Gaussian 09 GINC-KIMIK2074 CBGUSER 000156266 EM64L-G09RevD.01 31-Aug-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 248.19139999999987 0 1 AuxInfo=1/0/N:20,19,16,18,13,5,15,6,11,9,8,10,12,4,14,7,3,17,2,1/CRV:18.3,19.1/rA:56OO1CCCCCCCCCCCCCCC3CCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s1s3;;s8;s8;s9;s10;s6;s12;s11;s5;s1s2s14;s15;s13;s18;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s15;s15;s14;s14;s16;s16;s16;s18;s18;s19;s19;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-30913.inp" -scrdir="/scratch/" chk=000156266.chk nprocshared=4 mem=3GB #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 000156266 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 16 16 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 1 1 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 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 1.0078250 1.0078250 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 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 (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 1 1 2 3 3 3 3 4 4 4 5 5 5 6 6 6 7 7 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 18 18 18 19 19 19 20 20 20 7 17 17 4 5 7 21 6 22 23 16 24 25 13 26 27 28 29 9 10 30 31 11 32 33 12 34 35 15 36 37 14 38 39 19 40 41 17 44 45 18 42 43 46 47 48 20 49 50 51 52 53 54 55 56 1.431 1.3637 1.2243 1.5434 1.5452 1.5374 1.0989 1.5322 1.0966 1.096 1.5226 1.0976 1.0955 1.5312 1.0969 1.0952 1.0968 1.0948 1.5305 1.5296 1.0969 1.0968 1.5304 1.0966 1.0967 1.5287 1.0958 1.0968 1.5314 1.097 1.0972 1.5239 1.0969 1.0963 1.5209 1.0966 1.0964 1.5069 1.0954 1.0962 1.5292 1.0971 1.0973 1.0934 1.0935 1.095 1.5213 1.096 1.0961 1.0945 1.0947 1.0944 1.0947 1.0945 1.0947 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 4 4 4 5 5 7 3 3 3 6 6 22 3 3 3 16 16 24 4 4 4 13 13 26 1 1 1 3 3 28 9 9 9 10 10 30 8 8 8 11 11 32 8 8 8 12 12 34 9 9 9 15 15 36 10 10 10 14 14 38 6 6 6 19 19 40 12 12 12 17 17 44 11 11 11 18 18 42 5 5 5 46 46 47 1 1 2 15 15 15 20 20 49 13 13 13 51 51 52 18 18 18 54 54 55 1 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 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 17 5 7 21 7 21 21 6 22 23 22 23 23 16 24 25 24 25 25 13 26 27 26 27 27 3 28 29 28 29 29 10 30 31 30 31 31 11 32 33 32 33 33 12 34 35 34 35 35 15 36 37 36 37 37 14 38 39 38 39 39 19 40 41 40 41 41 17 44 45 44 45 45 18 42 43 42 43 43 46 47 48 47 48 48 2 14 14 20 49 50 49 50 50 51 52 53 52 53 53 54 55 56 55 56 56 115.503 114.1476 109.3408 106.4817 112.3775 106.9008 107.158 113.596 109.9593 110.2483 109.4929 107.2515 105.9838 115.1465 108.4174 109.9541 108.2231 109.0405 105.6167 113.1727 109.3182 109.9824 109.3045 107.8491 107.022 110.2744 111.5638 106.0472 111.4962 110.6338 106.6303 111.3262 109.5073 109.6196 109.4866 109.6359 107.1721 111.2032 109.7629 109.6478 109.5942 109.4141 107.1285 111.3347 108.5126 109.5725 110.2303 109.805 107.2896 113.4275 109.2664 109.208 109.0864 108.8752 106.7617 111.341 109.5722 109.7766 109.9574 108.9695 107.1281 113.4381 109.2947 109.3767 108.8447 108.7904 106.887 110.705 110.8105 110.3175 107.8791 110.1776 106.8511 113.4298 109.1562 108.8083 109.1919 109.3277 106.7075 111.7696 111.6065 109.7284 108.6542 107.4427 107.4589 126.2615 109.9516 123.7798 111.3577 109.7859 109.7831 109.4309 109.1262 107.2639 110.9147 110.8222 110.3495 108.3126 108.1905 108.1547 111.0179 110.2417 110.9847 108.0774 108.3223 108.0913 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 17 17 17 7 7 5 5 5 7 7 7 21 21 21 4 4 4 7 7 7 21 21 21 4 4 4 5 5 5 21 21 21 3 3 3 22 22 22 23 23 23 3 3 3 24 24 24 25 25 25 4 4 4 26 26 26 27 27 27 10 10 10 30 30 30 31 31 31 9 9 9 30 30 30 31 31 31 8 8 8 32 32 32 33 33 33 8 8 8 34 34 34 35 35 35 9 9 9 36 36 36 37 37 37 10 10 10 38 38 38 39 39 39 6 6 6 40 40 40 41 41 41 12 12 44 44 45 45 11 11 11 42 42 42 43 43 43 15 15 15 49 49 49 50 50 50 1 1 1 1 1 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 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 18 18 18 18 18 18 18 18 18 7 7 7 17 17 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 6 6 6 6 6 6 6 6 6 16 16 16 16 16 16 16 16 16 13 13 13 13 13 13 13 13 13 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 15 15 15 15 15 15 15 15 15 14 14 14 14 14 14 14 14 14 19 19 19 19 19 19 19 19 19 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 20 20 20 20 20 20 20 20 20 3 28 29 2 14 6 22 23 6 22 23 6 22 23 16 24 25 16 24 25 16 24 25 1 28 29 1 28 29 1 28 29 13 26 27 13 26 27 13 26 27 46 47 48 46 47 48 46 47 48 19 40 41 19 40 41 19 40 41 11 32 33 11 32 33 11 32 33 12 34 35 12 34 35 12 34 35 15 36 37 15 36 37 15 36 37 14 38 39 14 38 39 14 38 39 18 42 43 18 42 43 18 42 43 17 44 45 17 44 45 17 44 45 51 52 53 51 52 53 51 52 53 1 2 1 2 1 2 20 49 50 20 49 50 20 49 50 54 55 56 54 55 56 54 55 56 89.9957 -34.478 -150.1924 0.0015 -179.0526 59.269 -63.8266 179.6716 -173.895 63.0095 -53.4924 -58.434 178.4704 61.9686 60.0045 -178.6348 -63.6264 -65.2411 56.1196 171.1281 177.4669 -61.1724 53.8361 51.1075 175.6201 -65.892 178.9413 -56.5462 61.9417 -63.9198 60.5927 179.0806 -179.2969 58.6231 -58.6057 -55.946 -178.0259 64.7453 58.6233 -63.4567 179.3145 60.1481 -61.7639 179.2335 -61.3179 176.7701 57.7675 -175.7391 62.3488 -56.6538 178.9288 -59.418 57.2857 -58.9836 62.6696 179.3734 57.0347 178.6879 -64.6083 178.6963 -59.8638 57.5601 57.4832 178.9231 -63.653 -59.8272 61.6126 179.0366 -178.6322 -57.1472 59.7049 -57.407 64.0779 -179.0699 59.9009 -178.6142 -61.7621 -178.7233 59.3408 -57.1009 59.7383 -62.1976 -178.6393 -57.4502 -179.3861 64.1721 -178.6516 59.4894 -57.8976 60.8693 -60.9897 -178.3767 -57.1239 -178.9829 63.6301 178.9696 56.9767 -59.1157 -58.9942 179.0128 62.9205 57.1614 -64.8316 179.076 -61.6655 178.6799 60.5535 59.9699 -59.6847 -177.8111 177.108 57.4534 -60.673 -60.1467 60.1983 179.9735 177.949 -61.7061 58.0692 61.8234 -177.8317 -58.0564 117.5405 -61.5419 -121.0595 59.8581 -4.7603 176.1573 177.038 -61.6105 56.0719 -60.9889 60.3626 178.045 55.4133 176.7647 -65.5528 -60.4077 179.8576 60.127 178.0341 58.2995 -61.4311 60.9422 -58.7925 -178.5231 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 317 336 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 56 56 56 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= 90628 LenC2= 15800 LenP2D= 47531. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 272 RedAO= T EigKep= 1.34D-03 NBF= 272 NBsUse= 272 1.00D-06 EigRej= -1.00D+00 NBFU= 272 Using GEDIIS/GDIIS optimizer. local minimum Step number 15 out of a maximum of 317 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00107 0.00219 0.00275 0.00305 0.00348 0.00355 0.00366 0.00368 0.00386 0.00388 0.00408 0.00439 0.00484 0.00490 0.00539 0.00694 0.01617 0.02959 0.03242 0.03311 0.03404 0.03438 0.03444 0.03463 0.03496 0.03517 0.03535 0.03540 0.03560 0.03991 0.04518 0.04599 0.04676 0.04755 0.04778 0.04790 0.04809 0.04813 0.04816 0.04835 0.04859 0.04867 0.04932 0.05042 0.05129 0.05442 0.05530 0.05536 0.05545 0.05580 0.05614 0.05617 0.05805 0.07541 0.08339 0.08379 0.08420 0.08428 0.08432 0.08454 0.08456 0.08482 0.08514 0.08602 0.08861 0.09163 0.11682 0.12141 0.12215 0.12248 0.12267 0.12278 0.12298 0.12307 0.12333 0.12340 0.12392 0.12564 0.12635 0.14325 0.15945 0.15970 0.15999 0.16000 0.16001 0.16016 0.16024 0.16061 0.16083 0.17446 0.17947 0.21113 0.21623 0.21835 0.21879 0.21910 0.21911 0.21916 0.22144 0.22265 0.22369 0.22896 0.23659 0.24386 0.25162 0.25932 0.27908 0.28438 0.28779 0.29257 0.29298 0.29321 0.29363 0.29418 0.29446 0.29496 0.29591 0.30091 0.30282 0.30334 0.31218 0.31657 0.33763 0.33911 0.33973 0.33985 0.33999 0.34015 0.34017 0.34028 0.34032 0.34035 0.34037 0.34043 0.34054 0.34065 0.34072 0.34084 0.34092 0.34101 0.34110 0.34122 0.34140 0.34152 0.34159 0.34193 0.34235 0.34249 0.34255 0.34269 0.34276 0.34294 0.34301 0.34318 0.34380 0.34395 0.34517 0.34785 0.37880 0.49268 0.51866 0.89649 RFO step: Lambda=-1.16470658D-08. 1 2 0.00098991 0.00000044 0.00000028 0.00000000 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 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 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 2.82858 2.64561 2.37005 2.93250 2.94436 2.91623 2.09753 2.92129 2.09691 2.09486 2.92341 2.09536 2.09196 2.92213 2.09995 2.09565 2.08915 2.08318 2.92097 2.91867 2.09758 2.09824 2.91967 2.09850 2.09948 2.91937 2.09647 2.09766 2.92076 2.09827 2.09802 2.93863 2.09270 2.09387 2.91776 2.09639 2.09633 2.86981 2.08988 2.08447 2.92101 2.09928 2.09836 2.08914 2.08876 2.08868 2.91797 2.09620 2.09633 2.09099 2.09184 2.08925 2.09112 2.08938 2.09113 2.03055 1.99065 1.94633 1.88414 1.91761 1.85819 1.85978 1.98934 1.91749 1.89159 1.91102 1.89708 1.85211 2.01719 1.89046 1.89398 1.90263 1.90380 1.84843 1.97238 1.90446 1.92496 1.90284 1.90098 1.85439 1.94283 1.89259 1.80248 1.93251 1.96012 1.92854 1.96883 1.90888 1.90840 1.90848 1.91056 1.85524 1.98329 1.90576 1.90566 1.90692 1.90495 1.85273 1.97631 1.90113 1.90988 1.91333 1.90616 1.85297 1.97548 1.90761 1.90773 1.90708 1.90787 1.85414 1.97635 1.92025 1.90943 1.89986 1.88831 1.86619 1.97114 1.90309 1.90628 1.91132 1.91370 1.85464 1.94159 1.90587 1.92825 1.87830 1.91162 1.89700 1.97990 1.90824 1.90745 1.90547 1.90602 1.85244 1.95240 1.95170 1.92721 1.88096 1.87294 1.87501 2.14961 1.94271 2.19074 1.97129 1.90514 1.90466 1.91247 1.91217 1.85443 1.93814 1.93479 1.94692 1.87822 1.88255 1.88047 1.93634 1.94756 1.93684 1.88152 1.87736 1.88141 1.43407 -0.69592 -2.74234 0.03666 -3.08840 1.18667 -0.96534 -2.98184 -2.91177 1.21942 -0.79708 -0.87449 -3.02649 1.24020 1.11050 -3.03280 -1.03369 -1.08940 1.05049 3.04960 -3.09674 -0.95685 1.04226 1.09324 -3.08325 -0.91818 -2.96512 -0.85842 1.30664 -0.95879 1.14790 -2.97022 3.03891 0.91889 -1.11185 -1.08876 3.07440 1.04366 0.92728 -1.19274 3.05970 1.08054 -1.03121 -3.11800 -1.05288 3.11856 1.03176 -3.06367 1.10777 -0.97902 -3.12609 -0.99706 1.02273 -1.00516 1.12387 -3.13952 1.01130 3.14033 -1.12307 3.11476 -1.03486 0.98379 0.98678 3.12035 -1.14418 -1.03814 1.09543 3.11409 3.12822 -1.02130 0.99739 -1.02677 1.10690 3.12559 0.99914 3.13281 -1.13168 3.12843 0.99864 -1.02387 0.99550 -1.13429 3.12639 -1.02340 3.12999 1.10748 -3.11897 1.03391 -1.01132 1.03736 -1.09294 -3.13817 -0.98607 -3.11638 1.12158 3.12901 0.99782 -1.02286 -1.02409 3.12790 1.10723 0.99820 -1.13299 3.12952 -1.15489 3.05770 0.97220 0.98675 -1.08384 3.11384 3.00873 0.93813 -1.14737 -1.03232 1.05468 -3.13287 3.12648 -1.06972 1.02592 1.09789 -3.09831 -1.00267 1.95693 -1.16766 -2.23917 0.91942 -0.17979 2.97880 3.13732 -1.01380 1.00599 -1.01313 1.11893 3.13871 1.00521 3.13728 -1.12613 -1.04177 -3.14023 1.04430 3.11347 1.01501 -1.08365 1.08534 -1.01311 -3.11177 0.00002 0.00001 -0.00003 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00001 0.00002 -0.00001 0.00000 0.00002 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 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0.00008 0.00010 0.00008 0.00008 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00008 0.00008 0.00010 0.00008 0.00008 0.00010 0.00009 0.00009 0.00011 -0.00004 -0.00003 -0.00003 -0.00004 -0.00002 -0.00003 -0.00003 -0.00001 -0.00002 0.00030 0.00016 0.00030 0.00015 0.00028 0.00013 0.00004 0.00004 0.00004 0.00003 0.00003 0.00003 0.00003 0.00004 0.00004 -0.00002 -0.00001 -0.00001 -0.00002 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00004 0.00004 -0.00004 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00003 -0.00001 0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00002 -0.00010 0.00005 0.00002 0.00000 0.00001 0.00008 -0.00001 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0.00050 0.00047 0.00049 0.00050 0.00046 0.00048 0.00049 0.00045 0.00047 -0.00003 -0.00005 -0.00004 -0.00006 -0.00008 -0.00007 -0.00007 -0.00009 -0.00008 0.00037 0.00036 0.00038 0.00039 0.00039 0.00041 0.00038 0.00037 0.00039 -0.00036 -0.00033 -0.00034 -0.00035 -0.00032 -0.00033 -0.00035 -0.00032 -0.00033 0.00031 0.00027 0.00031 0.00030 0.00025 0.00029 0.00030 0.00026 0.00030 -0.00006 -0.00001 -0.00002 -0.00007 -0.00001 -0.00003 -0.00004 0.00002 0.00000 -0.00001 -0.00010 0.00002 -0.00007 0.00000 -0.00009 -0.00020 -0.00019 -0.00018 -0.00022 -0.00021 -0.00021 -0.00022 -0.00021 -0.00020 -0.00026 -0.00025 -0.00024 -0.00025 -0.00024 -0.00023 -0.00025 -0.00024 -0.00023 2.82859 2.64565 2.37001 2.93250 2.94435 2.91623 2.09753 2.92130 2.09691 2.09485 2.92339 2.09535 2.09195 2.92211 2.09995 2.09565 2.08914 2.08318 2.92097 2.91867 2.09758 2.09824 2.91967 2.09850 2.09947 2.91937 2.09646 2.09765 2.92075 2.09827 2.09802 2.93863 2.09269 2.09386 2.91775 2.09639 2.09633 2.86980 2.08988 2.08448 2.92101 2.09929 2.09835 2.08913 2.08876 2.08868 2.91796 2.09619 2.09633 2.09098 2.09183 2.08925 2.09112 2.08938 2.09112 2.03055 1.99065 1.94624 1.88419 1.91766 1.85820 1.85977 1.98941 1.91748 1.89156 1.91104 1.89702 1.85211 2.01718 1.89046 1.89400 1.90266 1.90378 1.84841 1.97235 1.90443 1.92498 1.90284 1.90099 1.85442 1.94281 1.89259 1.80250 1.93256 1.96010 1.92852 1.96886 1.90886 1.90841 1.90847 1.91055 1.85524 1.98326 1.90579 1.90565 1.90694 1.90495 1.85274 1.97628 1.90113 1.90989 1.91331 1.90619 1.85298 1.97551 1.90761 1.90771 1.90709 1.90786 1.85414 1.97637 1.92022 1.90942 1.89988 1.88831 1.86618 1.97119 1.90309 1.90628 1.91129 1.91369 1.85463 1.94160 1.90588 1.92824 1.87833 1.91162 1.89698 1.97988 1.90823 1.90746 1.90546 1.90603 1.85245 1.95242 1.95169 1.92720 1.88096 1.87293 1.87502 2.14962 1.94268 2.19076 1.97130 1.90512 1.90467 1.91248 1.91215 1.85444 1.93816 1.93483 1.94688 1.87824 1.88253 1.88046 1.93635 1.94756 1.93685 1.88151 1.87736 1.88140 1.43419 -0.69585 -2.74226 0.03670 -3.08845 1.18697 -0.96511 -2.98158 -2.91147 1.21963 -0.79684 -0.87423 -3.02630 1.24041 1.10963 -3.03364 -1.03454 -1.09018 1.04973 3.04883 -3.09754 -0.95763 1.04147 1.09353 -3.08294 -0.91788 -2.96487 -0.85815 1.30691 -0.95851 1.14820 -2.96992 3.03893 0.91895 -1.11182 -1.08869 3.07452 1.04375 0.92733 -1.19265 3.05977 1.07986 -1.03190 -3.11869 -1.05357 3.11786 1.03107 -3.06434 1.10709 -0.97970 -3.12589 -0.99688 1.02291 -1.00502 1.12400 -3.13940 1.01148 3.14049 -1.12290 3.11489 -1.03470 0.98397 0.98692 3.12051 -1.14400 -1.03800 1.09560 3.11427 3.12872 -1.02083 0.99788 -1.02627 1.10736 3.12607 0.99963 3.13326 -1.13121 3.12840 0.99859 -1.02391 0.99544 -1.13437 3.12632 -1.02347 3.12990 1.10740 -3.11861 1.03427 -1.01094 1.03775 -1.09256 -3.13777 -0.98570 -3.11601 1.12197 3.12864 0.99748 -1.02320 -1.02444 3.12759 1.10690 0.99785 -1.13331 3.12919 -1.15458 3.05797 0.97251 0.98705 -1.08359 3.11413 3.00903 0.93839 -1.14707 -1.03238 1.05467 -3.13289 3.12641 -1.06973 1.02589 1.09785 -3.09829 -1.00267 1.95692 -1.16776 -2.23916 0.91935 -0.17979 2.97871 3.13713 -1.01399 1.00580 -1.01336 1.11871 3.13850 1.00500 3.13707 -1.12633 -1.04203 -3.14048 1.04406 3.11322 1.01478 -1.08387 1.08510 -1.01335 -3.11200 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000028 0.000004 0.005060 0.000990 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.073405e-08 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 1 1 2 3 3 3 3 4 4 4 5 5 5 6 6 6 7 7 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 18 18 18 19 19 19 20 20 20 7 17 17 4 5 7 21 6 22 23 16 24 25 13 26 27 28 29 9 10 30 31 11 32 33 12 34 35 15 36 37 14 38 39 19 40 41 17 44 45 18 42 43 46 47 48 20 49 50 51 52 53 54 55 56 1.4968 1.4 1.2542 1.5518 1.5581 1.5432 1.11 1.5459 1.1096 1.1086 1.547 1.1088 1.107 1.5463 1.1112 1.109 1.1055 1.1024 1.5457 1.5445 1.11 1.1103 1.545 1.1105 1.111 1.5449 1.1094 1.11 1.5456 1.1104 1.1102 1.5551 1.1074 1.108 1.544 1.1094 1.1093 1.5186 1.1059 1.1031 1.5457 1.1109 1.1104 1.1055 1.1053 1.1053 1.5441 1.1093 1.1093 1.1065 1.107 1.1056 1.1066 1.1057 1.1066 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 7 4 4 4 5 5 7 3 3 3 6 6 22 3 3 3 16 16 24 4 4 4 13 13 26 1 1 1 3 3 28 9 9 9 10 10 30 8 8 8 11 11 32 8 8 8 12 12 34 9 9 9 15 15 36 10 10 10 14 14 38 6 6 6 19 19 40 12 12 12 17 17 44 11 11 11 18 18 42 5 5 5 46 46 47 1 1 2 15 15 15 20 20 49 13 13 13 51 51 52 18 18 18 54 54 55 1 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 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 17 5 7 21 7 21 21 6 22 23 22 23 23 16 24 25 24 25 25 13 26 27 26 27 27 3 28 29 28 29 29 10 30 31 30 31 31 11 32 33 32 33 33 12 34 35 34 35 35 15 36 37 36 37 37 14 38 39 38 39 39 19 40 41 40 41 41 17 44 45 44 45 45 18 42 43 42 43 43 46 47 48 47 48 48 2 14 14 20 49 50 49 50 50 51 52 53 52 53 53 54 55 56 55 56 56 116.3419 114.0557 111.5164 107.9535 109.8712 106.4663 106.5576 113.9807 109.8639 108.3802 109.4933 108.6946 106.1181 115.5764 108.3156 108.5172 109.0124 109.0798 105.9072 113.0089 109.1175 110.292 109.0249 108.9181 106.2488 111.3158 108.4372 103.2748 110.7248 112.3067 110.4973 112.8055 109.3708 109.3432 109.3477 109.4671 106.2972 113.6343 109.1918 109.1864 109.2585 109.1456 106.1539 113.2343 108.9265 109.4283 109.6257 109.2152 106.1672 113.1866 109.2982 109.3047 109.2678 109.3129 106.2341 113.2365 110.022 109.402 108.8542 108.192 106.9245 112.9381 109.0389 109.2219 109.5107 109.647 106.263 111.2447 109.1985 110.4806 107.6187 109.5278 108.6904 113.4397 109.3339 109.2887 109.1755 109.2068 106.1372 111.8641 111.8239 110.421 107.7709 107.3118 107.4303 123.1635 111.309 125.5199 112.9465 109.1563 109.1287 109.5765 109.5595 106.2512 111.0474 110.8555 111.55 107.6141 107.8621 107.743 110.9441 111.5872 110.9725 107.8032 107.5649 107.7971 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 17 17 17 7 7 5 5 5 7 7 7 21 21 21 4 4 4 7 7 7 21 21 21 4 4 4 5 5 5 21 21 21 3 3 3 22 22 22 23 23 23 3 3 3 24 24 24 25 25 25 4 4 4 26 26 26 27 27 27 10 10 10 30 30 30 31 31 31 9 9 9 30 30 30 31 31 31 8 8 8 32 32 32 33 33 33 8 8 8 34 34 34 35 35 35 9 9 9 36 36 36 37 37 37 10 10 10 38 38 38 39 39 39 6 6 6 40 40 40 41 41 41 12 12 44 44 45 45 11 11 11 42 42 42 43 43 43 15 15 15 49 49 49 50 50 1 1 1 1 1 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 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 18 18 18 18 18 18 18 18 7 7 7 17 17 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 6 6 6 6 6 6 6 6 6 16 16 16 16 16 16 16 16 16 13 13 13 13 13 13 13 13 13 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 15 15 15 15 15 15 15 15 15 14 14 14 14 14 14 14 14 14 19 19 19 19 19 19 19 19 19 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 20 20 20 20 20 20 20 20 3 28 29 2 14 6 22 23 6 22 23 6 22 23 16 24 25 16 24 25 16 24 25 1 28 29 1 28 29 1 28 29 13 26 27 13 26 27 13 26 27 46 47 48 46 47 48 46 47 48 19 40 41 19 40 41 19 40 41 11 32 33 11 32 33 11 32 33 12 34 35 12 34 35 12 34 35 15 36 37 15 36 37 15 36 37 14 38 39 14 38 39 14 38 39 18 42 43 18 42 43 18 42 43 17 44 45 17 44 45 17 44 45 51 52 53 51 52 53 51 52 53 1 2 1 2 1 2 20 49 50 20 49 50 20 49 50 54 55 56 54 55 56 54 55 82.1662 -39.8733 -157.1245 2.1007 -176.9523 67.9909 -55.3097 -170.8466 -166.832 69.8673 -45.6696 -50.1045 -173.4051 71.058 63.6267 -173.7667 -59.2261 -62.4181 60.1885 174.7291 -177.4301 -54.8236 59.717 62.6382 -176.657 -52.6079 -169.8888 -49.184 74.8651 -54.9348 65.77 -170.1809 174.1167 52.6487 -63.7044 -62.3816 176.1504 59.7973 53.1293 -68.3387 175.3081 61.9101 -59.0838 -178.6484 -60.3258 178.6802 59.1156 -175.5353 63.4708 -56.0938 -179.1117 -57.1274 58.5983 -57.5914 64.3929 -179.8814 57.9431 179.9274 -64.3469 178.4623 -59.2931 56.3673 56.5385 178.783 -65.5566 -59.4808 62.7637 178.4241 179.2337 -58.5162 57.1464 -58.8294 63.4207 179.0833 57.2466 179.4967 -64.8407 179.2459 57.2179 -58.6636 57.0382 -64.9898 179.1287 -58.6365 179.3355 63.454 -178.704 59.2385 -57.9445 59.4363 -62.6211 -179.8042 -56.4978 -178.5553 64.2617 179.2789 57.1707 -58.6056 -58.6761 179.2157 63.4394 57.1929 -64.9153 179.3084 -66.1705 175.1932 55.7028 56.5368 -62.0995 178.4101 172.3873 53.7509 -65.7394 -59.1473 60.4284 -179.5002 179.1339 -61.2903 58.781 62.9042 -177.52 -57.4487 112.124 -66.902 -128.2952 52.6787 -10.3012 170.6727 179.7554 -58.0863 57.6388 -58.0483 64.1099 179.8351 57.5944 179.7526 -64.5223 -59.6891 -179.9218 59.8339 178.3887 58.156 -62.0883 62.1855 -58.0472 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 248.19139999999987 AuxInfo=1/0/N:20,19,16,18,13,5,15,6,11,9,8,10,12,4,14,7,3,17,2,1/CRV:18.3,19.1/rA:56OO1CCCCCCCCCCCCCCC3CCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s1s3;;s8;s8;s9;s10;s6;s12;s11;s5;s1s2s14;s15;s13;s18;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s15;s15;s14;s14;s16;s16;s16;s18;s18;s19;s19;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3403710 0.1492584 0.1114767 -9.89689 -9.88952 -9.88895 -9.88173 -9.88065 -9.87968 -9.87915 -9.87894 -9.87887 -9.87859 -9.87728 -9.87687 -9.87667 -9.87270 -9.87105 -1.02600 -0.94495 -0.74933 -0.74040 -0.72488 -0.71010 -0.69928 -0.67359 -0.65870 -0.64561 -0.61283 -0.59455 -0.56112 -0.56019 -0.53101 -0.51703 -0.51481 -0.50994 -0.50604 -0.48232 -0.45369 -0.43642 -0.42859 -0.42395 -0.41760 -0.40808 -0.40081 -0.39461 -0.38498 -0.38213 -0.37722 -0.37016 -0.36666 -0.35832 -0.35537 -0.35040 -0.34697 -0.33871 -0.33209 -0.32725 -0.32338 -0.31246 -0.31057 -0.30351 -0.30167 -0.29356 -0.29127 -0.28965 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AuxInfo=1/0/N:20,19,16,18,13,5,15,6,11,9,8,10,12,4,14,7,3,17,2,1/CRV:18.3,19.1/rA:56OO1CCCCCCCCCCCCCCC3CCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s1s3;;s8;s8;s9;s10;s6;s12;s11;s5;s1s2s14;s15;s13;s18;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s15;s15;s14;s14;s16;s16;s16;s18;s18;s19;s19;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3557996 0.1422571 0.1070147 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= 258 258 258 258 258 MxSgAt= 56 MxSgA2= 56. 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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= 90628 LenC2= 15723 LenP2D= 47151. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 272 RedAO= T EigKep= 1.44D-03 NBF= 272 NBsUse= 272 1.00D-06 EigRej= -1.00D+00 NBFU= 272 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= 261 261 261 261 261 MxSgAt= 56 MxSgA2= 56. 1 Closed 1 0 1 -856.165639837130 -856.393218564285 -0.227578727155 -856.627453555265 -0.234234990980 -854.961330008333 1.666123546932 -856.592801318138 -1.631471309805 -856.794794842137 -0.201993523999 -856.794993613926 -0.000198771789 -856.795605536647 -0.000611922721 -856.795626710191 -0.000021173544 -856.796057999463 -0.000431289272 -856.796061152641 -0.000003153178 -856.796059743080 0.000001409561 -856.796061552930 -0.000001809850 -856.796061615879 -0.000000062949 -856.796061617069 -0.000000001190 -856.796061617135 -0.000000000066 -856.796061617147 -0.000000000013 -856.796061617 17 8.533973006165e+02 -5.286787615295e+03 1.929343019889e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 243878 IEndB= 243878 NGot= 402653184 MDV= 402500203 LenX= 402500203 LenY= 402425778 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. -1.69031213e-01 3.66258700e-01 5.26386087e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 8 8 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 1 1 0.003993454 -0.002445352 0.015168720 0.009401734 0.001913056 -0.043083436 -0.005392755 -0.000520828 0.003203514 -0.003646918 0.004633254 -0.002595404 0.001322311 -0.007084062 0.000032419 0.001834883 0.002830183 0.003246731 0.016364184 0.030081594 -0.010781174 0.004284036 0.008875380 0.003444358 -0.006630490 -0.007219631 -0.003147042 -0.006369946 -0.008720799 -0.002445992 -0.000956581 0.005908100 0.000173430 -0.001225401 0.001005530 -0.000333926 0.001937503 -0.003329141 0.000132077 0.006201357 -0.004164570 0.006798046 0.001318582 -0.005769432 -0.000169562 0.001897506 0.004498894 0.000255774 -0.016406508 -0.023548119 0.033218465 0.003437185 0.002406767 0.002244181 -0.002562674 0.001354342 0.000117687 -0.006043502 0.000626216 -0.002071721 -0.003109266 -0.004598450 -0.006264283 0.004735561 0.004177446 0.005503866 0.000744440 -0.006785596 0.002350574 0.003084978 -0.003866439 -0.006409609 -0.006391803 0.002213988 -0.002131677 -0.004729988 -0.003577160 -0.006407543 0.002586193 0.006797966 -0.005598917 -0.000385987 -0.005116720 -0.006365724 0.001363762 0.002343224 0.006924454 -0.000558123 -0.003293006 -0.006954491 -0.003650546 -0.005811591 0.004060552 0.000771890 0.003515299 0.007516869 0.003984153 0.006106966 -0.004337937 0.004230745 0.005620936 -0.004100262 0.000904616 0.003357397 0.007157336 -0.003433385 -0.006182332 0.004233055 0.000066621 -0.004033320 -0.007179101 0.000578163 -0.002367432 -0.005967019 -0.003358512 -0.005019024 0.003858288 -0.001610725 -0.006963531 0.004793041 0.005586892 0.002166406 0.005963334 0.003396311 0.006413497 -0.004248770 -0.000400073 0.004086732 0.007253195 0.002964927 -0.006989696 -0.002123811 0.000325451 0.003021967 0.004023218 0.005743468 -0.002633256 0.004139066 -0.002483914 0.003254410 0.006313073 0.003537969 0.005483023 -0.002810317 0.000246131 -0.004103498 -0.007061249 -0.002520217 -0.007046956 0.003549794 0.001343841 0.006589748 -0.003734466 -0.005216821 -0.002314619 -0.005155243 -0.005362170 0.003213532 0.004473684 -0.000280494 0.003214260 0.006573227 -0.007845561 0.001710175 -0.001795757 0.002383517 0.006084274 -0.003447594 0.043083436 0.007085886 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -856.810743605944 -856.810768581494 -0.000024975550 -856.810768592026 -0.000000010531 -856.810768597419 -0.000000005393 -856.810768608908 -0.000000011489 -856.810768610267 -0.000000001359 -856.810768610286 -0.000000000019 -856.810768610 7 8.521208573200e+02 -5.243244396555e+03 1.908421215952e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 243878 IEndB= 243878 NGot= 402653184 MDV= 402500203 LenX= 402500203 LenY= 402425778 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 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 -18.798581 -18.752883 -10.020589 -9.944869 -9.907405 -9.901224 -9.898432 -9.893336 -9.888644 -9.887267 -9.886681 -9.885864 -9.885642 -9.885445 -9.884280 -9.884124 -9.883817 -9.883436 -9.878899 -9.877292 -0.998090 -0.921382 -0.742888 -0.733778 -0.718721 -0.704476 -0.693094 -0.665095 -0.654591 -0.640421 -0.611084 -0.589757 -0.561697 -0.559232 -0.529197 -0.515761 -0.511691 -0.507870 -0.501184 -0.476586 -0.447161 -0.429021 -0.422317 -0.415504 -0.409428 -0.403336 -0.395797 -0.390339 -0.381847 -0.377018 -0.374102 -0.367761 -0.365513 -0.355458 -0.353168 -0.348681 -0.344523 -0.337432 -0.331737 -0.325691 -0.323704 -0.312384 -0.308640 -0.302559 -0.301746 -0.295756 -0.291510 -0.290028 -0.284678 -0.283794 -0.279993 -0.278307 -0.275432 -0.273844 -0.269797 -0.267220 -0.262971 -0.256414 -0.244511 -0.219802 -0.040881 0.048372 0.057360 0.068315 0.081158 0.084722 0.090589 0.095351 0.099940 0.106203 0.113623 0.115353 0.118413 0.119813 0.130651 0.135644 0.136910 0.137754 0.143937 0.145012 0.148814 0.150968 0.155124 0.156470 0.160465 0.164291 0.164673 0.169280 0.175792 0.177057 0.179081 0.180757 0.182156 0.183650 0.188486 0.190605 0.192122 0.195644 0.198639 0.201678 0.207663 0.210115 0.215305 0.217843 0.220213 0.222442 0.226367 0.229710 0.232521 0.237620 0.242125 0.249504 0.250757 0.255483 0.266297 0.268579 0.277273 0.280164 0.287769 0.290672 0.297430 0.299717 0.306291 0.310663 0.311931 0.316726 0.321812 0.327351 0.332484 0.338360 0.342413 0.349691 0.356268 0.361539 0.364087 0.370440 0.380697 0.388401 0.393251 0.399434 0.407303 0.416257 0.421301 0.427170 0.433107 0.433739 0.445064 0.449172 0.459907 0.464424 0.475809 0.486439 0.490075 0.492243 0.492832 0.505570 0.514615 0.515389 0.524365 0.528757 0.538707 0.550466 0.557420 0.568797 0.584352 0.609846 0.630155 0.655180 0.687723 0.706373 0.733266 0.750093 0.785636 0.810293 0.833578 0.842675 0.861932 0.876809 0.881011 0.889594 0.910638 0.922337 0.934985 0.946028 0.952124 0.975690 0.978962 0.987761 0.990096 0.996002 1.007229 1.016341 1.018713 1.026650 1.044579 1.057299 1.064340 1.072119 1.085848 1.086623 1.093011 1.096001 1.105253 1.111386 1.120038 1.129674 1.140419 1.146913 1.158154 1.166103 1.176570 1.184569 1.185390 1.190890 1.200135 1.215074 1.229948 1.239896 1.240834 1.259388 1.280813 1.298869 1.319471 1.331162 1.356322 1.397503 1.407327 1.447556 1.500834 1.580183 1.708203 1.769662 22.412071 22.470716 22.501296 22.549332 22.559831 22.586955 22.595800 22.615249 22.624494 22.644284 22.645624 22.661500 22.672520 22.676371 22.691405 22.695922 22.702630 22.707376 41.530098 41.550170 29.115663 29.117014 15.957004 15.958183 15.955884 15.958250 15.958230 15.958479 15.957736 15.958789 15.958002 15.958141 15.958911 15.957866 15.957312 15.958134 15.957692 15.958077 15.957598 15.957731 2.483506 2.814303 1.368729 1.335020 1.351272 1.355111 1.385832 1.453334 1.405528 1.466973 1.463603 1.483462 1.476678 1.340381 1.433682 1.318079 1.193926 1.252013 1.448542 1.445337 1.193925 0.999933 0.932857 1.313402 1.070632 1.134535 1.010109 1.386210 1.061246 1.170955 1.150477 1.169620 1.171072 1.180282 1.161185 1.082761 1.216590 1.232863 1.280189 1.153440 1.189957 1.290075 1.264533 1.284027 1.346975 1.291608 1.216553 1.280985 1.227213 1.115138 1.397853 1.244807 1.196633 1.077833 1.067117 1.259510 1.429436 1.528229 2.139365 2.390291 2.281487 1.565023 1.315671 1.104373 0.936926 1.050686 0.998232 0.977987 1.092362 1.081913 1.068220 1.211644 1.149849 1.081111 1.123033 1.054606 1.225573 1.172748 1.176310 1.005994 1.112407 1.201908 1.145872 1.240685 1.291941 1.170735 1.071668 1.188628 1.056950 1.054777 1.271578 1.167832 1.052392 1.121026 1.167836 1.197583 1.316517 1.096807 1.184828 1.221334 1.344245 1.212185 1.149262 1.263256 1.764611 1.272989 1.314360 1.486640 1.385961 1.489761 1.514894 1.616515 1.409720 1.466953 1.527580 1.554588 1.406204 1.272539 1.346502 1.579445 1.564874 1.439758 1.483195 1.347486 1.420518 1.453612 1.500534 1.428385 1.536774 1.647710 1.533202 1.615611 1.652524 1.637591 1.750766 1.576934 1.843031 1.843654 1.720176 2.138404 2.118215 1.751497 2.128726 2.351608 1.775130 2.343037 2.263826 1.768724 1.892933 1.867210 2.216329 2.299207 2.317747 1.772898 2.408442 2.868124 2.471624 2.196417 2.274385 2.040200 2.137615 2.055242 1.385729 1.795750 2.031716 1.825617 1.736710 2.037619 1.854604 2.117790 2.286569 2.568422 2.237230 2.386439 2.641016 3.082614 2.804614 2.958357 2.849688 2.873559 2.943127 2.990232 3.018792 3.058523 3.051815 2.962957 3.062675 2.839380 2.924546 2.879264 2.773859 2.944597 2.909776 2.873667 2.817690 2.679941 2.940706 2.611862 2.603666 2.638720 2.647657 2.620365 2.675378 2.667468 2.656800 2.616451 2.596118 2.665461 2.735860 2.566316 2.609763 2.687208 2.677496 2.634633 2.604383 2.690245 2.658409 2.650862 2.750243 2.852589 2.874306 2.822238 2.798415 2.724143 2.779865 2.877252 2.867232 2.805305 2.953203 2.922841 5.157072 5.078697 57.405913 57.416300 57.414553 57.413612 57.414969 57.403969 57.408610 57.404376 57.405503 57.390097 57.395625 57.384625 57.379225 57.379358 57.380367 57.378123 57.383877 57.371832 105.846265 105.843103 8.521208573200D+02 PT9397.400S 2017-08-31T15:01:15.000+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 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 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 H 1S|2S|22 H 1S|2S|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|53 H 1S|2S|54 H 1S|2S|55 H 1S|2S|56 H 1S|2S 1.13234 0.85929 0.95060 0.87904 1.20115 1.04762 1.20396 0.39447 0.18419 0.36784 1.13247 0.85920 0.97318 0.84070 1.07895 1.25229 1.07141 0.38618 0.42453 0.20426 1.17431 0.81407 0.72477 0.56397 0.87254 0.87113 0.88578 0.03903 0.02512 0.05252 1.17424 0.81415 0.72082 0.64279 0.88431 0.91338 0.88283 0.11383 0.14134 0.13552 1.17425 0.81423 0.72219 0.63901 0.90285 0.88093 0.89235 0.14596 0.10881 0.15853 1.17426 0.81419 0.72501 0.60281 0.88479 0.90644 0.88415 0.08821 0.15896 0.13585 1.17431 0.81409 0.74218 0.63870 0.89487 0.80899 0.91995 0.13408 0.09433 0.20127 1.17426 0.81418 0.72386 0.61047 0.87303 0.88306 0.91911 0.06769 0.12620 0.20533 1.17426 0.81417 0.72501 0.60695 0.87557 0.88157 0.91675 0.07007 0.11986 0.20157 1.17425 0.81416 0.72479 0.61156 0.87779 0.88297 0.91919 0.06028 0.10598 0.19601 1.17427 0.81419 0.72505 0.60299 0.87328 0.88348 0.91667 0.07196 0.12411 0.19953 1.17425 0.81421 0.72507 0.61573 0.85214 0.89304 0.93292 0.05980 0.14149 0.20887 1.17426 0.81424 0.72540 0.59483 0.88494 0.90391 0.88564 0.09419 0.13726 0.14812 1.17419 0.81413 0.72624 0.65134 0.88693 0.91039 0.91247 0.11144 0.17364 0.17957 1.17427 0.81420 0.72631 0.59687 0.87384 0.88213 0.91554 0.05964 0.12922 0.18856 1.17420 0.81437 0.72506 0.67555 0.90755 0.90774 0.91342 0.20449 0.20141 0.19861 1.17457 0.81387 0.80731 0.22687 0.76546 0.82748 0.87601 0.13025 0.07765 0.06046 1.17426 0.81426 0.72627 0.58866 0.87120 0.88479 0.91886 0.08527 0.10808 0.19912 1.17422 0.81433 0.72656 0.67160 0.89779 0.90640 0.91891 0.17646 0.19541 0.21919 1.17422 0.81433 0.72686 0.66882 0.91172 0.88808 0.92224 0.20563 0.15828 0.23116 0.52057 0.24222 0.51976 0.27800 0.51910 0.25103 0.51854 0.27361 0.51974 0.26022 0.51888 0.28908 0.52158 0.27735 0.51442 0.24551 0.52071 0.24453 0.51882 0.27859 0.51924 0.28310 0.51918 0.28373 0.51909 0.28841 0.52146 0.26639 0.51880 0.28478 0.51935 0.28484 0.51921 0.28500 0.51602 0.25242 0.51897 0.26602 0.51931 0.28348 0.51950 0.28129 0.51898 0.28972 0.51891 0.29016 0.51310 0.25275 0.51411 0.25173 0.51769 0.26384 0.51657 0.25570 0.51507 0.26423 0.51951 0.27883 0.51950 0.28075 0.51563 0.27426 0.51536 0.27207 0.51592 0.26639 0.51565 0.27249 0.51628 0.26618 0.51565 0.27247 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 O O 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 H H -0.220491 -0.223159 -0.023234 -0.423225 -0.439100 -0.374685 -0.422772 -0.397192 -0.385795 -0.366989 -0.385523 -0.417518 -0.362793 -0.540331 -0.360598 -0.722396 0.240083 -0.370764 -0.700867 -0.701332 0.237205 0.202236 0.229865 0.207854 0.220038 0.192043 0.201070 0.240074 0.234767 0.202593 0.197665 0.197094 0.192505 0.212141 0.196422 0.195815 0.195797 0.231560 0.215006 0.197211 0.199214 0.191292 0.190933 0.234142 0.234156 0.218470 0.227729 0.220703 0.201665 0.199752 0.210113 0.212563 0.217693 0.211866 0.217545 0.211883 0.00000 -9.90122 -9.89843 -9.89334 -9.88864 -9.88727 -9.88668 -9.88586 -9.88564 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0.23762 0.24213 0.24950 0.25076 0.25548 0.26630 0.26858 0.27727 0.28016 0.28777 0.29067 0.29743 0.29972 0.30629 0.31066 0.31193 0.31673 0.32181 0.32735 0.33248 0.33836 0.34241 0.34969 0.35627 0.36154 0.36409 0.37044 0.38070 0.38840 0.39325 0.39943 0.40730 0.41626 0.42130 0.42717 0.43311 0.43374 0.44506 0.44917 0.45991 0.46442 0.47581 0.48644 0.49007 0.49224 0.49283 0.50557 0.51461 0.51539 0.52437 0.52876 0.53871 0.55047 0.55742 0.56880 0.58435 0.60985 0.63016 0.65518 0.68772 0.70637 0.73327 0.75009 0.78564 0.81029 0.83358 0.84268 0.86193 0.87681 0.88101 0.88959 0.91064 0.92234 0.93498 0.94603 0.95212 0.97569 0.97896 0.98776 0.99010 0.99600 1.00723 1.01634 1.01871 1.02665 1.04458 1.05730 1.06434 1.07212 1.08585 1.08662 1.09301 1.09600 1.10525 1.11139 1.12004 1.12967 1.14042 1.14691 1.15815 1.16610 1.17657 1.18457 1.18539 1.19089 1.20013 1.21507 1.22995 1.23990 1.24083 1.25939 1.28081 1.29887 1.31947 1.33116 1.35632 1.39750 1.40733 1.44756 1.50083 1.58018 1.70820 1.76966 22.41207 22.47072 22.50130 22.54933 22.55983 22.58695 22.59580 22.61525 22.62449 22.64428 22.64562 22.66150 22.67252 22.67637 22.69141 22.69592 22.70263 22.70738 41.53010 41.55017 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 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 -18.79858 -18.75288 -10.02059 -9.94487 -9.90741 -9.90122 -9.89843 -9.89334 -9.88864 -9.88727 -9.88668 -9.88586 -9.88564 -9.88545 -9.88428 -9.88412 -9.88382 -9.88344 -9.87890 -9.87729 -0.99809 -0.92138 -0.74289 -0.73378 -0.71872 -0.70448 -0.69309 -0.66509 -0.65459 -0.64042 -0.61108 -0.58976 -0.56170 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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 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 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0.000000461 -0.000003608 -0.000000168 0.000001094 -0.000004750 0.000000027 0.000000435 -0.000002236 248.19139999999987 AuxInfo=1/0/N:20,19,16,18,13,5,15,6,11,9,8,10,12,4,14,7,3,17,2,1/CRV:18.3,19.1/rA:56OO1CCCCCCCCCCCCCCC3CCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s1s3;;s8;s8;s9;s10;s6;s12;s11;s5;s1s2s14;s15;s13;s18;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s15;s15;s14;s14;s16;s16;s16;s18;s18;s19;s19;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2108 CBGUSER 000156266 EM64L-G09RevD.01 31-Aug-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 162 C1[X(C18H36O2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 248.19139999999987 0 1 AuxInfo=1/0/N:20,19,16,18,13,5,15,6,11,9,8,10,12,4,14,7,3,17,2,1/CRV:18.3,19.1/rA:56OO1CCCCCCCCCCCCCCC3CCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s1s3;;s8;s8;s9;s10;s6;s12;s11;s5;s1s2s14;s15;s13;s18;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s15;s15;s14;s14;s16;s16;s16;s18;s18;s19;s19;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-3061.inp" -scrdir="/scratch/" chk=000156266-Freq.chk nprocshared=8 mem=21GB #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 000156266 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 16 16 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 1 1 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 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 1.0078250 1.0078250 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 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 (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| 0.000216 0.000036 0.096871 0.023135 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.829307e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1625.8915247853 272 624 272 80 80 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 56 56 56 1.00e+00 60 F C18H36O2 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 0 248.19139999999987 AuxInfo=1/0/N:20,19,16,18,13,5,15,6,11,9,8,10,12,4,14,7,3,17,2,1/CRV:18.3,19.1/rA:56OO1CCCCCCCCCCCCCCC3CCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s1s3;;s8;s8;s9;s10;s6;s12;s11;s5;s1s2s14;s15;s13;s18;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s15;s15;s14;s14;s16;s16;s16;s18;s18;s19;s19;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3557996 0.1422571 0.1070147 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= 90628 LenC2= 15723 LenP2D= 47151. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 272 RedAO= T EigKep= 1.44D-03 NBF= 272 NBsUse= 272 1.00D-06 EigRej= -1.00D+00 NBFU= 272 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= 261 261 261 261 261 MxSgAt= 56 MxSgA2= 56. 1 Closed 1 0 1 -856.218895232326 -856.427872548618 -0.208977316292 -856.594069561842 -0.166197013224 -855.107062790623 1.487006771219 -856.648260689854 -1.541197899231 -856.804613173196 -0.156352483343 -856.809330029760 -0.004716856563 -856.810484871798 -0.001154842038 -856.810554414271 -0.000069542473 -856.810759591122 -0.000205176852 -856.810757948320 0.000001642802 -856.810760202383 -0.000002254063 -856.810760255446 -0.000000053063 -856.810760297250 -0.000000041804 -856.810760302570 -0.000000005320 -856.810760302632 -0.000000000062 -856.810760302646 -0.000000000014 -856.810760303 17 8.521209149396e+02 -5.243244477129e+03 1.908421277101e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=699680714. IVT= 244886 IEndB= 244886 NGot= 2818572288 MDV= 2129064647 LenX= 2129064647 LenY= 2128990222 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= 37128 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= 56. Will process 57 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=111111 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= 2818571452 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=699451956. 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= 37128 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 171 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 168 vectors produced by pass 0 Test12= 1.54D-14 1.00D-09 XBig12= 1.79D+02 4.16D+00. AX will form 168 AO Fock derivatives at one time. 168 vectors produced by pass 1 Test12= 1.54D-14 1.00D-09 XBig12= 5.30D+01 2.21D+00. 168 vectors produced by pass 2 Test12= 1.54D-14 1.00D-09 XBig12= 1.16D-01 2.17D-02. 165 vectors produced by pass 3 Test12= 1.54D-14 1.00D-09 XBig12= 3.27D-05 4.23D-04. 62 vectors produced by pass 4 Test12= 1.54D-14 1.00D-09 XBig12= 1.37D-09 2.11D-06. 3 vectors produced by pass 5 Test12= 1.54D-14 1.00D-09 XBig12= 4.31D-14 1.14D-08. InvSVY: IOpt=1 It= 1 EMax= 2.31D-14 Solved reduced A of dimension 734 with 171 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 202.33 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 230.581 0.647 211.479 -2.296 -1.566 164.928 297.385 -10.278 313.074 -7.716 -7.905 317.751 (Enter /mnt/data/applications/G09/g09/l716.exe) PT4343.600S 2017-08-31T15:11:02.000+02:00 -18.79858 -18.75288 -10.02059 -9.94486 -9.90741 -9.90122 -9.89843 -9.89334 -9.88864 -9.88726 -9.88668 -9.88586 -9.88564 -9.88545 -9.88427 -9.88412 -9.88382 -9.88344 -9.87890 -9.87729 -0.99809 -0.92138 -0.74288 -0.73378 -0.71872 -0.70447 -0.69309 -0.66510 -0.65459 -0.64042 -0.61108 -0.58976 -0.56170 -0.55923 -0.52920 -0.51576 -0.51169 -0.50787 -0.50118 -0.47658 -0.44716 -0.42902 -0.42232 -0.41550 -0.40943 -0.40334 -0.39580 -0.39034 -0.38185 -0.37702 -0.37410 -0.36776 -0.36551 -0.35546 -0.35317 -0.34868 -0.34452 -0.33743 -0.33174 -0.32569 -0.32370 -0.31238 -0.30864 -0.30256 -0.30175 -0.29576 -0.29151 -0.29003 -0.28468 -0.28379 -0.27999 -0.27831 -0.27543 -0.27384 -0.26980 -0.26722 -0.26297 -0.25641 -0.24451 -0.21980 -0.04088 0.04838 0.05736 0.06831 0.08115 0.08472 0.09059 0.09535 0.09994 0.10620 0.11362 0.11535 0.11841 0.11981 0.13065 0.13564 0.13691 0.13775 0.14394 0.14501 0.14881 0.15097 0.15512 0.15647 0.16047 0.16429 0.16467 0.16928 0.17579 0.17706 0.17908 0.18076 0.18215 0.18365 0.18849 0.19061 0.19212 0.19564 0.19864 0.20168 0.20766 0.21012 0.21531 0.21784 0.22021 0.22244 0.22637 0.22971 0.23252 0.23762 0.24212 0.24950 0.25076 0.25548 0.26630 0.26858 0.27727 0.28016 0.28777 0.29067 0.29743 0.29972 0.30629 0.31066 0.31193 0.31673 0.32181 0.32735 0.33248 0.33836 0.34241 0.34969 0.35627 0.36154 0.36408 0.37044 0.38070 0.38840 0.39326 0.39944 0.40730 0.41626 0.42130 0.42717 0.43311 0.43374 0.44506 0.44917 0.45991 0.46442 0.47580 0.48643 0.49007 0.49224 0.49283 0.50557 0.51462 0.51539 0.52436 0.52876 0.53871 0.55046 0.55742 0.56879 0.58435 0.60985 0.63015 0.65518 0.68773 0.70638 0.73326 0.75009 0.78564 0.81030 0.83358 0.84268 0.86193 0.87681 0.88101 0.88959 0.91064 0.92233 0.93499 0.94603 0.95212 0.97569 0.97896 0.98776 0.99010 0.99600 1.00723 1.01634 1.01872 1.02665 1.04458 1.05730 1.06434 1.07212 1.08585 1.08662 1.09301 1.09600 1.10525 1.11139 1.12004 1.12967 1.14042 1.14691 1.15815 1.16610 1.17657 1.18457 1.18539 1.19089 1.20014 1.21508 1.22995 1.23990 1.24083 1.25939 1.28081 1.29887 1.31947 1.33117 1.35633 1.39750 1.40733 1.44756 1.50084 1.58018 1.70820 1.76966 22.41207 22.47072 22.50129 22.54933 22.55983 22.58696 22.59580 22.61525 22.62449 22.64429 22.64562 22.66150 22.67252 22.67637 22.69141 22.69592 22.70263 22.70737 41.53010 41.55017 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 O O 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 H H -0.257359 -0.247418 -0.019927 -0.401611 -0.423388 -0.366993 -0.390327 -0.380555 -0.368559 -0.358837 -0.375473 -0.405838 -0.355443 -0.515301 -0.346597 -0.717001 0.258176 -0.356993 -0.695968 -0.696523 0.236500 0.192751 0.211412 0.210235 0.211959 0.182378 0.196957 0.231933 0.229646 0.195468 0.187301 0.189490 0.187962 0.207256 0.190414 0.187265 0.190766 0.225773 0.208149 0.197675 0.197105 0.185532 0.187500 0.231191 0.230484 0.222409 0.220891 0.219238 0.195403 0.194136 0.209377 0.206919 0.215484 0.209479 0.215267 0.210233 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 O O C C C C C C C C C C C C C C C C C C -0.257359 -0.247418 0.216573 0.002552 -0.001194 0.012342 0.071252 0.002214 0.008893 0.038833 0.002557 0.028084 0.039336 -0.053626 0.026434 -0.054464 0.258176 0.032546 -0.064188 -0.061545 0.00000 3.25279737e-01 3.06841533e-01 -5.21020688e-01 2.30581397e+02 6.46718744e-01 2.11478784e+02 -2.29589666e+00 -1.56629982e+00 1.64928331e+02 -16.2135 -6.8830 -4.6260 0.0002 0.0005 0.0008 17.3851 19.3250 26.1143 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 4.5190 16.3415 25.9375 32.2610 35.2917 42.0721 53.0267 66.6183 67.6387 75.0960 84.1283 93.0572 104.6671 122.3981 128.9672 141.2874 142.4506 156.1636 199.7014 209.7078 219.5367 226.8149 235.4994 253.9826 259.2596 284.1942 291.8528 304.6978 339.9517 391.8901 404.2373 431.3022 445.0160 479.0335 488.2746 530.5972 617.2813 679.8352 721.1543 725.6166 726.6776 743.6744 757.2704 773.0699 779.0576 802.5123 828.0141 847.9589 881.8870 887.3610 890.9780 895.7883 913.7916 932.3270 947.1622 979.7287 994.2760 997.5903 1008.4304 1011.4072 1026.9598 1033.8364 1035.9192 1046.9943 1071.7454 1078.1858 1079.7513 1080.7858 1089.7745 1097.6092 1117.4657 1127.0397 1140.5882 1151.4689 1167.2243 1186.4828 1206.6684 1210.0369 1221.7590 1234.8036 1238.9099 1256.9185 1265.7704 1269.0308 1270.5688 1272.9320 1281.1811 1283.3587 1290.2335 1292.1088 1295.7010 1301.8079 1305.6757 1324.0724 1326.0217 1330.1246 1344.8709 1348.6639 1351.2009 1354.2782 1357.2206 1363.0484 1370.0832 1386.5342 1388.4616 1388.8688 1449.0797 1451.5961 1458.4551 1460.0533 1461.9808 1464.6337 1465.3689 1466.0985 1471.5814 1474.3077 1474.6793 1476.2077 1476.6345 1478.2759 1483.7876 1485.4360 1488.1407 1488.9822 1490.5240 1634.6772 2946.7755 2948.6966 2951.2237 2952.7006 2956.8445 2961.2870 2962.5841 2967.0766 2967.6716 2969.0653 2971.5224 2973.9271 2981.5289 2981.7761 2982.8158 2987.2212 2988.5165 2995.3965 2998.4799 3010.6451 3013.0401 3014.6818 3015.9464 3024.7989 3028.5109 3036.4871 3036.7433 3049.7338 3064.5339 3067.8675 3069.8813 3070.5313 3073.5802 3077.4465 3085.6678 3098.1845 2.9424 2.4136 2.1114 3.7399 3.2263 3.3223 3.9211 3.7256 1.6773 3.2800 1.8301 2.5703 2.8479 3.0573 1.8317 2.7382 2.2359 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