Gaussian 09 GINC-KIMIK2032 CBGUSER 000100127 EM64L-G09RevD.01 26-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 304.2115999999998 0 1 AuxInfo=1/0/N:24,22,21,23,12,20,15,19,18,8,14,13,16,6,10,7,11,17,5,9,2,4,3,1/CRV:9.3,11.3,18.3,20.3,22.1,23.1/rA:58OOO1O1CCCCC3CCCCC3CCC3C3CCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s1;s5;s5;s6;s1s3s7;;s2s10;s6;s11;s8;s7;;s4s10s16;s14s16;s13;s10;s13;s14;s16;s19;s5;s6;s7;s8;s8;s10;s11;s12;s12;s12;s13;s15;s15;s15;s16;s18;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s2;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-18817.inp" -scrdir="/scratch/" chk=000100127.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-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=-1,14=-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=-1,14=-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 000100127 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 16 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 R57 R58 1 1 2 2 3 4 5 5 5 6 6 6 7 7 7 8 8 8 10 10 10 10 11 11 12 12 12 13 13 13 14 14 15 15 15 16 16 16 16 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 5 9 11 55 9 17 6 7 25 8 12 26 9 15 27 14 28 29 11 17 20 30 13 31 32 33 34 19 21 35 18 22 36 37 38 17 18 23 39 40 24 41 42 43 44 45 46 47 48 49 50 51 52 53 54 56 57 58 1.4546 1.36 1.4321 0.9719 1.2103 1.2323 1.5293 1.5259 1.0987 1.5413 1.5329 1.0967 1.5391 1.5083 1.096 1.5179 1.0987 1.0978 1.5449 1.534 1.5258 1.0953 1.5532 1.0969 1.0957 1.0955 1.0939 1.5443 1.537 1.097 1.348 1.5039 1.0949 1.0948 1.0952 1.5278 1.5048 1.5274 1.0927 1.0906 1.5236 1.0967 1.0962 1.0942 1.0964 1.0948 1.0935 1.0938 1.0951 1.0943 1.0955 1.0926 1.0953 1.0957 1.0961 1.0944 1.0936 1.0952 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 A105 A106 A107 A108 A109 A110 5 11 1 1 1 6 6 7 5 5 5 8 8 12 5 5 5 9 9 15 6 6 6 14 14 28 1 1 3 11 11 11 17 17 20 2 2 2 10 10 13 6 6 6 32 32 33 11 11 11 19 19 21 8 8 18 7 7 7 36 36 37 17 17 17 18 18 23 4 4 10 14 14 16 13 13 13 24 24 41 10 10 10 43 43 44 13 13 13 46 46 47 14 14 14 49 49 50 16 16 16 52 52 53 19 19 19 56 56 57 1 2 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 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 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 23 23 23 23 23 23 24 24 24 24 24 24 9 55 6 7 25 7 25 25 8 12 26 12 26 26 9 15 27 15 27 27 14 28 29 28 29 29 3 7 7 17 20 30 20 30 30 10 13 31 13 31 31 32 33 34 33 34 34 19 21 35 21 35 35 18 22 22 36 37 38 37 38 38 18 23 39 23 39 39 10 16 16 16 40 40 24 41 42 41 42 42 43 44 45 44 45 45 46 47 48 47 48 48 49 50 51 50 51 51 52 53 54 53 54 54 56 57 58 57 58 58 92.5628 108.0565 110.5104 90.5475 110.1593 118.5116 112.1061 112.8834 112.4389 108.9645 109.5926 108.9338 110.4947 106.2097 83.2156 118.0481 115.4196 114.4346 110.7245 111.8861 114.5156 109.4757 109.4925 106.3349 111.0067 105.585 128.6911 93.6741 137.6334 110.2116 113.6949 110.5482 107.6259 107.0845 107.4044 108.5907 109.4796 105.5453 115.7068 108.478 108.5594 111.0741 110.9332 111.9276 108.1302 107.5478 107.0336 112.8718 109.582 108.6238 110.8256 106.3103 108.4678 119.8421 115.1832 124.9546 110.7626 110.513 111.9247 107.7389 107.8897 107.8547 106.6852 110.9893 108.2554 110.9735 111.6485 108.2725 121.4601 121.7464 116.7929 128.1228 117.226 114.6512 113.5244 110.0001 109.3893 109.2789 107.6497 106.7526 111.2235 110.6672 112.4713 107.0053 108.0876 107.1393 111.6925 111.5847 111.1026 105.8993 108.1977 108.135 110.5727 110.4571 112.8761 108.5384 108.0024 106.2042 111.0107 110.4262 111.7557 108.132 108.1162 107.2446 111.2114 111.784 109.8214 108.7674 107.9388 107.1598 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 9 9 5 5 55 55 55 1 1 1 7 7 7 25 25 25 1 1 1 6 6 6 25 25 25 5 5 5 12 12 12 26 26 26 5 5 5 8 8 8 26 26 26 5 5 15 15 27 27 5 5 5 9 9 9 27 27 27 6 6 28 28 29 29 17 17 17 20 20 20 30 30 30 11 11 20 20 30 30 11 11 11 17 17 17 30 30 30 2 2 2 10 10 10 31 31 31 11 11 11 21 21 21 35 35 35 11 11 11 19 19 19 35 35 35 8 8 22 22 8 8 8 18 18 18 18 18 23 23 39 39 17 17 23 23 39 39 17 17 17 18 18 18 39 39 39 13 13 13 41 41 41 42 42 42 1 1 1 1 1 2 2 2 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 14 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 19 19 19 19 19 19 19 19 19 5 5 5 9 9 11 11 11 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 12 12 12 12 12 12 12 12 12 9 9 9 9 9 9 15 15 15 15 15 15 15 15 15 14 14 14 14 14 14 11 11 11 11 11 11 11 11 11 17 17 17 17 17 17 20 20 20 20 20 20 20 20 20 13 13 13 13 13 13 13 13 13 19 19 19 19 19 19 19 19 19 21 21 21 21 21 21 21 21 21 18 18 18 18 22 22 22 22 22 22 17 17 17 17 17 17 18 18 18 18 18 18 23 23 23 23 23 23 23 23 23 24 24 24 24 24 24 24 24 24 6 7 25 3 7 10 13 31 8 12 26 8 12 26 8 12 26 9 15 27 9 15 27 9 15 27 14 28 29 14 28 29 14 28 29 32 33 34 32 33 34 32 33 34 1 3 1 3 1 3 36 37 38 36 37 38 36 37 38 18 22 18 22 18 22 2 13 31 2 13 31 2 13 31 4 16 4 16 4 16 43 44 45 43 44 45 43 44 45 19 21 35 19 21 35 19 21 35 24 41 42 24 41 42 24 41 42 46 47 48 46 47 48 46 47 48 16 40 16 40 49 50 51 49 50 51 4 10 4 10 4 10 14 40 14 40 14 40 52 53 54 52 53 54 52 53 54 56 57 58 56 57 58 56 57 58 -120.8483 0.0316 114.725 -179.6621 -0.0314 -74.441 52.7451 169.4136 -79.1154 160.0132 44.1879 178.4795 57.6081 -58.2172 44.19 -76.6813 167.4933 -0.0281 114.0902 -109.7851 113.7969 -132.0848 4.04 -112.2456 1.8728 137.9975 80.8751 -159.8396 -44.5319 -158.2359 -38.9506 76.3571 -41.9224 77.3629 -167.3294 58.677 178.9721 -61.5505 -64.3184 55.9768 175.4541 176.6563 -63.0485 56.4289 0.0302 179.6024 -117.7487 61.8236 114.6859 -65.7418 -166.8587 73.8175 -46.4126 -71.4046 169.2716 49.0414 55.5654 -63.7584 176.0115 -123.4407 58.114 115.5273 -62.918 1.1688 -177.2765 -54.9813 -178.5133 59.2564 65.9457 -57.5863 -179.8166 -173.167 63.301 -58.9294 92.0111 -88.2701 -32.4814 147.2374 -147.6944 32.0244 66.3618 -174.8345 -55.0414 -171.273 -52.4694 67.3238 -56.272 62.5316 -177.6752 50.8483 174.8771 -66.7845 173.9134 -62.0578 56.2805 -63.8996 60.1292 178.4676 -176.6576 60.5464 -56.4079 60.0002 -62.7958 -179.7501 -57.6731 179.5309 62.5766 58.2316 176.5542 -62.6841 -176.5512 -58.2286 62.5331 -60.2035 58.1191 178.8808 -179.7619 0.1798 -1.4786 178.4631 -81.0846 39.0787 157.8075 100.5608 -139.2759 -20.5471 -58.3708 121.9113 62.6412 -117.0767 -178.6627 1.6194 -118.7214 61.3356 120.2566 -59.6864 -0.6348 179.4222 179.1332 59.2141 -60.0755 -62.416 177.6649 58.3752 60.4474 -59.4717 -178.7613 51.8589 -69.9274 171.2704 175.0513 53.265 -65.5372 -69.3707 168.843 50.0408 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 334 348 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 58 58 58 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= 22578 NPrTT= 112234 LenC2= 19846 LenP2D= 60018. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 308 RedAO= T EigKep= 1.38D-03 NBF= 308 NBsUse= 308 1.00D-06 EigRej= -1.00D+00 NBFU= 308 Using GEDIIS/GDIIS optimizer. local minimum Step number 25 out of a maximum of 334 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00109 0.00230 0.00253 0.00278 0.00304 0.00336 0.00383 0.00406 0.00422 0.00453 0.00541 0.00578 0.00606 0.00677 0.00816 0.01004 0.01285 0.01463 0.01625 0.01748 0.02568 0.03025 0.03297 0.03425 0.03463 0.03578 0.03663 0.03878 0.03924 0.04392 0.04604 0.04638 0.04754 0.04856 0.04873 0.04966 0.05027 0.05131 0.05276 0.05313 0.05341 0.05430 0.05445 0.05467 0.05560 0.05563 0.05583 0.05607 0.05626 0.05682 0.05748 0.05762 0.05803 0.05977 0.06055 0.07005 0.07204 0.07293 0.07573 0.07887 0.08327 0.08524 0.09365 0.09670 0.10149 0.12354 0.12816 0.14429 0.15385 0.15676 0.15801 0.15886 0.15958 0.15960 0.15999 0.16000 0.16000 0.16000 0.16001 0.16002 0.16002 0.16006 0.16016 0.16019 0.16029 0.16040 0.16045 0.16074 0.16129 0.16141 0.16372 0.16698 0.17085 0.17243 0.17446 0.17565 0.17727 0.18079 0.18841 0.20220 0.21649 0.22079 0.22704 0.23128 0.24260 0.24947 0.25182 0.25766 0.26669 0.27486 0.27781 0.27892 0.28102 0.28529 0.28763 0.28962 0.29584 0.29645 0.29749 0.29968 0.30122 0.30589 0.30935 0.31659 0.31842 0.32181 0.33190 0.33767 0.33805 0.33875 0.33983 0.33994 0.34039 0.34077 0.34082 0.34117 0.34151 0.34167 0.34171 0.34180 0.34188 0.34211 0.34214 0.34222 0.34228 0.34244 0.34256 0.34277 0.34311 0.34328 0.34338 0.34357 0.34397 0.34464 0.34473 0.34520 0.34536 0.34681 0.34898 0.35162 0.37502 0.40485 0.45446 0.52909 0.55804 0.88213 0.92490 0.99390 RFO step: Lambda=-1.49685091D-07. 1 2 3 0.00167713 0.00000249 0.00000000 0.00000225 0.00000016 0.00000016 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 R57 R58 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 A105 A106 A107 A108 A109 A110 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 2.95099 2.70032 2.80582 1.87373 2.33151 2.38189 2.89908 2.95065 2.08461 2.96321 2.93170 2.09659 2.91065 2.90624 2.08823 2.88017 2.09715 2.09390 2.97102 2.90192 2.91789 2.09586 2.94315 2.08921 2.09127 2.08847 2.08731 2.93617 2.92692 2.10153 2.57591 2.86568 2.08705 2.08773 2.08700 2.91793 2.87797 2.94635 2.09021 2.07825 2.91697 2.09286 2.09021 2.08479 2.08510 2.08959 2.08852 2.08621 2.09246 2.08993 2.09352 2.08389 2.08630 2.09126 2.08512 2.09271 2.08962 2.08852 1.57277 1.89361 1.94297 1.55165 1.86072 2.08779 1.98111 1.97980 1.96091 1.93266 1.86969 1.89647 1.90787 1.89507 1.50399 2.05155 1.98227 2.01981 1.93507 1.93509 2.01355 1.87290 1.87540 1.92890 1.90176 1.86514 2.22080 1.65471 2.40758 1.90434 1.98300 1.85216 1.94092 1.86740 1.91051 1.91989 1.94098 1.79365 1.98345 1.91549 1.90072 1.93692 1.92088 1.96168 1.87651 1.88704 1.87779 1.92435 1.94025 1.88476 1.93823 1.87782 1.89631 2.07074 2.03494 2.17720 1.92968 1.93023 1.92932 1.88792 1.89452 1.89098 1.88952 1.89774 1.90516 1.94672 1.92364 1.90050 2.11752 2.09789 2.06778 2.22198 2.07350 1.98770 1.98713 1.90848 1.88915 1.91349 1.90374 1.85725 1.94451 1.92314 1.95261 1.89281 1.89916 1.84822 1.96689 1.93052 1.92960 1.86978 1.88826 1.87534 1.92908 1.92755 1.96660 1.87669 1.88068 1.88005 1.91697 1.94698 1.91668 1.89461 1.89670 1.89097 1.94071 1.95839 1.92839 1.87976 1.88202 1.87131 -2.12963 -0.00822 1.98435 -3.12078 0.00836 -0.92030 1.29282 -2.95922 -1.46245 2.69660 0.63297 3.05031 0.92617 -1.13745 0.63713 -1.48701 2.73255 0.00764 2.05167 -1.93184 1.99815 -2.24101 0.05867 -1.87135 0.17268 2.47235 0.75652 2.91454 -1.36824 2.90116 -1.22400 0.77640 -1.31662 0.84141 2.84181 0.99114 3.06618 -1.12445 -1.17044 0.90460 2.99716 3.03926 -1.16889 0.92367 -0.00838 3.11841 -2.08238 1.04441 1.97775 -1.17864 -2.86506 1.32748 -0.76675 -1.12573 3.06680 0.97257 1.09731 -0.99334 -3.08757 -1.89484 1.22146 2.26010 -0.90678 0.21567 -2.95121 -0.94455 -3.13364 1.01668 1.23193 -0.95716 -3.09002 -2.95114 1.14296 -0.98991 1.89292 -1.24808 -0.30798 2.83420 -2.39354 0.74865 1.09008 -3.09133 -1.04018 -3.03643 -0.93465 1.11649 -0.97676 1.12502 -3.10702 0.98335 3.14074 -1.06380 -3.12202 -0.96464 1.11401 -0.98101 1.17638 -3.02816 -2.88556 1.25085 -0.76558 1.23907 -0.90771 -2.92414 -0.83411 -2.98089 1.28587 1.14855 -3.04211 -0.96700 -2.98519 -0.89266 1.18245 -0.92317 1.16936 -3.03872 3.07117 -0.06585 -0.04291 3.10326 -1.14854 0.92603 3.02939 1.96605 -2.24257 -0.13921 -1.10809 2.03291 1.00970 -2.13247 3.08085 -0.06133 -2.55391 0.58330 1.64201 -1.50396 -0.47128 2.66594 -3.10751 1.07415 -1.02260 -1.02512 -3.12664 1.05980 1.10160 -0.99992 -3.09667 1.02545 -1.08119 3.11467 -3.11370 1.06285 -1.02447 -1.08641 3.09014 1.00282 -0.00006 -0.00002 -0.00006 -0.00002 -0.00003 0.00003 0.00003 0.00000 -0.00001 0.00001 -0.00001 -0.00001 0.00000 -0.00004 0.00002 0.00001 0.00000 -0.00001 -0.00003 -0.00005 0.00001 0.00000 0.00003 0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00001 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-0.00003 -0.00001 0.00008 0.00011 -0.00009 -0.00003 -0.00005 0.00007 -0.00001 0.00001 -0.00001 0.00000 0.00017 -0.00001 -0.00001 0.00007 -0.00009 0.00004 -0.00005 0.00012 0.00004 -0.00003 -0.00001 -0.00003 0.00002 0.00005 -0.00005 0.00004 -0.00013 -0.00001 0.00000 0.00000 -0.00014 0.00001 -0.00002 0.00001 0.00002 -0.00001 0.00002 -0.00001 -0.00003 0.00000 0.00000 -0.00003 0.00000 0.00001 -0.00004 0.00001 -0.00001 -0.00002 0.00001 0.00002 0.00000 -0.00001 -0.00002 0.00000 0.00021 0.00005 0.00001 0.00000 -0.00009 0.00002 0.00003 0.00009 -0.00006 -0.00002 -0.00001 0.00006 -0.00006 0.00004 0.00011 -0.00007 -0.00002 -0.00001 -0.00004 0.00010 0.00011 -0.00004 -0.00013 0.00002 -0.00007 0.00004 -0.00004 0.00000 -0.00032 0.00009 -0.00003 -0.00012 0.00020 0.00020 0.00007 -0.00008 0.00001 0.00020 -0.00014 -0.00009 -0.00001 -0.00004 -0.00004 0.00002 0.00004 0.00005 -0.00022 0.00017 0.00006 0.00003 -0.00019 0.00015 -0.00013 -0.00001 0.00016 -0.00004 -0.00003 0.00007 0.00003 0.00000 -0.00003 -0.00012 0.00016 -0.00009 0.00000 -0.00001 0.00006 -0.00013 0.00006 0.00007 0.00019 -0.00003 -0.00016 0.00004 0.00002 -0.00017 0.00003 0.00003 0.00004 0.00001 0.00003 0.00001 -0.00004 0.00002 -0.00003 0.00014 -0.00001 0.00004 -0.00012 -0.00001 -0.00006 0.00005 0.00001 0.00006 0.00003 -0.00016 -0.00001 0.00002 0.00009 0.00002 -0.00005 -0.00004 -0.00004 -0.00004 0.00006 0.00000 0.00002 -0.00001 -0.00003 0.00034 0.00025 0.00028 -0.00036 -0.00025 0.00410 0.00436 0.00423 0.00031 0.00030 0.00042 0.00032 0.00031 0.00042 0.00036 0.00035 0.00047 -0.00023 -0.00021 -0.00024 -0.00019 -0.00017 -0.00019 -0.00024 -0.00022 -0.00024 -0.00032 -0.00033 -0.00038 -0.00034 -0.00035 -0.00040 -0.00038 -0.00040 -0.00044 0.00007 0.00007 0.00007 0.00000 0.00000 0.00000 -0.00002 -0.00003 -0.00003 0.00025 0.00038 0.00012 0.00024 0.00019 0.00032 -0.00066 -0.00065 -0.00064 -0.00055 -0.00055 -0.00053 -0.00061 -0.00061 -0.00059 0.00055 0.00101 0.00043 0.00089 0.00057 0.00103 0.00015 0.00004 0.00012 -0.00019 -0.00030 -0.00022 0.00008 -0.00003 0.00005 0.00025 0.00008 0.00046 0.00029 0.00016 -0.00001 -0.00048 -0.00050 -0.00052 -0.00092 -0.00095 -0.00096 -0.00063 -0.00065 -0.00067 -0.00255 -0.00256 -0.00224 -0.00235 -0.00236 -0.00204 -0.00247 -0.00248 -0.00216 -0.00059 -0.00068 -0.00065 -0.00066 -0.00075 -0.00072 -0.00074 -0.00083 -0.00080 0.00050 0.00044 0.00038 0.00035 0.00029 0.00023 0.00023 0.00017 0.00011 -0.00025 -0.00008 -0.00075 -0.00058 0.00407 0.00415 0.00419 0.00455 0.00463 0.00467 0.00053 0.00070 0.00056 0.00073 0.00067 0.00084 -0.00032 -0.00048 -0.00043 -0.00060 -0.00051 -0.00067 -0.00006 -0.00007 -0.00009 -0.00011 -0.00012 -0.00013 -0.00008 -0.00009 -0.00010 -0.00122 -0.00125 -0.00125 -0.00114 -0.00117 -0.00117 -0.00105 -0.00109 -0.00109 2.95100 2.70037 2.80559 1.87370 2.33150 2.38198 2.89920 2.95056 2.08457 2.96316 2.93177 2.09658 2.91066 2.90624 2.08823 2.88033 2.09714 2.09389 2.97109 2.90184 2.91792 2.09581 2.94327 2.08925 2.09124 2.08846 2.08728 2.93620 2.92698 2.10147 2.57595 2.86555 2.08704 2.08773 2.08700 2.91780 2.87799 2.94633 2.09021 2.07827 2.91696 2.09288 2.09020 2.08477 2.08509 2.08959 2.08849 2.08621 2.09247 2.08990 2.09352 2.08388 2.08629 2.09127 2.08514 2.09271 2.08961 2.08850 1.57277 1.89381 1.94302 1.55166 1.86072 2.08770 1.98113 1.97983 1.96100 1.93260 1.86967 1.89646 1.90793 1.89501 1.50403 2.05165 1.98220 2.01979 1.93506 1.93505 2.01365 1.87301 1.87536 1.92877 1.90178 1.86507 2.22084 1.65467 2.40758 1.90403 1.98308 1.85213 1.94080 1.86760 1.91071 1.91997 1.94090 1.79366 1.98365 1.91534 1.90063 1.93690 1.92084 1.96163 1.87653 1.88708 1.87783 1.92413 1.94042 1.88483 1.93826 1.87763 1.89646 2.07061 2.03492 2.17736 1.92965 1.93020 1.92939 1.88796 1.89452 1.89095 1.88940 1.89790 1.90507 1.94672 1.92363 1.90057 2.11738 2.09795 2.06785 2.22217 2.07347 1.98753 1.98717 1.90850 1.88899 1.91352 1.90377 1.85729 1.94451 1.92317 1.95262 1.89277 1.89918 1.84819 1.96703 1.93051 1.92963 1.86967 1.88826 1.87529 1.92913 1.92756 1.96666 1.87673 1.88053 1.88004 1.91699 1.94707 1.91669 1.89456 1.89667 1.89093 1.94067 1.95845 1.92840 1.87978 1.88202 1.87128 -2.12930 -0.00797 1.98464 -3.12114 0.00810 -0.91620 1.29718 -2.95499 -1.46213 2.69690 0.63339 3.05063 0.92648 -1.13703 0.63749 -1.48666 2.73302 0.00741 2.05146 -1.93208 1.99796 -2.24118 0.05848 -1.87159 0.17246 2.47211 0.75620 2.91421 -1.36862 2.90082 -1.22435 0.77601 -1.31700 0.84102 2.84137 0.99121 3.06624 -1.12438 -1.17044 0.90459 2.99716 3.03924 -1.16892 0.92364 -0.00812 3.11879 -2.08226 1.04465 1.97795 -1.17832 -2.86571 1.32683 -0.76739 -1.12629 3.06625 0.97204 1.09670 -0.99395 -3.08816 -1.89430 1.22247 2.26053 -0.90589 0.21624 -2.95018 -0.94440 -3.13361 1.01680 1.23174 -0.95746 -3.09024 -2.95106 1.14293 -0.98986 1.89317 -1.24800 -0.30752 2.83449 -2.39337 0.74864 1.08960 -3.09183 -1.04070 -3.03735 -0.93560 1.11553 -0.97739 1.12437 -3.10769 0.98080 3.13818 -1.06604 -3.12438 -0.96700 1.11197 -0.98347 1.17391 -3.03032 -2.88614 1.25017 -0.76623 1.23841 -0.90846 -2.92486 -0.83485 -2.98172 1.28506 1.14905 -3.04167 -0.96662 -2.98484 -0.89237 1.18268 -0.92294 1.16953 -3.03861 3.07092 -0.06593 -0.04366 3.10268 -1.14447 0.93017 3.03358 1.97060 -2.23794 -0.13454 -1.10756 2.03362 1.01026 -2.13175 3.08152 -0.06049 -2.55422 0.58282 1.64158 -1.50456 -0.47178 2.66526 -3.10758 1.07408 -1.02268 -1.02523 -3.12675 1.05967 1.10151 -1.00001 -3.09678 1.02423 -1.08244 3.11342 -3.11483 1.06168 -1.02564 -1.08746 3.08906 1.00173 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000057 0.000013 0.009558 0.001677 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.744415e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 R57 R58 1 1 2 2 3 4 5 5 5 6 6 6 7 7 7 8 8 8 10 10 10 10 11 11 12 12 12 13 13 13 14 14 15 15 15 16 16 16 16 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 5 9 11 55 9 17 6 7 25 8 12 26 9 15 27 14 28 29 11 17 20 30 13 31 32 33 34 19 21 35 18 22 36 37 38 17 18 23 39 40 24 41 42 43 44 45 46 47 48 49 50 51 52 53 54 56 57 58 1.5616 1.4289 1.4848 0.9915 1.2338 1.2604 1.5341 1.5614 1.1031 1.5681 1.5514 1.1095 1.5403 1.5379 1.105 1.5241 1.1098 1.108 1.5722 1.5356 1.5441 1.1091 1.5574 1.1056 1.1067 1.1052 1.1046 1.5538 1.5489 1.1121 1.3631 1.5165 1.1044 1.1048 1.1044 1.5441 1.523 1.5591 1.1061 1.0998 1.5436 1.1075 1.1061 1.1032 1.1034 1.1058 1.1052 1.104 1.1073 1.1059 1.1078 1.1027 1.104 1.1066 1.1034 1.1074 1.1058 1.1052 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 A105 A106 A107 A108 A109 A110 5 11 1 1 1 6 6 7 5 5 5 8 8 12 5 5 5 9 9 15 6 6 6 14 14 28 1 1 3 11 11 11 17 17 20 2 2 2 10 10 13 6 6 6 32 32 33 11 11 11 19 19 21 8 8 18 7 7 7 36 36 37 17 17 17 18 18 23 4 4 10 14 14 16 13 13 13 24 24 41 10 10 10 43 43 44 13 13 13 46 46 47 14 14 14 49 49 50 16 16 16 52 52 53 19 19 19 56 56 57 1 2 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 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 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 23 23 23 23 23 23 24 24 24 24 24 24 9 55 6 7 25 7 25 25 8 12 26 12 26 26 9 15 27 15 27 27 14 28 29 28 29 29 3 7 7 17 20 30 20 30 30 10 13 31 13 31 31 32 33 34 33 34 34 19 21 35 21 35 35 18 22 22 36 37 38 37 38 38 18 23 39 23 39 39 10 16 16 16 40 40 24 41 42 41 42 42 43 44 45 44 45 45 46 47 48 47 48 48 49 50 51 50 51 51 52 53 54 53 54 54 56 57 58 57 58 58 90.1132 108.4957 111.3241 88.9028 106.6116 119.6215 113.5092 113.4344 112.3517 110.7332 107.1256 108.6595 109.3131 108.5792 86.1723 117.5449 113.576 115.7264 110.8714 110.8722 115.3679 107.309 107.4527 110.5176 108.9631 106.8645 127.2425 94.808 137.9443 109.1107 113.6173 106.1209 111.2066 106.9941 109.4643 110.0017 111.2099 102.7686 113.6434 109.7494 108.9033 110.9771 110.0581 112.396 107.5162 108.1194 107.5893 110.2574 111.168 107.9889 111.0524 107.5911 108.6507 118.6449 116.5933 124.7443 110.5627 110.5941 110.5417 108.1701 108.548 108.345 108.2617 108.7326 109.1579 111.539 110.2163 108.8908 121.3247 120.2002 118.4751 127.3101 118.8027 113.8867 113.8541 109.3477 108.2406 109.6347 109.0762 106.4126 111.412 110.188 111.8762 108.4503 108.8139 105.8954 112.6946 110.6105 110.5577 107.1307 108.1895 107.4493 110.5281 110.4402 112.6778 107.5266 107.7553 107.719 109.8345 111.5535 109.8175 108.5532 108.673 108.3447 111.1943 112.2074 110.4888 107.7025 107.832 107.2181 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 9 9 9 5 5 55 55 55 1 1 1 7 7 7 25 25 25 1 1 1 6 6 6 25 25 25 5 5 5 12 12 12 26 26 26 5 5 5 8 8 8 26 26 26 5 5 15 15 27 27 5 5 5 9 9 9 27 27 27 6 6 28 28 29 29 17 17 17 20 20 20 30 30 30 11 11 20 20 30 30 11 11 11 17 17 17 30 30 30 2 2 2 10 10 10 31 31 31 11 11 11 21 21 21 35 35 35 11 11 11 19 19 19 35 35 35 8 8 22 22 8 8 8 18 18 18 18 18 23 23 39 39 17 17 23 23 39 39 17 17 17 18 18 18 39 39 39 13 13 13 41 41 41 42 42 1 1 1 1 1 2 2 2 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 14 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 19 19 19 19 19 19 19 19 5 5 5 9 9 11 11 11 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 12 12 12 12 12 12 12 12 12 9 9 9 9 9 9 15 15 15 15 15 15 15 15 15 14 14 14 14 14 14 11 11 11 11 11 11 11 11 11 17 17 17 17 17 17 20 20 20 20 20 20 20 20 20 13 13 13 13 13 13 13 13 13 19 19 19 19 19 19 19 19 19 21 21 21 21 21 21 21 21 21 18 18 18 18 22 22 22 22 22 22 17 17 17 17 17 17 18 18 18 18 18 18 23 23 23 23 23 23 23 23 23 24 24 24 24 24 24 24 24 6 7 25 3 7 10 13 31 8 12 26 8 12 26 8 12 26 9 15 27 9 15 27 9 15 27 14 28 29 14 28 29 14 28 29 32 33 34 32 33 34 32 33 34 1 3 1 3 1 3 36 37 38 36 37 38 36 37 38 18 22 18 22 18 22 2 13 31 2 13 31 2 13 31 4 16 4 16 4 16 43 44 45 43 44 45 43 44 45 19 21 35 19 21 35 19 21 35 24 41 42 24 41 42 24 41 42 46 47 48 46 47 48 46 47 48 16 40 16 40 49 50 51 49 50 51 4 10 4 10 4 10 14 40 14 40 14 40 52 53 54 52 53 54 52 53 54 56 57 58 56 57 58 56 57 -122.019 -0.4709 113.6951 -178.8074 0.4789 -52.7295 74.0729 -169.5505 -83.792 154.5037 36.2666 174.77 53.0657 -65.1714 36.505 -85.1993 156.5637 0.4378 117.552 -110.6863 114.4857 -128.4002 3.3615 -107.2204 9.8938 141.6555 43.3452 166.9911 -78.3944 166.2242 -70.1299 44.4846 -75.4366 48.2094 162.8238 56.7882 175.6789 -64.4262 -67.0612 51.8295 171.7244 174.1369 -66.9724 52.9225 -0.4801 178.6718 -119.3116 59.8403 113.317 -67.5311 -164.1557 76.0588 -43.9317 -64.4997 175.7148 55.7243 62.8712 -56.9143 -176.9048 -108.5664 69.9848 129.4943 -51.9545 12.357 -169.0918 -54.1188 -179.5445 58.2512 70.5846 -54.8411 -177.0454 -169.0878 65.4865 -56.7177 108.4563 -71.5098 -17.6461 162.3878 -137.1395 42.8944 62.457 -177.1199 -59.5981 -173.9746 -53.5515 63.9703 -55.9641 64.4591 -178.0191 56.3419 179.9511 -60.9513 -178.8787 -55.2695 63.8281 -56.2075 67.4017 -173.5007 -165.3301 71.6684 -43.8645 70.9936 -52.0079 -167.5408 -47.7909 -170.7923 73.6747 65.807 -174.2999 -55.4053 -171.0386 -51.1455 67.7491 -52.8937 66.9994 -174.106 175.965 -3.773 -2.4583 177.8037 -65.8064 53.0574 173.5712 112.6462 -128.49 -7.9762 -63.4892 116.4774 57.8518 -122.1817 176.5198 -3.5137 -146.3281 33.4208 94.0803 -86.1708 -27.0021 152.7468 -178.0474 61.5444 -58.5905 -58.7349 -179.143 60.722 63.1168 -57.2914 -177.4263 58.7538 -61.9476 178.4575 -178.4016 60.897 -58.6979 -62.2464 177.0521 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 304.2115999999998 AuxInfo=1/0/N:24,22,21,23,12,20,15,19,18,8,14,13,16,6,10,7,11,17,5,9,2,4,3,1/CRV:9.3,11.3,18.3,20.3,22.1,23.1/rA:58OOO1O1CCCCC3CCCCC3CCC3C3CCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s1;s5;s5;s6;s1s3s7;;s2s10;s6;s11;s8;s7;;s4s10s16;s14s16;s13;s10;s13;s14;s16;s19;s5;s6;s7;s8;s8;s10;s11;s12;s12;s12;s13;s15;s15;s15;s16;s18;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s2;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2544760 0.1804926 0.1277143 -9.96878 -9.95776 -9.93795 -9.92138 -9.91227 -9.90070 -9.89854 -9.89841 -9.89749 -9.89482 -9.89146 -9.89136 -9.88482 -9.88170 -9.88124 -9.87630 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6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 46 H 1S 2S 47 H 1S 2S 48 H 1S 2S 49 H 1S 2S 50 H 1S 2S 51 H 1S 2S 52 H 1S 2S 53 H 1S 2S 54 H 1S 2S 55 H 1S 2S 56 H 1S 2S 57 H 1S 2S 58 H 1S 2S 1 2.1418 -1.4009 -2.6731 3.7008 -122.7752 -156.5530 -148.6457 -1.0711 2.9573 6.9259 19.8828 -13.8950 -5.9878 -1.0711 2.9573 6.9259 61.2174 -43.7567 11.1106 1.2761 12.5742 18.7220 24.6013 15.6707 2.0923 -11.0260 -6560.7781 -4609.1180 -1330.0281 164.3875 -26.5458 75.3674 14.7392 -19.8604 58.6828 -1818.5283 -1325.8201 -959.2444 44.5022 -7.8940 -10.2613 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 304.2115999999998 AuxInfo=1/0/N:24,22,21,23,12,20,15,19,18,8,14,13,16,6,10,7,11,17,5,9,2,4,3,1/CRV:9.3,11.3,18.3,20.3,22.1,23.1/rA:58OOO1O1CCCCC3CCCCC3CCC3C3CCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s1;s5;s5;s6;s1s3s7;;s2s10;s6;s11;s8;s7;;s4s10s16;s14s16;s13;s10;s13;s14;s16;s19;s5;s6;s7;s8;s8;s10;s11;s12;s12;s12;s13;s15;s15;s15;s16;s18;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s2;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2404579 0.2102028 0.1361457 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= 300 300 300 300 300 MxSgAt= 58 MxSgA2= 58. 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 58 58 58 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 58 58 58 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 58 58 58 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 58 58 58 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 58 58 58 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 58 58 58 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 58 58 58 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 58 58 58 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 58 58 58 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 58 58 58 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 58 58 58 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 58 58 58 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 58 58 58 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 58 58 58 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 58 58 58 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 58 58 58 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 58 58 58 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 58 58 58 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 58 58 58 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 58 58 58 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 58 58 58 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 58 58 58 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 58 58 58 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 58 58 58 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= 22578 NPrTT= 112234 LenC2= 20113 LenP2D= 61221. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 308 RedAO= T EigKep= 1.48D-03 NBF= 308 NBsUse= 308 1.00D-06 EigRej= -1.00D+00 NBFU= 308 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= 299 299 299 299 299 MxSgAt= 58 MxSgA2= 58. 1 Closed 1 0 1 -1081.26139668217 -1081.49921464329 -0.237817961124 -1081.71742716167 -0.218212518374 -1080.02064712859 1.696780033075 -1081.74872109295 -1.728073964358 -1081.93161005401 -0.182888961060 -1081.93539314529 -0.003783091275 -1081.93607020718 -0.000677061898 -1081.93617676149 -0.000106554304 -1081.93618098349 -0.000004222004 -1081.93642883048 -0.000247846987 -1081.93643327355 -0.000004443069 -1081.93643052724 0.000002746308 -1081.93643410180 -0.000003574560 -1081.93643422262 -0.000000120821 -1081.93643422514 -0.000000002517 -1081.93643422537 -0.000000000231 -1081.93643422547 -0.000000000101 -1081.93643422545 0.000000000018 -1081.93643423 19 1.077998041639e+03 -7.118699898244e+03 2.661079029838e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 306954 IEndB= 306954 NGot= 939524096 MDV= 939328955 LenX= 939328955 LenY= 939233650 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 8.42656090e-01 -5.51173566e-01 -1.05169461e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 8 8 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.054487739 -0.027651573 -0.000353824 0.023618045 0.000805481 0.006875064 -0.019824529 0.034930598 -0.002047274 0.006392102 -0.007924572 0.034405329 0.026175044 -0.028844181 -0.008537356 0.014889318 -0.005269753 0.003799509 0.000963121 0.014820325 -0.003648713 -0.009549719 -0.001100612 -0.003844316 0.022844749 0.014495535 0.000638422 -0.008042727 -0.011169858 0.006882876 -0.003204398 0.007865554 -0.007995451 0.005266033 0.000575957 0.000373763 -0.001186228 -0.005560574 -0.012590078 0.005135165 0.000347430 0.000692476 0.008265401 0.002789956 0.004890471 0.008530196 0.002575036 -0.000077405 -0.008463506 0.008444846 -0.028267393 0.000854703 -0.004897011 0.000485707 0.002216931 -0.003918117 0.005563558 -0.009273509 0.005746899 0.002170755 -0.005456278 0.000574603 0.002276653 -0.002154602 -0.002644671 -0.000318791 -0.005813659 -0.007296704 0.003143765 0.000493103 0.002480809 -0.003281450 0.000070331 -0.004288749 0.002593740 -0.006596483 0.004361026 -0.003314264 0.003953378 -0.000658002 -0.003576051 0.007431159 -0.001999608 -0.005842070 -0.000345116 -0.000792542 0.006326956 -0.000342398 -0.000514839 -0.009523895 0.006168522 0.000299737 -0.003628820 0.003828667 -0.004094416 0.005202743 0.001040377 -0.004426115 -0.003830451 0.003821574 0.006323811 -0.000840678 -0.007221062 0.000012640 0.007491084 0.000495756 0.006076643 0.000414475 0.006817956 -0.002555517 0.001501138 -0.003728905 -0.001356960 0.004741281 -0.000333332 0.003198073 -0.007371710 -0.001089154 -0.000412101 0.007248550 0.006625504 -0.002233949 -0.003120966 0.006072301 -0.002286896 0.003824020 -0.005488880 0.004907536 -0.002615596 -0.001047264 -0.004160186 0.002336531 0.003289623 0.000531665 0.005469205 -0.003702847 -0.007196636 0.000463935 -0.002550940 0.005668791 -0.002677380 0.005285583 -0.001154774 -0.005343983 -0.000194364 0.008207217 -0.003076173 0.006394748 0.000197163 -0.005088028 -0.007194457 -0.001225563 -0.000801667 0.002947366 -0.002555390 -0.004373353 -0.007664052 -0.002429828 -0.000804468 0.002628095 -0.000092140 0.005130615 -0.008789616 0.006209803 0.013730074 -0.006995130 0.001644102 0.004145423 -0.004597013 0.000512731 -0.006434256 0.002823058 0.006107874 0.000407741 0.054487739 0.009099116 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1081.97125948902 -1081.97129080933 -0.000031320307 -1081.97128944177 0.000001367559 -1081.97129136755 -0.000001925777 -1081.97129136831 -0.000000000759 -1081.97129138852 -0.000000020216 -1081.97129138953 -0.000000001007 -1081.97129138960 -0.000000000073 -1081.97129138954 0.000000000057 -1081.97129139 9 1.076435290758e+03 -7.153923391080e+03 2.679388163773e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 306954 IEndB= 306954 NGot= 939524096 MDV= 939328955 LenX= 939328955 LenY= 939233650 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.795484 -18.767020 -18.760645 -18.752072 -10.022743 -9.983047 -9.959885 -9.952356 -9.931105 -9.919460 -9.915973 -9.911436 -9.904370 -9.901063 -9.899988 -9.899750 -9.898739 -9.890898 -9.889254 -9.886797 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0.158397 0.160441 0.163182 0.166675 0.168364 0.168769 0.174398 0.178508 0.180423 0.183506 0.191195 0.193058 0.195005 0.197619 0.199305 0.204999 0.209196 0.212370 0.216544 0.225608 0.226071 0.231969 0.235448 0.243314 0.246446 0.249120 0.252830 0.255012 0.262536 0.266638 0.272354 0.277514 0.280347 0.286071 0.292147 0.294053 0.299291 0.306925 0.312109 0.317519 0.319681 0.327136 0.333529 0.338346 0.341004 0.344044 0.355372 0.362435 0.363322 0.369351 0.370892 0.380838 0.385800 0.390909 0.398200 0.403754 0.410560 0.415785 0.419991 0.430034 0.435488 0.436925 0.445428 0.447933 0.458863 0.467949 0.474192 0.476820 0.484177 0.488647 0.497094 0.498685 0.511554 0.515164 0.522604 0.528601 0.534016 0.536414 0.545893 0.554198 0.559418 0.577531 0.601720 0.610260 0.619409 0.630335 0.636544 0.652833 0.663661 0.678700 0.696235 0.708254 0.728865 0.749971 0.776454 0.777342 0.798347 0.813396 0.820528 0.834895 0.853523 0.857393 0.869067 0.878819 0.887575 0.899335 0.910595 0.931808 0.933109 0.944027 0.948453 0.958664 0.980506 0.982878 0.999924 1.011674 1.020934 1.026511 1.032225 1.049582 1.063978 1.066970 1.071838 1.074866 1.081214 1.085603 1.086644 1.101663 1.109718 1.116684 1.127998 1.134724 1.136773 1.143647 1.145218 1.155953 1.162089 1.178611 1.181705 1.193816 1.205517 1.220717 1.225075 1.239587 1.242765 1.269040 1.283055 1.307273 1.325073 1.330104 1.344567 1.350653 1.370582 1.393890 1.408393 1.464155 1.494026 1.544850 1.701081 1.715258 1.786906 1.807909 22.390532 22.428565 22.469073 22.513493 22.552265 22.583116 22.594776 22.611438 22.614068 22.626715 22.639494 22.648608 22.653508 22.665713 22.670060 22.679683 22.693860 22.703178 22.716871 22.791446 41.526217 41.532305 41.541401 41.571897 29.115911 29.116673 29.118220 29.116538 15.955936 15.955300 15.957710 15.959938 15.955714 15.958513 15.955945 15.956554 15.956164 15.958284 15.956726 15.956670 15.956844 15.956563 15.954715 15.956750 15.956735 15.955529 15.957361 15.957417 2.442157 2.606489 2.691932 2.531333 1.438171 1.500691 1.498587 1.477900 1.417296 1.448301 1.395563 1.524031 1.400876 1.414283 1.442373 1.510621 1.541706 1.450035 1.479869 1.397566 1.289727 1.492138 1.639550 1.267241 1.370304 1.167336 1.204359 1.294238 1.318390 1.275458 1.336644 1.269234 1.243988 1.189999 1.533532 1.161137 1.245222 1.285424 1.353385 1.099666 1.290989 1.360508 1.224785 1.269566 1.272709 1.237582 1.212832 1.263063 1.079405 1.199814 1.316432 1.313688 1.293368 1.255056 1.685587 1.521428 1.424397 1.271991 1.560406 1.594589 1.616857 1.519924 1.195361 1.631108 2.272035 2.359330 2.181791 1.618883 1.924700 2.061872 2.260283 1.500481 2.076532 1.442297 1.520153 1.095052 1.177839 1.230553 1.276782 1.254197 1.198741 1.226951 1.251924 1.113465 1.329336 1.246445 1.163622 1.197443 1.166633 1.173688 1.246606 1.098261 1.116465 1.022889 1.214237 1.136858 1.119751 1.196263 1.060668 1.356518 1.165155 1.151125 1.366147 1.200580 1.329663 1.277780 1.306373 1.083129 1.411142 1.488252 1.270366 1.331465 1.381112 1.380691 1.338069 1.343575 1.488637 1.634924 1.305574 1.332532 1.447769 1.287546 1.748769 1.456910 1.303423 1.520267 1.477898 1.495285 1.371556 1.497692 1.566849 1.589160 1.560362 1.488289 1.489072 1.619943 1.666547 1.531230 1.809171 1.675216 1.820019 1.644543 1.682173 1.771316 1.869961 1.986895 1.761145 1.978223 1.776001 1.771836 2.097748 2.119413 1.627764 2.279524 1.982982 2.253251 2.088580 2.167785 1.950810 1.889558 2.003570 2.055281 2.135281 2.382097 2.071516 2.118161 1.952247 2.198790 2.196152 2.131695 2.118932 1.839302 1.967881 2.145795 2.910613 2.482632 2.265253 2.365779 2.047948 2.070615 1.997973 2.082954 1.803203 2.143622 2.212355 2.136186 2.166787 2.344661 2.163803 2.161755 2.420086 2.205035 2.307108 2.599880 2.562785 2.571936 2.613954 2.537538 2.873791 2.738439 2.952351 2.764896 2.763847 3.075875 2.944226 3.055702 2.998090 3.006305 2.934281 2.955083 3.068978 2.875520 2.901647 2.838733 2.838428 3.089244 2.855487 2.901288 2.746127 2.706115 2.797736 2.766904 2.702313 2.677233 2.789705 2.742784 2.628522 2.657792 2.764621 2.690070 2.805542 2.804931 2.745104 2.682413 2.746422 2.721567 2.754847 2.684499 3.045960 2.865752 2.720513 2.786197 2.831215 2.737730 2.732383 2.781797 2.835299 2.826664 2.826619 2.927473 2.997785 2.864957 2.915682 3.017500 3.046376 3.129509 5.122514 5.058731 5.119813 5.136774 57.413025 57.410304 57.412973 57.409702 57.414738 57.404523 57.403506 57.398771 57.399697 57.393346 57.390657 57.393933 57.380758 57.386482 57.387489 57.390472 57.386573 57.391904 57.383925 57.403331 105.848191 105.843737 105.844093 105.841129 1.076435290758D+03 PT25182.300S 2017-07-26T06:21:38.000+02:00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S|49 H 1S|2S|50 H 1S|2S|51 H 1S|2S|52 H 1S|2S|53 H 1S|2S|54 H 1S|2S|55 H 1S|2S|56 H 1S|2S|57 H 1S|2S|58 H 1S|2S 1.13243 0.85911 0.96058 0.91111 1.14588 1.03423 1.24151 0.29172 0.16878 0.42242 1.13229 0.85946 0.94356 0.91904 1.14226 1.29068 1.02978 0.37579 0.46866 0.24154 1.13248 0.85918 0.97818 0.82951 1.23901 1.13397 1.02488 0.35904 0.26208 0.35880 1.13248 0.85916 0.97512 0.85216 1.11129 1.18173 1.09615 0.36756 0.39398 0.20486 1.17440 0.81392 0.75239 0.52854 0.70442 0.91246 0.95400 0.00308 0.00880 0.19981 1.17428 0.81406 0.72675 0.54199 0.87516 0.87698 0.88749 0.01675 0.03203 0.10426 1.17425 0.81398 0.73536 0.57315 0.89395 0.85349 0.91941 0.12042 0.04043 0.12211 1.17426 0.81406 0.72371 0.69843 0.88597 0.86945 0.92868 0.13145 0.13721 0.27432 1.17455 0.81389 0.80162 0.26154 0.90515 0.83130 0.74049 0.11592 0.06777 0.16325 1.17427 0.81393 0.72488 0.60688 0.87301 0.87757 0.90422 0.06609 0.07671 0.13623 1.17443 0.81395 0.73977 0.58154 0.87860 0.86729 0.80785 0.13125 0.01739 0.09065 1.17421 0.81428 0.72456 0.69784 0.87270 0.92706 0.92574 0.13614 0.23356 0.23923 1.17433 0.81403 0.72432 0.56917 0.88221 0.86404 0.87619 0.06830 0.01524 0.07036 1.17442 0.81397 0.75373 0.36243 0.89597 0.78789 0.88315 -0.10338 0.14988 -0.19799 1.17418 0.81432 0.72630 0.69702 0.91983 0.93497 0.88299 0.20001 0.22488 0.15015 1.17422 0.81396 0.72587 0.61248 0.88764 0.87689 0.90747 0.10206 0.04678 0.12599 1.17465 0.81363 0.79066 0.37434 0.75751 0.82135 0.86872 0.09151 0.06377 0.00219 1.17439 0.81393 0.74761 0.52864 0.88190 0.80480 0.92176 0.06964 0.23523 0.16738 1.17425 0.81420 0.72437 0.60408 0.89251 0.84922 0.93388 0.09131 0.05059 0.22299 1.17419 0.81427 0.72287 0.69878 0.89712 0.92850 0.90507 0.20668 0.25335 0.17068 1.17420 0.81428 0.72369 0.70500 0.91641 0.92468 0.88621 0.24134 0.23581 0.16529 1.17416 0.81425 0.72353 0.72746 0.93149 0.92877 0.89153 0.25233 0.23564 0.18321 1.17423 0.81426 0.72717 0.69555 0.92202 0.85907 0.93896 0.21857 0.13917 0.24550 1.17421 0.81432 0.72508 0.68028 0.90821 0.89692 0.91904 0.20496 0.18067 0.22659 0.51897 0.24849 0.52130 0.23793 0.51594 0.22647 0.51625 0.27544 0.51824 0.25652 0.52081 0.24601 0.52304 0.23941 0.51531 0.26639 0.51442 0.25786 0.51791 0.26372 0.52308 0.27506 0.51163 0.24949 0.51324 0.26112 0.51293 0.25560 0.52386 0.26491 0.51824 0.22710 0.51765 0.28042 0.51579 0.25235 0.51676 0.26073 0.51349 0.25559 0.51275 0.25781 0.51878 0.25608 0.51617 0.24857 0.51464 0.27251 0.51230 0.24639 0.51444 0.26245 0.51649 0.25377 0.51378 0.25407 0.51562 0.26844 0.51162 0.24675 0.50064 0.17656 0.51620 0.27775 0.51808 0.26687 0.51476 0.25800 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 O O O O C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.167768 -0.403071 -0.177127 -0.174501 -0.051815 -0.049751 -0.246535 -0.637529 0.124522 -0.253795 -0.102727 -0.745311 -0.058184 0.479936 -0.724653 -0.273373 0.241664 -0.345286 -0.357382 -0.771501 -0.786919 -0.862364 -0.734491 -0.730287 0.232543 0.240774 0.257590 0.208317 0.225238 0.233177 0.237556 0.218299 0.227717 0.218370 0.201860 0.238881 0.225634 0.231467 0.211229 0.254658 0.201928 0.231862 0.222503 0.230920 0.229442 0.225141 0.235262 0.212857 0.241313 0.223114 0.229743 0.232145 0.215943 0.241630 0.322804 0.206049 0.215046 0.227237 0.00000 -9.98305 -9.95989 -9.95236 -9.93111 -9.91946 -9.91597 -9.91144 -9.90437 -9.90106 -9.89999 -9.89975 -9.89874 -9.89090 -9.88925 -9.88680 -9.88410 -9.88121 -9.87632 -9.87337 -1.00022 -0.94923 -0.94186 -0.92564 -0.75624 -0.74201 -0.73316 -0.71810 -0.70550 -0.68669 -0.64728 -0.62172 -0.61984 -0.61871 -0.61029 -0.59479 -0.59064 -0.56013 -0.53696 -0.51862 -0.50462 -0.47953 -0.46937 -0.46159 -0.45304 -0.44353 -0.43083 -0.42640 -0.42143 -0.41829 -0.40471 -0.39736 -0.39162 -0.38610 -0.38066 -0.37638 -0.36974 -0.36699 -0.36044 -0.35674 -0.35548 -0.35429 -0.34519 -0.34464 -0.34135 -0.33807 -0.33403 -0.33241 -0.32948 -0.32413 -0.32301 -0.31699 -0.31396 -0.30790 -0.30703 -0.30498 -0.29973 -0.29149 -0.28732 -0.28404 -0.28108 -0.27442 -0.27135 -0.26069 -0.24856 -0.22710 -0.22267 -0.20526 -0.19152 -0.06402 -0.04618 -0.00757 0.01915 0.03184 0.06874 0.07461 0.07684 0.08412 0.08602 0.09603 0.10151 0.10280 0.10381 0.10526 0.11343 0.11737 0.12061 0.12444 0.12690 0.13243 0.13350 0.13561 0.13891 0.13968 0.14527 0.14949 0.15343 0.15464 0.15840 0.16044 0.16318 0.16668 0.16836 0.16877 0.17440 0.17851 0.18042 0.18351 0.19120 0.19306 0.19500 0.19762 0.19931 0.20500 0.20920 0.21237 0.21654 0.22561 0.22607 0.23197 0.23545 0.24331 0.24645 0.24912 0.25283 0.25501 0.26254 0.26664 0.27235 0.27751 0.28035 0.28607 0.29215 0.29405 0.29929 0.30692 0.31211 0.31752 0.31968 0.32714 0.33353 0.33835 0.34100 0.34404 0.35537 0.36243 0.36332 0.36935 0.37089 0.38084 0.38580 0.39091 0.39820 0.40375 0.41056 0.41578 0.41999 0.43003 0.43549 0.43692 0.44543 0.44793 0.45886 0.46795 0.47419 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6PZ 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 46 H 1S 2S 47 H 1S 2S 48 H 1S 2S 49 H 1S 2S 50 H 1S 2S 51 H 1S 2S 52 H 1S 2S 53 H 1S 2S 54 H 1S 2S 55 H 1S 2S 56 H 1S 2S 57 H 1S 2S 58 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S|49 H 1S|2S|50 H 1S|2S|51 H 1S|2S|52 H 1S|2S|53 H 1S|2S|54 H 1S|2S|55 H 1S|2S|56 H 1S|2S|57 H 1S|2S|58 H 1S|2S 1.13259 0.85905 0.96485 0.93498 1.18958 1.03755 1.12477 0.40427 0.24993 0.36255 1.13235 0.85946 0.94269 0.92534 1.11845 1.34751 0.96919 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0.50762 0.24373 0.51674 0.26903 0.51401 0.23205 0.51217 0.26230 0.51364 0.27166 0.51217 0.26363 0.50885 0.25242 0.50998 0.27828 0.51391 0.26719 0.51126 0.26315 0.50923 0.27271 0.50476 0.22679 0.50886 0.27579 0.51365 0.25773 0.51038 0.26088 0.51106 0.27645 0.50783 0.24503 0.48750 0.18212 0.51112 0.28705 0.51286 0.27872 0.51035 0.26229 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 O O O O C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.260135 -0.459558 -0.196706 -0.197115 -0.071657 -0.065860 -0.232550 -0.590886 0.160412 -0.251871 -0.115196 -0.730407 -0.019821 0.468824 -0.724012 -0.266151 0.188319 -0.327932 -0.361818 -0.737606 -0.764873 -0.860278 -0.720380 -0.725868 0.279621 0.233639 0.250374 0.204112 0.217538 0.243281 0.258400 0.220424 0.228827 0.215420 0.193443 0.231560 0.223437 0.248644 0.214230 0.253941 0.225528 0.214698 0.224203 0.238733 0.211736 0.218897 0.225589 0.218057 0.268451 0.215356 0.228614 0.228747 0.212493 0.247138 0.330375 0.201832 0.208429 0.227358 0.00000 4.30422607e-01 -1.92473647e-01 2.71978055e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.0940 -0.4892 0.6913 1.3835 -128.1182 -159.5438 -155.8155 -4.7351 5.6456 17.1349 19.7077 -11.7180 -7.9897 -4.7351 5.6456 17.1349 47.3982 -1.9706 108.1501 10.8049 7.7600 25.4689 5.5405 -0.5570 37.2950 -1.1237 -5377.8574 -4988.3607 -1397.9147 114.9207 263.6559 61.1049 177.8418 320.2503 137.5490 -1705.6892 -1169.2695 -1116.6816 61.4828 169.7666 -43.1487 0 -1081.9712914 6.219E-9 2.065E-5 14.652167,-8.7120527,-5.9401143,-3.5204029,4.1974019,12.7393881 C01 [X(C20H34O4)] 0.4304226 -0.1924736 0.2719781 @ 0.000054646 0.000020658 0.000054777 -0.000050890 0.000049074 -0.000038822 0.000027706 -0.000028398 -0.000003430 -0.000015491 0.000001431 0.000028173 -0.000042781 0.000014037 -0.000065287 0.000036435 -0.000019505 0.000002798 -0.000038187 0.000022576 0.000096711 0.000000576 0.000001012 0.000043509 -0.000038932 0.000009830 0.000005121 0.000017598 -0.000011364 -0.000040966 0.000017331 -0.000065458 0.000045383 -0.000018059 -0.000001868 0.000005835 -0.000001934 0.000022896 -0.000012459 0.000004569 0.000026028 -0.000077655 0.000011065 -0.000011607 -0.000044202 -0.000041679 0.000008155 0.000006999 0.000041705 0.000032930 -0.000028324 -0.000011521 0.000000344 0.000033342 -0.000024348 -0.000000601 0.000009292 -0.000000918 -0.000000454 0.000022093 0.000009737 -0.000003042 -0.000006778 0.000010427 -0.000038315 0.000013389 0.000002845 -0.000007452 -0.000023895 0.000000665 -0.000008340 -0.000004739 0.000009440 0.000010120 0.000003731 -0.000009401 0.000001144 0.000011431 0.000009956 -0.000009366 -0.000024521 -0.000007423 -0.000002333 -0.000002542 0.000002580 0.000004632 -0.000008438 -0.000005279 0.000000749 0.000002547 0.000003103 -0.000011393 -0.000005949 0.000002487 0.000000450 -0.000006475 0.000001069 0.000000655 0.000010434 -0.000003910 -0.000007211 0.000006774 0.000012264 0.000007554 -0.000006424 0.000006235 -0.000007341 0.000012491 -0.000002399 -0.000006043 0.000005781 -0.000001952 0.000002106 0.000000905 -0.000002278 0.000013254 0.000007899 -0.000004384 -0.000000586 0.000002744 0.000004581 0.000004551 0.000000074 0.000010235 -0.000001219 0.000006478 0.000002090 -0.000009088 0.000000512 -0.000008159 0.000005854 -0.000008044 -0.000001369 -0.000000871 -0.000009218 0.000005938 0.000014961 -0.000007010 -0.000007061 -0.000000989 -0.000007381 -0.000002310 0.000004498 -0.000000796 0.000009501 -0.000005444 0.000002423 -0.000012447 0.000008751 -0.000001346 0.000013380 0.000002335 0.000008433 -0.000005411 0.000002970 0.000004334 0.000001525 0.000000405 -0.000006802 -0.000000679 0.000000597 0.000002059 0.000017506 -0.000037307 -0.000012612 0.000000842 0.000000566 -0.000007245 0.000012091 0.000005861 0.000000788 -0.000000928 -0.000005389 0.000004100 304.2115999999998 AuxInfo=1/0/N:24,22,21,23,12,20,15,19,18,8,14,13,16,6,10,7,11,17,5,9,2,4,3,1/CRV:9.3,11.3,18.3,20.3,22.1,23.1/rA:58OOO1O1CCCCC3CCCCC3CCC3C3CCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s1;s5;s5;s6;s1s3s7;;s2s10;s6;s11;s8;s7;;s4s10s16;s14s16;s13;s10;s13;s14;s16;s19;s5;s6;s7;s8;s8;s10;s11;s12;s12;s12;s13;s15;s15;s15;s16;s18;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s2;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2032 CBGUSER 000100127 EM64L-G09RevD.01 26-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 168 C1[X(C20H34O4)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 304.2115999999998 0 1 AuxInfo=1/0/N:24,22,21,23,12,20,15,19,18,8,14,13,16,6,10,7,11,17,5,9,2,4,3,1/CRV:9.3,11.3,18.3,20.3,22.1,23.1/rA:58OOO1O1CCCCC3CCCCC3CCC3C3CCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s1;s5;s5;s6;s1s3s7;;s2s10;s6;s11;s8;s7;;s4s10s16;s14s16;s13;s10;s13;s14;s16;s19;s5;s6;s7;s8;s8;s10;s11;s12;s12;s12;s13;s15;s15;s15;s16;s18;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s2;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-20281.inp" -scrdir="/scratch/" chk=000100127-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 000100127 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 16 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000335 0.000080 0.075785 0.022671 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -5.602051e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2316.1286650482 308 712 308 93 93 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 58 58 58 1.00e+00 60 F C20H34O4 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 304.2115999999998 AuxInfo=1/0/N:24,22,21,23,12,20,15,19,18,8,14,13,16,6,10,7,11,17,5,9,2,4,3,1/CRV:9.3,11.3,18.3,20.3,22.1,23.1/rA:58OOO1O1CCCCC3CCCCC3CCC3C3CCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s1;s5;s5;s6;s1s3s7;;s2s10;s6;s11;s8;s7;;s4s10s16;s14s16;s13;s10;s13;s14;s16;s19;s5;s6;s7;s8;s8;s10;s11;s12;s12;s12;s13;s15;s15;s15;s16;s18;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s2;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2404579 0.2102028 0.1361457 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= 22578 NPrTT= 112234 LenC2= 20113 LenP2D= 61221. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 308 RedAO= T EigKep= 1.48D-03 NBF= 308 NBsUse= 308 1.00D-06 EigRej= -1.00D+00 NBFU= 308 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= 299 299 299 299 299 MxSgAt= 58 MxSgA2= 58. 1 Closed 1 0 1 -1081.33884268328 -1081.55573262764 -0.216889944360 -1081.70803220767 -0.152299580026 -1080.37657545560 1.331456752069 -1081.84214838132 -1.465572925722 -1081.95067182519 -0.108523443866 -1081.96970215202 -0.019030326838 -1081.97084596629 -0.001143814261 -1081.97096142260 -0.000115456312 -1081.97097659580 -0.000015173200 -1081.97123125506 -0.000254659259 -1081.97123437527 -0.000003120217 -1081.97123142659 0.000002948686 -1081.97123575796 -0.000004331373 -1081.97123589163 -0.000000133674 -1081.97123589466 -0.000000003028 -1081.97123589498 -0.000000000320 -1081.97123589503 -0.000000000051 -1081.97123589497 0.000000000065 -1081.97123589 19 1.076435492681e+03 -7.153923668126e+03 2.679388274502e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 307474 IEndB= 307474 NGot= 939524096 MDV= 939328435 LenX= 939328435 LenY= 939233130 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= 58. Will process 59 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=11111111 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= 939523204 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= 790000000 NMat= 177 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= 177 NMatS0= 177 NMatT0= 0 NMatD0= 177 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 177 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 174 vectors produced by pass 0 Test12= 2.00D-14 1.00D-09 XBig12= 2.50D+02 5.80D+00. AX will form 174 AO Fock derivatives at one time. 174 vectors produced by pass 1 Test12= 2.00D-14 1.00D-09 XBig12= 1.03D+02 3.90D+00. 174 vectors produced by pass 2 Test12= 2.00D-14 1.00D-09 XBig12= 1.90D-01 7.59D-02. 174 vectors produced by pass 3 Test12= 2.00D-14 1.00D-09 XBig12= 7.39D-05 4.93D-04. 78 vectors produced by pass 4 Test12= 2.00D-14 1.00D-09 XBig12= 4.96D-09 7.48D-06. 3 vectors produced by pass 5 Test12= 2.00D-14 1.00D-09 XBig12= 3.24D-13 7.71D-08. InvSVY: IOpt=1 It= 1 EMax= 3.91D-14 Solved reduced A of dimension 777 with 177 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 227.02 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 243.281 -1.405 241.770 1.293 4.617 196.002 373.754 -9.111 375.292 -8.863 34.907 374.833 (Enter /mnt/data/applications/G09/g09/l716.exe) PT12755S 2017-07-26T07:15:34.000+02:00 -18.79547 -18.76703 -18.76065 -18.75206 -10.02274 -9.98304 -9.95988 -9.95234 -9.93111 -9.91946 -9.91596 -9.91143 -9.90441 -9.90106 -9.89999 -9.89975 -9.89874 -9.89089 -9.88928 -9.88679 -9.88410 -9.88123 -9.87632 -9.87338 -1.00022 -0.94922 -0.94186 -0.92563 -0.75624 -0.74200 -0.73316 -0.71810 -0.70549 -0.68669 -0.64728 -0.62172 -0.61984 -0.61870 -0.61029 -0.59479 -0.59064 -0.56013 -0.53696 -0.51862 -0.50462 -0.47953 -0.46937 -0.46159 -0.45303 -0.44353 -0.43082 -0.42640 -0.42143 -0.41828 -0.40471 -0.39736 -0.39162 -0.38610 -0.38066 -0.37638 -0.36974 -0.36699 -0.36044 -0.35674 -0.35548 -0.35429 -0.34519 -0.34464 -0.34136 -0.33807 -0.33402 -0.33241 -0.32948 -0.32413 -0.32301 -0.31699 -0.31396 -0.30790 -0.30703 -0.30497 -0.29972 -0.29149 -0.28732 -0.28404 -0.28108 -0.27442 -0.27136 -0.26069 -0.24856 -0.22710 -0.22267 -0.20527 -0.19152 -0.06400 -0.04618 -0.00759 0.01918 0.03185 0.06874 0.07461 0.07685 0.08412 0.08602 0.09603 0.10152 0.10279 0.10382 0.10527 0.11343 0.11737 0.12061 0.12444 0.12692 0.13242 0.13351 0.13560 0.13891 0.13967 0.14527 0.14949 0.15342 0.15464 0.15840 0.16044 0.16318 0.16668 0.16837 0.16877 0.17440 0.17851 0.18043 0.18351 0.19120 0.19306 0.19501 0.19763 0.19931 0.20500 0.20920 0.21237 0.21654 0.22561 0.22608 0.23197 0.23545 0.24331 0.24645 0.24912 0.25283 0.25500 0.26254 0.26664 0.27236 0.27752 0.28035 0.28607 0.29215 0.29406 0.29931 0.30693 0.31212 0.31752 0.31968 0.32714 0.33354 0.33836 0.34102 0.34404 0.35538 0.36242 0.36333 0.36935 0.37090 0.38085 0.38582 0.39089 0.39821 0.40377 0.41056 0.41579 0.42002 0.43003 0.43554 0.43692 0.44543 0.44790 0.45888 0.46796 0.47421 0.47685 0.48418 0.48864 0.49711 0.49869 0.51156 0.51518 0.52262 0.52858 0.53402 0.53642 0.54590 0.55421 0.55947 0.57749 0.60173 0.61022 0.61943 0.63035 0.63654 0.65284 0.66364 0.67873 0.69620 0.70827 0.72889 0.74997 0.77644 0.77736 0.79833 0.81339 0.82052 0.83489 0.85353 0.85741 0.86907 0.87882 0.88760 0.89934 0.91061 0.93181 0.93311 0.94403 0.94846 0.95867 0.98051 0.98288 0.99994 1.01169 1.02094 1.02650 1.03223 1.04958 1.06397 1.06697 1.07184 1.07487 1.08122 1.08562 1.08665 1.10166 1.10972 1.11669 1.12799 1.13474 1.13677 1.14367 1.14523 1.15595 1.16209 1.17861 1.18170 1.19382 1.20552 1.22072 1.22507 1.23959 1.24278 1.26904 1.28306 1.30729 1.32508 1.33011 1.34457 1.35068 1.37060 1.39389 1.40839 1.46413 1.49404 1.54485 1.70109 1.71526 1.78692 1.80792 22.39053 22.42857 22.46907 22.51348 22.55227 22.58311 22.59478 22.61144 22.61407 22.62671 22.63949 22.64861 22.65351 22.66572 22.67007 22.67969 22.69386 22.70319 22.71688 22.79142 41.52622 41.53232 41.54140 41.57191 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 O O O O C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.260243 -0.459684 -0.196738 -0.197146 -0.071292 -0.066015 -0.232688 -0.590672 0.160555 -0.251770 -0.114740 -0.730339 -0.020008 0.468606 -0.724021 -0.265905 0.188477 -0.328613 -0.361607 -0.737717 -0.764784 -0.860192 -0.720401 -0.725994 0.279499 0.233667 0.250360 0.204062 0.217528 0.243208 0.258273 0.220420 0.228832 0.215394 0.193483 0.231562 0.223425 0.248661 0.214167 0.254273 0.225444 0.214644 0.224204 0.238734 0.211742 0.218879 0.225554 0.218033 0.268490 0.215383 0.228634 0.228754 0.212480 0.247123 0.330359 0.201846 0.208441 0.227374 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 O O O O C C C C C C C C C C C C C C C C C C C C -0.260243 -0.129325 -0.196738 -0.197146 0.208207 0.167652 0.017672 -0.169082 0.160555 -0.008562 0.143533 -0.065693 0.173475 0.468606 -0.020374 -0.051738 0.188477 -0.074340 0.078481 -0.063038 -0.102318 -0.147685 -0.032045 -0.088333 0.00000 -4.08208198e-01 -1.57112971e-01 -3.23656014e-01 2.43280869e+02 -1.40541645e+00 2.41769778e+02 1.29313872e+00 4.61734886e+00 1.96002491e+02 -8.0738 -0.0005 -0.0003 0.0004 4.3380 5.3810 19.2772 25.8646 38.0905 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 18.4724 25.5860 37.8733 44.2343 59.4540 60.8166 66.4091 74.6485 84.7457 92.4853 98.8768 114.6881 119.4922 133.8661 147.5875 160.4837 172.7729 187.9646 196.0603 200.4381 204.1567 210.9046 218.8064 223.5420 227.4368 245.9102 248.0870 271.0146 277.9881 278.3747 286.9242 310.0341 321.3571 332.9658 359.4067 385.5771 395.5531 404.0816 416.4201 444.8605 476.3195 490.0912 510.0248 525.9359 572.4411 580.8264 649.6333 657.5261 691.6632 737.3791 770.6032 773.1125 790.5047 802.4165 817.9488 823.3765 834.9050 845.6076 868.7373 875.0356 912.4352 924.8624 927.5334 935.7936 970.6873 972.5628 985.4483 997.2857 1003.2858 1007.8610 1035.9679 1040.8000 1043.4808 1048.2186 1053.1682 1058.2488 1075.8500 1078.3951 1086.2415 1097.8644 1108.0740 1112.2185 1121.0631 1138.8760 1146.4476 1148.1538 1165.0500 1192.3442 1202.7466 1215.5249 1223.0909 1228.0962 1241.6752 1253.9643 1269.4341 1274.9522 1277.8810 1283.8038 1303.2371 1311.9535 1314.2403 1316.0615 1323.0595 1341.1511 1349.6268 1366.7848 1368.4209 1371.9073 1377.3010 1385.0853 1392.2943 1393.1921 1393.7505 1395.4635 1398.2700 1457.9499 1463.7771 1466.1467 1469.5698 1470.4822 1472.0056 1473.1694 1473.8741 1477.2918 1479.0240 1480.0905 1480.9452 1483.4439 1484.7859 1486.4685 1492.9305 1620.2668 1682.5418 1757.6022 2953.0605 2959.9714 2969.8437 2970.6576 2976.3681 2977.0516 2978.9928 2979.3010 2981.1817 2986.6608 2990.6459 2991.3943 3010.6000 3025.3242 3027.3505 3036.4842 3041.4285 3047.1481 3066.1469 3067.0107 3070.0767 3072.4319 3073.0936 3076.2814 3078.7461 3079.0123 3080.1394 3085.5326 3085.9178 3092.3938 3094.0231 3098.3465 3100.2619 3548.7180 4.5205 4.9668 3.3581 3.7874 3.3522 4.2970 4.4672 2.9737 2.3904 3.7770 3.4082 2.3184 1.7370 2.2091 3.0289 2.9606 2.5288 1.1460 1.1898 2.5679 1.5705 1.3437 2.0036 1.0769 1.1899 2.7235 3.2690 2.5442 2.1413 1.7478 2.2263 2.3921 4.4427 3.7055 3.1744 3.2252 2.7382 2.3292 3.7470 3.0412 2.8502 2.9474 3.5723 3.2835 3.2902 2.9865 5.2463 3.3949 6.5270 3.1982 3.1184 1.2994 4.1670 3.9448 2.4658 2.2072 2.2183 1.9808 1.5252 1.7580 2.0906 2.1715 1.6887 1.9684 1.5610 1.3253 1.8118 2.1242 1.7883 2.9391 1.8409 1.5594 2.0667 2.0340 2.1784 2.1834 1.7962 1.8585 1.9567 1.7449 1.7257 2.1560 2.4159 2.3674 2.2076 1.9480 1.9439 1.5500 1.6199 1.9312 1.4946 1.4049 1.4080 1.2345 1.2722 1.2907 1.3824 1.3400 1.4750 1.4461 1.3363 1.5367 1.5967 1.4756 1.3904 1.4123 1.4229 1.1809 1.2132 1.2185 1.2284 1.2007 1.2339 1.2247 1.2019 1.0860 1.0480 1.0469 1.0590 1.0694 1.0454 1.0477 1.0512 1.0629 1.0533 1.0505 1.0569 1.0523 1.0517 1.0631 1.0463 8.3839 6.9443 12.4180 1.0815 1.0594 1.0389 1.0365 1.0396 1.0366 1.0402 1.0781 1.0795 1.0351 1.0569 1.0411 1.0838 1.1004 1.0848 1.0875 1.0985 1.0960 1.0994 1.0910 1.0995 1.0969 1.0990 1.0990 1.0968 1.0992 1.0973 1.1001 1.0966 1.1006 1.0912 1.1003 1.1000 1.0653 0.0009 0.0019 0.0028 0.0044 0.0070 0.0094 0.0116 0.0098 0.0101 0.0190 0.0196 0.0180 0.0146 0.0233 0.0389 0.0449 0.0445 0.0239 0.0269 0.0608 0.0386 0.0352 0.0565 0.0317 0.0363 0.0970 0.1185 0.1101 0.0975 0.0798 0.1080 0.1355 0.2703 0.2420 0.2416 0.2825 0.2524 0.2241 0.3828 0.3546 0.3810 0.4171 0.5475 0.5351 0.6352 0.5936 1.3045 0.8648 1.8397 1.0246 1.0911 0.4576 1.5342 1.4965 0.9720 0.8816 0.9111 0.8345 0.6782 0.7931 1.0255 1.0944 0.8560 1.0156 0.8666 0.7386 1.0366 1.2448 1.0606 1.7590 1.1640 0.9953 1.3259 1.3168 1.4236 1.4407 1.2249 1.2734 1.3603 1.2392 1.2484 1.5714 1.7889 1.8092 1.7096 1.5130 1.5545 1.2983 1.3807 1.6811 1.3173 1.2484 1.2790 1.1437 1.2079 1.2362 1.3301 1.3013 1.4760 1.4665 1.3599 1.5681 1.6468 1.5637 1.4922 1.5545 1.5698 1.3095 1.3559 1.3773 1.4029 1.3731 1.4123 1.4051 1.3845 1.3600 1.3230 1.3259 1.3475 1.3624 1.3346 1.3397 1.3455 1.3667 1.3575 1.3559 1.3657 1.3644 1.3660 1.3840 1.3740 12.9678 11.5827 22.6017 5.5569 5.4687 5.3990 5.3892 5.4263 5.4131 5.4391 5.6380 5.6524 5.4399 5.5697 5.4890 5.7876 5.9342 5.8575 5.9078 5.9868 5.9955 6.0897 6.0467 6.1056 6.1007 6.1148 6.1278 6.1255 6.1398 6.1336 6.1708 6.1528 6.2014 6.1545 6.2236 6.2294 7.9046 2.7488 0.0092 2.5300 3.0767 0.0118 3.3129 1.9104 0.5361 0.3349 1.6792 2.8109 1.1494 1.5289 0.7822 0.5365 0.3291 1.3633 0.0826 1.0238 1.8136 1.5412 1.0324 1.3616 0.4341 0.2830 2.6168 7.9248 9.2297 31.1157 24.8278 19.9849 19.7261 11.6995 6.3411 1.1549 0.0313 9.3440 0.9095 0.0756 2.4725 0.9677 3.1567 19.0244 1.7861 3.8416 1.5464 4.8474 5.7453 8.1055 2.4592 0.9290 11.2688 59.8876 2.6148 10.8997 2.8004 7.5315 2.0114 17.7779 2.8987 22.6652 20.2324 4.0226 34.5364 16.8473 33.2109 19.8821 59.5767 55.1917 95.1551 3.8544 3.5353 14.2663 4.7937 4.7699 3.4854 21.9904 31.7545 9.2460 12.1028 6.3487 6.9164 18.5770 4.7810 9.2930 4.0617 1.7026 2.1582 28.8368 9.2412 2.4281 5.2055 13.7874 10.2187 0.6351 16.9325 1.5340 3.0855 17.1907 4.9172 3.1288 0.5863 19.5924 2.3789 3.6271 5.2230 3.7587 12.5537 16.3091 19.4344 4.2809 14.4913 54.1482 8.2760 24.8094 6.4285 11.4930 12.1318 1.4470 1.4890 9.6428 14.5342 8.9061 19.9956 5.6233 14.0090 26.7675 1.3551 6.2780 18.4756 15.6007 90.5469 6.2483 372.0230 18.9339 40.4819 37.2597 39.9651 23.1975 34.0431 39.4830 13.0192 12.8704 22.2986 8.0518 36.0153 16.1812 28.7858 7.1425 13.1540 2.5848 13.6616 16.7471 4.9721 69.4505 40.8259 44.9083 34.0032 46.2529 38.6858 34.4146 16.9995 21.1428 22.5452 14.4219 21.5318 22.6296 3.9917 8 8 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.03 0.00 0.01 0.00 -0.10 -0.03 0.00 -0.03 0.14 0.13 -0.11 0.08 0.01 0.06 0.00 0.03 0.03 -0.04 -0.03 0.07 0.11 0.05 0.04 -0.10 0.00 0.01 0.10 0.02 -0.02 0.04 -0.01 -0.04 -0.02 0.03 0.06 -0.04 -0.04 -0.01 -0.05 0.02 0.02 -0.06 -0.11 0.17 0.13 0.02 -0.02 0.02 0.07 -0.06 0.05 0.04 0.02 -0.03 -0.07 -0.03 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