Gaussian 09 GINC-KIMIK2020 CBGUSER 000241286 EM64L-G09RevD.01 19-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 224.1699999999999 0 1 AuxInfo=1/0/N:18,16,17,15,14,12,9,8,7,5,3,4,11,13,10,6,2,1/rA:50OOCCCCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s1s2s4;s5;s7;s8;s1;s10;s9;s2s11;s12;s14;s10;s15;s17;s3;s3;s4;s4;s5;s5;s6;s7;s7;s8;s8;s9;s9;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s16;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-31632.inp" -scrdir="/scratch/" chk=000241286.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000241286 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 16 16 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 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 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 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 (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 1 1 2 2 3 3 3 3 4 4 4 5 5 5 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 6 10 6 13 4 5 19 20 6 21 22 7 23 24 25 8 26 27 9 28 29 12 30 31 11 16 32 13 33 34 14 35 36 37 38 15 39 40 17 41 42 43 44 45 18 46 47 48 49 50 1.4351 1.4547 1.4397 1.4416 1.5303 1.5349 1.1079 1.1079 1.5253 1.1124 1.1123 1.5346 1.1074 1.1074 1.1058 1.5347 1.1071 1.1071 1.5347 1.1071 1.1072 1.5347 1.1071 1.1071 1.5366 1.5208 1.1127 1.5291 1.1027 1.1099 1.5347 1.1071 1.1071 1.105 1.1036 1.5345 1.1071 1.107 1.5352 1.1069 1.1069 1.0992 1.0938 1.0981 1.5272 1.1076 1.1076 1.0956 1.0959 1.0959 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 6 4 4 4 5 5 19 3 3 3 6 6 21 3 3 3 7 7 23 1 1 1 2 2 4 5 5 5 8 8 26 7 7 7 9 9 28 8 8 8 12 12 30 1 1 1 11 11 16 10 10 10 13 13 33 9 9 9 14 14 35 2 2 2 11 11 37 12 12 12 15 15 39 14 14 14 17 17 41 10 10 10 43 43 44 15 15 15 18 18 46 17 17 17 48 48 49 1 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 10 13 5 19 20 19 20 20 6 21 22 21 22 22 7 23 24 23 24 24 2 4 25 4 25 25 8 26 27 26 27 27 9 28 29 28 29 29 12 30 31 30 31 31 11 16 32 16 32 32 13 33 34 33 34 34 14 35 36 35 36 36 11 37 38 37 38 38 15 39 40 39 40 40 17 41 42 41 42 42 43 44 45 44 45 45 18 46 47 46 47 47 48 49 50 49 50 50 114.705 114.2013 111.1231 109.9438 109.928 109.7622 109.7612 106.2025 112.169 110.8649 110.8995 108.7225 108.6845 105.2322 111.3796 109.8677 109.8627 109.9048 109.9002 105.774 109.4423 105.6536 109.6132 105.3888 109.4067 117.0703 111.3862 109.8968 109.8921 109.848 109.846 105.8214 111.437 109.8737 109.8711 109.8672 109.866 105.7704 111.4295 109.8737 109.8724 109.8614 109.8596 105.79 108.8263 103.7335 107.5102 113.3592 111.1809 111.7633 109.5849 111.1148 109.2019 111.3117 109.1275 106.4176 111.4504 109.8727 109.8746 109.8584 109.859 105.7693 110.1379 102.2595 108.8942 112.5674 112.5412 109.913 111.4372 109.8575 109.8584 109.8713 109.8719 105.7897 111.4993 109.9563 109.9569 109.783 109.7837 105.6988 111.0203 111.8925 110.798 108.2767 106.2133 108.426 111.7206 109.8525 109.8531 109.7064 109.7072 105.831 111.1921 111.6025 111.6012 107.4281 107.428 107.3605 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 10 10 6 6 6 13 13 13 6 6 6 5 5 5 19 19 19 20 20 20 4 4 4 19 19 19 20 20 20 3 3 3 21 21 21 22 22 22 3 3 3 23 23 23 24 24 24 5 5 5 26 26 26 27 27 27 7 7 7 28 28 28 29 29 29 8 8 8 30 30 30 31 31 31 1 1 1 16 16 16 32 32 32 1 1 1 11 11 11 32 32 32 10 10 10 33 33 33 34 34 34 9 9 9 35 35 35 36 36 36 12 12 12 39 39 39 40 40 40 14 14 14 41 41 41 42 42 42 15 15 15 46 46 46 47 47 47 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 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 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 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 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 17 17 17 17 17 17 17 17 17 6 6 6 10 10 10 6 6 6 13 13 13 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 12 12 12 11 11 11 11 11 11 11 11 11 16 16 16 16 16 16 16 16 16 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 2 4 25 11 16 32 1 4 25 11 37 38 6 21 22 6 21 22 6 21 22 7 23 24 7 23 24 7 23 24 1 2 25 1 2 25 1 2 25 8 26 27 8 26 27 8 26 27 9 28 29 9 28 29 9 28 29 12 30 31 12 30 31 12 30 31 14 35 36 14 35 36 14 35 36 13 33 34 13 33 34 13 33 34 43 44 45 43 44 45 43 44 45 2 37 38 2 37 38 2 37 38 15 39 40 15 39 40 15 39 40 17 41 42 17 41 42 17 41 42 18 46 47 18 46 47 18 46 47 48 49 50 48 49 50 48 49 50 57.7124 170.7395 -62.2777 -56.8246 -177.7924 63.6961 -57.0507 -170.2501 63.0659 56.4182 176.2845 -67.4352 179.966 58.2142 -58.3064 -58.3131 179.9351 63.4145 58.2572 -63.4947 179.9848 179.9808 57.9603 -58.008 58.154 -63.8664 -179.8348 -58.2131 179.7664 63.7981 123.3526 -120.8203 1.0293 -113.6786 2.1485 123.9981 0.3667 116.1939 -121.9566 -179.991 -58.018 58.0417 -57.992 63.9811 -179.9593 58.0195 179.9925 -63.9478 179.9987 57.9832 -57.989 57.9974 -64.0181 -179.9904 -58.0073 179.9772 64.0049 179.992 -58.0048 57.992 -57.9887 64.0144 -179.9887 57.9769 179.98 -64.0232 179.9879 -57.9993 57.9731 57.9777 179.9904 -64.0371 -58.0046 64.0081 179.9806 52.8073 176.2371 -66.6776 167.6715 -68.8987 48.1866 -65.4235 58.0063 175.0917 56.1663 177.2635 -61.6039 -61.6999 59.3973 -179.4701 171.7018 -67.201 53.9316 -53.2124 -166.6228 68.4987 -176.5262 70.0634 -54.8151 66.3181 -47.0924 -171.9708 179.9957 57.9859 -57.9931 57.9747 -64.0351 179.9859 -57.9805 -179.9903 64.0307 179.9988 -57.9934 57.9898 -57.9994 64.0085 179.9916 57.9954 -179.9968 -64.0136 179.9917 58.004 -58.019 57.884 -64.1038 179.8732 -57.8992 -179.887 64.09 179.971 60.0353 -60.0942 -57.9571 -177.8929 61.9776 57.898 -62.0378 177.8327 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 296 300 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 50 50 50 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= 14878 NPrTT= 72864 LenC2= 10549 LenP2D= 32590. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 244 RedAO= T EigKep= 1.15D-03 NBF= 244 NBsUse= 244 1.00D-06 EigRej= -1.00D+00 NBFU= 244 Using GEDIIS/GDIIS optimizer. local minimum Step number 18 out of a maximum of 296 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00108 0.00207 0.00286 0.00301 0.00307 0.00308 0.00311 0.00321 0.00342 0.00385 0.00407 0.00591 0.00638 0.01176 0.01895 0.03402 0.03403 0.03407 0.03409 0.03411 0.03428 0.03456 0.03474 0.03497 0.03597 0.03846 0.04275 0.04503 0.04767 0.04768 0.04768 0.04770 0.04772 0.04786 0.04806 0.04825 0.04832 0.04920 0.05102 0.05211 0.05480 0.05563 0.05628 0.05731 0.05812 0.06155 0.06539 0.07791 0.08088 0.08365 0.08379 0.08411 0.08429 0.08435 0.08438 0.08444 0.08448 0.08452 0.08548 0.08927 0.10231 0.11459 0.12199 0.12228 0.12253 0.12261 0.12285 0.12286 0.12293 0.12308 0.12310 0.12323 0.12429 0.15176 0.15531 0.15662 0.15932 0.15947 0.16003 0.16040 0.16134 0.19519 0.20441 0.21267 0.21829 0.21896 0.21906 0.21909 0.21911 0.21914 0.22042 0.22151 0.23548 0.24536 0.26113 0.28802 0.28949 0.28987 0.28994 0.28996 0.29009 0.29066 0.29182 0.29570 0.29753 0.30385 0.31025 0.31473 0.32321 0.32384 0.32460 0.32728 0.32796 0.32853 0.32859 0.32865 0.32883 0.32883 0.32897 0.32906 0.32907 0.32909 0.32912 0.32913 0.32913 0.32916 0.32925 0.32931 0.32946 0.33021 0.33141 0.33326 0.33391 0.33737 0.33910 0.33983 0.34138 0.34180 0.34416 0.35383 0.35803 0.36116 0.38428 0.38867 RFO step: Lambda=-2.33700031D-08. 1 2 3 0.00420626 0.00001038 0.00000000 0.00000551 0.00000002 0.00000002 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 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 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 2.76706 2.81430 2.77217 2.79013 2.91824 2.91886 2.09898 2.09134 2.87841 2.09027 2.09099 2.92001 2.09858 2.09763 2.11734 2.92000 2.09835 2.09783 2.92039 2.09834 2.09802 2.92017 2.09830 2.09822 2.91961 2.88662 2.10949 2.91297 2.09368 2.08924 2.92067 2.09811 2.09827 2.08188 2.10540 2.92029 2.09833 2.09835 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-0.00010 0.00005 0.00009 -0.00016 -0.00001 0.00003 -0.00008 0.00008 0.00012 -0.00011 -0.00019 -0.00013 -0.00010 -0.00018 -0.00011 -0.00016 -0.00024 -0.00017 -0.00013 -0.00022 -0.00019 -0.00027 -0.00035 -0.00032 -0.00026 -0.00035 -0.00031 -0.00050 -0.00043 -0.00037 -0.00038 -0.00031 -0.00025 -0.00036 -0.00028 -0.00023 0.00074 0.00070 0.00071 0.00060 0.00057 0.00057 0.00057 0.00053 0.00054 -0.00020 -0.00019 -0.00017 -0.00016 -0.00015 -0.00012 -0.00013 -0.00012 -0.00009 0.00034 0.00037 0.00036 0.00031 0.00035 0.00034 0.00029 0.00032 0.00031 2.76689 2.81435 2.77222 2.79007 2.91822 2.91886 2.09899 2.09135 2.87849 2.09025 2.09102 2.92001 2.09858 2.09764 2.11733 2.91999 2.09835 2.09785 2.92040 2.09833 2.09804 2.92015 2.09830 2.09824 2.91962 2.88666 2.10948 2.91303 2.09368 2.08924 2.92067 2.09813 2.09828 2.08188 2.10543 2.92027 2.09836 2.09835 2.92148 2.09823 2.09832 2.08672 2.08868 2.08533 2.91791 2.09645 2.09638 2.08956 2.09108 2.09107 1.94246 1.92588 1.96569 1.91174 1.90106 1.90509 1.91675 1.86056 1.97136 1.92690 1.92918 1.87853 1.88066 1.87363 1.97400 1.91147 1.90581 1.90681 1.90763 1.85428 1.94544 1.88839 1.89180 1.89054 1.88316 1.96544 1.97924 1.90679 1.90608 1.90671 1.90711 1.85373 1.97815 1.90759 1.90648 1.90649 1.90741 1.85357 1.97962 1.90646 1.90674 1.90680 1.90657 1.85341 1.90506 1.85761 1.88087 1.99138 1.89936 1.92622 1.91481 1.92187 1.90140 1.92165 1.91168 1.89215 1.97856 1.90660 1.90729 1.90712 1.90668 1.85342 1.92738 1.84065 1.90804 1.96003 1.92345 1.90210 1.97976 1.90674 1.90651 1.90644 1.90675 1.85339 1.97839 1.90790 1.90841 1.90572 1.90584 1.85341 1.92215 1.93056 1.92821 1.89668 1.88812 1.89720 1.97301 1.90454 1.90475 1.91195 1.91184 1.85394 1.94729 1.93693 1.93677 1.88124 1.88136 1.87744 1.05803 3.13495 -1.01198 -0.99959 3.12677 1.06047 -1.05203 -3.12767 1.02314 1.00701 3.12841 -1.11203 3.11025 1.00605 -1.06437 -1.04938 3.12961 1.05919 0.97939 -1.12481 3.08796 3.12241 0.99118 -1.03259 0.99508 -1.13615 3.12327 -1.03881 3.11315 1.08938 3.03018 -1.14165 0.93959 -1.12143 0.98992 3.07117 0.89423 3.00559 -1.19636 3.12167 -1.03024 0.99040 -1.02768 1.10360 3.12424 0.99450 3.12578 -1.13676 3.12506 0.99422 -1.02691 0.99374 -1.13710 3.12495 -1.02744 3.12491 1.10378 3.12796 -1.02381 0.99664 -1.02378 1.10764 3.12809 0.99726 3.12868 -1.13406 3.12924 -1.02274 0.99810 0.99801 3.12922 -1.13313 -1.02253 1.10868 3.12952 0.95091 3.06858 -1.14165 3.02624 -1.13927 0.93368 -1.09750 1.02017 3.09313 1.05915 -3.12713 -1.02563 -1.04292 1.05399 -3.12769 3.09537 -1.09091 1.01060 -0.96733 -3.01644 1.14255 -3.08513 1.14895 -0.97524 1.11895 -0.93016 -3.05435 3.13160 1.00034 -1.02011 1.00068 -1.13057 3.13216 -1.02011 3.13182 1.11137 3.13625 -1.01670 1.00549 -1.01551 1.11472 3.13691 1.00491 3.13514 -1.12585 3.13627 1.00414 -1.01478 1.00482 -1.12731 3.13696 -1.01473 3.13633 1.11741 -3.14148 1.04339 -1.04311 -1.01350 -3.11181 1.08486 1.01354 -1.08477 3.11190 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000022 0.000005 0.017532 0.004206 0.002500 0.001667 0.010000 0.006667 YES YES NO YES -1.269867e-07 Optimization completed on the basis of negligible forces. -- 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 1 1 2 2 3 3 3 3 4 4 4 5 5 5 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 6 10 6 13 4 5 19 20 6 21 22 7 23 24 25 8 26 27 9 28 29 12 30 31 11 16 32 13 33 34 14 35 36 37 38 15 39 40 17 41 42 43 44 45 18 46 47 48 49 50 1.4643 1.4893 1.467 1.4765 1.5443 1.5446 1.1107 1.1067 1.5232 1.1061 1.1065 1.5452 1.1105 1.11 1.1204 1.5452 1.1104 1.1101 1.5454 1.1104 1.1102 1.5453 1.1104 1.1103 1.545 1.5275 1.1163 1.5415 1.1079 1.1056 1.5456 1.1103 1.1104 1.1017 1.1141 1.5454 1.1104 1.1104 1.546 1.1103 1.1104 1.1042 1.1053 1.1035 1.5441 1.1094 1.1094 1.1057 1.1065 1.1065 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 6 6 4 4 4 5 5 19 3 3 3 6 6 21 3 3 3 7 7 23 1 1 1 2 2 4 5 5 5 8 8 26 7 7 7 9 9 28 8 8 8 12 12 30 1 1 1 11 11 16 10 10 10 13 13 33 9 9 9 14 14 35 2 2 2 11 11 37 12 12 12 15 15 39 14 14 14 17 17 41 10 10 10 43 43 44 15 15 15 18 18 46 17 17 17 48 48 49 1 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 10 13 5 19 20 19 20 20 6 21 22 21 22 22 7 23 24 23 24 24 2 4 25 4 25 25 8 26 27 26 27 27 9 28 29 28 29 29 12 30 31 30 31 31 11 16 32 16 32 32 13 33 34 33 34 34 14 35 36 35 36 36 11 37 38 37 38 38 15 39 40 39 40 40 17 41 42 41 42 42 43 44 45 44 45 45 18 46 47 46 47 47 48 49 50 49 50 50 111.2874 110.3458 112.6232 109.5363 108.9183 109.1531 109.824 106.606 112.9457 110.4022 110.5333 107.6355 107.7551 107.3533 113.1019 109.5193 109.1955 109.2463 109.3034 106.2437 111.4677 108.1985 108.3855 108.3188 107.9026 112.6099 113.3996 109.2475 109.2137 109.2439 109.2733 106.2116 113.342 109.2918 109.2352 109.2286 109.292 106.203 113.4206 109.2255 109.2568 109.2487 109.2412 106.1941 109.1505 106.4367 107.768 114.0985 108.8244 110.3603 109.7136 110.1104 108.9433 110.096 109.5379 108.4121 113.3657 109.2424 109.2737 109.273 109.2412 106.1945 110.4338 105.4579 109.3222 112.2985 110.2079 108.9839 113.4288 109.2552 109.2298 109.2323 109.2472 106.1931 113.3549 109.3157 109.3394 109.1901 109.1971 106.194 110.136 110.6107 110.474 108.6739 108.1805 108.7019 113.0435 109.1239 109.1331 109.5468 109.54 106.224 111.5718 110.9761 110.9684 107.7893 107.7931 107.5697 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 10 10 10 6 6 6 13 13 13 6 6 6 5 5 5 19 19 19 20 20 20 4 4 4 19 19 19 20 20 20 3 3 3 21 21 21 22 22 22 3 3 3 23 23 23 24 24 24 5 5 5 26 26 26 27 27 27 7 7 7 28 28 28 29 29 29 8 8 8 30 30 30 31 31 31 1 1 1 16 16 16 32 32 32 1 1 1 11 11 11 32 32 32 10 10 10 33 33 33 34 34 34 9 9 9 35 35 35 36 36 36 12 12 12 39 39 39 40 40 40 14 14 14 41 41 41 42 42 42 15 15 15 46 46 46 47 47 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 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 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 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 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 17 17 17 17 17 17 17 17 6 6 6 10 10 10 6 6 6 13 13 13 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 12 12 12 11 11 11 11 11 11 11 11 11 16 16 16 16 16 16 16 16 16 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 2 4 25 11 16 32 1 4 25 11 37 38 6 21 22 6 21 22 6 21 22 7 23 24 7 23 24 7 23 24 1 2 25 1 2 25 1 2 25 8 26 27 8 26 27 8 26 27 9 28 29 9 28 29 9 28 29 12 30 31 12 30 31 12 30 31 14 35 36 14 35 36 14 35 36 13 33 34 13 33 34 13 33 34 43 44 45 43 44 45 43 44 45 2 37 38 2 37 38 2 37 38 15 39 40 15 39 40 15 39 40 17 41 42 17 41 42 17 41 42 18 46 47 18 46 47 18 46 47 48 49 50 48 49 50 48 49 60.6285 179.628 -57.9782 -57.281 179.1397 60.7509 -60.2728 -179.2006 58.6223 57.6849 179.2277 -63.7319 178.1544 57.5921 -61.0361 -60.1756 179.2621 60.6339 56.0672 -64.4951 176.8767 178.8223 56.7195 -59.2357 56.9351 -65.1677 178.8771 -59.6035 178.2938 62.3385 173.5902 -65.4353 53.8167 -64.2816 56.6929 175.945 51.2124 172.1869 -68.5611 178.8173 -59.077 56.6985 -58.9273 63.1784 178.9539 56.9358 179.0415 -65.183 178.905 56.8261 -58.9758 56.7973 -65.2816 178.9165 -59.0094 178.9117 63.1099 179.2142 -58.6756 57.0907 -58.6717 63.4386 179.2049 57.1265 179.2368 -64.9969 179.1918 -58.692 57.0936 57.0945 179.2107 -65.0038 -58.676 63.4402 179.2257 54.4889 175.8134 -65.417 173.4005 -65.2751 53.4946 -62.8776 58.4469 177.2165 60.6909 -179.1606 -58.7569 -59.7494 60.3992 -179.1971 177.3608 -62.4907 57.913 -55.4162 -172.8166 65.4742 -176.7493 65.8502 -55.859 64.1262 -53.2743 -174.9835 179.4561 57.3398 -58.4268 57.3569 -64.7594 179.474 -58.4275 179.4562 63.6896 179.6519 -58.2925 57.5699 -58.219 63.8365 179.699 57.5445 179.6001 -64.5375 179.7065 57.544 -58.1331 57.5809 -64.5815 179.7413 -58.1323 179.7052 64.0281 -180.0127 59.7608 -59.7866 -58.0873 -178.3139 62.1388 58.055 -62.1715 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 224.1699999999999 AuxInfo=1/0/N:18,16,17,15,14,12,9,8,7,5,3,4,11,13,10,6,2,1/rA:50OOCCCCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s1s2s4;s5;s7;s8;s1;s10;s9;s2s11;s12;s14;s10;s15;s17;s3;s3;s4;s4;s5;s5;s6;s7;s7;s8;s8;s9;s9;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s16;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.346885 0.000000 3.503082 3.482136 0.000000 2.359574 2.359011 1.530294 0.000000 4.706363 4.688964 1.534876 2.527952 0.000000 1.435138 1.439709 2.535752 1.525338 3.893637 0.000000 5.942409 5.916681 2.535348 3.893494 1.534560 5.071000 0.000000 7.184571 7.162180 3.900258 5.063252 2.535301 6.393228 1.534699 0.000000 8.439261 8.411803 5.071513 6.390751 3.900601 7.607128 2.536164 1.534676 0.000000 1.454737 2.834639 4.792954 3.709589 6.098532 2.433313 7.272220 8.575082 9.781067 0.000000 2.433146 2.436035 5.401266 4.165933 6.680367 2.871331 7.933321 9.209727 10.467761 1.536626 0.000000 9.693167 9.668390 6.398066 7.599298 5.071348 8.913872 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2.695181 6.823982 8.325258 9.288859 2.817136 2.191780 10.755391 1.114128 11.804082 13.243752 4.269892 14.342831 15.757522 4.423579 4.141734 4.579527 4.779980 6.546372 6.363579 2.419605 6.791243 6.590129 8.716712 8.566679 9.271394 9.113730 2.606154 2.505382 3.101787 10.938878 11.064606 1.803760 0.000000 11.597688 10.364317 7.816459 9.199373 6.693819 10.354240 5.278271 4.255391 2.807094 12.792036 12.835385 2.180274 11.622292 1.110390 2.179801 14.013284 2.813661 4.250619 7.914331 7.758592 9.322540 9.487345 7.045061 6.831017 10.452866 5.437254 5.169838 4.789111 4.457528 3.117365 2.584618 12.839855 13.760154 12.976699 2.539784 3.095695 11.721938 11.664530 0.000000 11.571644 10.602848 7.825555 9.192172 6.687910 10.365989 5.286728 4.252236 2.815199 12.781848 13.016428 2.179952 11.859194 1.110399 2.180002 13.967605 2.808622 4.250449 7.734173 7.979297 9.469929 9.299673 6.801337 7.041637 10.336653 5.158928 5.484354 4.436472 4.787516 2.580102 3.150408 12.721169 13.937136 13.259571 3.095688 2.531694 12.108616 11.793267 1.775850 0.000000 12.800364 11.846783 9.206900 10.388522 7.837279 11.722698 6.693088 5.291396 4.254942 14.126458 14.276025 2.816647 13.216926 2.180839 1.110332 15.190970 2.179764 2.801429 9.459467 9.298053 10.344044 10.535112 7.975744 7.754795 11.966272 7.040719 6.810620 5.483153 5.169681 4.787437 4.441725 14.291170 15.279906 14.288658 2.584729 3.147968 13.365045 13.391482 2.533644 3.096146 0.000000 12.771433 12.051981 9.210266 10.376853 7.826950 11.728483 6.695790 5.283611 4.257253 14.112414 14.434692 2.811393 13.422170 2.181176 1.110373 15.143338 2.179886 2.805887 9.305700 9.479327 10.471142 10.360608 7.755238 7.934880 11.860999 6.825164 7.049382 5.171490 5.450478 4.454847 4.791645 14.180373 15.435497 14.541211 3.126126 2.587549 13.702243 13.500843 3.096258 2.539018 1.775793 0.000000 2.662676 4.423676 6.395521 4.935268 7.452699 4.036670 8.877976 10.009363 11.408292 2.171179 2.834543 12.577933 4.203368 13.958613 15.152277 1.104231 16.519576 17.722742 6.763299 6.604749 4.798946 4.975679 7.489228 7.380386 4.588940 9.141916 9.042523 10.030801 9.961459 11.609967 11.542197 3.099945 3.265106 2.577865 12.543597 12.591576 4.910934 4.801755 14.071505 14.120318 15.125951 15.165377 0.000000 3.395882 4.962430 7.128517 5.810806 8.378584 4.594268 9.694101 10.960341 12.269637 2.177995 2.847346 13.542925 4.285391 14.848183 16.125954 1.105278 17.428479 18.702820 7.251699 7.301154 5.957857 5.846392 8.426664 8.496884 4.751600 9.782314 9.828224 10.996509 11.054807 12.335935 12.377452 2.545264 2.710807 3.121117 13.621932 13.571864 5.031947 4.535112 14.938424 14.900279 16.193884 16.153501 1.795137 0.000000 2.651243 4.868445 6.332445 4.918324 7.406957 4.021278 8.797869 9.949544 11.319136 2.174927 3.528067 12.508681 4.694483 13.863707 15.076001 1.103505 16.421210 17.641474 6.441125 6.758059 5.125056 4.654833 7.253507 7.567567 4.209201 8.868551 9.116213 9.834444 10.078224 11.367008 11.570205 2.512636 3.878213 3.787379 12.616613 12.416608 5.637731 4.929201 14.070617 13.897972 15.168571 15.002778 1.788138 1.794862 0.000000 14.149755 12.942345 10.377649 11.741965 9.208213 12.922993 7.820226 6.690655 5.277375 15.361276 15.414583 4.251974 14.194794 2.806440 2.178203 16.566063 1.109386 2.182027 10.447278 10.338623 11.844300 11.976714 9.467163 9.310353 13.007311 7.923791 7.749890 7.042814 6.822921 5.443815 5.164686 15.398343 16.337651 15.543615 4.449248 4.787246 14.270620 14.223944 2.580085 3.123770 2.535274 3.093549 16.612683 17.502156 16.593013 0.000000 14.128100 13.135508 10.385578 11.736060 9.203658 12.933184 7.827443 6.688389 5.284061 15.353266 15.566701 4.251570 14.391531 2.811179 2.178298 16.526878 1.109353 2.181915 10.313831 10.507124 11.959279 11.827678 9.286019 9.464345 12.916019 7.738632 7.965756 6.806316 7.040908 5.159842 5.473822 15.300917 16.488571 15.780682 4.785607 4.441013 14.592351 14.332887 3.139518 2.579768 3.093504 2.531745 16.652630 17.469516 16.445939 1.774571 0.000000 16.235861 15.215575 12.522258 13.819122 11.252305 15.078566 9.944557 8.674897 7.363053 17.507493 17.669760 6.101211 16.511179 4.781977 3.541048 18.642143 2.205081 1.105736 12.572280 12.600283 13.912700 13.929476 11.346610 11.344569 15.161538 10.012971 10.027605 8.795837 8.792636 7.461493 7.469573 17.540495 18.621922 17.788219 6.266521 6.271179 16.647246 16.541392 4.940288 4.937868 3.818782 3.821925 18.676907 19.614260 18.581423 2.530732 2.530408 0.000000 15.385169 14.598082 11.790552 12.985117 10.427293 14.322840 9.247344 7.864458 6.728533 16.717729 17.005606 5.319752 15.951077 4.286344 2.844249 17.761247 2.198170 1.106536 11.862470 12.005034 13.064793 12.980208 10.374982 10.509086 14.437091 9.338834 9.507546 7.791333 7.977588 6.853153 7.079131 16.773267 17.996528 17.105720 5.492049 5.207467 16.181494 16.013129 4.816479 4.477530 3.162241 2.619964 17.776861 18.768714 17.621536 3.108441 2.548313 1.787372 0.000000 15.405432 14.423648 11.783740 12.990735 10.431580 14.313806 9.241396 7.866631 6.723421 16.725366 16.865828 5.320291 15.772893 4.283323 2.844333 17.798199 2.198075 1.106540 11.979575 11.857118 12.959248 13.117251 10.538680 10.370031 14.519524 9.493937 9.326478 8.000285 7.784945 7.070867 6.841552 16.862948 17.857707 16.886146 5.200004 5.507755 15.890343 15.915255 4.469828 4.813575 2.615276 3.169457 17.739495 18.799535 17.759989 2.548106 3.108278 1.787418 1.785519 0.000000 2.1537603 0.0617432 0.0606666 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= 221 222 223 224 224 MxSgAt= 50 MxSgA2= 50. 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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= 14878 NPrTT= 72864 LenC2= 10468 LenP2D= 32300. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 244 RedAO= T EigKep= 1.14D-03 NBF= 244 NBsUse= 244 1.00D-06 EigRej= -1.00D+00 NBFU= 244 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= 222 224 224 224 224 MxSgAt= 50 MxSgA2= 50. 1 Closed 1 0 1 -777.778545608672 -777.936666498867 -0.158120890195 -778.264125813937 -0.327459315071 -778.267757380257 -0.003631566320 -778.273608083866 -0.005850703609 -778.273659170286 -0.000051086419 -778.273666841514 -0.000007671228 -778.273719672298 -0.000052830784 -778.273719901783 -0.000000229485 -778.273719967110 -0.000000065327 -778.273720034332 -0.000000067222 -778.273720039479 -0.000000005148 -778.273720039673 -0.000000000193 -778.273720039682 -0.000000000009 -778.273720039690 -0.000000000008 -778.273720040 15 7.747519905995e+02 -4.340222237700e+03 1.522555576021e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=454274121. IVT= 200186 IEndB= 200186 NGot= 939524096 MDV= 492602916 LenX= 492602916 LenY= 492542939 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= 29890 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 6.01603020e-01 2.73216174e-01 4.80710152e-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 8 8 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 -0.007889614 -0.019000669 0.004445271 -0.013386423 0.009889082 -0.015913909 -0.001045704 -0.002477302 -0.003839102 -0.004738086 -0.000436668 0.000862271 0.000703966 0.003909419 0.005717376 -0.000547468 -0.009648456 -0.017487344 -0.000171523 -0.003854407 -0.005769707 0.000071938 0.003821150 0.005654729 -0.000165779 -0.003879901 -0.005767839 0.006340098 -0.004503633 0.000562703 0.007857412 -0.000655043 -0.003077266 0.000065944 0.003788198 0.005618688 0.006557345 0.007309445 -0.007863418 -0.000301547 -0.003697260 -0.005482328 -0.001144429 0.003392019 0.005151257 0.002172761 -0.004268995 0.004467413 -0.001151228 -0.000378777 -0.000490607 -0.005706776 0.000977840 0.002041937 -0.000499895 -0.001284436 0.000689445 -0.000566114 0.000978982 -0.000883038 0.000813935 0.002199919 0.005582456 0.000463061 0.004298048 0.004049002 0.000261605 -0.001535524 0.001177454 0.000044209 0.001687467 -0.000988969 -0.003616158 0.003781910 0.006073618 0.000175022 -0.001671753 0.001180357 -0.000042532 0.001663880 -0.001104411 0.000135816 -0.001663883 0.001142135 -0.000089535 0.001696444 -0.001132962 0.000134301 -0.001708168 0.001221314 -0.000095511 0.001729660 -0.001121713 0.004680017 0.002128245 0.001270332 0.001979927 0.002144143 0.002919110 -0.002593005 0.000083738 0.002407167 -0.000092336 0.001703973 -0.001187104 0.000137009 -0.001710597 0.001129358 0.005806102 0.001906789 0.004799007 0.004370435 0.003520457 0.005696833 -0.000132356 0.001745978 -0.001102541 0.000099299 -0.001697354 0.001241103 -0.000130233 0.001805388 -0.001351085 0.000107752 -0.001908273 0.001161472 -0.000523627 0.001655465 -0.004698834 0.007300755 0.001230120 0.002279801 -0.001979114 -0.000526337 0.004116544 0.000787422 0.001055286 -0.000718801 0.000957824 -0.001000190 0.000703851 -0.006421160 0.001576486 0.002930717 0.000814720 -0.006823159 0.000029028 0.000191477 0.002651252 -0.006340771 0.019000669 0.004283097 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -778.287192846606 -778.287282212890 -0.000089366284 -778.287557921597 -0.000275708707 -778.287557847675 0.000000073922 -778.287558233993 -0.000000386318 -778.287558271948 -0.000000037955 -778.287558280657 -0.000000008710 -778.287558280703 -0.000000000046 -778.287558280689 0.000000000014 -778.287558281 9 7.740777417073e+02 -4.313774353987e+03 1.509724641222e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=454274121. IVT= 200186 IEndB= 200186 NGot= 939524096 MDV= 492602916 LenX= 492602916 LenY= 492542939 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= 29890 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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1.17425 0.81414 0.72554 0.63029 0.85307 0.90016 0.92504 0.05440 0.16659 0.20064 1.17431 0.81422 0.72357 0.61940 0.85905 0.88935 0.90358 0.04508 0.15984 0.19061 1.17460 0.81396 0.76203 0.52323 0.83991 0.72863 0.90034 0.01599 0.04109 0.18794 1.17431 0.81421 0.72331 0.61975 0.85927 0.89085 0.90097 0.04964 0.16814 0.18691 1.17431 0.81421 0.72352 0.61872 0.85941 0.89039 0.90116 0.04981 0.16675 0.18729 1.17431 0.81421 0.72356 0.61844 0.85955 0.89105 0.90013 0.04956 0.16831 0.18512 1.17448 0.81406 0.74458 0.52780 0.74390 0.86999 0.91510 0.00503 0.05381 0.12179 1.17427 0.81424 0.72773 0.59424 0.88503 0.87010 0.91824 0.13351 0.08497 0.18593 1.17431 0.81421 0.72360 0.61841 0.85933 0.89126 0.90011 0.04947 0.16749 0.18401 1.17442 0.81414 0.74450 0.61202 0.75301 0.89003 0.93682 0.06131 0.15792 0.18476 1.17431 0.81422 0.72389 0.61754 0.85975 0.89155 0.89947 0.04654 0.16624 0.17894 1.17432 0.81423 0.72490 0.61165 0.85873 0.89119 0.89907 0.04057 0.16251 0.17631 1.17423 0.81429 0.72637 0.69487 0.89149 0.90011 0.92679 0.17426 0.18086 0.23240 1.17431 0.81428 0.72451 0.60686 0.85292 0.89407 0.90141 0.04679 0.16561 0.17581 1.17427 0.81436 0.72500 0.68399 0.88239 0.90711 0.90878 0.16640 0.21517 0.21948 0.51395 0.30598 0.51203 0.25845 0.50964 0.26404 0.51061 0.27697 0.51401 0.29592 0.51379 0.28831 0.51519 0.30804 0.51398 0.29418 0.51382 0.28976 0.51393 0.29336 0.51390 0.29172 0.51393 0.29397 0.51389 0.29286 0.51583 0.30278 0.50972 0.29425 0.50957 0.26423 0.51381 0.29407 0.51381 0.29474 0.51683 0.25212 0.51315 0.30598 0.51368 0.29709 0.51369 0.29745 0.51356 0.29881 0.51357 0.29897 0.50812 0.26385 0.50885 0.28967 0.50878 0.25810 0.51418 0.29124 0.51421 0.29124 0.51145 0.27401 0.51098 0.27944 0.51097 0.27933 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 O O 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 -0.256868 -0.239391 -0.382351 -0.444128 -0.379007 0.012288 -0.387358 -0.385566 -0.384243 0.029448 -0.388269 -0.382204 -0.328921 -0.372458 -0.353488 -0.715657 -0.356560 -0.696939 0.180076 0.229517 0.226327 0.212420 0.190064 0.197902 0.176777 0.191845 0.196426 0.192716 0.194388 0.192104 0.193249 0.181391 0.196035 0.226198 0.192122 0.191450 0.231048 0.180868 0.189228 0.188852 0.187628 0.187460 0.228032 0.201477 0.233121 0.194580 0.194557 0.214536 0.209579 0.209698 0.00000 6.63621646e-01 3.47793112e-01 5.75201788e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.6868 0.8840 1.4620 2.4009 -96.9984 -115.8282 -113.9859 7.2093 6.5138 -0.6570 11.9391 -6.8907 -5.0484 7.2093 6.5138 -0.6570 289.3502 8.0471 -1.9281 23.4885 53.9672 34.7763 23.5718 0.2652 0.6519 5.0018 -21481.8472 -641.4915 -267.4681 237.1544 91.3890 39.8883 -25.0876 -3.5870 -7.8763 -3838.6047 -3776.5170 -162.2457 -33.2067 -1.3594 -3.1269 0 -778.2875583 7.089E-9 7.427E-6 8.8764282,-5.1230499,-3.7533783,5.359975,4.8428744,-0.4884478 C01 [X(C16H32O2)] 0.6636216 0.3477931 0.5752018 @ -0.000017108 0.000017234 0.000009263 -0.000012287 0.000006431 -0.000010982 -0.000007618 -0.000002012 0.000004505 -0.000006879 -0.000002815 -0.000006272 -0.000000302 -0.000002134 0.000009024 0.000034266 -0.000027729 0.000019408 0.000001299 -0.000000070 0.000002990 0.000001786 -0.000005096 0.000002512 -0.000005132 -0.000000275 0.000003204 -0.000012314 -0.000036366 0.000007888 0.000022056 0.000004251 -0.000025019 0.000003758 -0.000002359 -0.000000492 -0.000010480 0.000010214 0.000006126 -0.000006146 -0.000001138 0.000001018 0.000004227 0.000001415 -0.000004319 0.000005502 0.000000472 -0.000003102 -0.000001158 0.000002788 -0.000002463 -0.000003154 0.000003920 -0.000010943 0.000008663 0.000002105 -0.000000482 -0.000004235 0.000002471 0.000001846 0.000003224 0.000003211 0.000004650 0.000004269 -0.000002231 0.000004709 0.000001106 0.000003584 -0.000001585 0.000000332 -0.000000562 -0.000002698 -0.000007424 0.000009566 -0.000003535 0.000000894 -0.000001024 -0.000005822 -0.000002649 0.000002299 0.000000763 -0.000002456 0.000004454 -0.000000628 0.000001493 -0.000001116 -0.000002745 -0.000001752 0.000002157 -0.000004708 0.000002691 0.000001669 -0.000003438 0.000005928 0.000010563 0.000003313 -0.000000519 0.000000033 0.000004834 -0.000003072 0.000000963 0.000010440 0.000001934 -0.000003200 -0.000003407 -0.000003579 0.000003343 -0.000000239 0.000000223 -0.000001330 0.000000593 -0.000001127 -0.000001683 0.000002827 0.000005580 0.000002003 -0.000004859 -0.000003781 0.000002959 -0.000004417 0.000002282 -0.000001926 -0.000002278 -0.000004800 0.000000458 -0.000001001 0.000008274 0.000002720 0.000004911 0.000000742 -0.000006948 0.000011184 -0.000004428 -0.000002811 0.000003434 0.000000924 -0.000000038 -0.000004042 0.000000392 0.000002109 -0.000003509 -0.000000132 0.000000645 -0.000003785 -0.000001858 0.000000988 -0.000000726 0.000002545 -0.000002160 -0.000001944 224.1699999999999 AuxInfo=1/0/N:18,16,17,15,14,12,9,8,7,5,3,4,11,13,10,6,2,1/rA:50OOCCCCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s1s2s4;s5;s7;s8;s1;s10;s9;s2s11;s12;s14;s10;s15;s17;s3;s3;s4;s4;s5;s5;s6;s7;s7;s8;s8;s9;s9;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s16;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2020 CBGUSER 000241286 EM64L-G09RevD.01 19-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 144 C1[X(C16H32O2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 224.1699999999999 0 1 AuxInfo=1/0/N:18,16,17,15,14,12,9,8,7,5,3,4,11,13,10,6,2,1/rA:50OOCCCCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s1s2s4;s5;s7;s8;s1;s10;s9;s2s11;s12;s14;s10;s15;s17;s3;s3;s4;s4;s5;s5;s6;s7;s7;s8;s8;s9;s9;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s16;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-32679.inp" -scrdir="/scratch/" chk=000241286-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000241286 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 16 16 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 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 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 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 (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| 0.000163 0.000023 0.081687 0.024409 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -9.154913e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1251.6843946689 244 560 244 72 72 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 50 50 50 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 224.1699999999999 AuxInfo=1/0/N:18,16,17,15,14,12,9,8,7,5,3,4,11,13,10,6,2,1/rA:50OOCCCCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s1s2s4;s5;s7;s8;s1;s10;s9;s2s11;s12;s14;s10;s15;s17;s3;s3;s4;s4;s5;s5;s6;s7;s7;s8;s8;s9;s9;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s16;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.422465 0.000000 3.815535 3.000680 0.000000 2.420186 2.424191 1.544266 0.000000 4.988537 4.386947 1.544596 2.570138 0.000000 1.464267 1.466969 2.557130 1.523188 3.932306 0.000000 6.345323 5.399113 2.578054 3.954438 1.545202 5.135070 0.000000 7.570906 6.782461 3.962696 5.153110 2.582974 6.479786 1.545199 0.000000 8.907860 7.914549 5.160339 6.500030 3.965795 7.717339 2.582291 1.545405 0.000000 1.489263 2.896870 4.990996 3.766797 6.310913 2.438311 7.567277 8.883103 10.148848 0.000000 2.472759 2.478971 5.267041 4.256732 6.649807 2.868486 7.787954 9.152650 10.340631 1.544995 0.000000 10.154062 9.280252 6.508877 7.736633 5.166498 9.047717 3.966075 2.583531 1.545289 11.460460 11.691407 0.000000 2.869456 1.476473 4.353111 3.749332 5.808747 2.416217 6.741900 8.176217 9.235711 2.523857 1.541475 10.645292 0.000000 11.480012 10.463060 7.743173 9.067207 6.512730 10.300173 5.165129 3.966658 2.582840 12.731289 12.905578 1.545551 11.768021 0.000000 12.737594 11.815693 9.076242 10.320434 7.750305 11.622692 6.513090 5.167350 3.966651 14.040206 14.246892 2.583824 13.158963 1.545350 0.000000 2.416332 4.281235 6.219342 4.831276 7.394572 3.744741 8.758848 9.974096 11.320862 1.527535 2.578295 12.555504 3.911415 13.891155 15.137843 0.000000 14.056610 13.024697 10.326251 11.641827 9.080545 12.883250 7.748215 6.513946 5.165927 15.314183 15.476223 3.967255 14.317815 2.583091 1.545984 16.465972 0.000000 15.314797 14.362609 11.644831 12.897842 10.327719 14.194757 9.074967 7.744770 6.508290 16.615004 16.805140 5.161246 15.689885 3.962024 2.577424 17.714112 1.544100 0.000000 4.103478 3.424397 1.110730 2.183040 2.178363 2.810777 2.796513 4.247967 5.266621 5.126705 5.519111 6.683749 4.558617 7.809867 9.199716 6.409491 10.373101 11.739364 0.000000 4.138460 2.628636 1.106689 2.172031 2.184021 2.767411 2.826343 4.259495 5.298576 5.136558 5.081573 6.698643 3.946997 7.842456 9.217337 6.468926 10.405172 11.758631 1.777943 0.000000 2.671244 2.611100 2.190710 1.106122 2.809609 2.136464 4.260746 5.282383 6.698905 4.046373 4.361022 7.828352 3.986596 9.216984 10.393873 4.944274 11.763553 12.960114 3.104330 2.544444 0.000000 2.565476 3.368681 2.192671 1.106506 2.838837 2.138315 4.268967 5.313530 6.709218 3.978131 4.811198 7.858114 4.541817 9.228023 10.421712 4.818356 11.775657 12.986664 2.532428 3.096076 1.782686 0.000000 5.073194 4.983908 2.182954 2.790789 1.110522 4.224294 2.179951 2.819713 4.253314 6.461800 7.038423 5.292260 6.371561 6.691782 7.836473 7.404719 9.210572 10.393499 2.544164 3.099430 3.111858 2.605585 0.000000 5.128871 4.485999 2.178384 2.805371 1.110015 4.212833 2.180315 2.804847 4.255135 6.492965 6.719955 5.279154 5.959130 6.694156 7.825636 7.485976 9.212287 10.384007 3.093587 2.527872 2.589311 3.183784 1.776238 0.000000 2.105808 2.101886 2.808648 2.210829 4.269620 1.120448 5.280784 6.705165 7.825305 2.655783 3.210139 9.220648 2.630707 10.388771 11.765164 4.038875 12.960246 14.317860 2.603816 3.071409 3.097749 2.575648 4.498621 4.793646 0.000000 6.519739 5.655839 2.814869 4.243357 2.179876 5.268543 1.110399 2.179827 2.802010 7.657339 7.966390 4.251518 6.887731 5.273215 6.688223 8.890720 7.817416 9.199860 2.575278 3.168431 4.793322 4.443705 2.528339 3.095609 5.178369 0.000000 6.550607 5.202507 2.795560 4.242703 2.179232 5.242950 1.110125 2.180003 2.819668 7.667649 7.667847 4.255249 6.485802 5.292277 6.694675 8.945662 7.835744 9.207720 3.099267 2.588764 4.466063 4.799580 3.094973 2.541932 5.416847 1.775854 0.000000 7.624639 7.182063 4.252876 5.262856 2.803958 6.661363 2.180441 1.110391 2.179801 8.991173 9.438147 2.818007 8.586767 4.254047 5.290888 9.979573 6.693745 7.828850 4.455488 4.793866 5.438692 5.189364 2.583829 3.110210 6.859168 2.543220 3.095811 0.000000 7.669009 6.841591 4.250649 5.279846 2.819800 6.654897 2.179582 1.110222 2.180499 9.015434 9.200676 2.806867 8.276676 4.255444 5.281289 10.047343 6.694037 7.820154 4.782657 4.438268 5.174474 5.517150 3.160932 2.585168 7.050757 3.095120 2.527800 1.775826 0.000000 9.029274 8.096373 5.283848 6.676709 4.251008 7.806385 2.816441 2.179749 1.110374 10.214391 10.477957 2.179949 9.348484 2.805010 4.252575 11.418641 5.277497 6.685618 5.154104 5.495662 7.046455 6.814114 4.432340 4.786711 7.756848 2.578838 3.157188 2.529608 3.095631 0.000000 9.057287 7.782494 5.270344 6.681285 4.254637 7.789184 2.804519 2.180122 1.110329 10.224377 10.251701 2.179817 9.049504 2.817242 4.254995 11.468493 5.288919 6.689057 5.425335 5.173985 6.838130 7.060223 4.788410 4.460168 7.913089 3.109756 2.585225 3.095444 2.541526 1.775794 0.000000 2.116286 3.277183 5.098226 4.066113 6.492550 2.674128 7.634963 9.012261 10.196455 1.116295 2.178558 11.559477 2.775888 12.766699 14.119489 2.183123 15.341572 16.680803 4.989193 5.290940 4.602511 4.191306 6.603403 6.852164 2.400278 7.562962 7.762780 9.096853 9.276307 10.141257 10.289672 0.000000 3.436694 3.437060 6.250650 5.306828 7.679250 3.859591 8.758862 10.161594 11.301735 2.188975 1.107929 12.685009 2.185696 13.859553 15.229104 2.883372 16.424838 17.778907 6.403190 6.023137 5.463602 5.824784 8.071817 7.790885 3.996465 8.875195 8.600258 10.462463 10.241940 11.395329 11.179295 2.504934 0.000000 2.751822 2.762336 5.544629 4.443060 6.791250 3.293476 7.997993 9.270866 10.515069 2.172170 1.105577 11.796664 2.176772 13.058316 14.344173 2.773398 15.614237 16.896672 5.992358 5.319880 4.266082 5.035851 7.204798 6.679695 3.923053 8.319726 7.853546 9.573414 9.186807 10.763638 10.410073 3.089194 1.795432 0.000000 10.230445 9.320814 6.688770 7.824781 5.292893 9.174793 4.253948 2.818305 2.179791 11.564714 11.727374 1.110273 10.718653 2.180418 2.808701 12.617138 4.254681 5.275177 7.036118 6.810446 7.759411 8.003620 5.490497 5.170123 9.475235 4.785961 4.437716 3.154717 2.584973 3.095348 2.529873 11.767538 12.746955 11.729375 0.000000 10.192959 9.575590 6.689856 7.808354 5.277602 9.178865 4.254393 2.806344 2.180261 11.544601 11.915802 1.110359 10.964603 2.180070 2.816597 12.558688 4.256094 5.283139 6.821994 7.050573 7.929343 7.773242 5.167775 5.439637 9.336563 4.455442 4.789627 2.583971 3.116385 2.541171 3.095602 11.628188 12.927839 12.033107 1.775742 0.000000 3.847612 2.064160 4.909603 4.487485 6.293095 3.337535 7.103285 8.514452 9.494174 3.499961 2.208748 10.897890 1.101683 11.965100 13.356929 4.758861 14.474146 15.850421 5.203045 4.282896 4.569567 5.395771 6.989091 6.340517 3.620493 7.324315 6.685031 9.041534 8.538928 9.669277 9.185365 3.816031 2.594253 2.505936 10.910866 11.314636 0.000000 3.297730 2.123637 4.492581 4.085798 6.023869 2.695181 6.823982 8.325258 9.288859 2.817136 2.191780 10.755391 1.114128 11.804082 13.243751 4.269892 14.342831 15.757522 4.423579 4.141734 4.579527 4.779980 6.546372 6.363578 2.419604 6.791243 6.590129 8.716712 8.566678 9.271394 9.113730 2.606153 2.505382 3.101788 10.938878 11.064606 1.803761 0.000000 11.597689 10.364318 7.816459 9.199373 6.693819 10.354240 5.278271 4.255392 2.807094 12.792037 12.835385 2.180274 11.622292 1.110390 2.179801 14.013284 2.813661 4.250619 7.914331 7.758592 9.322540 9.487345 7.045062 6.831017 10.452866 5.437254 5.169838 4.789112 4.457528 3.117365 2.584618 12.839855 13.760154 12.976700 2.539785 3.095696 11.721938 11.664530 0.000000 11.571644 10.602848 7.825555 9.192172 6.687909 10.365988 5.286728 4.252236 2.815198 12.781848 13.016428 2.179952 11.859194 1.110400 2.180002 13.967605 2.808623 4.250449 7.734172 7.979297 9.469929 9.299673 6.801337 7.041637 10.336652 5.158928 5.484354 4.436472 4.787516 2.580101 3.150408 12.721169 13.937136 13.259572 3.095688 2.531694 12.108616 11.793267 1.775851 0.000000 12.800365 11.846784 9.206900 10.388522 7.837279 11.722698 6.693088 5.291396 4.254942 14.126459 14.276024 2.816646 13.216926 2.180838 1.110331 15.190970 2.179764 2.801429 9.459466 9.298053 10.344044 10.535113 7.975744 7.754795 11.966272 7.040719 6.810620 5.483154 5.169681 4.787437 4.441725 14.291170 15.279905 14.288659 2.584729 3.147968 13.365045 13.391482 2.533644 3.096147 0.000000 12.771434 12.051981 9.210267 10.376853 7.826950 11.728483 6.695790 5.283611 4.257253 14.112415 14.434692 2.811393 13.422170 2.181176 1.110372 15.143339 2.179886 2.805886 9.305700 9.479327 10.471143 10.360609 7.755238 7.934880 11.860999 6.825165 7.049382 5.171490 5.450479 4.454847 4.791645 14.180373 15.435497 14.541212 3.126127 2.587550 13.702244 13.500843 3.096258 2.539018 1.775793 0.000000 2.662675 4.423675 6.395521 4.935268 7.452698 4.036670 8.877976 10.009362 11.408292 2.171179 2.834544 12.577933 4.203368 13.958613 15.152276 1.104231 16.519576 17.722742 6.763299 6.604750 4.798945 4.975678 7.489228 7.380385 4.588940 9.141916 9.042523 10.030801 9.961459 11.609967 11.542197 3.099944 3.265106 2.577866 12.543597 12.591575 4.910934 4.801755 14.071505 14.120318 15.125951 15.165377 0.000000 3.395881 4.962430 7.128516 5.810806 8.378584 4.594267 9.694101 10.960340 12.269637 2.177995 2.847347 13.542925 4.285392 14.848183 16.125953 1.105277 17.428479 18.702820 7.251700 7.301154 5.957857 5.846391 8.426663 8.496883 4.751600 9.782314 9.828224 10.996509 11.054806 12.335935 12.377452 2.545264 2.710807 3.121116 13.621931 13.571863 5.031947 4.535113 14.938424 14.900279 16.193884 16.153502 1.795137 0.000000 2.651243 4.868445 6.332445 4.918325 7.406958 4.021279 8.797870 9.949545 11.319137 2.174927 3.528067 12.508682 4.694483 13.863707 15.076001 1.103506 16.421211 17.641475 6.441126 6.758060 5.125056 4.654833 7.253508 7.567567 4.209202 8.868552 9.116213 9.834444 10.078224 11.367009 11.570205 2.512636 3.878212 3.787379 12.616613 12.416608 5.637731 4.929201 14.070618 13.897972 15.168571 15.002779 1.788138 1.794861 0.000000 14.149756 12.942346 10.377649 11.741965 9.208213 12.922994 7.820226 6.690656 5.277375 15.361277 15.414583 4.251974 14.194795 2.806440 2.178204 16.566063 1.109386 2.182027 10.447278 10.338623 11.844301 11.976715 9.467163 9.310354 13.007311 7.923791 7.749890 7.042814 6.822921 5.443815 5.164687 15.398343 16.337652 15.543616 4.449248 4.787246 14.270621 14.223945 2.580085 3.123771 2.535273 3.093548 16.612683 17.502156 16.593013 0.000000 14.128100 13.135508 10.385578 11.736060 9.203658 12.933184 7.827443 6.688389 5.284061 15.353266 15.566701 4.251570 14.391531 2.811179 2.178299 16.526878 1.109353 2.181915 10.313831 10.507124 11.959279 11.827679 9.286019 9.464346 12.916018 7.738632 7.965756 6.806316 7.040908 5.159842 5.473822 15.300917 16.488571 15.780683 4.785608 4.441013 14.592351 14.332886 3.139518 2.579768 3.093504 2.531745 16.652630 17.469516 16.445940 1.774571 0.000000 16.235862 15.215575 12.522259 13.819122 11.252305 15.078566 9.944557 8.674897 7.363053 17.507493 17.669760 6.101210 16.511179 4.781977 3.541048 18.642143 2.205081 1.105735 12.572279 12.600283 13.912700 13.929477 11.346610 11.344570 15.161538 10.012971 10.027606 8.795837 8.792636 7.461493 7.469573 17.540495 18.621922 17.788220 6.266521 6.271180 16.647247 16.541392 4.940288 4.937869 3.818782 3.821925 18.676907 19.614260 18.581423 2.530732 2.530408 0.000000 15.385170 14.598082 11.790552 12.985117 10.427292 14.322840 9.247343 7.864458 6.728532 16.717729 17.005606 5.319751 15.951077 4.286343 2.844249 17.761247 2.198170 1.106537 11.862470 12.005034 13.064794 12.980208 10.374982 10.509086 14.437091 9.338834 9.507546 7.791333 7.977588 6.853153 7.079131 16.773267 17.996527 17.105720 5.492049 5.207467 16.181494 16.013128 4.816479 4.477531 3.162241 2.619964 17.776861 18.768713 17.621536 3.108440 2.548313 1.787372 0.000000 15.405433 14.423648 11.783740 12.990735 10.431580 14.313806 9.241396 7.866631 6.723421 16.725366 16.865827 5.320290 15.772893 4.283322 2.844333 17.798199 2.198075 1.106539 11.979575 11.857117 12.959248 13.117252 10.538680 10.370032 14.519523 9.493937 9.326478 8.000285 7.784945 7.070866 6.841551 16.862948 17.857706 16.886146 5.200004 5.507756 15.890343 15.915254 4.469827 4.813576 2.615276 3.169457 17.739494 18.799535 17.759990 2.548104 3.108278 1.787417 1.785519 0.000000 C16H32O2 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 0 224.1699999999999 AuxInfo=1/0/N:18,16,17,15,14,12,9,8,7,5,3,4,11,13,10,6,2,1/rA:50OOCCCCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s1s2s4;s5;s7;s8;s1;s10;s9;s2s11;s12;s14;s10;s15;s17;s3;s3;s4;s4;s5;s5;s6;s7;s7;s8;s8;s9;s9;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s16;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 2.1537601 0.0617432 0.0606666 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= 14878 NPrTT= 72864 LenC2= 10468 LenP2D= 32300. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 244 RedAO= T EigKep= 1.14D-03 NBF= 244 NBsUse= 244 1.00D-06 EigRej= -1.00D+00 NBFU= 244 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= 218 219 220 222 223 MxSgAt= 50 MxSgA2= 50. 1 Closed 1 0 1 -777.817015581906 -777.967378520377 -0.150362938471 -778.276243313484 -0.308864793107 -778.280681229686 -0.004437916201 -778.287223247211 -0.006542017525 -778.287281999301 -0.000058752091 -778.287288713762 -0.000006714461 -778.287563108303 -0.000274394541 -778.287563026918 0.000000081385 -778.287563428994 -0.000000402076 -778.287563467683 -0.000000038689 -778.287563470295 -0.000000002612 -778.287563470359 -0.000000000064 -778.287563470384 -0.000000000025 -778.287563470 14 7.740777021498e+02 -4.313774309668e+03 1.509724649379e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=454274537. IVT= 200602 IEndB= 200602 NGot= 939524096 MDV= 492602500 LenX= 492602500 LenY= 492542523 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= 29890 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= 50. Will process 51 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 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= 939523348 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=454088527. 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= 29890 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 153 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 150 vectors produced by pass 0 Test12= 1.24D-14 1.00D-09 XBig12= 1.54D+02 2.86D+00. AX will form 150 AO Fock derivatives at one time. 150 vectors produced by pass 1 Test12= 1.24D-14 1.00D-09 XBig12= 1.44D+01 4.60D-01. 150 vectors produced by pass 2 Test12= 1.24D-14 1.00D-09 XBig12= 3.83D-02 1.89D-02. 148 vectors produced by pass 3 Test12= 1.24D-14 1.00D-09 XBig12= 8.40D-06 2.51D-04. 56 vectors produced by pass 4 Test12= 1.24D-14 1.00D-09 XBig12= 2.64D-10 1.09D-06. 3 vectors produced by pass 5 Test12= 1.24D-14 1.00D-09 XBig12= 1.03D-14 9.82D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 657 with 153 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 182.35 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 241.571 -0.296 159.665 0.370 1.508 145.809 279.467 2.317 266.683 2.344 -0.964 257.421 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2926.500S 2018-01-19T11:47:33.000+01:00 -18.75968 -18.75736 -9.98362 -9.95182 -9.94433 -9.89932 -9.88550 -9.88381 -9.88311 -9.88062 -9.88012 -9.87999 -9.87998 -9.87980 -9.87963 -9.87947 -9.87938 -9.87522 -0.96098 -0.89868 -0.73613 -0.72448 -0.71264 -0.69488 -0.67121 -0.65504 -0.64118 -0.60799 -0.57833 -0.56669 -0.53826 -0.51500 -0.51361 -0.50757 -0.50185 -0.50096 -0.44286 -0.43567 -0.42255 -0.42201 -0.40976 -0.39702 -0.39438 -0.38897 -0.37506 -0.36847 -0.36621 -0.36015 -0.34733 -0.34367 -0.34145 -0.33837 -0.32596 -0.32025 -0.31943 -0.31447 -0.30413 -0.29978 -0.29441 -0.28548 -0.28400 -0.27811 -0.27434 -0.27125 -0.27001 -0.26731 -0.26560 -0.26521 -0.26151 -0.24558 -0.21323 -0.20543 0.06374 0.06910 0.08658 0.08973 0.09217 0.09375 0.09556 0.10189 0.10787 0.11189 0.11832 0.12237 0.12696 0.13048 0.14118 0.14337 0.14628 0.14923 0.15243 0.15619 0.15920 0.16184 0.16555 0.17043 0.17559 0.17849 0.18274 0.18340 0.18723 0.18957 0.19233 0.19660 0.19872 0.20044 0.20385 0.20469 0.20538 0.20955 0.21458 0.21609 0.22376 0.22865 0.23406 0.23912 0.24371 0.24672 0.25347 0.25748 0.26591 0.27053 0.27735 0.28113 0.28241 0.28332 0.30095 0.30980 0.31277 0.31372 0.31512 0.31807 0.32073 0.32431 0.33218 0.33614 0.34631 0.34921 0.35776 0.36423 0.36696 0.37734 0.38426 0.39124 0.39274 0.40380 0.41538 0.41806 0.42849 0.43203 0.43981 0.44895 0.46564 0.47964 0.48488 0.49057 0.50002 0.50776 0.51200 0.52009 0.52941 0.53900 0.55367 0.55928 0.56560 0.57100 0.57943 0.63264 0.64454 0.75845 0.79400 0.81481 0.83574 0.84332 0.85978 0.86542 0.88356 0.89642 0.91617 0.92213 0.93749 0.95759 0.96561 0.96872 0.97604 0.98136 0.99449 0.99737 1.00347 1.01456 1.02091 1.02402 1.03033 1.05210 1.05632 1.06706 1.08164 1.08785 1.10091 1.10399 1.10959 1.11672 1.12293 1.14173 1.15076 1.15962 1.17029 1.17760 1.17914 1.18372 1.18616 1.19568 1.20631 1.22108 1.24517 1.25144 1.25995 1.29548 1.35336 1.35604 1.41628 1.46246 1.50647 1.57362 1.75063 1.80491 22.44812 22.49780 22.53000 22.55506 22.56122 22.58511 22.60915 22.62978 22.63764 22.65254 22.65731 22.67209 22.68667 22.69716 22.69964 22.70039 41.54509 41.57079 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 O O 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 -0.256865 -0.239399 -0.382372 -0.444153 -0.379010 0.012289 -0.387392 -0.385565 -0.384268 0.029435 -0.388274 -0.382199 -0.328910 -0.372469 -0.353485 -0.715662 -0.356565 -0.696938 0.180086 0.229526 0.226332 0.212420 0.190070 0.197909 0.176798 0.191856 0.196436 0.192720 0.194393 0.192112 0.193257 0.181401 0.196040 0.226207 0.192124 0.191451 0.231042 0.180866 0.189231 0.188855 0.187629 0.187461 0.228030 0.201477 0.233122 0.194581 0.194558 0.214536 0.209579 0.209698 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 O O C C C C C C C C C C C C C C C C -0.256865 -0.239399 0.027240 -0.005401 0.008968 0.189087 0.000901 0.001547 0.001102 0.210836 0.033973 0.001375 0.082997 0.005617 0.021605 -0.053033 0.032574 -0.063125 0.00000 6.63832320e-01 3.72066428e-01 5.59602823e-01 2.41571295e+02 -2.95671031e-01 1.59664781e+02 3.70048482e-01 1.50794542e+00 1.45808614e+02 -16.3426 -1.2554 -0.0014 0.0003 0.0017 6.0478 16.1259 20.7181 24.1004 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 4.8296 20.2965 23.9607 40.1051 56.5293 61.3385 71.8064 95.1629 107.6958 117.0733 129.1051 134.4969 143.8592 151.9696 156.1132 174.7000 200.6808 218.8593 223.5791 266.1488 282.2164 288.0703 333.4342 383.1058 406.0262 418.7967 457.6879 474.0410 489.1521 505.1492 545.7641 632.5891 717.6104 719.9204 724.4624 734.2141 754.1721 785.0679 796.7733 826.5051 854.3858 870.1057 881.3891 887.4046 925.7788 932.0937 960.7277 974.2799 981.7440 983.3192 997.0740 1020.4964 1023.2956 1031.2202 1042.0215 1062.2976 1075.5532 1077.6717 1081.0236 1082.0936 1083.7399 1097.1465 1123.2883 1131.8357 1153.7850 1173.0458 1183.9160 1204.2418 1206.0041 1207.1866 1224.3338 1234.5133 1237.7195 1260.2976 1261.6480 1276.1685 1279.6063 1284.3428 1286.1721 1290.4723 1294.4764 1296.3679 1297.8829 1300.5191 1315.1674 1334.9272 1342.2346 1350.0214 1353.1223 1355.3668 1356.5693 1359.2427 1363.1568 1384.1396 1388.1316 1392.4538 1433.5127 1451.2470 1458.5922 1459.1632 1459.3555 1462.7364 1463.0993 1464.2243 1466.8327 1472.1595 1475.4797 1477.7585 1478.8875 1482.9114 1486.8711 1488.8678 2865.8691 2907.5131 2931.3286 2948.0105 2948.3302 2949.9996 2950.3971 2952.6950 2956.8799 2961.4740 2964.9727 2967.5009 2970.9965 2980.8388 2984.2360 2989.1162 2989.6153 2992.6633 2997.3124 3000.3625 3007.3478 3018.6224 3029.0771 3037.2323 3042.5247 3062.5347 3067.4553 3069.3035 3069.3610 3084.6997 3089.2231 3097.9603 1.9998 2.8775 3.9283 3.7885 1.9641 2.5325 3.3395 1.7677 2.5705 3.3647 1.8533 4.4843 2.2020 2.2916 2.5945 2.3906 1.3465 2.2891 1.1321 3.2349 3.4546 2.0491 3.0150 2.9662 3.4086 4.7612 2.9504 2.5666 3.4706 2.6931 3.1469 3.0681 1.0587 1.0703 1.1262 1.2269 1.3430 1.4632 2.4859 1.4108 2.4096 1.6344 2.0265 1.9006 1.4685 2.6750 1.5254 1.4639 2.4249 1.9790 3.9842 3.1522 1.1569 3.5903 3.4944 3.0404 2.5877 2.2639 2.0921 2.5023 2.1701 2.0966 2.7921 1.9661 1.9202 2.1119 1.8269 1.3099 1.4650 1.4222 1.2945 1.3070 1.3661 1.3017 1.2837 1.0171 1.1837 1.0922 1.2233 1.0969 1.1254 1.1186 1.2193 1.2267 1.3275 1.3770 1.2635 1.4545 1.6907 1.5409 1.6212 1.6290 1.3141 1.4197 1.2180 1.5231 1.0964 1.0831 1.0473 1.0738 1.0723 1.0652 1.0710 1.0945 1.0795 1.0828 1.0430 1.0836 1.0502 1.0888 1.0935 1.0951 1.0825 1.0830 1.0696 1.0585 1.0585 1.0591 1.0590 1.0595 1.0597 1.0606 1.0625 1.0586 1.0365 1.0959 1.0968 1.0432 1.0982 1.0530 1.0988 1.0619 1.1016 1.1030 1.1029 1.1026 1.1036 1.1008 1.1006 1.0993 1.1029 1.0956 1.0993 1.1001 0.0000 0.0007 0.0013 0.0036 0.0037 0.0056 0.0101 0.0094 0.0176 0.0272 0.0182 0.0478 0.0269 0.0312 0.0373 0.0430 0.0319 0.0646 0.0333 0.1350 0.1621 0.1002 0.1975 0.2565 0.3311 0.4920 0.3641 0.3398 0.4893 0.4049 0.5523 0.7234 0.3212 0.3268 0.3483 0.3897 0.4501 0.5313 0.9298 0.5678 1.0363 0.7291 0.9275 0.8818 0.7415 1.3693 0.8295 0.8187 1.3770 1.1274 2.3337 1.9341 0.7137 2.2495 2.2355 2.0215 1.7637 1.5491 1.4405 1.7263 1.5017 1.4870 2.0757 1.4840 1.5061 1.7122 1.5087 1.1192 1.2554 1.2211 1.1433 1.1736 1.2330 1.2182 1.2039 0.9759 1.1419 1.0615 1.1923 1.0763 1.1111 1.1076 1.2102 1.2224 1.3528 1.4457 1.3412 1.5619 1.8239 1.6678 1.7578 1.7732 1.4387 1.6026 1.3828 1.7400 1.3274 1.3440 1.3128 1.3471 1.3455 1.3428 1.3508 1.3825 1.3685 1.3826 1.3379 1.3942 1.3533 1.4106 1.4244 1.4303 5.2382 5.3941 5.4149 5.4202 5.4211 5.4304 5.4315 5.4422 5.4589 5.4802 5.5035 5.4925 5.3907 5.7370 5.7548 5.4915 5.7833 5.5565 5.8163 5.6324 5.8701 5.9215 5.9623 5.9926 6.0188 6.0831 6.1015 6.1018 6.1220 6.1424 6.1810 6.2209 0.0551 0.0840 0.2630 0.3008 0.1827 0.3934 0.3840 0.0567 0.8549 0.4664 0.0590 0.2525 0.2529 0.5548 0.8762 1.5033 0.2520 2.6766 0.0235 0.6655 0.5900 3.6318 1.2531 1.3737 2.7553 1.7033 2.2973 1.6977 1.9850 4.3725 1.9010 2.1971 18.1358 0.3010 3.5727 6.0879 5.1655 13.9279 7.1738 7.3698 7.6899 2.5424 36.8291 5.3201 26.9093 53.8474 11.6380 13.7261 2.3246 5.5841 14.9658 1.8997 0.6717 21.4578 6.7098 6.1997 7.4278 18.1114 0.3461 36.5680 4.6453 77.0237 13.9576 17.5688 35.0563 4.6325 1.7513 18.2667 2.5853 4.3331 7.4833 0.8361 4.3657 0.6757 1.1107 0.3063 1.2891 2.8461 1.4912 2.2752 0.2715 1.5931 19.0420 4.2543 1.5485 5.0051 25.2486 2.2932 0.8679 8.4205 3.5742 4.8827 0.2707 32.1553 11.1331 10.6161 9.1485 5.2607 10.9395 0.0024 0.1524 0.3142 0.0431 9.9881 0.3185 0.4208 12.2197 1.1142 7.8766 1.2751 3.1834 39.2142 64.1348 47.6186 88.9398 0.2071 0.1398 0.3564 0.2126 3.2650 1.1647 23.5427 79.4803 224.5037 37.6413 0.6361 0.9449 10.0799 1.2725 50.8002 0.9503 24.8473 2.5599 6.0859 1.0629 27.0620 225.4844 26.6373 94.2848 53.4012 72.6854 33.8975 36.2575 31.9909 8 8 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 0.00 0.01 -0.05 -0.01 0.02 0.05 0.00 -0.02 0.02 0.00 0.00 -0.01 0.00 -0.04 0.04 0.00 -0.01 0.00 0.00 -0.02 0.02 0.00 -0.06 0.08 0.00 -0.01 0.01 0.01 0.00 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