0.60945 -0.60446 -0.60102 -0.59914 -0.59530 -0.59161 -0.59153 -0.59108 -0.58131 -0.57974 -0.57783 -0.56794 -0.56353 -0.56103 -0.55185 -0.54218 -0.53972 -0.53840 -0.47694 -0.47586 -0.47274 -0.46862 -0.42460 -0.42455 -0.30534 -0.28161 -0.22027 -0.20031 -0.17725 -0.17353 -0.16617 -0.16607 -0.16180 -0.16120 -0.15513 -0.15111 -0.14959 -0.14422 -0.14077 -0.13736 -0.12128 -0.12025 -0.11777 -0.11587 -0.11285 -0.11049 -0.10933 -0.10834 -0.10305 -0.09657 -0.08530 -0.08412 -0.08082 -0.07591 -0.06726 -0.06252 -0.06009 -0.05743 -0.05582 -0.05277 -0.04814 -0.04368 -0.04015 -0.03910 -0.03558 -0.03164 -0.02249 -0.02026 -0.01332 -0.01295 -0.00513 0.00250 0.00277 0.00758 0.02317 0.02409 0.02510 0.04224 0.05060 0.05106 0.05391 0.06199 0.06986 0.07249 0.07330 0.07594 0.07755 0.08219 0.09006 0.09180 0.09478 0.09992 0.10203 0.11298 0.11473 0.11537 0.11853 0.11982 0.12415 0.12583 0.14689 0.14982 0.15721 0.16537 0.17027 0.17305 0.18250 0.18297 0.19119 0.19248 0.20412 0.20496 0.21402 0.22069 0.22104 0.22514 0.23052 0.23856 0.25215 0.25993 0.27976 0.29603 0.30964 0.31033 0.32246 0.34171 0.34199 0.38379 0.38968 0.39871 0.39945 0.41443 0.43966 0.47558 0.48237 0.50060 0.50131 0.52700 0.56218 0.57314 0.57611 0.58988 0.61483 0.61630 0.64249 0.65613 0.67840 0.69371 0.69497 0.70728 0.71186 0.71530 0.71928 0.73020 0.73164 0.74318 0.75796 0.75887 0.77184 0.77334 0.78891 0.79239 0.80937 0.81107 0.82140 0.82836 0.83787 0.84922 0.86523 0.86963 0.87964 0.88709 0.91229 0.92638 0.92929 0.93595 0.93756 0.94331 0.96054 0.97816 0.98967 0.99738 1.00627 1.01431 1.01834 1.03378 1.03645 1.07752 1.08018 1.08272 1.14791 1.17751 1.24492 1.26561 1.28623 1.32307 1.36098 1.49669 1.49702 22.10524 22.21880 22.23504 22.30216 22.31536 22.31619 22.32537 22.32826 22.33432 22.35676 22.37561 22.38206 22.40683 22.41453 22.42046 22.42489 22.48380 22.55137 31.21453 31.21693 41.30419 41.30434 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 O O N N C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.189973 -0.189968 -0.100337 -0.100334 -0.322537 -0.320980 -0.322548 -0.320983 -0.540569 -0.540562 -0.575488 -0.575493 -0.341489 -0.346681 -0.341487 -0.346684 0.447792 0.447777 -0.372802 -0.375544 -0.375546 -0.372798 0.262725 0.276650 0.282111 0.270837 0.262730 0.276655 0.282119 0.270834 0.288823 0.293055 0.288820 0.293057 0.281411 0.270996 0.266968 0.281410 0.270998 0.266968 0.283606 0.222104 0.226576 0.292218 0.283609 0.222101 0.226572 0.292219 0.259631 0.260898 0.260899 0.259634 2.00000 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 O O N N C C C C C C C C C C C C C C C C C C -0.189973 -0.189968 -0.100337 -0.100334 0.216838 0.231968 0.216837 0.231970 0.041309 0.041315 0.243887 0.243883 0.164222 0.172113 0.164223 0.172108 0.447792 0.447777 -0.113172 -0.114646 -0.114647 -0.113164 2.00000 8.46702622e-05 -4.18149336e-01 1.55227225e-04 2.84470728e+02 -1.02707093e-04 1.55715486e+02 6.15222581e+00 -1.84103135e-03 1.82306024e+02 -0.0007 0.0006 0.0009 1.7502 5.1577 21.4866 25.3374 33.8662 36.1312 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 25.2604 33.6439 36.1311 64.9401 65.9782 88.3430 147.0837 148.3614 157.1069 202.0336 206.0831 210.4724 225.1411 260.2553 279.7492 285.8450 293.4402 315.9461 344.0813 348.6197 368.2900 380.7584 398.3797 405.2213 406.0165 428.6269 429.2736 456.2110 480.5031 481.0774 496.2074 502.8664 585.9515 611.1970 635.3426 637.5310 676.6803 685.7523 724.4474 773.4711 785.4024 801.2952 805.3958 815.2065 822.0348 844.0926 854.2886 859.1456 863.6324 873.9508 885.1566 919.3813 930.9965 964.7497 979.0460 979.2807 988.4420 997.0218 999.4612 999.8218 999.9077 1013.2454 1019.0027 1019.2081 1039.7363 1039.7669 1083.3091 1083.6513 1113.2387 1123.2063 1143.7266 1154.5501 1155.2485 1174.3132 1174.3597 1205.7494 1206.3115 1207.6655 1215.2138 1220.7786 1231.4367 1232.7903 1266.2181 1266.7784 1276.5028 1276.5373 1307.6299 1310.8730 1325.5537 1326.8494 1335.7106 1345.1517 1347.8185 1354.8192 1358.1805 1375.3561 1376.4624 1385.2509 1394.4430 1396.0556 1414.3692 1432.6371 1432.7980 1439.8701 1440.0011 1451.1686 1451.3594 1460.8692 1460.9541 1467.4537 1467.9898 1475.4007 1475.6366 1486.8711 1487.6460 1492.4674 1492.8897 1505.7973 1576.7327 1619.6186 2978.4772 2978.5274 2982.4624 2982.4792 3025.4191 3025.6659 3029.8077 3029.8456 3031.3111 3031.3338 3034.7145 3034.7834 3095.9520 3096.0435 3097.2963 3097.3070 3099.5656 3099.5742 3108.1601 3108.1695 3111.8721 3111.8877 3131.2500 3132.4945 3144.6595 3144.6781 3149.0842 3154.2622 3161.5418 3161.5981 4.5934 3.7604 3.3422 4.1022 3.9326 4.2390 3.6863 4.1227 5.1045 2.4917 1.4137 1.5913 3.1480 2.5001 1.4493 1.8005 3.1908 4.0941 2.9000 3.0409 2.0290 2.1399 2.0283 2.6374 2.1029 1.9144 1.9011 3.7694 2.9810 3.1005 3.2259 3.4113 3.3131 2.3129 3.4214 3.4667 3.3088 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