Gaussian 09 GINC-KIMIK2065 CBGUSER 000033183 EM64L-G09RevD.01 2-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 336.28319999999974 0 1 AuxInfo=1/0/N:21,23,24,25,16,14,12,10,8,9,11,13,15,17,18,20,19,22,7,4,5,6,2,3,1/CRV:14.3,15.3,16.3,17.3,18.3,19.2,23.1,24.1/rA:55SO1O1NNNN2CCCCCCCCCC3C3C3C3CC3CCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s8;s8;s9;s10;s11;s12;s1s13;s14;s4;s5s7s17;s1s4s7;s2s6s17;s16;s3s5s6;s4;s5;s6;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s21;s21;s21;s23;s23;s23;s24;s24;s24;s25;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-30436.inp" -scrdir="/scratch/" chk=000033183.chk nprocshared=4 mem=3GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000033183 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 32 16 16 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 1 1 2 3 4 4 4 5 5 5 6 6 6 7 7 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 16 16 16 17 17 21 21 21 23 23 23 24 24 24 25 25 25 15 19 20 22 17 19 23 18 22 24 20 22 25 18 19 9 10 26 27 11 28 29 12 30 31 13 32 33 14 34 35 15 36 37 16 38 39 40 41 21 42 43 18 20 44 45 46 47 48 49 50 51 52 53 54 55 1.8154 1.7664 1.2281 1.2362 1.3654 1.3711 1.4466 1.3881 1.4175 1.4577 1.4204 1.4417 1.4591 1.3691 1.317 1.5302 1.5305 1.0967 1.0966 1.5314 1.0972 1.097 1.5305 1.0969 1.0967 1.5319 1.0971 1.0971 1.5303 1.0966 1.0967 1.5267 1.0972 1.0972 1.5302 1.0971 1.0972 1.0955 1.0955 1.5209 1.0965 1.0965 1.3682 1.427 1.0944 1.0945 1.0946 1.0932 1.0896 1.0933 1.0944 1.0944 1.0929 1.0947 1.0922 1.0947 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 15 17 17 19 18 18 22 20 20 22 18 9 9 9 10 10 26 8 8 8 11 11 28 8 8 8 12 12 30 9 9 9 13 13 32 10 10 10 14 14 34 11 11 11 15 15 36 12 12 12 16 16 38 1 1 1 13 13 40 14 14 14 21 21 42 4 4 18 5 5 7 1 1 4 2 2 6 16 16 16 44 44 45 3 3 5 4 4 4 47 47 48 5 5 5 50 50 51 6 6 6 53 53 54 1 4 4 4 5 5 5 6 6 6 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 21 21 21 22 22 22 23 23 23 23 23 23 24 24 24 24 24 24 25 25 25 25 25 25 19 19 23 23 22 24 24 22 25 25 19 10 26 27 26 27 27 11 28 29 28 29 29 12 30 31 30 31 31 13 32 33 32 33 33 14 34 35 34 35 35 15 36 37 36 37 37 16 38 39 38 39 39 13 40 41 40 41 41 21 42 43 42 43 43 18 20 20 7 17 17 4 7 7 6 17 17 44 45 46 45 46 46 5 6 6 47 48 49 48 49 49 50 51 52 51 52 52 53 54 55 54 55 55 99.8521 106.9523 125.9384 127.1093 119.5169 120.2417 120.2414 126.7367 116.6355 116.6278 104.2568 111.2065 109.3912 109.5945 109.546 109.8259 107.1884 113.4527 109.3253 109.1595 108.7851 109.16 106.7398 111.3376 109.518 109.6026 109.4535 109.6705 107.1648 113.4552 108.8745 109.0655 109.1945 109.2684 106.7657 111.2087 109.7612 109.6029 109.4296 109.5589 107.1917 110.8152 109.039 109.0701 110.2856 110.1283 107.4256 113.3443 109.4096 109.1044 108.9569 109.0707 106.7428 110.5285 109.1109 109.1115 109.867 109.8841 108.2972 113.5202 109.3194 109.326 108.6616 108.9649 106.8311 105.0575 130.3756 124.5669 126.4089 121.9036 111.6875 122.5359 125.4182 112.0459 124.849 123.6734 111.4776 110.348 110.8572 110.893 108.1842 108.1691 108.2923 122.3742 121.8275 115.7983 108.0298 111.8508 108.3597 109.696 110.4612 108.4404 108.9167 108.9118 111.6897 109.653 108.8217 108.8287 108.6115 112.8821 108.5702 109.2509 108.1541 109.262 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 19 19 19 15 15 19 19 23 23 17 17 23 23 17 17 17 19 19 19 22 22 24 24 18 18 24 24 18 18 18 22 22 22 22 22 25 25 20 20 25 25 20 20 20 22 22 22 19 19 18 18 10 10 10 26 26 26 27 27 27 9 9 9 26 26 26 27 27 27 8 8 8 28 28 28 29 29 29 8 8 8 30 30 30 31 31 31 9 9 9 32 32 32 33 33 33 10 10 10 34 34 34 35 35 35 11 11 11 36 36 36 37 37 37 12 12 12 38 38 38 39 39 39 14 14 14 42 42 42 43 43 43 4 4 20 20 4 4 18 18 1 1 1 1 1 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 15 15 15 19 19 17 17 17 17 19 19 19 19 23 23 23 23 23 23 18 18 18 18 22 22 22 22 24 24 24 24 24 24 20 20 20 20 22 22 22 22 25 25 25 25 25 25 18 18 19 19 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 21 21 21 21 21 21 21 21 21 18 18 18 18 20 20 20 20 13 40 41 4 7 18 20 18 20 1 7 1 7 47 48 49 47 48 49 7 17 7 17 3 6 3 6 50 51 52 50 51 52 2 17 2 17 3 5 3 5 53 54 55 53 54 55 5 17 1 4 11 28 29 11 28 29 11 28 29 12 30 31 12 30 31 12 30 31 13 32 33 13 32 33 13 32 33 14 34 35 14 34 35 14 34 35 15 36 37 15 36 37 15 36 37 16 38 39 16 38 39 16 38 39 1 40 41 1 40 41 1 40 41 21 42 43 21 42 43 21 42 43 44 45 46 44 45 46 44 45 46 5 7 5 7 2 6 2 6 179.999 59.0821 -59.0627 179.9802 0.0044 -0.0029 179.9576 -179.9859 -0.0254 -179.9743 0.0044 0.0084 179.9871 67.9734 -171.2033 -51.7205 -112.0062 8.8171 128.2999 179.9893 0.0289 -0.0144 -179.9749 179.9188 -0.0582 -0.0775 179.9456 59.7476 -59.805 179.9686 -120.2562 120.1912 -0.0352 179.944 -0.0348 -0.0542 179.9669 -179.9121 0.065 0.0862 -179.9367 -121.6832 -0.3682 120.9321 58.3183 179.6334 -59.0663 -179.962 0.0019 179.9741 -0.0038 177.048 55.4392 -60.9821 55.9157 -65.6931 177.8856 -61.3322 177.059 60.6377 -178.4644 -57.2783 60.0196 -57.4229 63.7633 -178.9389 60.0507 -178.7631 -61.4652 178.9953 57.1862 -58.9623 -59.0945 179.0964 62.9479 57.0257 -64.7834 179.0681 178.6741 57.4388 -60.0344 57.4503 -63.785 178.7418 -59.8495 178.9152 61.442 -178.6224 59.8059 -57.2262 -56.992 -178.5637 64.4043 59.4481 -62.1236 -179.1556 178.7358 56.9188 -59.5223 -59.835 178.348 61.9069 57.4185 -64.3984 179.1605 -179.8397 -59.3737 59.6824 -59.0034 61.4626 -179.4812 59.3891 179.8551 -61.0887 177.0648 55.5731 -61.0487 -60.8656 177.6427 61.0208 55.3041 -66.1877 177.1905 179.9177 60.0839 -60.2443 -58.2236 -178.0574 61.6144 57.8306 -62.0032 177.6686 179.9665 0.0007 0.003 -179.9628 0.0661 -179.9547 -179.9801 -0.001 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 310 330 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 55 55 55 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= 23005 NPrTT= 114140 LenC2= 15180 LenP2D= 45583. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 318 RedAO= T EigKep= 1.24D-03 NBF= 318 NBsUse= 318 1.00D-06 EigRej= -1.00D+00 NBFU= 318 Using GEDIIS/GDIIS optimizer. local minimum Step number 19 out of a maximum of 310 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00082 0.00221 0.00264 0.00348 0.00356 0.00362 0.00365 0.00371 0.00385 0.00478 0.00509 0.00672 0.00788 0.00929 0.01005 0.01175 0.01278 0.01403 0.01617 0.01842 0.02062 0.02120 0.02423 0.02800 0.03172 0.03457 0.03458 0.03462 0.03476 0.03509 0.03541 0.03659 0.03751 0.04208 0.04669 0.04811 0.04812 0.04813 0.04818 0.04826 0.04867 0.04889 0.05061 0.05082 0.05538 0.05616 0.07567 0.07609 0.07661 0.07766 0.07790 0.08052 0.08151 0.08335 0.08412 0.08434 0.08451 0.08456 0.08462 0.08469 0.10772 0.12116 0.12227 0.12270 0.12285 0.12286 0.12301 0.12342 0.12480 0.13931 0.15210 0.15969 0.15984 0.16000 0.16001 0.16002 0.16007 0.16011 0.16159 0.16228 0.16761 0.17754 0.19261 0.21488 0.21904 0.21908 0.21910 0.21932 0.21984 0.22055 0.22216 0.22507 0.23971 0.24777 0.25001 0.25004 0.25017 0.25061 0.25107 0.25185 0.25544 0.25738 0.26516 0.28281 0.29161 0.29232 0.29305 0.29375 0.29385 0.29401 0.29422 0.29848 0.30214 0.30866 0.33979 0.33992 0.33996 0.33998 0.34002 0.34006 0.34021 0.34029 0.34035 0.34051 0.34055 0.34059 0.34061 0.34074 0.34110 0.34145 0.34211 0.34231 0.34257 0.34291 0.34300 0.34307 0.34312 0.34317 0.34369 0.34496 0.34628 0.34679 0.34854 0.35498 0.36905 0.37211 0.37554 0.39241 0.39846 0.41286 0.42939 0.44182 0.46666 0.47594 0.50720 0.52498 0.60559 0.87526 0.91524 RFO step: Lambda=-1.12407931D-08. 1 2 0.00077107 0.00000026 0.00000020 0.00000014 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 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 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0.00033 0.00032 0.00034 0.00035 0.00033 0.00034 0.00035 -0.00018 -0.00015 -0.00016 -0.00019 -0.00015 -0.00017 -0.00017 -0.00014 -0.00015 0.00023 0.00025 0.00025 0.00023 0.00025 0.00024 0.00022 0.00024 0.00023 -0.00017 -0.00016 -0.00017 -0.00018 -0.00018 -0.00018 -0.00019 -0.00019 -0.00019 0.00008 -0.00004 -0.00006 -0.00018 -0.00011 -0.00002 0.00008 0.00016 3.60446 3.39507 2.40634 2.38993 2.66541 2.62222 2.78225 2.61980 2.67686 2.78715 2.72613 2.68996 2.79858 2.62036 2.57883 2.91994 2.92045 2.09798 2.09790 2.92110 2.09732 2.09759 2.92029 2.09797 2.09806 2.92636 2.09670 2.09681 2.92045 2.09823 2.09815 2.90093 2.09335 2.09441 2.92116 2.09824 2.09819 2.08073 2.08183 2.91798 2.09635 2.09620 2.65273 2.71455 2.08932 2.09097 2.09108 2.08661 2.08656 2.08011 2.08442 2.08442 2.07798 2.08286 2.07825 2.08310 1.72411 1.85213 2.21108 2.21998 2.08996 2.10442 2.08881 2.21771 2.05385 2.01163 1.81112 1.97728 1.90809 1.90724 1.90608 1.90678 1.85434 1.97378 1.90769 1.90709 1.90772 1.90810 1.85574 1.97737 1.90745 1.90738 1.90688 1.90670 1.85401 1.96721 1.90793 1.90667 1.90934 1.91159 1.85790 1.97877 1.90728 1.90690 1.90628 1.90669 1.85378 1.94028 1.91046 1.90549 1.91683 1.92262 1.86666 1.97826 1.90822 1.90845 1.90565 1.90553 1.85361 1.90197 1.86166 1.86312 1.96721 1.96523 1.89893 1.97212 1.90511 1.90506 1.91151 1.91211 1.85419 1.83668 2.28977 2.15674 2.20351 2.12566 1.95401 2.12183 2.19050 1.97084 2.12574 2.21542 1.94202 1.94705 1.93716 1.93661 1.88129 1.88127 1.87766 2.13101 2.11789 2.03428 1.92399 1.92548 1.88376 1.90355 1.91421 1.91279 1.92172 1.92117 1.87681 1.89659 1.92365 1.92405 1.92084 1.87260 1.92138 1.93075 1.88905 1.92953 3.04579 0.91743 -1.11053 3.11044 -0.03721 0.00104 -3.14042 -3.14157 0.00016 3.13442 -0.00181 -0.00615 3.14080 2.10387 -2.07592 0.01355 -1.03894 1.06445 -3.12927 -3.13991 0.00067 -0.00111 3.13947 3.13999 -0.00156 0.00116 -3.14039 1.05138 -1.03917 -3.13557 -2.09301 2.09964 0.00323 -3.14142 0.00007 0.00109 -3.14062 -3.14032 0.00123 0.00038 -3.14125 -2.11066 -0.00889 2.09171 1.03173 3.13350 -1.04908 3.13961 -0.00105 -3.13422 0.00177 3.12809 0.99859 -1.02553 0.99802 -1.13148 3.12757 -1.02473 3.12895 1.10483 3.13211 -1.02038 1.00169 -1.01989 1.11081 3.13289 1.00149 3.13219 -1.12892 3.11919 0.99188 -1.03472 -1.03451 3.12137 1.09477 0.99019 -1.13711 3.11947 3.13702 1.00626 -1.01517 1.00600 -1.12475 3.13701 -1.01537 3.13705 1.11563 3.10913 0.98845 -1.04943 -1.04755 3.11495 1.07707 0.98263 -1.13805 3.10725 3.13892 1.00865 -1.01397 -1.01295 3.13996 1.11734 1.00781 -1.12247 3.13810 3.09399 -1.12608 1.03027 -1.07224 0.99088 -3.13595 0.97938 3.04250 -1.08433 -3.14081 1.01100 -1.00871 -1.00910 -3.14048 1.12300 1.01046 -1.12092 -3.14063 -3.13593 1.04888 -1.03796 -1.00814 -3.10652 1.08983 1.01911 -1.07927 3.11708 -3.14070 0.00000 0.00077 3.14148 -0.00135 3.14036 3.14039 -0.00108 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000016 0.000004 0.003994 0.000771 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.621437e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 1 1 2 3 4 4 4 5 5 5 6 6 6 7 7 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 16 16 16 17 17 21 21 21 23 23 23 24 24 24 25 25 25 15 19 20 22 17 19 23 18 22 24 20 22 25 18 19 9 10 26 27 11 28 29 12 30 31 13 32 33 14 34 35 15 36 37 16 38 39 40 41 21 42 43 18 20 44 45 46 47 48 49 50 51 52 53 54 55 1.9074 1.7966 1.2734 1.2647 1.4105 1.3876 1.4723 1.3863 1.4165 1.4749 1.4426 1.4235 1.4809 1.3866 1.3647 1.5452 1.5454 1.1102 1.1102 1.5458 1.1099 1.11 1.5454 1.1102 1.1102 1.5486 1.1095 1.1096 1.5454 1.1103 1.1103 1.5351 1.1078 1.1083 1.5458 1.1103 1.1103 1.1011 1.1017 1.5441 1.1093 1.1093 1.4038 1.4365 1.1056 1.1065 1.1066 1.1042 1.1042 1.1007 1.103 1.103 1.0996 1.1022 1.0998 1.1023 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 15 17 17 19 18 18 22 20 20 22 18 9 9 9 10 10 26 8 8 8 11 11 28 8 8 8 12 12 30 9 9 9 13 13 32 10 10 10 14 14 34 11 11 11 15 15 36 12 12 12 16 16 38 1 1 1 13 13 40 14 14 14 21 21 42 4 4 18 5 5 7 1 1 4 2 2 6 16 16 16 44 44 45 3 3 5 4 4 4 47 47 48 5 5 5 50 50 51 6 6 6 53 53 54 1 4 4 4 5 5 5 6 6 6 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 21 21 21 22 22 22 23 23 23 23 23 23 24 24 24 24 24 24 25 25 25 25 25 25 19 19 23 23 22 24 24 22 25 25 19 10 26 27 26 27 27 11 28 29 28 29 29 12 30 31 30 31 31 13 32 33 32 33 33 14 34 35 34 35 35 15 36 37 36 37 37 16 38 39 38 39 39 13 40 41 40 41 41 21 42 43 42 43 43 18 20 20 7 17 17 4 7 7 6 17 17 44 45 46 45 46 46 5 6 6 47 48 49 48 49 49 50 51 52 51 52 52 53 54 55 54 55 55 98.7849 106.1203 126.682 127.1977 119.7458 120.5739 119.68 127.0654 117.6761 115.2585 103.7696 113.2904 109.3259 109.2764 109.2093 109.2507 106.246 113.09 109.3031 109.2675 109.3033 109.3263 106.3262 113.2945 109.288 109.2854 109.256 109.2459 106.2273 112.7121 109.3162 109.2442 109.3982 109.5249 106.4503 113.3761 109.2783 109.2569 109.2204 109.2459 106.2137 111.1714 109.4616 109.1752 109.8239 110.1592 106.9515 113.3452 109.3329 109.3461 109.1861 109.1778 106.2042 108.9739 106.6639 106.75 112.7138 112.5996 108.8007 112.9943 109.1552 109.1506 109.5219 109.5557 106.2376 105.232 131.196 123.572 126.251 121.7913 111.9576 121.5743 125.5047 112.9203 121.7947 126.9355 111.2699 111.5581 110.9908 110.9595 107.7901 107.7885 107.5819 122.0977 121.3468 116.5555 110.2378 110.3187 107.9318 109.0677 109.6754 109.5948 110.107 110.0753 107.5333 108.6662 110.2168 110.2398 110.0542 107.2916 110.0893 110.6274 108.2348 110.55 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 19 19 19 15 15 19 19 23 23 17 17 23 23 17 17 17 19 19 19 22 22 24 24 18 18 24 24 18 18 18 22 22 22 22 22 25 25 20 20 25 25 20 20 20 22 22 22 19 19 18 18 10 10 10 26 26 26 27 27 27 9 9 9 26 26 26 27 27 27 8 8 8 28 28 28 29 29 29 8 8 8 30 30 30 31 31 31 9 9 9 32 32 32 33 33 33 10 10 10 34 34 34 35 35 35 11 11 11 36 36 36 37 37 37 12 12 12 38 38 38 39 39 39 14 14 14 42 42 42 43 43 43 4 4 20 20 4 4 18 1 1 1 1 1 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 15 15 15 19 19 17 17 17 17 19 19 19 19 23 23 23 23 23 23 18 18 18 18 22 22 22 22 24 24 24 24 24 24 20 20 20 20 22 22 22 22 25 25 25 25 25 25 18 18 19 19 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 21 21 21 21 21 21 21 21 21 18 18 18 18 20 20 20 13 40 41 4 7 18 20 18 20 1 7 1 7 47 48 49 47 48 49 7 17 7 17 3 6 3 6 50 51 52 50 51 52 2 17 2 17 3 5 3 5 53 54 55 53 54 55 5 17 1 4 11 28 29 11 28 29 11 28 29 12 30 31 12 30 31 12 30 31 13 32 33 13 32 33 13 32 33 14 34 35 14 34 35 14 34 35 15 36 37 15 36 37 15 36 37 16 38 39 16 38 39 16 38 39 1 40 41 1 40 41 1 40 41 21 42 43 21 42 43 21 42 43 44 45 46 44 45 46 44 45 46 5 7 5 7 2 6 2 174.4751 52.5287 -63.6644 178.2347 -2.1042 0.0644 -179.9372 -180.005 -0.0067 179.5855 -0.1149 -0.3445 179.955 120.5453 -118.9375 0.7785 -59.5385 60.9787 -179.3053 -179.9091 0.0405 -0.0694 179.8802 179.8951 -0.0907 0.054 -179.9319 60.2531 -59.5264 -179.6415 -119.9071 120.3134 0.1983 -179.9836 0.0146 0.0674 -179.9344 -179.9214 0.0646 0.0287 -179.9854 -120.9974 -0.5718 119.7804 59.0476 179.4732 -60.1746 179.8851 -0.0687 -179.5733 0.1132 179.2322 57.2209 -58.7528 57.1884 -64.8228 179.2035 -58.7069 179.2819 63.3082 179.4616 -58.4594 57.3974 -58.4297 63.6494 179.5062 57.3863 179.4653 -64.6779 178.734 56.8475 -59.269 -59.2548 178.8587 62.7421 56.7519 -65.1346 178.7488 179.7283 57.6464 -58.1727 57.6314 -64.4505 179.7304 -58.1855 179.7326 63.9135 178.1707 56.6656 -60.0959 -59.9892 178.5057 61.7442 56.3323 -65.1728 178.0657 179.8295 57.773 -58.1151 -58.0564 179.8871 63.9991 57.7243 -64.3322 179.7798 177.2828 -64.511 59.0394 -61.424 56.7822 -179.6674 56.1245 174.3307 -62.1189 -179.9688 57.9113 -57.809 -57.8305 -179.9504 64.3293 57.8821 -64.2378 -179.9581 -179.666 60.1057 -59.4609 -57.7519 -177.9803 62.4532 58.4016 -61.8268 178.6067 -179.9537 0.0025 0.0478 180.0039 -0.0713 179.9306 179.9268 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 336.28319999999974 AuxInfo=1/0/N:21,23,24,25,16,14,12,10,8,9,11,13,15,17,18,20,19,22,7,4,5,6,2,3,1/CRV:14.3,15.3,16.3,17.3,18.3,19.2,23.1,24.1/rA:55SO1O1NNNN2CCCCCCCCCC3C3C3C3CC3CCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s8;s8;s9;s10;s11;s12;s1s13;s14;s4;s5s7s17;s1s4s7;s2s6s17;s16;s3s5s6;s4;s5;s6;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s21;s21;s21;s23;s23;s23;s24;s24;s24;s25;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5532961 0.0415387 0.0387633 -14.05250 -14.00291 -10.03876 -10.01268 -9.99282 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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 54 H 1S 2S 55 H 1S 2S 1 -4.5267 -1.1319 0.0159 4.6661 -180.8736 -164.7316 -157.2854 -6.8620 -0.2435 0.0453 -13.2434 2.8986 10.3448 -6.8620 -0.2435 0.0453 27.5601 6.3997 0.6300 -7.3495 -10.4406 3.0838 46.2470 16.2433 -0.4664 0.8074 -34380.6409 -2494.2099 -245.7534 -50.5722 -49.9398 -176.0047 2.3213 -4.7719 -0.6106 -6455.4464 -5424.2742 -445.1537 -5.9267 -3.0287 36.1429 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 336.28319999999974 AuxInfo=1/0/N:21,23,24,25,16,14,12,10,8,9,11,13,15,17,18,20,19,22,7,4,5,6,2,3,1/CRV:14.3,15.3,16.3,17.3,18.3,19.2,23.1,24.1/rA:55SO1O1NNNN2CCCCCCCCCC3C3C3C3CC3CCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s8;s8;s9;s10;s11;s12;s1s13;s14;s4;s5s7s17;s1s4s7;s2s6s17;s16;s3s5s6;s4;s5;s6;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s21;s21;s21;s23;s23;s23;s24;s24;s24;s25;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5378994 0.0402666 0.0375861 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= 280 280 280 281 281 MxSgAt= 55 MxSgA2= 55. 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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= 23005 NPrTT= 114140 LenC2= 14994 LenP2D= 44977. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 318 RedAO= T EigKep= 1.34D-03 NBF= 318 NBsUse= 318 1.00D-06 EigRej= -1.00D+00 NBFU= 318 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= 278 278 279 280 280 MxSgAt= 55 MxSgA2= 55. 1 Closed 1 0 1 -1469.30444779328 -1469.04587530110 0.258572492184 -1469.72814280315 -0.682267502047 -1469.80310047313 -0.074957669986 -1469.94088523586 -0.137784762724 -1469.96685680220 -0.025971566342 -1469.96933393552 -0.002477133318 -1469.96978406705 -0.000450131537 -1469.96983055054 -0.000046483489 -1469.96983568036 -0.000005129819 -1469.96983472731 0.000000953056 -1469.96983706276 -0.000002335457 -1469.96983863505 -0.000001572289 -1469.96983885267 -0.000000217621 -1469.96983886135 -0.000000008678 -1469.96983886173 -0.000000000383 -1469.96983886180 -0.000000000064 -1469.96983886179 0.000000000006 -1469.96983886 18 1.465230490404e+03 -7.856515966282e+03 2.713996553031e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 325848 IEndB= 325848 NGot= 402653184 MDV= 402445419 LenX= 402445419 LenY= 402343854 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. -1.78095783e+00 -4.45341411e-01 6.26653304e-03 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 16 8 8 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.004763671 -0.029773051 0.000087210 0.043961922 -0.046031880 -0.000421494 0.017670338 0.029780555 0.000086284 -0.015952227 -0.029491807 -0.002644210 0.012179753 -0.003232891 -0.000068910 -0.006010631 0.001093163 0.000242504 -0.013395774 0.042072203 0.000366006 0.001890605 -0.009367275 -0.000934184 0.005164957 0.001955371 -0.000276631 0.002512419 0.011218692 0.000187888 -0.000674414 0.000037604 0.000924357 -0.004643421 -0.008699582 0.000474372 -0.000372424 -0.001577635 0.000061338 -0.002403533 0.005661419 0.000077813 -0.016790714 0.018267707 -0.000294652 0.002386727 0.000173077 -0.000370101 0.021242060 0.005900899 0.000090410 -0.001553478 0.034346847 0.000337136 -0.005850045 -0.024642122 -0.000041119 -0.036422778 0.031818864 0.000174954 -0.003012239 0.000087510 0.000205423 -0.013632803 -0.032801307 -0.000126792 0.007623166 -0.005244380 -0.000067266 -0.005299548 0.002583403 0.000021199 0.007839125 0.014759611 -0.000061885 0.000731519 0.005601670 -0.005793990 0.000718343 0.005087556 0.006048857 -0.002075211 -0.005109119 -0.005971998 -0.001173127 -0.005392322 0.006075619 -0.000793370 -0.004934995 -0.005939660 -0.001345711 -0.005157973 0.005736301 0.001493337 0.005569767 0.005946370 0.000993738 0.005273238 -0.006029234 0.001583354 0.005293727 -0.005718221 0.000993865 0.005213841 0.006164036 -0.000495130 -0.005081689 -0.005056426 -0.000608567 -0.005045513 0.005095937 -0.000908787 -0.005875800 0.005759861 -0.000817304 -0.005129942 -0.006425449 0.003025575 0.003262738 -0.002840412 0.003027202 0.003125333 0.002832474 0.002675570 0.006199782 -0.005195129 0.001732943 0.005148044 0.006323386 -0.006785749 0.003726916 -0.000055192 -0.002719960 -0.005370206 0.004950579 -0.001798615 -0.004251246 -0.005971412 0.005082868 -0.007296248 0.002516509 -0.008523410 -0.001251744 0.000004213 0.005951165 -0.004575354 -0.000427479 -0.006081261 0.001060479 0.003283311 -0.006110551 0.001121986 -0.003229859 0.007581155 -0.000187721 -0.000043277 0.004626436 0.003691217 0.003613224 -0.005960383 -0.007267090 -0.000015601 0.004759357 0.003655670 -0.003666989 0.046031880 0.010614807 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1469.99214932636 -1469.99216332514 -0.000013998784 -1469.99216322748 0.000000097661 -1469.99216336222 -0.000000134736 -1469.99216338113 -0.000000018910 -1469.99216338286 -0.000000001733 -1469.99216338298 -0.000000000120 -1469.99216338295 0.000000000032 -1469.99216338 8 1.463643974202e+03 -7.791126983280e+03 2.682282461440e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 325848 IEndB= 325848 NGot= 402653184 MDV= 402445419 LenX= 402445419 LenY= 402343854 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 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-9.939837 -9.932081 -9.920198 -9.911963 -9.903126 -9.896248 -9.892129 -9.889522 -9.888250 -9.887634 -9.886338 -9.879591 -7.714896 -5.738328 -5.732700 -5.724280 -0.984260 -0.964627 -0.949026 -0.893915 -0.856229 -0.833751 -0.764302 -0.739247 -0.726704 -0.712493 -0.693704 -0.672490 -0.669593 -0.655645 -0.645901 -0.623939 -0.595034 -0.584850 -0.573806 -0.545758 -0.530013 -0.528614 -0.520365 -0.514953 -0.510260 -0.485150 -0.459892 -0.454439 -0.442582 -0.428741 -0.427267 -0.424951 -0.408446 -0.406401 -0.403946 -0.403768 -0.385929 -0.381751 -0.380196 -0.379780 -0.374524 -0.373766 -0.365041 -0.357838 -0.352990 -0.352338 -0.351146 -0.344966 -0.342261 -0.340534 -0.330882 -0.323701 -0.314026 -0.304107 -0.302208 -0.299334 -0.289702 -0.289427 -0.287916 -0.279477 -0.278431 -0.273200 -0.261392 -0.260183 -0.250964 -0.235989 -0.230261 -0.224712 -0.212477 -0.186950 -0.067868 -0.025774 -0.022936 -0.009113 0.012285 0.064876 0.075106 0.076393 0.078108 0.080865 0.086901 0.089696 0.092007 0.096046 0.102165 0.105700 0.108505 0.109583 0.123948 0.128433 0.129824 0.131437 0.144801 0.147045 0.148131 0.148789 0.153202 0.155690 0.158548 0.159851 0.168792 0.171143 0.171325 0.175663 0.177166 0.177186 0.180988 0.181295 0.182894 0.189832 0.192379 0.194375 0.195348 0.199416 0.202675 0.205041 0.209064 0.209847 0.219907 0.225909 0.227328 0.229151 0.230004 0.239441 0.240990 0.241815 0.247431 0.256065 0.259554 0.263342 0.269166 0.270880 0.275077 0.278483 0.284012 0.291034 0.292777 0.297050 0.300125 0.302851 0.305372 0.307658 0.310571 0.321365 0.324992 0.325946 0.332802 0.337883 0.342158 0.344055 0.350651 0.358883 0.370448 0.375850 0.378696 0.380820 0.389107 0.391383 0.409546 0.418035 0.418789 0.425052 0.427565 0.430552 0.445180 0.446545 0.451625 0.464222 0.475189 0.476517 0.479363 0.485468 0.496535 0.499411 0.504493 0.508478 0.514461 0.525778 0.533758 0.542157 0.543440 0.568331 0.585275 0.588231 0.607838 0.620054 0.627975 0.642086 0.658956 0.662721 0.687869 0.692267 0.705772 0.743949 0.764864 0.775030 0.784164 0.788026 0.814592 0.820189 0.831538 0.843682 0.850634 0.866992 0.882494 0.888527 0.894908 0.904035 0.916942 0.929785 0.935469 0.943319 0.948954 0.961934 0.967149 0.973742 0.979692 1.000663 1.013610 1.015361 1.018115 1.023523 1.034649 1.046483 1.056259 1.064782 1.068204 1.078512 1.083866 1.087262 1.095336 1.098491 1.114149 1.117371 1.121491 1.137356 1.143467 1.157486 1.165075 1.167896 1.169561 1.173439 1.176863 1.183849 1.190623 1.218825 1.238546 1.265030 1.274626 1.284615 1.289782 1.371071 1.427543 1.444253 1.451456 1.456560 1.542266 1.547691 1.679758 1.715325 5.111343 5.140446 5.281594 7.462764 22.339478 22.394711 22.467014 22.478920 22.527488 22.533828 22.554014 22.564234 22.564429 22.592058 22.601264 22.618941 22.642070 22.659859 22.672503 22.682899 22.688780 22.704004 31.470196 31.489881 31.501341 31.571644 41.553680 41.565096 191.728818 121.095989 29.117676 29.117563 22.045205 22.044926 22.045743 22.046276 15.958985 15.956586 15.955245 15.952625 15.951459 15.956925 15.956944 15.957103 15.956998 15.957688 15.958138 15.958093 15.958092 15.958130 15.958937 15.958169 15.958258 15.957723 18.392404 17.451688 17.460717 17.472723 2.082016 2.002524 2.492873 2.194509 2.199768 2.048587 1.740390 1.467662 1.442710 1.540541 1.515137 1.606179 1.523431 1.709021 1.703990 1.556124 1.683920 1.691649 1.701862 1.480666 1.573253 1.267462 1.712024 1.237696 1.243392 1.770015 1.571986 1.097981 0.845528 1.104301 1.595669 0.900884 1.538153 0.924226 1.697584 1.168335 1.193315 0.988730 1.555886 1.133984 1.549768 1.095807 1.931608 1.172752 1.255447 1.250834 1.401570 1.243933 1.482765 1.718858 1.247134 1.079582 1.565628 1.234422 1.092740 1.600224 1.455023 1.265770 1.061361 1.171712 1.043387 1.012435 1.664312 1.560335 1.984028 2.342947 2.076757 1.871966 2.451487 1.916422 2.054150 2.218124 1.919943 2.106301 2.615654 1.873249 1.270611 1.473811 2.212774 1.041676 1.082017 1.320564 1.145221 1.553619 1.074184 1.186372 1.182604 1.561377 1.094227 1.272885 1.217185 1.555690 1.650423 0.837786 1.381846 1.826506 1.236842 1.397077 1.461941 0.920304 1.207561 1.282786 0.964599 1.560140 1.118803 1.210175 1.224714 0.998539 1.051284 1.102214 1.322871 1.129196 1.459245 1.569864 1.496135 1.414683 1.734277 1.368660 1.383397 1.365061 1.530526 1.532032 1.315380 1.504407 1.378501 1.627477 1.761440 1.559264 1.656299 1.585478 1.807260 1.942309 1.203837 1.264664 1.901559 1.230528 1.912791 1.740596 1.149276 1.714937 1.114306 1.331318 1.337979 1.663551 1.516593 2.570911 1.819555 1.922167 2.175466 1.738593 1.423246 2.257931 1.805582 1.751751 1.631617 1.353347 1.715469 1.808611 1.873681 1.488580 2.391236 2.426952 1.999847 2.406013 2.641312 1.672284 2.192056 2.672732 2.151975 1.817423 2.990122 2.258949 2.671993 2.465446 1.386910 2.577123 2.033882 2.511435 2.542590 3.203985 1.234351 2.445656 2.309058 2.447223 2.298266 2.288022 2.341970 2.467469 2.034757 2.170476 2.296559 2.304555 2.383180 2.329266 2.385811 2.592337 2.664726 2.830361 2.646222 2.518057 3.058837 2.823178 2.908147 2.985611 2.930046 2.985972 2.995574 2.735463 2.846838 2.803267 2.998846 3.072499 2.973102 3.082211 2.389194 3.058613 3.109003 2.895357 3.086403 2.930217 2.608880 2.618889 2.809117 2.794945 2.582234 2.547277 2.795428 2.578491 2.577002 2.543241 2.733698 2.650172 2.635972 2.716504 2.655650 2.661594 2.636243 2.779910 2.692432 2.582247 2.640110 2.580388 2.679546 2.751032 2.625369 2.627208 2.979060 2.879693 2.884747 2.868681 2.695047 2.737144 3.847308 4.069733 4.017599 2.891495 4.073253 3.139053 5.194992 5.210125 13.839028 13.880245 13.876059 29.806634 57.400006 57.403643 57.399982 57.415832 57.414456 57.393812 57.393336 57.412072 57.397060 57.410262 57.401143 57.403883 57.394552 57.382439 57.375866 57.376025 57.371211 57.396504 80.073062 80.072434 80.072166 80.069230 105.844557 105.843002 495.309668 1.463643974202D+03 PT11458.200S Tue May 2 22:13:31 2017 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 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|54 H 1S|2S|55 H 1S|2S 0.74101 1.22739 0.97731 1.00733 1.08242 0.81330 1.78868 1.79757 1.81110 0.21169 0.21062 0.20880 0.58486 0.69494 0.86350 0.25676 0.53519 0.90986 1.13243 0.85926 0.96687 0.85066 1.24643 1.11631 1.04986 0.36737 0.27789 0.38510 1.13246 0.85923 0.97051 0.84557 1.24872 1.08801 1.06690 0.38172 0.25615 0.39404 1.15909 0.83101 0.82804 0.68516 0.97908 1.00085 1.14682 0.03589 0.05620 0.39405 1.15911 0.83110 0.82058 0.70116 0.96250 0.97396 1.17580 0.05099 0.06569 0.41884 1.15922 0.83100 0.82576 0.71205 0.96954 0.95877 1.15189 0.11348 0.04616 0.44459 1.15960 0.83040 0.87291 0.73257 1.03786 1.00740 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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 54 H 1S 2S 55 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 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|54 H 1S|2S|55 H 1S|2S 0.74105 1.22733 0.97813 1.00701 1.08571 0.84373 1.78815 1.79634 1.81075 0.21200 0.21108 0.20919 0.57408 0.67481 0.85440 0.28102 0.54972 0.92375 1.13252 0.85919 0.97032 0.86999 1.20470 1.11492 1.05679 0.36681 0.31327 0.40059 1.13251 0.85920 0.97166 0.85971 1.24313 1.07095 1.06892 0.39249 0.26794 0.40455 1.15918 0.83101 0.82606 0.71945 0.96220 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0.51418 0.29075 0.51137 0.27285 0.51094 0.27925 0.51091 0.27936 0.50850 0.24554 0.50864 0.24551 0.50070 0.19889 0.50944 0.24616 0.50944 0.24647 0.50308 0.22430 0.50859 0.24195 0.50394 0.22750 0.50865 0.24220 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 S O O N N N N C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H 0.231744 -0.289098 -0.271064 -0.155462 -0.163720 -0.219837 -0.042717 -0.383196 -0.380767 -0.381737 -0.376428 -0.372688 -0.355590 -0.353377 -0.648660 -0.356653 0.115240 0.097720 -0.158312 0.153363 -0.696055 0.205898 -0.646439 -0.616048 -0.601310 0.194128 0.194187 0.196145 0.194873 0.193063 0.192706 0.198437 0.198214 0.189997 0.190026 0.216274 0.213290 0.187927 0.188117 0.289085 0.282854 0.194978 0.195072 0.215782 0.209809 0.209730 0.245966 0.245847 0.300411 0.244393 0.244098 0.272618 0.249460 0.268551 0.249153 0.00000 -2.08236468e+00 -5.03264520e-01 5.78245730e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -5.2928 -1.2792 0.1470 5.4472 -185.6816 -164.3974 -158.4403 -6.6860 0.1847 -0.1413 -16.1751 5.1090 11.0661 -6.6860 0.1847 -0.1413 -47.8173 1.8156 -1.4266 -11.2527 -7.6811 4.6218 40.6013 16.9871 1.9632 4.3561 -35550.1610 -2557.4100 -253.7973 33.1809 -6.1458 -200.5138 38.6240 26.2332 41.6776 -6661.1022 -5643.3817 -457.4708 15.1982 22.2942 44.4502 0 -1469.9921634 7.008E-9 7.293E-6 -12.0258098,3.7984339,8.2273759,-4.9709021,0.1373022,-0.1050537 C01 [X(C18H30N4O2S1)] -2.0823647 -0.5032645 0.0578246 @ 0.000000163 0.000001288 -0.000010155 -0.000003631 -0.000004662 -0.000004565 0.000005601 0.000007233 0.000016748 0.000010632 -0.000001571 -0.000012621 0.000004570 -0.000004548 0.000011174 -0.000004004 0.000012390 -0.000000487 -0.000002864 -0.000013173 -0.000015236 -0.000003352 -0.000000498 0.000002807 0.000000304 -0.000001232 -0.000002278 0.000001688 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0.000005821 -0.000000104 -0.000006246 -0.000000572 -0.000003424 0.000001155 0.000000403 0.000002688 0.000002352 -0.000005489 0.000003018 0.000000198 0.000003051 -0.000005416 -0.000002341 -0.000001411 0.000001802 0.000007105 0.000000966 -0.000001503 0.000006137 0.000000064 0.000000279 0.000008602 0.000001169 -0.000002902 0.000002552 0.000000053 0.000004187 0.000003515 -0.000004053 0.000005236 -0.000020915 0.000009965 -0.000005335 -0.000017937 0.000011525 -0.000002682 -0.000027629 -0.000000092 -0.000005614 0.000005539 0.000001596 0.000002535 0.000005834 0.000000953 -0.000000005 0.000009998 0.000005305 -0.000010838 0.000009207 0.000000090 -0.000000701 -0.000003310 -0.000009757 0.000011697 0.000009603 336.28319999999974 AuxInfo=1/0/N:21,23,24,25,16,14,12,10,8,9,11,13,15,17,18,20,19,22,7,4,5,6,2,3,1/CRV:14.3,15.3,16.3,17.3,18.3,19.2,23.1,24.1/rA:55SO1O1NNNN2CCCCCCCCCC3C3C3C3CC3CCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s8;s8;s9;s10;s11;s12;s1s13;s14;s4;s5s7s17;s1s4s7;s2s6s17;s16;s3s5s6;s4;s5;s6;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s21;s21;s21;s23;s23;s23;s24;s24;s24;s25;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2069 CBGUSER 000033183 EM64L-G09RevD.01 2-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 159 C1[X(C18H30N4O2S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 336.28319999999974 0 1 AuxInfo=1/0/N:21,23,24,25,16,14,12,10,8,9,11,13,15,17,18,20,19,22,7,4,5,6,2,3,1/CRV:14.3,15.3,16.3,17.3,18.3,19.2,23.1,24.1/rA:55SO1O1NNNN2CCCCCCCCCC3C3C3C3CC3CCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s8;s8;s9;s10;s11;s12;s1s13;s14;s4;s5s7s17;s1s4s7;s2s6s17;s16;s3s5s6;s4;s5;s6;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s21;s21;s21;s23;s23;s23;s24;s24;s24;s25;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-1027.inp" -scrdir="/scratch/" chk=000033183-Freq.chk nprocshared=4 mem=3GB #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 000033183 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 32 16 16 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000065 0.000017 0.064940 0.023143 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -8.909686e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2175.2083410232 318 732 318 99 99 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 55 55 55 1.00e+00 60 F C18H30N4O2S C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 336.28319999999974 AuxInfo=1/0/N:21,23,24,25,16,14,12,10,8,9,11,13,15,17,18,20,19,22,7,4,5,6,2,3,1/CRV:14.3,15.3,16.3,17.3,18.3,19.2,23.1,24.1/rA:55SO1O1NNNN2CCCCCCCCCC3C3C3C3CC3CCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s8;s8;s9;s10;s11;s12;s1s13;s14;s4;s5s7s17;s1s4s7;s2s6s17;s16;s3s5s6;s4;s5;s6;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s21;s21;s21;s23;s23;s23;s24;s24;s24;s25;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5378994 0.0402666 0.0375861 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= 23005 NPrTT= 114140 LenC2= 14994 LenP2D= 44977. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 318 RedAO= T EigKep= 1.34D-03 NBF= 318 NBsUse= 318 1.00D-06 EigRej= -1.00D+00 NBFU= 318 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= 280 280 280 280 280 MxSgAt= 55 MxSgA2= 55. 1 Closed 1 0 1 -1469.34530194540 -1468.34343670042 1.001865244986 -1469.38680655729 -1.043369856870 -1469.90473805965 -0.517931502368 -1469.90643728151 -0.001699221854 -1469.98788914315 -0.081451861645 -1469.99088455453 -0.002995411374 -1469.99160084362 -0.000716289096 -1469.99170403150 -0.000103187874 -1469.99172506213 -0.000021030638 -1469.99173330180 -0.000008239663 -1469.99217906041 -0.000445758616 -1469.99217967593 -0.000000615520 -1469.99218031888 -0.000000642947 -1469.99218139667 -0.000001077794 -1469.99218154352 -0.000000146850 -1469.99218155141 -0.000000007889 -1469.99218155150 -0.000000000092 -1469.99218155163 -0.000000000125 -1469.99218155158 0.000000000047 -1469.99218155 20 1.463643954703e+03 -7.791126900705e+03 2.682282423428e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 326380 IEndB= 326380 NGot= 402653184 MDV= 402444887 LenX= 402444887 LenY= 402343322 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 55. Will process 56 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=11111 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= 402652312 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 540000000 NMat= 168 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 168 NMatS0= 168 NMatT0= 0 NMatD0= 168 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 168 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 165 vectors produced by pass 0 Test12= 2.17D-14 1.00D-09 XBig12= 5.76D+02 1.63D+01. AX will form 165 AO Fock derivatives at one time. 165 vectors produced by pass 1 Test12= 2.17D-14 1.00D-09 XBig12= 3.03D+02 4.74D+00. 165 vectors produced by pass 2 Test12= 2.17D-14 1.00D-09 XBig12= 7.45D-01 6.74D-02. 164 vectors produced by pass 3 Test12= 2.17D-14 1.00D-09 XBig12= 4.27D-04 1.86D-03. 88 vectors produced by pass 4 Test12= 2.17D-14 1.00D-09 XBig12= 8.79D-08 2.61D-05. 16 vectors produced by pass 5 Test12= 2.17D-14 1.00D-09 XBig12= 7.82D-12 3.31D-07. 2 vectors produced by pass 6 Test12= 2.17D-14 1.00D-09 XBig12= 1.35D-15 3.47D-09. InvSVY: IOpt=1 It= 1 EMax= 3.55D-14 Solved reduced A of dimension 765 with 168 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 263.32 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 382.415 12.426 254.630 -1.527 1.024 152.923 553.074 -0.407 498.632 -4.214 1.085 262.175 (Enter /mnt/data/applications/G09/g09/l716.exe) PT6854.500S Tue May 2 22:42:24 2017 -88.11357 -18.74399 -18.74163 -14.08136 -14.06585 -14.05651 -14.01156 -10.03838 -10.01837 -10.00179 -9.98541 -9.95286 -9.94406 -9.93984 -9.93208 -9.92020 -9.91196 -9.90313 -9.89625 -9.89213 -9.88952 -9.88825 -9.88763 -9.88634 -9.87959 -7.71490 -5.73833 -5.73270 -5.72428 -0.98426 -0.96463 -0.94903 -0.89391 -0.85623 -0.83375 -0.76430 -0.73925 -0.72670 -0.71249 -0.69370 -0.67249 -0.66959 -0.65565 -0.64590 -0.62394 -0.59503 -0.58485 -0.57381 -0.54576 -0.53001 -0.52861 -0.52036 -0.51495 -0.51026 -0.48515 -0.45989 -0.45444 -0.44258 -0.42874 -0.42727 -0.42495 -0.40845 -0.40640 -0.40395 -0.40377 -0.38593 -0.38175 -0.38020 -0.37978 -0.37452 -0.37377 -0.36504 -0.35784 -0.35299 -0.35234 -0.35115 -0.34497 -0.34226 -0.34053 -0.33088 -0.32370 -0.31403 -0.30411 -0.30221 -0.29933 -0.28970 -0.28943 -0.28792 -0.27948 -0.27843 -0.27320 -0.26139 -0.26018 -0.25096 -0.23599 -0.23026 -0.22471 -0.21248 -0.18695 -0.06787 -0.02577 -0.02294 -0.00911 0.01228 0.06488 0.07511 0.07639 0.07811 0.08086 0.08690 0.08969 0.09201 0.09605 0.10216 0.10570 0.10850 0.10958 0.12395 0.12843 0.12982 0.13144 0.14480 0.14704 0.14813 0.14879 0.15320 0.15569 0.15855 0.15984 0.16879 0.17114 0.17132 0.17566 0.17717 0.17718 0.18099 0.18129 0.18289 0.18983 0.19238 0.19437 0.19535 0.19941 0.20268 0.20504 0.20906 0.20985 0.21990 0.22591 0.22733 0.22915 0.23001 0.23944 0.24099 0.24181 0.24743 0.25607 0.25955 0.26334 0.26917 0.27088 0.27508 0.27848 0.28401 0.29103 0.29278 0.29705 0.30013 0.30285 0.30538 0.30766 0.31057 0.32136 0.32500 0.32595 0.33280 0.33788 0.34216 0.34406 0.35065 0.35888 0.37045 0.37585 0.37870 0.38082 0.38911 0.39138 0.40955 0.41804 0.41879 0.42505 0.42757 0.43055 0.44518 0.44655 0.45162 0.46422 0.47519 0.47653 0.47936 0.48547 0.49654 0.49941 0.50450 0.50848 0.51446 0.52578 0.53376 0.54216 0.54344 0.56833 0.58527 0.58823 0.60784 0.62005 0.62797 0.64208 0.65896 0.66272 0.68787 0.69227 0.70577 0.74395 0.76487 0.77502 0.78416 0.78803 0.81459 0.82019 0.83154 0.84368 0.85063 0.86699 0.88249 0.88853 0.89491 0.90403 0.91694 0.92978 0.93547 0.94332 0.94895 0.96193 0.96715 0.97374 0.97969 1.00066 1.01361 1.01536 1.01811 1.02352 1.03465 1.04647 1.05626 1.06478 1.06821 1.07851 1.08387 1.08726 1.09534 1.09849 1.11415 1.11737 1.12149 1.13736 1.14347 1.15749 1.16507 1.16790 1.16956 1.17344 1.17686 1.18385 1.19062 1.21883 1.23855 1.26503 1.27463 1.28462 1.28978 1.37107 1.42754 1.44425 1.45146 1.45656 1.54226 1.54769 1.67976 1.71533 5.11134 5.14045 5.28159 7.46276 22.33948 22.39471 22.46701 22.47892 22.52749 22.53383 22.55401 22.56423 22.56443 22.59206 22.60126 22.61894 22.64207 22.65986 22.67250 22.68290 22.68878 22.70401 31.47019 31.48988 31.50134 31.57164 41.55368 41.56510 191.72882 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 S O O N N N N C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H 0.231738 -0.289103 -0.271059 -0.155460 -0.163720 -0.219848 -0.042720 -0.383201 -0.380771 -0.381740 -0.376442 -0.372693 -0.355632 -0.353375 -0.648644 -0.356659 0.115243 0.097729 -0.158305 0.153382 -0.696046 0.205885 -0.646452 -0.616048 -0.601320 0.194130 0.194191 0.196150 0.194876 0.193066 0.192707 0.198445 0.198219 0.189998 0.190028 0.216287 0.213301 0.187927 0.188118 0.289078 0.282856 0.194978 0.195075 0.215780 0.209806 0.209727 0.245975 0.245848 0.300412 0.244393 0.244098 0.272616 0.249468 0.268554 0.249154 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 S O O N N N N C C C C C C C C C C C C C C C C C C 0.231738 -0.289103 -0.271059 -0.155460 -0.163720 -0.219848 -0.042720 0.005120 0.010255 0.004033 0.020221 0.007333 0.073956 0.022670 -0.076711 0.033394 0.115243 0.097729 -0.158305 0.153382 -0.060732 0.205885 0.145783 0.145059 0.165856 0.00000 -2.07994203e+00 -5.15033059e-01 3.65670300e-02 3.82414976e+02 1.24259993e+01 2.54629858e+02 -1.52687974e+00 1.02445912e+00 1.52923127e+02 -4.9957 -0.0018 0.0006 0.0024 4.0725 7.5710 13.4915 17.8304 27.5223 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 11.9542 17.8160 27.5184 46.0573 47.8182 55.0266 68.2164 74.3864 79.9199 85.3019 94.4172 105.8197 109.1756 115.6812 118.0136 120.5302 123.1641 129.1544 140.5201 153.3851 158.0954 171.0107 213.3529 221.3905 228.0981 236.5307 243.8282 263.8337 294.0430 304.5503 341.3214 352.4985 367.9847 368.4920 389.1970 405.6605 425.6628 462.7579 477.7422 487.4053 504.8887 585.0235 629.8132 661.5026 672.6029 695.6561 702.4243 722.9879 726.6616 729.8760 735.8048 737.9420 753.3793 779.8329 786.1748 839.6650 888.3467 901.4239 928.0974 958.6312 963.5125 985.1036 996.5876 1017.6340 1022.2128 1026.0074 1050.1649 1052.7126 1062.9045 1076.1167 1079.1540 1080.4696 1083.1230 1114.4702 1122.1221 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