Gaussian 09 GINC-KIMIK2151 CBGUSER 000156965 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 312.2335999999998 0 1 AuxInfo=1/0/N:11,12,8,9,25,23,24,18,16,21,22,19,5,15,13,7,6,14,20,17,4,10,2,1,3/E:(1,2)(3,4)(6,7)(10,11)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.3,18.3,19.3,20.3,22.3,23.1/rA:53OO1OCCCCCCC3CCCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s6;s6;s1s2s4;s7;s7;s1;s13;s14;s14;s3s15;s16;s17s18;s3;s20;s20;s21;s22;s23s24;s4;s5;s5;s6;s7;s8;s8;s8;s9;s9;s9;s11;s11;s11;s12;s12;s12;s13;s13;s15;s16;s18;s19;s21;s22;s23;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-3114.inp" -scrdir="/scratch/" chk=000156965.chk nprocshared=12 mem=21GB #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 000156965 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 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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 0 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 1 1 2 3 3 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 11 11 11 12 12 12 13 13 13 14 14 15 15 16 16 17 18 18 19 20 20 21 21 22 22 23 23 24 24 25 10 13 10 17 20 5 6 10 26 7 27 28 8 9 29 11 12 30 31 32 33 34 35 36 37 38 39 40 41 42 14 43 44 15 16 17 45 18 46 19 19 47 48 21 22 23 49 24 50 25 51 25 52 53 1.3654 1.4309 1.2243 1.3611 1.3849 1.5443 1.5523 1.5235 1.0969 1.5453 1.0977 1.0968 1.5313 1.533 1.0988 1.5295 1.532 1.0972 1.0935 1.0932 1.0962 1.0949 1.095 1.0953 1.0888 1.0936 1.0977 1.095 1.096 1.094 1.5005 1.0973 1.097 1.3903 1.3902 1.3948 1.087 1.3949 1.0865 1.3949 1.3948 1.0862 1.0868 1.3832 1.383 1.3949 1.0861 1.3948 1.0858 1.3948 1.0861 1.3949 1.0861 1.086 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 17 5 5 5 6 6 10 4 4 4 7 7 27 4 4 4 8 8 9 5 5 5 11 11 12 6 6 6 31 31 32 6 6 6 34 34 35 1 1 2 7 7 7 37 37 38 7 7 7 40 40 41 1 1 1 14 14 43 13 13 15 14 14 17 14 14 18 3 3 15 16 16 19 17 17 18 3 3 21 20 20 23 20 20 24 21 21 25 22 22 25 23 23 24 1 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 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 13 20 6 10 26 10 26 26 7 27 28 27 28 28 8 9 29 9 29 29 11 12 30 12 30 30 31 32 33 32 33 33 34 35 36 35 36 36 2 4 4 37 38 39 38 39 39 40 41 42 41 42 42 14 43 44 43 44 44 15 16 16 17 45 45 18 46 46 15 19 19 19 47 47 18 48 48 21 22 22 23 49 49 24 50 50 25 51 51 25 52 52 24 53 53 115.5025 117.7008 112.3618 110.1261 108.3391 111.7618 105.798 108.2254 114.9344 108.86 110.1743 108.4601 107.625 106.4416 114.5133 111.5701 107.0238 109.6681 106.9339 106.6948 112.6649 109.5711 107.489 109.5416 108.5617 108.9259 112.3149 111.9598 109.9399 108.6231 106.8627 106.869 111.6659 110.8419 110.649 108.1222 107.7763 107.6308 125.7396 109.6778 124.5824 113.8958 112.2538 108.3726 110.8822 104.7081 106.1095 111.1133 109.789 112.9284 107.3939 108.5248 106.8558 109.0493 109.597 110.0804 110.11 110.2639 107.7273 119.673 119.6595 120.6675 119.6645 120.5907 119.7446 119.6614 120.9468 119.3914 120.0118 119.9859 120.0024 120.0077 119.9818 120.0096 119.9966 121.6188 118.368 119.1438 119.1549 121.7013 119.1487 122.2621 118.5724 119.1479 120.9244 119.9277 120.0001 120.0192 119.9799 120.0081 120.0011 119.9908 119.9939 120.0018 120.0042 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 13 13 10 10 10 20 20 17 17 6 6 6 10 10 10 26 26 26 5 5 5 10 10 10 26 26 26 5 5 6 6 26 26 4 4 4 27 27 27 28 28 28 4 4 4 9 9 9 29 29 29 4 4 4 8 8 8 29 29 29 5 5 5 12 12 12 30 30 30 5 5 5 11 11 11 30 30 30 1 1 43 43 44 44 13 13 16 16 13 13 15 15 14 14 45 45 14 14 46 46 3 3 15 15 16 16 47 47 3 3 22 22 3 3 21 21 20 20 49 49 20 20 50 50 21 21 51 51 22 22 52 52 1 1 1 1 1 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 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 7 7 7 13 13 13 13 13 13 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 20 20 20 20 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 10 10 13 13 13 17 17 20 20 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 10 10 10 10 10 10 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 19 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 25 25 25 25 2 4 14 43 44 15 19 21 22 7 27 28 7 27 28 7 27 28 8 9 29 8 9 29 8 9 29 1 2 1 2 1 2 11 12 30 11 12 30 11 12 30 31 32 33 31 32 33 31 32 33 34 35 36 34 35 36 34 35 36 37 38 39 37 38 39 37 38 39 40 41 42 40 41 42 40 41 42 15 16 15 16 15 16 17 45 17 45 18 46 18 46 3 19 3 19 19 47 19 47 18 48 18 48 17 48 17 48 23 49 23 49 24 50 24 50 25 51 25 51 25 52 25 52 24 53 24 53 23 53 23 53 0.0068 179.8596 179.9971 -59.4029 58.9093 -134.9845 44.994 45.0044 -134.9881 173.1008 51.2429 -65.1263 -61.6083 176.5337 60.1645 56.5814 -65.2766 178.3542 62.7694 -171.9178 -55.5518 -61.622 63.6908 -179.9432 -179.1978 -53.885 62.481 117.2973 -62.8478 -117.0704 62.7844 -0.9624 178.8925 64.65 -57.5699 -175.7948 -173.2756 64.5045 -53.7204 -58.4952 179.285 61.06 67.9093 -54.617 -173.2448 -58.3955 179.0782 60.4504 -173.7187 63.755 -54.8727 -66.1855 54.4357 173.7635 61.7729 -177.606 -58.2781 177.2482 -62.1306 57.1973 -86.5907 40.4608 157.3206 35.6458 162.6974 -80.4429 154.4776 -78.4709 38.3889 -51.0412 -169.6937 71.176 -175.1074 66.2401 -52.8902 66.2864 -52.3662 -171.4964 -89.9879 90.0004 149.7274 -30.2844 30.9879 -149.0239 179.9779 0.1291 -0.0102 -179.859 -179.9845 -0.2126 0.0036 179.7755 179.9944 0.0159 -0.1556 179.8659 -0.0026 179.6393 -179.778 -0.1362 -179.9934 1.5116 -0.0149 -178.5099 0.0083 178.5517 -179.6335 -1.09 179.9958 1.5086 -0.0119 -178.4991 -179.9894 0.01 0.0183 -179.9823 0.0025 -179.6574 178.5459 -1.114 -0.0152 179.9811 179.9853 -0.0184 0.0002 -179.9182 179.6602 -0.2582 0.0062 179.9246 -179.9901 -0.0717 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 291 318 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 53 53 53 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= 21321 NPrTT= 107562 LenC2= 17043 LenP2D= 51695. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 306 RedAO= T EigKep= 6.66D-04 NBF= 306 NBsUse= 306 1.00D-06 EigRej= -1.00D+00 NBFU= 306 Using GEDIIS/GDIIS optimizer. local minimum Step number 68 out of a maximum of 291 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00131 0.00190 0.00209 0.00287 0.00306 0.00430 0.00445 0.00541 0.00660 0.00741 0.00929 0.01630 0.01972 0.02143 0.02152 0.02154 0.02157 0.02160 0.02161 0.02166 0.02173 0.02183 0.02195 0.02202 0.02230 0.02246 0.02302 0.02335 0.02506 0.02820 0.03186 0.03335 0.03730 0.03946 0.04554 0.04651 0.04728 0.04838 0.04909 0.04967 0.05041 0.05119 0.05326 0.05377 0.05469 0.05491 0.05542 0.05546 0.05584 0.05636 0.06277 0.06492 0.06781 0.08609 0.11025 0.12195 0.13420 0.14531 0.15205 0.15390 0.15523 0.15762 0.15860 0.15899 0.15962 0.15984 0.15991 0.16000 0.16004 0.16010 0.16017 0.16027 0.16041 0.16051 0.16108 0.16162 0.16190 0.16284 0.16699 0.17604 0.17855 0.18520 0.19844 0.20162 0.21422 0.21668 0.21989 0.22017 0.22725 0.23010 0.23481 0.23670 0.23873 0.24136 0.24940 0.25366 0.26320 0.27527 0.28438 0.29132 0.29219 0.29506 0.29903 0.30706 0.31687 0.32242 0.33148 0.33692 0.33829 0.33974 0.33987 0.34033 0.34063 0.34095 0.34133 0.34191 0.34230 0.34239 0.34267 0.34294 0.34435 0.34551 0.34576 0.34738 0.34794 0.35103 0.35196 0.35240 0.35260 0.35269 0.35272 0.35302 0.35352 0.35401 0.35596 0.36683 0.38451 0.42473 0.42581 0.42750 0.43112 0.45530 0.46220 0.46520 0.46813 0.46851 0.47279 0.47483 0.48295 0.49428 0.50330 0.53402 0.91807 RFO step: Lambda=-1.19782784D-07. 1 2 0.00168584 0.00000097 0.00000050 0.00000012 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 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-0.00082 -0.00075 -0.00081 -0.00084 -0.00078 -0.00083 -0.00077 -0.00070 -0.00076 -0.00051 -0.00058 -0.00040 -0.00047 -0.00078 -0.00085 -0.00029 -0.00028 -0.00021 -0.00020 0.00003 0.00020 -0.00005 0.00012 0.00023 0.00038 0.00022 0.00037 0.00015 0.00024 -0.00002 0.00007 -0.00010 -0.00022 -0.00027 -0.00040 0.00001 0.00013 -0.00008 0.00004 -0.00001 -0.00010 0.00003 -0.00006 0.00005 0.00003 0.00001 -0.00001 -0.00005 -0.00001 0.00004 0.00008 -0.00003 -0.00001 -0.00001 0.00002 0.00003 0.00005 -0.00001 0.00001 0.00001 -0.00001 -0.00001 -0.00004 2.65375 2.85172 2.37152 2.67801 2.68089 2.93929 2.98195 2.88046 2.08922 2.94195 2.09650 2.09149 2.92301 2.92326 2.09924 2.92438 2.92685 2.10018 2.08726 2.08675 2.08991 2.08971 2.08903 2.08969 2.09046 2.08864 2.09007 2.09133 2.09001 2.09117 2.85857 2.08094 2.08586 2.67613 2.67937 2.66365 2.06841 2.66987 2.07124 2.67501 2.66769 2.07008 2.06793 2.67366 2.66890 2.66980 2.06816 2.66805 2.06754 2.67327 2.07063 2.67420 2.07028 2.06934 2.03378 2.11543 1.94961 1.94208 1.92234 1.92166 1.85689 1.86758 2.02766 1.88193 1.89366 1.88322 1.90541 1.86548 1.97918 1.95520 1.82228 1.93518 1.88433 1.88017 1.97380 1.96006 1.84223 1.93560 1.87372 1.87081 1.94010 1.95354 1.92025 1.87769 1.88870 1.88121 1.94396 1.94759 1.92567 1.87682 1.87866 1.88857 2.14009 1.93666 2.20601 1.94652 1.94627 1.93103 1.88102 1.87152 1.88445 1.94450 1.93143 1.94680 1.88333 1.88467 1.87012 1.94091 1.80188 1.88033 1.94866 1.95084 1.93474 2.09587 2.10129 2.08602 2.08961 2.10682 2.08663 2.09667 2.09029 2.09619 2.02313 2.14233 2.11500 2.10611 2.09487 2.08219 2.07288 2.10334 2.10690 2.14517 2.02204 2.11295 2.07647 2.10229 2.10433 2.08192 2.07653 2.12472 2.10641 2.08120 2.09553 2.10250 2.08465 2.09603 2.08606 2.09829 2.09882 -0.01478 3.09779 1.67591 -2.51538 -0.46752 -2.58118 0.63896 0.62315 -2.60121 2.67766 0.56254 -1.45197 -1.45002 2.71805 0.70355 0.61811 -1.49700 2.77167 1.02666 -3.04981 -1.02003 -1.14035 1.06636 3.09614 3.12501 -0.95146 1.07831 2.39630 -0.77567 -1.71552 1.39569 0.29555 -2.87641 1.06399 -1.14294 3.10746 -3.10477 0.97149 -1.06130 -1.08345 2.99281 0.96002 1.08706 -1.01316 -3.10429 -1.13019 3.05277 0.96164 3.09718 0.99696 -1.09417 -1.20246 0.89524 2.99541 1.02791 3.12562 -1.05741 3.08625 -1.09922 1.00094 -1.17686 0.92706 3.02476 1.04301 -3.13626 -1.03856 3.08147 -1.09780 0.99990 -0.92830 -3.02368 1.17925 3.12751 1.03212 -1.04813 1.08726 -1.00813 -3.08838 -1.46791 1.67618 2.81287 -0.32622 0.63439 -2.50469 3.13229 0.00750 -0.01179 -3.13658 -3.13234 -0.00008 0.01175 -3.13918 -3.06154 0.00284 0.06345 3.12782 -0.00269 3.13122 -3.13491 -0.00100 3.06519 -0.06461 0.00618 -3.12362 -0.00624 3.12354 -3.14020 -0.01042 3.06591 -0.06069 0.01127 -3.11532 -3.06821 0.06873 -0.00773 3.12922 -0.00537 -3.13678 3.12121 -0.01020 -0.00181 -3.14145 -3.13862 0.00492 -0.00393 -3.13971 3.12740 -0.00839 0.00757 -3.13983 -3.13599 -0.00021 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000060 0.000013 0.007738 0.001686 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.892141e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 1 1 2 3 3 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 11 11 11 12 12 12 13 13 13 14 14 15 15 16 16 17 18 18 19 20 20 21 21 22 22 23 23 24 24 25 10 13 10 17 20 5 6 10 26 7 27 28 8 9 29 11 12 30 31 32 33 34 35 36 37 38 39 40 41 42 14 43 44 15 16 17 45 18 46 19 19 47 48 21 22 23 49 24 50 25 51 25 52 53 1.4043 1.5089 1.255 1.4171 1.4186 1.5554 1.578 1.5242 1.1056 1.5569 1.1094 1.1068 1.5468 1.5469 1.1108 1.5476 1.5488 1.1114 1.1045 1.1043 1.1059 1.1058 1.1055 1.1058 1.1062 1.1053 1.106 1.1067 1.106 1.1066 1.5127 1.1012 1.1038 1.4161 1.4179 1.4096 1.0946 1.4128 1.0961 1.4155 1.4117 1.0954 1.0943 1.4148 1.4124 1.4128 1.0944 1.4119 1.0941 1.4146 1.0957 1.4151 1.0955 1.095 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = -0.0001|-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 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 10 17 5 5 5 6 6 10 4 4 4 7 7 27 4 4 4 8 8 9 5 5 5 11 11 12 6 6 6 31 31 32 6 6 6 34 34 35 1 1 2 7 7 7 37 37 38 7 7 7 40 40 41 1 1 1 14 14 43 13 13 15 14 14 17 14 14 18 3 3 15 16 16 19 17 17 18 3 3 21 20 20 23 20 20 24 21 21 25 22 22 25 23 23 24 1 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 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 13 20 6 10 26 10 26 26 7 27 28 27 28 28 8 9 29 9 29 29 11 12 30 12 30 30 31 32 33 32 33 33 34 35 36 35 36 36 2 4 4 37 38 39 38 39 39 40 41 42 41 42 42 14 43 44 43 44 44 15 16 16 17 45 45 18 46 46 15 19 19 19 47 47 18 48 48 21 22 22 23 49 49 24 50 50 25 51 51 25 52 52 24 53 53 116.5368 121.2126 111.716 111.2653 110.1325 110.1084 106.3937 107.0034 116.1691 107.8171 108.509 107.9015 109.1829 106.8785 113.407 112.0178 104.4111 110.8886 107.9541 107.7192 113.1005 112.293 105.5551 110.894 107.3639 107.1883 111.1508 111.9288 110.0277 107.5783 108.2229 107.7867 111.3808 111.5839 110.3358 107.5354 107.6411 108.2054 122.614 110.962 126.4004 111.5327 111.5174 110.6378 107.7732 107.2305 107.9641 111.416 110.6619 111.5402 107.9083 107.9825 107.1496 111.2134 103.2428 107.7495 111.6477 111.7632 110.8439 120.0925 120.3865 119.5208 119.7255 120.7061 119.5614 120.1291 119.7635 120.1052 115.9078 122.7531 121.1822 120.6712 120.0304 119.2969 118.7668 120.5194 120.7102 122.9172 115.8499 121.0599 118.9741 120.455 120.5652 119.2871 118.9738 121.7386 120.6898 119.2422 120.0654 120.4644 119.4432 120.0923 119.5211 120.2248 120.2532 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 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 13 13 10 10 10 20 20 17 17 6 6 6 10 10 10 26 26 26 5 5 5 10 10 10 26 26 26 5 5 6 6 26 26 4 4 4 27 27 27 28 28 28 4 4 4 9 9 9 29 29 29 4 4 4 8 8 8 29 29 29 5 5 5 12 12 12 30 30 30 5 5 5 11 11 11 30 30 30 1 1 43 43 44 44 13 13 16 16 13 13 15 15 14 14 45 45 14 14 46 46 3 3 15 15 16 16 47 47 3 3 22 22 3 3 21 21 20 20 49 49 20 20 50 50 21 21 51 51 22 22 52 1 1 1 1 1 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 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 7 7 7 13 13 13 13 13 13 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 20 20 20 20 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 10 10 13 13 13 17 17 20 20 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 10 10 10 10 10 10 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 19 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 25 25 25 2 4 14 43 44 15 19 21 22 7 27 28 7 27 28 7 27 28 8 9 29 8 9 29 8 9 29 1 2 1 2 1 2 11 12 30 11 12 30 11 12 30 31 32 33 31 32 33 31 32 33 34 35 36 34 35 36 34 35 36 37 38 39 37 38 39 37 38 39 40 41 42 40 41 42 40 41 42 15 16 15 16 15 16 17 45 17 45 18 46 18 46 3 19 3 19 19 47 19 47 18 48 18 48 17 48 17 48 23 49 23 49 24 50 24 50 25 51 25 51 25 52 25 52 24 53 24 53 23 53 23 -0.8395 177.4967 96.1459 -143.9951 -26.6633 -147.924 36.5855 35.6675 -149.0726 153.3752 32.199 -83.2176 -83.1136 155.7103 40.2936 35.3688 -85.8074 158.776 58.8175 -174.7309 -58.4434 -65.3454 61.1062 177.3936 179.0398 -54.5085 61.7789 137.2291 -44.5121 -98.3478 79.911 16.8821 -164.8591 60.9843 -65.4521 178.0829 -177.8846 55.6791 -60.7859 -62.0718 171.4918 55.0268 62.2248 -58.0955 -177.9133 -64.8211 174.8586 55.0408 177.3974 57.0771 -62.7407 -68.7937 51.3948 171.7219 59.0121 179.2005 -60.4723 176.9366 -62.875 57.4522 -67.3751 53.1755 173.3577 59.8012 -179.6482 -59.466 176.5952 -62.8542 57.328 -53.1407 -173.2012 67.6124 179.2412 59.1807 -60.0057 62.3394 -57.7211 -176.9075 -84.0762 96.0717 161.1885 -18.6637 36.3927 -143.4595 179.4834 0.4455 -0.6631 -179.701 -179.4712 -0.016 0.6758 -179.869 -175.4261 0.1411 3.6229 179.1901 -0.1626 179.392 -179.616 -0.0614 175.628 -3.6893 0.3698 -178.9475 -0.3578 178.9582 -179.9156 -0.5997 175.6641 -3.4717 0.6445 -178.4913 -175.7985 3.9364 -0.4434 179.2915 -0.3048 -179.7236 178.8299 -0.5888 -0.1021 -179.9916 -179.8293 0.2811 -0.2268 -179.8953 179.1872 -0.4812 0.4331 -179.8985 -179.6781 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 312.2335999999998 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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 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 25 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 26 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 1 1.9084 -0.9558 1.1783 2.4380 -135.4431 -144.7621 -152.1036 -5.7497 -7.2006 0.4095 8.6598 -0.6591 -8.0007 -5.7497 -7.2006 0.4095 212.3039 -23.7537 3.9057 12.0576 4.3187 54.5643 59.9887 -1.7789 4.6341 21.5509 -14779.2810 -2133.8450 -924.5802 -11.0281 -133.6379 -15.2100 -19.9290 -22.3858 12.4145 -3043.0222 -2815.5885 -511.4348 105.4092 56.8897 -14.7742 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 312.2335999999998 AuxInfo=1/0/N:11,12,8,9,25,23,24,18,16,21,22,19,5,15,13,7,6,14,20,17,4,10,2,1,3/E:(1,2)(3,4)(6,7)(10,11)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.3,18.3,19.3,20.3,22.3,23.1/rA:53OO1OCCCCCCC3CCCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s6;s6;s1s2s4;s7;s7;s1;s13;s14;s14;s3s15;s16;s17s18;s3;s20;s20;s21;s22;s23s24;s4;s5;s5;s6;s7;s8;s8;s8;s9;s9;s9;s11;s11;s11;s12;s12;s12;s13;s13;s15;s16;s18;s19;s21;s22;s23;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3991437 0.0933490 0.0860943 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 289 289 289 289 289 MxSgAt= 53 MxSgA2= 53. 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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= 21321 NPrTT= 107562 LenC2= 17401 LenP2D= 52603. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 306 RedAO= T EigKep= 7.40D-04 NBF= 306 NBsUse= 306 1.00D-06 EigRej= -1.00D+00 NBFU= 306 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 288 288 289 289 289 MxSgAt= 53 MxSgA2= 53. 1 Closed 1 0 1 -1078.80508822436 -1078.89511482988 -0.090026605523 -1079.19179394035 -0.296679110465 -1077.53240091532 1.659393025026 -1079.15999533798 -1.627594422657 -1079.35218262532 -0.192187287343 -1079.35500051309 -0.002817887769 -1079.35552560569 -0.000525092596 -1079.35564583330 -0.000120227614 -1079.35584220639 -0.000196373095 -1079.35583994218 0.000002264217 -1079.35584356643 -0.000003624248 -1079.35584350786 0.000000058565 -1079.35584370954 -0.000000201679 -1079.35584371415 -0.000000004610 -1079.35584371454 -0.000000000390 -1079.35584371460 -0.000000000064 -1079.35584371461 -0.000000000005 -1079.35584371 18 1.075484715720e+03 -6.776064201658e+03 2.489997072228e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=1117933046. IVT= 305072 IEndB= 305072 NGot= 2818572288 MDV= 1715106311 LenX= 1715106311 LenY= 1715012234 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= 46971 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 7.50837269e-01 -3.76026389e-01 4.63574083e-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 8 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.002748317 0.000647375 0.020151751 -0.002161621 -0.010203130 -0.042268806 -0.002445456 0.039336833 0.007640687 -0.003948744 0.002617707 0.001985082 -0.000258776 0.003491512 -0.006405011 -0.001815957 -0.005643869 -0.004607629 0.002667873 -0.016279193 0.008813542 -0.005410922 -0.001318044 -0.001040156 0.001634457 0.000659654 0.003237028 -0.025185852 0.010934083 0.041859875 0.001705927 0.019638823 -0.010281439 0.001972075 0.011627165 0.003111798 0.024393401 -0.011006904 -0.018438992 -0.018280667 0.002377229 -0.006391943 0.002554549 0.013947873 -0.001945917 -0.001543541 -0.014868093 0.003138880 -0.013480420 -0.017993369 -0.002403455 0.001780801 -0.006014644 0.004147500 0.007049923 -0.012874767 0.010685415 -0.004262929 -0.001381028 0.002162665 0.004838590 -0.011949538 -0.021370412 0.005490965 0.012659286 0.015629184 0.002011612 -0.004709400 -0.007640845 0.007656148 0.004515292 0.004269494 0.015362178 -0.003058732 -0.002206537 0.004829939 0.000435189 0.002781398 -0.004292229 -0.000131457 0.006324187 -0.003876062 -0.003128067 -0.005918068 -0.002166809 0.006516319 0.005589297 -0.004227002 0.005513944 -0.000736899 0.004440796 -0.000404416 -0.005068515 -0.001913773 0.005808860 -0.004206371 -0.005443542 -0.003977749 0.003234890 0.003960759 -0.003412890 -0.005176603 0.005148465 -0.000276513 0.005689768 -0.004869801 -0.004394097 0.001038384 0.002868517 -0.008545294 0.002566371 -0.001786930 -0.004496810 -0.004983036 0.003656731 0.006484929 -0.002460278 -0.003912285 0.000463314 0.006776927 0.005127178 0.005617657 0.001442462 0.002426483 -0.006071461 -0.000636434 -0.003542211 -0.003933796 -0.003510271 -0.002587445 0.004337150 -0.005362839 -0.000013155 0.005357631 -0.002414137 -0.005247466 -0.003758892 -0.001581699 0.002212073 -0.004979121 0.002962093 0.006296154 0.002698680 0.000707461 -0.006858764 -0.001334507 -0.000486844 -0.004637617 0.002536561 0.003965771 0.001040809 -0.003414493 -0.005259200 0.004027551 0.002632055 0.004019360 0.006267703 -0.001294845 -0.001128934 0.042268806 0.009151182 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1079.38477712736 -1079.38482806849 -0.000050941124 -1079.38495978998 -0.000131721498 -1079.38495434053 0.000005449450 -1079.38496108426 -0.000006743728 -1079.38496110370 -0.000000019438 -1079.38496122330 -0.000000119604 -1079.38496123602 -0.000000012716 -1079.38496123643 -0.000000000405 -1079.38496123650 -0.000000000070 -1079.38496123643 0.000000000062 -1079.38496124 11 1.073797862867e+03 -6.775294542629e+03 2.490893677146e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=1117933046. IVT= 305072 IEndB= 305072 NGot= 2818572288 MDV= 1715106311 LenX= 1715106311 LenY= 1715012234 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= 46971 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.802707 -18.800269 -18.755085 -10.019841 -9.971938 -9.970693 -9.955813 -9.923673 -9.916447 -9.914572 -9.913885 -9.912872 -9.911780 -9.910679 -9.909959 -9.909125 -9.908561 -9.907824 -9.907772 -9.895872 -9.886951 -9.878649 -9.875468 -9.873447 -9.867693 -0.998247 -0.983728 -0.921958 -0.790920 -0.776720 -0.748356 -0.713114 -0.709245 -0.696976 -0.682530 -0.663152 -0.659057 -0.635194 -0.608569 -0.603180 -0.583632 -0.577339 -0.557738 -0.550009 -0.532417 -0.517671 -0.498027 -0.488108 -0.471787 -0.459749 -0.444252 -0.439623 -0.435469 -0.423393 -0.419016 -0.405153 -0.399503 -0.397527 -0.392559 -0.390403 -0.381937 -0.380518 -0.374944 -0.369337 -0.357426 -0.354920 -0.353810 -0.348271 -0.345504 -0.333756 -0.330701 -0.328636 -0.322149 -0.321356 -0.318407 -0.314195 -0.306311 -0.300042 -0.295307 -0.293518 -0.289958 -0.288475 -0.282336 -0.274243 -0.264616 -0.258477 -0.252469 -0.235094 -0.230927 -0.229074 -0.219936 -0.195193 -0.056898 -0.045016 -0.042695 -0.040391 -0.029243 0.057087 0.063296 0.080795 0.086666 0.092104 0.093164 0.100039 0.101631 0.107482 0.110730 0.116861 0.121559 0.125968 0.127625 0.129604 0.134478 0.137262 0.138510 0.140470 0.142984 0.147013 0.151715 0.153641 0.156258 0.159541 0.163311 0.167200 0.173748 0.180234 0.182234 0.184503 0.185079 0.195647 0.197217 0.201916 0.204064 0.210311 0.212090 0.216422 0.216932 0.221457 0.223899 0.231445 0.241126 0.241299 0.247326 0.251336 0.261486 0.264245 0.270823 0.276143 0.281321 0.283467 0.286733 0.289665 0.295041 0.300737 0.305155 0.308470 0.314486 0.320767 0.324932 0.328376 0.331809 0.339057 0.343041 0.346106 0.347659 0.350750 0.356262 0.361213 0.364980 0.370166 0.374474 0.377025 0.378408 0.385212 0.390361 0.393502 0.397448 0.402063 0.402593 0.410089 0.415499 0.420653 0.429289 0.430996 0.439199 0.442064 0.445605 0.450378 0.463725 0.472328 0.475639 0.480414 0.491197 0.492581 0.496114 0.503282 0.507559 0.519831 0.530389 0.534645 0.540400 0.552230 0.577702 0.579814 0.586798 0.594585 0.599609 0.609386 0.616037 0.627667 0.630696 0.636414 0.651808 0.667721 0.681631 0.695285 0.701094 0.708550 0.719226 0.744875 0.773466 0.778037 0.799653 0.822594 0.832199 0.849116 0.875253 0.882734 0.892342 0.900803 0.904425 0.917867 0.922124 0.941797 0.942768 0.951450 0.958283 0.961445 0.982714 0.988200 0.993927 1.000415 1.010299 1.033245 1.045765 1.054100 1.055097 1.065271 1.078786 1.085489 1.095793 1.099980 1.116436 1.120441 1.127533 1.140719 1.147793 1.159415 1.163875 1.170511 1.189936 1.191229 1.213410 1.222860 1.235564 1.256676 1.268832 1.276793 1.286422 1.314315 1.320103 1.371675 1.378892 1.387610 1.427625 1.461348 1.479857 1.505634 1.768268 1.798934 1.829096 22.276062 22.310621 22.421883 22.515480 22.523267 22.528378 22.543022 22.552279 22.569651 22.609378 22.624829 22.641530 22.644538 22.648793 22.656293 22.657949 22.676500 22.695364 22.699570 22.713437 22.762467 22.777364 41.539043 41.576651 41.593112 29.115389 29.115324 29.116490 15.956159 15.956474 15.957168 15.957513 15.955232 15.955746 15.954434 15.956234 15.956250 15.954722 15.954902 15.956622 15.954661 15.959788 15.956295 15.952963 15.959995 15.957425 15.956700 15.957232 15.956707 15.956787 2.479370 2.548767 2.808943 1.538126 1.547511 1.364091 1.546251 1.438471 1.674272 1.614406 1.694055 1.582907 1.566040 1.356205 1.339998 1.522963 1.634586 1.488057 1.493185 1.565237 1.442315 1.437651 1.350078 1.534525 1.117117 1.235223 1.392418 1.326808 1.303565 1.433927 1.485970 1.596716 1.275818 1.110193 1.310261 1.195851 1.195551 1.215733 1.035784 1.380061 1.268361 1.332969 1.374998 1.307012 1.324582 1.047332 1.229019 1.426217 1.368134 1.215569 1.280963 1.289062 1.672775 1.711524 1.261413 1.394057 1.284368 1.387404 1.313380 1.324598 1.380469 2.227512 1.337768 1.280539 1.353851 2.237876 1.700966 1.521234 1.464585 1.928363 1.748893 1.643022 2.084163 2.150129 1.245253 1.277889 1.385375 1.473992 1.208720 1.510636 1.107371 1.269845 1.096614 1.344149 1.269955 1.146958 1.221932 1.211706 1.166265 1.336046 1.165015 1.361448 1.280804 1.183822 1.302161 1.169793 1.126044 1.247482 1.145424 1.215801 1.394541 1.262947 1.449801 1.157430 1.815375 1.373567 1.323908 1.458679 1.279884 1.383875 1.215087 1.032866 1.528228 1.317147 1.279961 1.320499 1.297968 1.417101 1.263840 1.380140 1.323867 1.470159 1.552278 1.503474 1.399066 1.474099 1.589651 1.651265 1.393032 1.655038 1.546226 1.698934 1.425889 1.680278 1.484795 1.624499 1.655601 1.626339 1.910416 1.480145 1.439993 1.764842 1.574814 1.757710 1.634263 1.784083 1.780634 1.648932 1.785478 1.783293 1.959462 1.840299 1.819093 1.821140 1.832313 2.068479 2.112139 1.946161 1.983437 2.196738 2.531953 1.958633 2.223444 2.228313 1.881554 1.855394 2.225820 2.071842 2.147017 2.119921 1.802836 2.199980 2.153481 2.093064 2.118796 2.139105 2.055645 2.002218 2.088107 2.193383 2.049206 1.996656 2.246908 3.271779 2.391965 2.655738 1.817325 2.018087 2.061079 1.994367 2.181942 2.155957 2.924606 2.329888 2.273389 2.484183 2.471560 2.464559 2.780581 2.501308 2.829630 2.701927 2.829525 2.852398 2.858345 2.981826 2.889173 2.755307 2.932833 2.855934 2.956243 2.909506 2.903804 3.065082 3.028920 2.890668 2.938788 2.943168 2.945348 3.037727 2.905828 2.837541 2.817805 2.739675 2.839028 2.821610 2.656122 2.732872 2.685864 2.671672 2.721558 2.662596 2.595334 2.704925 2.648196 2.662064 2.789264 2.791159 2.850677 2.665523 2.808615 2.707622 2.736545 2.804824 2.775236 2.780282 2.811125 2.819433 2.865680 2.953907 2.993606 2.898222 3.112905 5.116881 5.446240 5.461881 57.407478 57.407810 57.409612 57.406888 57.412248 57.408960 57.407229 57.406122 57.406153 57.398159 57.392833 57.396624 57.398289 57.392879 57.394270 57.394730 57.386201 57.373818 57.395531 57.393278 57.381464 57.383322 105.846392 105.840132 105.837613 1.073797862867D+03 PT62905.100S 2017-08-31T08:34:37.000+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 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 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 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 1.13235 0.85923 0.94918 0.89642 1.01752 1.23756 1.19307 0.15317 0.42744 0.37343 1.13246 0.85918 0.97107 0.85325 1.27131 1.04648 1.08710 0.41358 0.37448 0.21294 1.13213 0.85954 0.93224 0.88622 1.01169 1.17337 1.31800 0.16184 0.34705 0.46116 1.17426 0.81398 0.72274 0.61402 0.88787 0.87360 0.89074 0.03846 0.01156 0.10462 1.17428 0.81413 0.72325 0.64443 0.88648 0.84995 0.93018 0.16220 0.08207 0.26457 1.17432 0.81410 0.72409 0.56850 0.86258 0.86445 0.89139 0.06282 0.01759 0.09363 1.17431 0.81413 0.72499 0.54404 0.86751 0.89441 0.85946 0.03769 0.12782 -0.01695 1.17420 0.81429 0.72433 0.69242 0.90349 0.92556 0.89911 0.20072 0.24224 0.15535 1.17422 0.81426 0.72526 0.69477 0.91847 0.88508 0.91935 0.21196 0.16016 0.23058 1.17457 0.81372 0.80681 0.25453 0.82762 0.74027 0.89606 0.05466 0.15996 0.05492 1.17420 0.81422 0.72459 0.70696 0.90695 0.92485 0.90141 0.20963 0.21128 0.18464 1.17422 0.81429 0.72559 0.69124 0.91091 0.92767 0.88472 0.21288 0.24482 0.15919 1.17426 0.81407 0.74027 0.69485 0.82335 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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 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5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 25 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 26 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 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 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 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 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 1.13246 0.85918 0.95301 0.91575 1.12663 1.07905 1.19236 0.35018 0.26447 0.39169 1.13251 0.85915 0.97214 0.86361 1.14453 1.18815 1.04896 0.38388 0.42188 0.24196 1.13227 0.85941 0.93948 0.90877 1.04418 1.15605 1.24925 0.24406 0.34029 0.43540 1.17431 0.81398 0.72347 0.61723 0.84394 0.87300 0.91413 0.02911 0.02789 0.11470 1.17431 0.81417 0.72131 0.66749 0.90337 0.83712 0.91235 0.16681 0.09599 0.18609 1.17439 0.81410 0.72533 0.57596 0.84244 0.87209 0.87467 0.11237 0.04535 0.04046 1.17436 0.81414 0.72291 0.56749 0.85203 0.89709 0.84884 0.01902 0.12792 0.02441 1.17424 0.81432 0.72288 0.70299 0.92173 0.92313 0.86538 0.21391 0.24198 0.13729 1.17426 0.81429 0.72419 0.70219 0.91802 0.86698 0.91923 0.21876 0.13844 0.23954 1.17470 0.81375 0.80834 0.28580 0.81549 0.77753 0.82239 0.10633 0.08036 0.07915 1.17425 0.81432 0.72364 0.70632 0.86979 0.91435 0.92277 0.13948 0.20004 0.22557 1.17427 0.81433 0.72519 0.69078 0.90917 0.91496 0.87486 0.22116 0.23568 0.15216 1.17439 0.81405 0.74030 0.72639 0.79411 0.85331 0.95104 0.07574 0.16382 0.20519 1.17439 0.81401 0.75906 0.36690 0.87394 0.85362 0.86124 -0.11242 -0.02908 -0.08421 1.17433 0.81395 0.74848 0.59687 0.88829 0.85982 0.88365 0.13066 0.19337 0.24062 1.17438 0.81407 0.75108 0.56065 0.89347 0.86378 0.85744 0.13302 0.22710 0.15586 1.17446 0.81397 0.77436 0.32390 0.90696 0.76734 0.85638 -0.05213 0.05274 0.03523 1.17441 0.81413 0.75506 0.52725 0.89051 0.84497 0.86906 0.03059 0.12414 0.17291 1.17434 0.81409 0.74973 0.54233 0.91958 0.86155 0.84826 0.19047 0.15523 0.12037 1.17447 0.81404 0.77615 0.31653 0.74283 0.96229 0.82117 -0.03372 -0.11937 0.19823 1.17434 0.81413 0.75048 0.52160 0.91074 0.93039 0.78951 0.05763 0.17580 0.23994 1.17436 0.81411 0.75107 0.54907 0.92298 0.91690 0.78498 0.08840 0.14416 0.23946 1.17443 0.81415 0.75647 0.52305 0.90953 0.93082 0.75932 0.04885 0.05075 0.23715 1.17443 0.81417 0.75761 0.51535 0.90494 0.93849 0.75695 -0.01156 0.11130 0.23218 1.17440 0.81420 0.75356 0.53036 0.93002 0.90405 0.77409 0.14827 -0.02104 0.24463 0.51379 0.25121 0.51419 0.29457 0.51219 0.24473 0.51647 0.27693 0.51713 0.28901 0.50916 0.24927 0.51331 0.25346 0.51074 0.28682 0.51134 0.26751 0.51098 0.27059 0.51085 0.27838 0.51146 0.26449 0.51077 0.26624 0.51123 0.28348 0.51165 0.27845 0.51101 0.27443 0.51168 0.27945 0.51518 0.26262 0.50756 0.25025 0.50716 0.19759 0.51539 0.24726 0.51555 0.25610 0.51230 0.21699 0.51278 0.22120 0.51148 0.23080 0.51561 0.25658 0.51561 0.25492 0.51548 0.25466 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 O O O C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.264783 -0.256761 -0.309157 -0.131754 -0.479022 -0.077155 -0.048197 -0.717836 -0.715895 0.236145 -0.690533 -0.712555 -0.498337 0.522544 -0.530041 -0.430837 0.346784 -0.203025 -0.375946 0.347394 -0.364547 -0.385515 -0.204531 -0.193866 -0.252540 0.235001 0.191239 0.243075 0.206605 0.193865 0.241575 0.233228 0.202445 0.221148 0.218428 0.210771 0.224054 0.222988 0.205285 0.209896 0.214559 0.208871 0.222208 0.242194 0.295248 0.237349 0.228349 0.270712 0.266021 0.257719 0.227809 0.229467 0.229857 0.00000 2.88240262e-01 -4.19269074e-01 6.94715139e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.7326 -1.0657 1.7658 2.1887 -129.6168 -138.3826 -156.0660 -0.4935 -2.4845 -0.8003 11.7384 2.9726 -14.7109 -0.4935 -2.4845 -0.8003 156.3817 14.2489 43.2177 49.0752 18.9738 -6.7958 37.9736 -9.5240 10.8045 -9.7029 -12479.2264 -2444.9954 -1465.2851 -156.0222 312.7091 -118.3001 -17.4805 624.7424 15.4924 -2554.7381 -2599.1505 -632.3625 -2.4228 176.9464 -105.4584 0 -1079.3849612 4.39E-9 1.774E-5 8.7271784,2.2100299,-10.9372083,-0.3669173,-1.8471303,-0.5949884 C01 [X(C22H28O3)] 0.2882403 -0.4192691 0.6947151 @ -0.000022111 0.000014762 0.000022236 0.000009668 0.000018007 -0.000001736 -0.000026558 0.000006873 0.000007811 0.000003529 -0.000001620 0.000000840 -0.000016451 0.000029095 -0.000004148 -0.000002794 0.000029041 0.000012399 0.000002688 -0.000031783 0.000010476 0.000051990 0.000002136 0.000005782 0.000008314 -0.000020099 0.000023910 0.000012047 -0.000019714 -0.000010991 -0.000025741 0.000004573 -0.000018466 0.000007304 0.000010861 0.000005402 0.000046120 -0.000023562 -0.000037878 -0.000024705 -0.000068807 0.000091172 0.000019717 0.000002688 -0.000002652 -0.000019747 0.000034065 -0.000031845 -0.000044024 0.000015712 -0.000028150 0.000006663 0.000021100 -0.000004806 -0.000002035 -0.000020678 0.000033169 0.000055826 0.000031846 -0.000008665 0.000014261 -0.000013097 -0.000014567 -0.000014115 -0.000028338 -0.000001696 -0.000012845 -0.000005565 0.000003583 0.000009132 -0.000013908 -0.000011485 -0.000016453 0.000004301 0.000002714 -0.000004036 -0.000001389 -0.000002000 0.000008654 0.000005798 -0.000005597 0.000010042 -0.000008273 -0.000005840 -0.000008059 0.000008766 0.000012372 0.000011789 -0.000001441 -0.000012822 -0.000014868 -0.000014654 -0.000013464 0.000000350 -0.000010266 0.000003857 -0.000000434 -0.000006686 0.000005596 -0.000005296 -0.000005262 -0.000004899 0.000003486 0.000002632 -0.000011162 -0.000004778 0.000003016 0.000009265 -0.000013443 0.000020602 0.000006600 -0.000015244 0.000000883 -0.000019629 0.000000059 0.000006967 -0.000003644 0.000004787 0.000010028 -0.000009443 -0.000002315 0.000005267 -0.000005991 0.000002370 0.000012701 0.000001462 0.000010198 -0.000013681 0.000012731 -0.000016776 0.000006675 0.000022521 0.000013401 0.000005064 -0.000009986 0.000007068 0.000004870 0.000011341 -0.000004887 -0.000000253 0.000004497 0.000001626 0.000004677 -0.000010193 -0.000003505 0.000000780 0.000004674 0.000001329 0.000001218 -0.000007103 0.000002473 -0.000002354 -0.000000780 -0.000003185 -0.000005173 -0.000007841 -0.000000486 -0.000008399 -0.000006929 312.2335999999998 AuxInfo=1/0/N:11,12,8,9,25,23,24,18,16,21,22,19,5,15,13,7,6,14,20,17,4,10,2,1,3/E:(1,2)(3,4)(6,7)(10,11)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.3,18.3,19.3,20.3,22.3,23.1/rA:53OO1OCCCCCCC3CCCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s6;s6;s1s2s4;s7;s7;s1;s13;s14;s14;s3s15;s16;s17s18;s3;s20;s20;s21;s22;s23s24;s4;s5;s5;s6;s7;s8;s8;s8;s9;s9;s9;s11;s11;s11;s12;s12;s12;s13;s13;s15;s16;s18;s19;s21;s22;s23;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2151 CBGUSER 000156965 EM64L-G09RevD.01 31-Aug-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 153 C1[X(C22H28O3)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 312.2335999999998 0 1 AuxInfo=1/0/N:11,12,8,9,25,23,24,18,16,21,22,19,5,15,13,7,6,14,20,17,4,10,2,1,3/E:(1,2)(3,4)(6,7)(10,11)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.3,18.3,19.3,20.3,22.3,23.1/rA:53OO1OCCCCCCC3CCCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s6;s6;s1s2s4;s7;s7;s1;s13;s14;s14;s3s15;s16;s17s18;s3;s20;s20;s21;s22;s23s24;s4;s5;s5;s6;s7;s8;s8;s8;s9;s9;s9;s11;s11;s11;s12;s12;s12;s13;s13;s15;s16;s18;s19;s21;s22;s23;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-11990.inp" -scrdir="/scratch/" chk=000156965-Freq.chk nprocshared=12 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 000156965 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 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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 0 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000304 0.000078 0.076324 0.023774 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.544821e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2131.2179491167 306 712 306 92 92 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 53 53 53 1.00e+00 60 F C22H28O3 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 0 312.2335999999998 AuxInfo=1/0/N:11,12,8,9,25,23,24,18,16,21,22,19,5,15,13,7,6,14,20,17,4,10,2,1,3/E:(1,2)(3,4)(6,7)(10,11)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.3,18.3,19.3,20.3,22.3,23.1/rA:53OO1OCCCCCCC3CCCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s6;s6;s1s2s4;s7;s7;s1;s13;s14;s14;s3s15;s16;s17s18;s3;s20;s20;s21;s22;s23s24;s4;s5;s5;s6;s7;s8;s8;s8;s9;s9;s9;s11;s11;s11;s12;s12;s12;s13;s13;s15;s16;s18;s19;s21;s22;s23;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3991437 0.0933490 0.0860943 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= 21321 NPrTT= 107562 LenC2= 17401 LenP2D= 52603. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 306 RedAO= T EigKep= 7.40D-04 NBF= 306 NBsUse= 306 1.00D-06 EigRej= -1.00D+00 NBFU= 306 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= 290 291 292 292 292 MxSgAt= 53 MxSgA2= 53. 1 Closed 1 0 1 -1078.86755163620 -1078.91521336454 -0.047661728335 -1079.18452464944 -0.269311284904 -1078.04855885355 1.135965795893 -1079.27402475775 -1.225465904197 -1079.37541852597 -0.101393768226 -1079.38356742716 -0.008148901189 -1079.38453926737 -0.000971840210 -1079.38466766419 -0.000128396823 -1079.38487443079 -0.000206766593 -1079.38487317380 0.000001256988 -1079.38487514581 -0.000001972012 -1079.38487534849 -0.000000202678 -1079.38487542531 -0.000000076817 -1079.38487543159 -0.000000006280 -1079.38487543191 -0.000000000320 -1079.38487543199 -0.000000000081 -1079.38487543202 -0.000000000038 -1079.38487543 18 1.073798497683e+03 -6.775295123677e+03 2.490893801445e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=1117933558. IVT= 305584 IEndB= 305584 NGot= 2818572288 MDV= 1715105799 LenX= 1715105799 LenY= 1715011722 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= 46971 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= 53. Will process 54 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=111 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= 2818571448 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=1117643535. 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= 46971 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 162 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 159 vectors produced by pass 0 Test12= 1.97D-14 1.00D-09 XBig12= 4.73D+02 1.10D+01. AX will form 159 AO Fock derivatives at one time. 159 vectors produced by pass 1 Test12= 1.97D-14 1.00D-09 XBig12= 1.23D+02 1.93D+00. 159 vectors produced by pass 2 Test12= 1.97D-14 1.00D-09 XBig12= 4.27D-01 5.82D-02. 159 vectors produced by pass 3 Test12= 1.97D-14 1.00D-09 XBig12= 1.20D-04 7.99D-04. 86 vectors produced by pass 4 Test12= 1.97D-14 1.00D-09 XBig12= 2.18D-08 1.97D-05. 5 vectors produced by pass 5 Test12= 1.97D-14 1.00D-09 XBig12= 2.50D-12 1.35D-07. 3 vectors produced by pass 6 Test12= 1.97D-14 1.00D-09 XBig12= 9.86D-16 2.65D-09. InvSVY: IOpt=1 It= 1 EMax= 3.55D-14 Solved reduced A of dimension 730 with 162 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 249.67 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 328.228 24.428 237.787 3.657 -15.672 183.002 506.647 43.882 439.849 1.603 -56.828 342.312 (Enter /mnt/data/applications/G09/g09/l716.exe) PT5818.700S 2017-08-31T08:42:48.000+02:00 -18.80271 -18.80026 -18.75508 -10.01983 -9.97194 -9.97069 -9.95581 -9.92368 -9.91644 -9.91457 -9.91388 -9.91287 -9.91177 -9.91067 -9.90997 -9.90912 -9.90856 -9.90782 -9.90777 -9.89586 -9.88695 -9.87864 -9.87546 -9.87344 -9.86768 -0.99824 -0.98373 -0.92195 -0.79090 -0.77672 -0.74836 -0.71311 -0.70924 -0.69698 -0.68253 -0.66315 -0.65906 -0.63519 -0.60856 -0.60318 -0.58363 -0.57734 -0.55774 -0.55001 -0.53241 -0.51767 -0.49802 -0.48810 -0.47179 -0.45974 -0.44425 -0.43962 -0.43547 -0.42339 -0.41902 -0.40515 -0.39950 -0.39752 -0.39256 -0.39041 -0.38193 -0.38051 -0.37494 -0.36933 -0.35742 -0.35492 -0.35381 -0.34827 -0.34550 -0.33375 -0.33070 -0.32864 -0.32215 -0.32136 -0.31841 -0.31420 -0.30631 -0.30004 -0.29531 -0.29352 -0.28996 -0.28847 -0.28233 -0.27425 -0.26462 -0.25848 -0.25247 -0.23510 -0.23093 -0.22908 -0.21993 -0.19520 -0.05690 -0.04502 -0.04269 -0.04039 -0.02925 0.05709 0.06331 0.08081 0.08668 0.09211 0.09317 0.10004 0.10165 0.10749 0.11073 0.11686 0.12156 0.12597 0.12762 0.12961 0.13448 0.13727 0.13851 0.14047 0.14299 0.14701 0.15172 0.15365 0.15627 0.15955 0.16332 0.16721 0.17376 0.18024 0.18224 0.18451 0.18508 0.19565 0.19723 0.20192 0.20406 0.21032 0.21209 0.21643 0.21694 0.22147 0.22390 0.23145 0.24113 0.24130 0.24734 0.25133 0.26150 0.26425 0.27084 0.27614 0.28132 0.28350 0.28675 0.28969 0.29505 0.30075 0.30515 0.30846 0.31450 0.32077 0.32494 0.32838 0.33183 0.33907 0.34305 0.34610 0.34767 0.35076 0.35626 0.36122 0.36498 0.37022 0.37448 0.37706 0.37845 0.38525 0.39037 0.39351 0.39750 0.40209 0.40263 0.41014 0.41553 0.42066 0.42933 0.43100 0.43919 0.44207 0.44562 0.45040 0.46375 0.47230 0.47565 0.48043 0.49121 0.49259 0.49611 0.50330 0.50757 0.51985 0.53041 0.53464 0.54040 0.55225 0.57773 0.57983 0.58680 0.59460 0.59962 0.60938 0.61604 0.62766 0.63069 0.63638 0.65178 0.66774 0.68163 0.69528 0.70112 0.70855 0.71922 0.74490 0.77347 0.77804 0.79967 0.82262 0.83228 0.84913 0.87523 0.88274 0.89236 0.90080 0.90444 0.91787 0.92214 0.94180 0.94277 0.95146 0.95829 0.96146 0.98273 0.98820 0.99392 1.00042 1.01030 1.03323 1.04578 1.05409 1.05511 1.06528 1.07879 1.08550 1.09578 1.09999 1.11645 1.12045 1.12753 1.14072 1.14779 1.15941 1.16388 1.17052 1.18993 1.19123 1.21341 1.22287 1.23557 1.25668 1.26883 1.27680 1.28643 1.31432 1.32009 1.37166 1.37892 1.38760 1.42765 1.46135 1.47985 1.50563 1.76832 1.79893 1.82909 22.27607 22.31062 22.42189 22.51548 22.52328 22.52838 22.54302 22.55228 22.56966 22.60938 22.62483 22.64154 22.64455 22.64880 22.65630 22.65796 22.67651 22.69537 22.69957 22.71344 22.76247 22.77737 41.53905 41.57665 41.59312 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 O O O C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.264805 -0.256866 -0.309144 -0.132238 -0.479118 -0.076752 -0.047736 -0.717799 -0.715960 0.236535 -0.690597 -0.712581 -0.498311 0.522494 -0.530025 -0.430966 0.346794 -0.203020 -0.375892 0.347345 -0.364433 -0.385520 -0.204505 -0.193894 -0.252544 0.235079 0.191250 0.243090 0.206534 0.193788 0.241527 0.233191 0.202423 0.221158 0.218424 0.210748 0.223996 0.222962 0.205267 0.209871 0.214517 0.208827 0.222176 0.242210 0.295308 0.237335 0.228334 0.270698 0.266002 0.257706 0.227791 0.229470 0.229860 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 O O O C C C C C C C C C C C C C C C C C C C C C C -0.264805 -0.256866 -0.309144 0.102840 -0.044778 0.129782 0.146052 -0.040659 -0.065630 0.236535 -0.038371 -0.079367 -0.033926 0.522494 -0.234717 -0.193632 0.346794 0.025314 -0.105194 0.347345 -0.098431 -0.127814 0.023286 0.035576 -0.022684 0.00000 2.08492154e-01 -4.34121136e-01 7.14066541e-01 3.28228286e+02 2.44282573e+01 2.37787315e+02 3.65692914e+00 -1.56720140e+01 1.83002466e+02 -20.3494 -15.8643 -5.1233 -1.8830 -0.0007 -0.0004 0.0005 7.6709 15.9079 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -19.3598 -8.0949 15.7573 18.1610 33.4366 41.1882 50.9074 65.5154 88.0737 88.7553 124.7771 133.9385 169.9350 183.2298 201.7823 205.7921 216.1268 219.0961 226.8875 233.1137 245.8857 247.0345 279.5893 292.3689 332.4054 352.6929 358.4769 370.3261 386.8343 408.7472 411.0198 443.6202 449.2406 480.8661 489.1990 518.9629 544.5786 566.9588 590.0208 613.5726 640.0354 648.1708 690.6237 700.9447 713.9807 730.2143 764.1171 780.8153 787.7586 794.7716 811.7321 815.3882 835.3156 864.7267 899.7823 903.0775 912.2016 919.1471 921.0166 928.4702 938.0752 950.8308 952.6287 961.6513 966.6959 966.9283 977.7931 986.3223 986.4390 987.7658 997.3273 1019.9428 1021.0308 1077.6331 1079.7333 1088.6046 1095.6650 1101.4485 1128.1462 1134.6365 1149.2030 1167.1985 1172.4967 1180.6543 1182.5589 1192.3305 1200.9951 1232.3619 1235.4999 1247.8300 1249.8790 1278.0581 1301.2382 1310.0604 1311.3782 1323.1707 1330.9197 1343.2206 1356.8236 1374.3622 1377.1442 1380.2636 1384.3922 1390.4971 1395.0346 1401.2767 1437.9978 1446.1337 1460.1523 1461.7072 1462.9130 1465.5835 1469.6372 1472.3245 1474.4140 1476.5576 1480.1536 1482.4792 1488.5410 1491.7214 1587.9896 1595.9072 1603.2518 1621.0513 1625.1619 2953.9728 2962.1058 2966.4047 2972.7965 2974.7363 2977.7603 2983.4156 3022.0928 3033.9787 3041.6757 3058.3992 3063.6442 3067.4602 3068.1813 3072.8740 3075.2391 3075.7565 3085.4213 3109.9402 3129.5942 3130.1735 3139.4108 3148.1644 3156.0439 3161.8385 3164.5830 3167.8440 3174.2422 2.8263 3.8657 4.6224 5.3729 4.7255 4.3797 3.7394 3.1687 4.5031 3.0578 3.8732 4.4841 3.6334 5.1206 1.2356 1.2586 2.0530 2.2724 2.9890 1.6916 3.1913 1.0911 4.3847 4.2148 4.5034 2.3784 2.2335 3.8693 1.9696 2.7341 2.9250 3.0003 2.9032 3.3113 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