Gaussian 09 GINC-KIMIK2028 CBGUSER 000034483 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 330.2951999999998 0 1 AuxInfo=1/0/N:11,12,24,25,23,21,22,20,19,13,16,17,15,14,9,18,10,8,7,6,5,4,2,3,1/E:(1,2)(3,4)(6,7)(11,12)(23,24)/CRV:5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3,17.3,18.3,19.3,23.1,24.1/rA:52SO1O1NCCC3C3CC3CCCC3C3C3C3CC3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;;s1;s1;s5;s6s7;s5;s5;s6;s6;s9;s7;s8;s10;s10;s4s13;s14;s15s19;s16;s17;s21s22;s4;s4;s9;s9;s11;s11;s11;s12;s12;s12;s13;s13;s14;s15;s16;s17;s18;s18;s19;s20;s21;s22;s23;s24;s24;s24;s25;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-782.inp" -scrdir="/scratch/" chk=000034483.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000034483 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 32 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 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 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 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 1 1 1 1 4 4 4 5 5 5 6 6 6 7 7 8 9 9 9 10 10 11 11 11 12 12 12 13 13 13 14 14 15 15 16 16 17 17 18 18 19 19 20 21 21 22 22 23 24 24 24 25 25 25 2 3 5 6 18 24 25 7 9 10 8 11 12 8 14 15 13 26 27 16 17 28 29 30 31 32 33 18 34 35 19 36 20 37 21 38 22 39 40 41 20 42 43 23 44 23 45 46 47 48 49 50 51 52 1.452 1.4508 1.8309 1.8191 1.4366 1.4717 1.4717 1.518 1.5426 1.5304 1.5108 1.5336 1.5331 1.4048 1.4019 1.4001 1.5284 1.0988 1.0966 1.394 1.3942 1.0961 1.0958 1.0959 1.0957 1.0962 1.0959 1.5251 1.0879 1.086 1.3938 1.0854 1.3951 1.0864 1.3949 1.0861 1.3949 1.0843 1.0985 1.0983 1.3936 1.0862 1.0862 1.3948 1.0861 1.3949 1.0861 1.086 1.0938 1.0959 1.0968 1.0957 1.0955 1.0961 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 2 3 3 5 18 18 24 1 1 1 7 7 9 1 1 1 8 8 11 5 5 8 6 6 7 5 5 5 13 13 26 5 5 16 6 6 6 28 28 29 6 6 6 31 31 32 9 9 9 18 18 34 7 7 19 8 8 20 10 10 21 10 10 22 4 4 4 13 13 40 14 14 20 15 15 19 16 16 23 17 17 23 21 21 22 4 4 4 47 47 48 4 4 4 50 50 51 1 1 1 1 1 1 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 24 24 24 25 25 25 25 25 25 3 5 6 5 6 6 24 25 25 7 9 10 9 10 10 8 11 12 11 12 12 8 14 14 7 15 15 13 26 27 26 27 27 16 17 17 28 29 30 29 30 30 31 32 33 32 33 33 18 34 35 34 35 35 19 36 36 20 37 37 21 38 38 22 39 39 13 40 41 40 41 41 20 42 42 19 43 43 23 44 44 23 45 45 22 46 46 47 48 49 48 49 49 50 51 52 51 52 52 119.4485 109.5891 108.0594 109.0645 109.0198 99.8728 111.3873 111.4004 109.4276 101.1672 110.3448 106.4491 107.5303 115.9976 114.4804 101.682 110.8494 110.4192 110.6468 112.9018 110.098 117.3065 122.8153 119.8406 117.2702 123.1576 119.5425 111.2174 110.42 111.6314 108.9135 109.4086 105.0405 119.9584 119.9434 120.0982 111.4045 111.0994 111.8841 107.4992 107.1966 107.5296 111.6525 111.7776 110.9099 107.1298 107.4905 107.6574 112.41 111.3028 111.539 110.7174 102.671 107.8026 120.1317 121.9273 117.5749 120.2482 120.7144 119.035 119.9553 121.9748 118.061 119.9494 122.8911 117.1217 112.4314 111.1696 109.549 109.3457 107.7787 106.3276 120.0586 119.989 119.9405 120.1658 119.9048 119.9291 120.0008 120.0181 119.9804 120.0011 120.0348 119.9621 119.9952 120.0047 119.9999 111.8628 112.2598 110.3089 109.2522 105.0138 107.8175 110.4491 110.5829 111.9833 106.6016 108.4561 108.5881 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 2 2 2 3 3 3 6 6 6 2 2 2 3 3 3 5 5 5 24 24 24 25 25 25 18 18 18 25 25 25 18 18 18 24 24 24 1 1 9 9 10 10 1 1 1 7 7 7 10 10 10 1 1 7 7 9 9 1 1 11 11 12 12 1 1 1 8 8 8 12 12 12 1 1 1 8 8 8 11 11 11 5 5 14 14 5 5 8 8 6 6 7 7 5 5 5 26 26 26 27 27 27 5 5 17 17 5 5 16 16 9 9 9 34 34 34 35 35 35 7 7 36 36 8 8 37 37 10 10 38 38 10 10 39 39 14 14 42 42 16 16 44 44 17 17 45 45 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 13 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 19 19 19 19 21 21 21 21 22 22 22 22 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 18 18 18 18 18 18 24 24 24 24 24 24 25 25 25 25 25 25 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 8 8 8 8 8 8 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 8 8 8 8 14 14 14 14 15 15 15 15 13 13 13 13 13 13 13 13 13 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 20 20 20 20 23 23 23 23 23 23 23 23 7 9 10 7 9 10 7 9 10 8 11 12 8 11 12 8 11 12 13 40 41 13 40 41 47 48 49 47 48 49 50 51 52 50 51 52 8 14 8 14 8 14 13 26 27 13 26 27 13 26 27 16 17 16 17 16 17 7 15 7 15 7 15 28 29 30 28 29 30 28 29 30 31 32 33 31 32 33 31 32 33 6 15 6 15 19 36 19 36 20 37 20 37 18 34 35 18 34 35 18 34 35 21 38 21 38 22 39 22 39 4 40 41 4 40 41 4 40 41 20 42 20 42 19 43 19 43 23 44 23 44 23 45 23 45 15 43 15 43 22 46 22 46 21 46 21 46 98.7677 -147.6135 -22.843 -128.7695 -15.1507 109.6198 -14.5562 99.0626 -136.1669 -99.5552 142.7967 20.5111 129.1925 11.5444 -110.7412 14.9449 -102.7032 135.0112 -63.0864 59.8827 177.1038 174.4236 -62.6074 54.6138 70.6274 -52.6108 -172.8774 -165.7542 71.0076 -49.259 -58.6489 -176.4076 62.3409 177.7405 59.9817 -61.2698 10.0798 -172.1582 -105.6416 72.1203 124.7501 -57.488 178.6208 -60.3445 56.112 -71.8829 49.1519 165.6084 58.5768 179.6115 -63.932 81.6428 -98.3548 -29.9901 150.0123 -156.1662 23.8362 -11.1738 170.82 106.6203 -71.3859 -129.4746 52.5192 176.6812 -63.4889 56.7033 64.654 -175.516 -55.3239 -60.8462 58.9838 179.1759 177.77 -62.2395 57.9131 -69.1626 50.8279 170.9806 55.0441 175.0346 -64.8128 0.7147 178.7962 -177.1169 0.9645 -179.034 8.0822 -1.3267 -174.2104 177.9562 -1.4811 -0.0068 -179.444 177.5978 -57.5457 62.899 55.6835 -179.46 -59.0153 -58.6193 66.2371 -173.3181 -179.997 -1.1011 0.0006 178.8966 -179.9999 2.2992 0.0025 -177.6984 -178.8736 57.1394 -58.0413 55.949 -68.038 176.7813 -58.89 177.1231 61.9423 0.7244 -178.0217 173.9122 -4.8339 -0.5987 179.6275 178.8479 -0.9259 -0.0049 179.7138 -178.9436 0.775 -0.0012 -179.4807 177.8297 -1.6497 0.2398 -179.9864 178.9865 -1.2397 0.0061 179.825 -179.7127 0.1063 -0.003 -179.822 179.4768 -0.3422 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 310 312 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 52 52 52 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= 21736 NPrTT= 108485 LenC2= 19225 LenP2D= 59274. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 312 RedAO= T EigKep= 4.38D-04 NBF= 312 NBsUse= 312 1.00D-06 EigRej= -1.00D+00 NBFU= 312 Using GEDIIS/GDIIS optimizer. local minimum Step number 12 out of a maximum of 310 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00168 0.00272 0.00368 0.00373 0.00425 0.00559 0.00593 0.00742 0.00781 0.00964 0.01099 0.01373 0.01588 0.01736 0.02112 0.02122 0.02139 0.02156 0.02156 0.02158 0.02158 0.02159 0.02161 0.02164 0.02169 0.02173 0.02196 0.02221 0.02528 0.03057 0.03763 0.03848 0.04027 0.04403 0.04513 0.04753 0.04941 0.05396 0.05496 0.05604 0.05612 0.05713 0.06786 0.06987 0.07039 0.07175 0.07418 0.07453 0.07663 0.07776 0.07998 0.08280 0.08505 0.09151 0.09654 0.09808 0.11953 0.12111 0.12576 0.13000 0.13488 0.14553 0.15689 0.15940 0.15982 0.15997 0.15999 0.15999 0.15999 0.16000 0.16000 0.16000 0.16000 0.16000 0.16002 0.16003 0.16029 0.16033 0.16053 0.16073 0.16089 0.16147 0.16180 0.17594 0.17836 0.18556 0.19473 0.21650 0.21997 0.22004 0.22014 0.22583 0.22833 0.23494 0.23615 0.24189 0.24970 0.28178 0.28817 0.29200 0.29390 0.29729 0.30065 0.30239 0.31440 0.32294 0.33831 0.33858 0.33931 0.34028 0.34056 0.34094 0.34123 0.34128 0.34140 0.34148 0.34161 0.34165 0.34194 0.34220 0.34361 0.34764 0.35233 0.35258 0.35261 0.35268 0.35273 0.35290 0.35309 0.35353 0.35369 0.35513 0.35590 0.35823 0.36941 0.40008 0.40361 0.41877 0.42277 0.42622 0.44694 0.45970 0.46219 0.46416 0.46464 0.46643 0.46925 0.49240 0.50653 0.94673 RFO step: Lambda=-1.59577278D-07. 1 2 3 0.00135624 0.00000150 0.00000000 0.00000093 0.00000009 0.00000009 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 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-0.00200 -0.00197 -0.00209 0.00025 0.00027 -0.00007 -0.00005 -0.00030 -0.00020 0.00002 0.00012 0.00012 0.00006 0.00003 0.00031 0.00025 0.00022 0.00010 0.00004 0.00001 -0.00016 -0.00010 -0.00005 0.00001 0.00015 0.00005 0.00012 0.00003 0.00005 0.00001 0.00003 -0.00001 0.00004 0.00005 -0.00005 -0.00005 0.00000 0.00010 -0.00006 0.00004 0.00002 -0.00006 0.00006 -0.00002 -0.00007 0.00002 -0.00007 0.00001 3.09148 3.09837 3.98372 3.83718 2.79996 2.79134 2.79318 2.87376 2.91381 2.84091 2.87675 2.90142 2.89654 2.70131 2.68166 2.67896 2.93058 2.08857 2.09196 2.68839 2.68890 2.09188 2.08654 2.08244 2.09014 2.08368 2.08594 2.91732 2.08851 2.08882 2.66275 2.06912 2.66431 2.07038 2.66284 2.06802 2.66366 2.06784 2.12459 2.09343 2.67204 2.06965 2.06986 2.67108 2.07005 2.67212 2.07037 2.07050 2.08404 2.11875 2.08729 2.08741 2.08786 2.11701 2.07191 1.93753 1.89928 1.94556 1.93223 1.62539 1.97681 1.95043 1.94632 1.71914 1.78517 1.84308 1.97470 2.03635 2.04484 1.75817 1.84588 1.84062 2.00223 2.00604 1.97952 2.11568 2.08777 2.07929 2.11428 2.08752 2.08132 1.98409 1.90305 1.91151 1.89243 1.92778 1.83908 2.09833 2.12009 2.06208 1.89957 1.93062 1.96386 1.89822 1.88586 1.88424 1.91968 1.94221 1.93159 1.89864 1.88406 1.88622 1.92632 1.91544 1.92717 1.92792 1.89207 1.87416 2.11246 2.07789 2.09283 2.11261 2.08565 2.08492 2.11115 2.08669 2.08530 2.11002 2.09759 2.07554 1.97621 1.94870 1.87484 1.90300 1.89573 1.86094 2.09092 2.09277 2.09948 2.08938 2.09409 2.09968 2.09874 2.08921 2.09507 2.09918 2.08926 2.09470 2.08467 2.09958 2.09884 1.92910 1.97355 1.90868 1.88649 1.87869 1.88446 1.91509 1.91383 1.97912 1.88502 1.88500 1.88322 1.59852 -2.65913 -0.51094 -2.33271 -0.30718 1.84101 -0.34815 1.67737 -2.45762 -1.65130 2.54237 0.44042 2.32493 0.23542 -1.86653 0.32885 -1.76066 2.42058 -1.15801 0.99780 3.03220 2.90919 -1.21818 0.81621 1.05657 -1.06097 3.12184 -3.00848 1.15718 -0.94320 -0.98859 -3.05632 1.12073 3.06220 0.99447 -1.11166 0.29945 -2.87435 -1.57372 1.53567 2.25937 -0.91443 -3.10203 -0.98851 1.01556 -1.27075 0.84277 2.84684 1.17577 -2.99390 -0.98983 1.37419 -1.68717 -0.51390 2.70792 -2.93593 0.28589 -0.24063 2.88889 1.73258 -1.42109 -2.20920 0.92031 -2.97830 -0.89381 1.21521 1.38396 -2.81473 -0.70571 -0.96956 1.11493 -3.05923 -3.00589 -0.90061 1.19700 -1.08632 1.01897 3.11657 1.26542 -2.91248 -0.81487 -0.05340 3.10023 3.12025 -0.00931 -3.08470 0.06018 0.02536 -3.11295 3.13876 0.00194 -0.01469 3.13168 -3.02211 -0.89331 1.16939 1.14163 -3.01276 -0.95006 -0.86534 1.26345 -2.95703 -3.09781 0.03329 -0.03382 3.09728 3.09579 -0.03676 0.03282 -3.09973 -2.99017 1.11229 -0.90917 1.17160 -1.00912 -3.03058 -0.87744 -3.05817 1.20356 -0.01734 3.12790 3.12094 -0.01700 0.02294 -3.12711 -3.12343 0.00971 0.01368 3.13624 -3.11743 0.00513 -0.01169 3.13954 3.12096 -0.01099 -0.00688 -3.13999 3.13105 -0.00206 0.00831 3.13558 -3.11418 0.01309 -0.00929 -3.13657 3.12263 -0.00464 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000104 0.000016 0.006227 0.001356 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.751306e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 1 1 1 1 4 4 4 5 5 5 6 6 6 7 7 8 9 9 9 10 10 11 11 11 12 12 12 13 13 13 14 14 15 15 16 16 17 17 18 18 19 19 20 21 21 22 22 23 24 24 24 25 25 25 2 3 5 6 18 24 25 7 9 10 8 11 12 8 14 15 13 26 27 16 17 28 29 30 31 32 33 18 34 35 19 36 20 37 21 38 22 39 40 41 20 42 43 23 44 23 45 46 47 48 49 50 51 52 1.6358 1.6395 2.1075 2.0303 1.4816 1.4771 1.478 1.5207 1.542 1.5034 1.5223 1.5354 1.5328 1.4295 1.419 1.4176 1.5507 1.1052 1.107 1.4226 1.4229 1.1069 1.1042 1.102 1.106 1.1027 1.1038 1.5438 1.1052 1.1053 1.409 1.0949 1.4099 1.0956 1.4091 1.0943 1.4095 1.0942 1.1242 1.1077 1.4139 1.0952 1.0953 1.4134 1.0954 1.414 1.0956 1.0956 1.1028 1.1212 1.1045 1.1046 1.1048 1.1202 -DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 2 2 2 3 3 5 18 18 24 1 1 1 7 7 9 1 1 1 8 8 11 5 5 8 6 6 7 5 5 5 13 13 26 5 5 16 6 6 6 28 28 29 6 6 6 31 31 32 9 9 9 18 18 34 7 7 19 8 8 20 10 10 21 10 10 22 4 4 4 13 13 40 14 14 20 15 15 19 16 16 23 17 17 23 21 21 22 4 4 4 47 47 48 4 4 4 50 50 51 1 1 1 1 1 1 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 24 24 24 25 25 25 25 25 25 3 5 6 5 6 6 24 25 25 7 9 10 9 10 10 8 11 12 11 12 12 8 14 14 7 15 15 13 26 27 26 27 27 16 17 17 28 29 30 29 30 30 31 32 33 32 33 33 18 34 35 34 35 35 19 36 36 20 37 37 21 38 38 22 39 39 13 40 41 40 41 41 20 42 42 19 43 43 23 44 44 23 45 45 22 46 46 47 48 49 48 49 49 50 51 52 51 52 52 118.7163 111.0075 108.8195 111.4733 110.7007 93.1374 113.2639 111.7851 111.5156 98.499 102.2904 105.6134 113.1393 116.6668 117.1571 100.7317 105.7629 105.4657 114.7092 114.9349 113.4277 121.2134 119.6255 119.1353 121.1288 119.6154 119.2524 113.6876 109.0386 109.5175 108.4267 110.4569 105.3633 120.2196 121.477 118.1505 108.8457 110.6105 112.5109 108.7564 108.0582 107.9639 109.995 111.2686 110.6724 108.7783 107.9598 108.0731 110.3777 109.7572 110.4204 110.4508 108.3989 107.3811 121.0325 119.0562 119.911 121.0399 119.5064 119.4532 120.9583 119.5585 119.4804 120.8943 120.1823 118.9215 113.2178 111.6605 107.4271 109.0252 108.6217 106.6246 119.802 119.9093 120.2883 119.7157 119.9832 120.2993 120.2489 119.7029 120.0393 120.2738 119.706 120.0179 119.4444 120.2969 120.2536 110.5317 113.0742 109.3636 108.0835 107.6426 107.9696 109.7284 109.6513 113.3996 108.0044 108.006 107.8931 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 2 2 2 3 3 3 6 6 6 2 2 2 3 3 3 5 5 5 24 24 24 25 25 25 18 18 18 25 25 25 18 18 18 24 24 24 1 1 9 9 10 10 1 1 1 7 7 7 10 10 10 1 1 7 7 9 9 1 1 11 11 12 12 1 1 1 8 8 8 12 12 12 1 1 1 8 8 8 11 11 11 5 5 14 14 5 5 8 8 6 6 7 7 5 5 5 26 26 26 27 27 27 5 5 17 17 5 5 16 16 9 9 9 34 34 34 35 35 35 7 7 36 36 8 8 37 37 10 10 38 38 10 10 39 39 14 14 42 42 16 16 44 44 17 17 45 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 13 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 19 19 19 19 21 21 21 21 22 22 22 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 18 18 18 18 18 18 24 24 24 24 24 24 25 25 25 25 25 25 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 8 8 8 8 8 8 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 8 8 8 8 14 14 14 14 15 15 15 15 13 13 13 13 13 13 13 13 13 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 20 20 20 20 23 23 23 23 23 23 23 7 9 10 7 9 10 7 9 10 8 11 12 8 11 12 8 11 12 13 40 41 13 40 41 47 48 49 47 48 49 50 51 52 50 51 52 8 14 8 14 8 14 13 26 27 13 26 27 13 26 27 16 17 16 17 16 17 7 15 7 15 7 15 28 29 30 28 29 30 28 29 30 31 32 33 31 32 33 31 32 33 6 15 6 15 19 36 19 36 20 37 20 37 18 34 35 18 34 35 18 34 35 21 38 21 38 22 39 22 39 4 40 41 4 40 41 4 40 41 20 42 20 42 19 43 19 43 23 44 23 44 23 45 23 45 15 43 15 43 22 46 22 46 21 46 21 91.5669 -152.3798 -29.2924 -133.6737 -17.6204 105.467 -19.9714 96.0819 -140.8307 -94.5853 145.707 25.2596 133.2374 13.5297 -106.9178 18.8671 -100.8406 138.7119 -66.5132 56.9929 173.5644 166.492 -70.0019 46.5695 60.4685 -60.852 178.8059 -172.395 66.2845 -54.0576 -56.574 -175.0459 64.29 175.4913 57.0193 -63.6447 17.1722 -164.6908 -90.1604 87.9765 129.4795 -52.3835 -177.6877 -56.5874 58.2267 -72.7604 48.3399 163.1539 67.3927 -171.507 -56.693 78.6739 -96.7479 -29.5101 155.0681 -168.2617 16.3164 -13.8052 165.5223 99.2469 -81.4256 -126.5994 52.7281 -170.5692 -51.1393 69.6944 79.3788 -161.1914 -40.3577 -55.4637 63.9662 -175.2001 -172.1052 -51.4925 68.6854 -62.1245 58.4881 178.666 72.6128 -166.7746 -46.5967 -3.0557 177.6144 178.7984 -0.5315 -176.733 3.4615 1.4428 -178.3626 179.8256 0.098 -0.8342 179.4383 -173.0415 -51.0725 67.1188 65.5165 -172.5144 -54.3231 -49.4656 72.5034 -169.3053 -177.506 1.892 -1.934 177.464 177.3925 -2.0947 1.8791 -177.6082 -171.3312 63.7261 -52.0935 67.1098 -57.8329 -173.6525 -50.2797 -175.2223 68.958 -0.9842 179.2215 178.8196 -0.9747 1.3058 -179.1732 -178.9665 0.5546 0.7809 179.6927 -178.6176 0.2942 -0.6725 179.8796 178.8211 -0.6268 -0.3941 -179.9137 179.3994 -0.1201 0.475 179.6591 -178.4331 0.7509 -0.5285 -179.7129 178.9177 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 330.2951999999998 AuxInfo=1/0/N:11,12,24,25,23,21,22,20,19,13,16,17,15,14,9,18,10,8,7,6,5,4,2,3,1/E:(1,2)(3,4)(6,7)(11,12)(23,24)/CRV:5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3,17.3,18.3,19.3,23.1,24.1/rA:52SO1O1NCCC3C3CC3CCCC3C3C3C3CC3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;;s1;s1;s5;s6s7;s5;s5;s6;s6;s9;s7;s8;s10;s10;s4s13;s14;s15s19;s16;s17;s21s22;s4;s4;s9;s9;s11;s11;s11;s12;s12;s12;s13;s13;s14;s15;s16;s17;s18;s18;s19;s20;s21;s22;s23;s24;s24;s24;s25;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2556590 0.1706877 0.1415088 -9.94927 -9.93026 -9.92925 -9.91916 -9.91646 -9.91488 -9.91350 -9.91283 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-0.00734 -0.04836 0.02269 -0.02894 -0.03294 -0.08849 0.00602 -0.00611 -0.15164 -0.02178 0.03229 0.01436 0.00739 -0.01226 -0.01421 -0.00273 -0.00819 0.00317 0.00004 -0.00675 0.04173 -0.00047 0.00088 0.00082 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 25 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 46 H 1S 2S 47 H 1S 2S 48 H 1S 2S 49 H 1S 2S 50 H 1S 2S 51 H 1S 2S 52 H 1S 2S 1 -1.4687 -2.9978 -3.2053 4.6279 -141.8280 -153.7227 -163.4849 -15.2866 -9.4366 -6.9867 11.1838 -0.7108 -10.4730 -15.2866 -9.4366 -6.9867 -12.2298 29.8513 -107.2824 -16.7874 -33.8867 -2.8953 -8.1090 -11.6169 -38.6567 -6.2908 -5887.1168 -3499.5407 -2069.2790 -113.2964 -46.9043 -184.8802 -78.8471 -97.8718 53.9994 -1611.0103 -1384.1249 -871.9741 -20.7364 -101.8234 -50.6192 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 330.2951999999998 AuxInfo=1/0/N:11,12,24,25,23,21,22,20,19,13,16,17,15,14,9,18,10,8,7,6,5,4,2,3,1/E:(1,2)(3,4)(6,7)(11,12)(23,24)/CRV:5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3,17.3,18.3,19.3,23.1,24.1/rA:52SO1O1NCCC3C3CC3CCCC3C3C3C3CC3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;;s1;s1;s5;s6s7;s5;s5;s6;s6;s9;s7;s8;s10;s10;s4s13;s14;s15s19;s16;s17;s21s22;s4;s4;s9;s9;s11;s11;s11;s12;s12;s12;s13;s13;s14;s15;s16;s17;s18;s18;s19;s20;s21;s22;s23;s24;s24;s24;s25;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2295762 0.1605446 0.1351306 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= 296 298 299 299 299 MxSgAt= 52 MxSgA2= 52. 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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= 21736 NPrTT= 108485 LenC2= 19034 LenP2D= 58092. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 312 RedAO= T EigKep= 5.02D-04 NBF= 312 NBsUse= 312 1.00D-06 EigRej= -1.00D+00 NBFU= 312 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 299 299 299 299 299 MxSgAt= 52 MxSgA2= 52. 1 Closed 1 0 1 -1417.26293701813 -1417.51836060326 -0.255423585132 -1417.78887210465 -0.270511501391 -1415.62173614469 2.167135959966 -1417.78204735464 -2.160311209957 -1417.99158006631 -0.209532711669 -1418.00688918232 -0.015309116007 -1418.00950491845 -0.002615736130 -1418.00987586188 -0.000370943426 -1418.00992906357 -0.000053201695 -1418.01001003945 -0.000080975883 -1418.01001773429 -0.000007694841 -1418.01001398003 0.000003754262 -1418.01002037935 -0.000006399319 -1418.01002048504 -0.000000105687 -1418.01002048759 -0.000000002547 -1418.01002048790 -0.000000000309 -1418.01002048797 -0.000000000070 -1418.01002048805 -0.000000000080 -1418.01002048799 0.000000000051 -1418.01002049 20 1.414266675519e+03 -8.422739893377e+03 3.038323585918e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 314430 IEndB= 314430 NGot= 939524096 MDV= 939323963 LenX= 939323963 LenY= 939226178 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. -5.77835182e-01 -1.17942938e+00 -1.26104592e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 16 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.015019027 -0.082280727 -0.074502807 0.082212842 0.159608915 -0.040182345 -0.051971564 -0.028089292 0.180759927 -0.020093984 -0.003894341 -0.016281619 -0.033257425 -0.007319618 -0.031583086 0.033159697 -0.044376146 -0.022415899 -0.005722221 0.008521797 -0.002936573 0.002387431 -0.003299154 0.000287930 -0.004869310 0.002610879 0.001383430 0.001390918 -0.029583548 0.004240115 -0.005232718 -0.000423638 0.007620952 0.001384199 0.008568843 -0.001363375 -0.004842630 -0.011401365 0.003259015 -0.001416235 0.009076377 -0.010186139 0.007222803 -0.003269998 0.002334652 0.007477413 0.003929260 -0.008812104 -0.006798261 0.008181222 0.008155437 0.018387413 0.001347848 0.011014617 -0.006067936 -0.001451676 -0.007725668 0.007347531 -0.009243407 -0.004610826 0.004518732 0.002753170 -0.007262466 -0.006206356 0.005300259 0.003824310 -0.004304041 0.011849869 -0.004593893 -0.002911873 -0.003872962 -0.013552286 0.003822437 -0.006354768 -0.007566970 0.003959050 -0.003861452 0.000298127 0.001173683 0.005115806 0.005250567 0.003913020 -0.001922808 -0.005764690 0.000851833 0.002641767 0.004800757 -0.004762989 -0.001339984 0.001629909 0.000197269 -0.007247579 -0.000665230 -0.000844243 0.004356695 -0.001622962 0.001784606 0.002230891 0.004779117 -0.001438271 0.007699003 -0.001617266 0.005514264 -0.002399274 -0.009480091 -0.003862986 0.003801008 0.002008828 0.006331620 -0.000985473 0.002159288 0.003589345 -0.006032041 -0.000286754 -0.000948318 -0.006361679 0.004680503 -0.004362764 0.007748413 0.015634086 0.000754381 -0.006603629 0.001427659 -0.003524940 -0.001512623 -0.004923350 0.003053715 -0.004097849 -0.004101110 0.003480868 0.002709907 -0.004678368 -0.004822155 0.003070905 0.003107631 -0.001849201 0.006264726 -0.002312592 0.005555251 0.003596455 -0.001265525 -0.002640454 0.009259262 0.011532655 -0.004990979 -0.003436176 -0.000985183 0.004185993 -0.004435053 0.002236825 -0.004388138 0.000887574 -0.003929136 -0.006507300 0.003965408 0.012781975 0.180759927 0.024573148 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1418.10481077070 -1418.10483288696 -0.000022116257 -1418.10483131423 0.000001572730 -1418.10483306172 -0.000001747497 -1418.10483316530 -0.000000103573 -1418.10483316868 -0.000000003383 -1418.10483317149 -0.000000002806 -1418.10483317178 -0.000000000292 -1418.10483317179 -0.000000000010 -1418.10483317175 0.000000000039 -1418.10483317 10 1.411712630496e+03 -8.248055437110e+03 2.952977278991e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 314430 IEndB= 314430 NGot= 939524096 MDV= 939323963 LenX= 939323963 LenY= 939226178 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -88.243425 -18.747135 -18.746360 -13.989891 -9.967996 -9.967251 -9.939512 -9.939200 -9.925478 -9.924719 -9.923629 -9.922521 -9.922120 -9.920889 -9.912240 -9.912203 -9.911978 -9.910949 -9.910070 -9.909791 -9.909486 -9.909095 -9.904879 -9.901123 -9.898481 -7.837112 -5.857831 -5.854998 -5.852878 -0.938112 -0.853136 -0.835665 -0.815554 -0.787267 -0.756560 -0.752172 -0.706204 -0.687368 -0.683934 -0.679053 -0.653290 -0.638613 -0.635922 -0.622828 -0.598624 -0.565902 -0.561311 -0.556726 -0.546688 -0.520710 -0.515341 -0.507658 -0.477654 -0.453608 -0.442372 -0.437304 -0.430774 -0.428085 -0.421153 -0.413373 -0.409149 -0.404609 -0.401981 -0.399684 -0.393843 -0.386451 -0.378062 -0.375423 -0.372030 -0.365326 -0.358183 -0.350663 -0.346491 -0.344511 -0.341061 -0.336300 -0.332184 -0.328761 -0.325642 -0.322537 -0.321197 -0.312778 -0.310485 -0.308001 -0.306826 -0.293597 -0.290046 -0.245966 -0.243840 -0.238898 -0.231855 -0.226086 -0.220344 -0.216067 -0.204216 -0.161151 -0.089943 -0.060391 -0.060149 -0.044180 -0.038267 -0.020395 0.010005 0.023213 0.065141 0.070849 0.071182 0.076818 0.082252 0.095486 0.100019 0.103012 0.109223 0.110481 0.111992 0.115664 0.123105 0.123868 0.126660 0.131972 0.135744 0.138221 0.139376 0.146547 0.148220 0.152213 0.153886 0.161179 0.164359 0.168715 0.173253 0.178288 0.180416 0.185124 0.185644 0.190302 0.193965 0.197705 0.200166 0.210383 0.220945 0.224737 0.227238 0.228251 0.234846 0.239140 0.242224 0.246968 0.254983 0.256688 0.262407 0.266025 0.269483 0.275452 0.282807 0.284375 0.292560 0.296400 0.303675 0.315247 0.319421 0.324858 0.328673 0.330332 0.334157 0.343484 0.347214 0.349020 0.354550 0.355155 0.360769 0.362599 0.367515 0.373242 0.373563 0.379301 0.380257 0.384819 0.393672 0.396919 0.401037 0.404639 0.413144 0.419554 0.424405 0.425617 0.430643 0.442096 0.443909 0.453435 0.459090 0.462773 0.472300 0.477813 0.487623 0.491367 0.503552 0.510399 0.521267 0.531690 0.533472 0.542147 0.568956 0.571773 0.578031 0.592840 0.600969 0.611041 0.620056 0.622517 0.628454 0.634316 0.652770 0.669844 0.672074 0.674932 0.685764 0.699705 0.709898 0.724175 0.735761 0.749002 0.770579 0.785807 0.802755 0.807441 0.830267 0.833678 0.845059 0.865290 0.877621 0.890832 0.908508 0.915172 0.916983 0.919024 0.928867 0.941798 0.954869 0.959641 0.961520 0.965256 0.972524 0.985431 1.009852 1.016329 1.028383 1.034597 1.043509 1.056140 1.064019 1.066958 1.084433 1.087722 1.093016 1.101968 1.123159 1.124764 1.132343 1.137464 1.153248 1.156182 1.179143 1.181210 1.204560 1.212826 1.225113 1.235967 1.242674 1.278934 1.293920 1.307383 1.316443 1.338265 1.350890 1.362718 1.412870 1.466816 1.488762 1.513253 1.536550 1.550105 1.606251 5.155075 5.216246 5.239409 7.433556 22.304215 22.393305 22.513871 22.525310 22.554495 22.557220 22.572553 22.574014 22.590046 22.594583 22.620855 22.640114 22.653550 22.660131 22.680444 22.687182 22.694471 22.722505 22.754298 22.782499 22.789861 31.533409 41.451008 41.466718 191.672603 121.097451 29.119173 29.119054 22.050066 15.957910 15.956540 15.953849 15.953069 15.954218 15.954002 15.955535 15.953800 15.955399 15.958502 15.955302 15.954436 15.955983 15.955489 15.957678 15.957696 15.953975 15.955310 15.955719 15.955702 15.956664 18.403361 17.464521 17.471133 17.475193 2.592414 2.860186 1.742216 1.490250 1.474195 1.505953 1.458007 1.467065 1.616503 1.594041 1.617552 1.658484 1.372274 1.416568 1.980966 1.596301 1.591903 1.794909 1.570406 1.465647 1.367256 1.463421 1.446803 1.028018 1.201812 1.481917 1.381230 1.042252 1.256089 1.263398 1.229662 1.200446 1.208916 1.248069 1.287044 1.289361 1.438136 1.270784 1.215470 1.620774 1.730361 1.226892 1.325061 1.233072 1.222129 1.379887 1.074710 1.211385 1.325828 1.128878 1.187035 1.229791 1.458594 1.405679 1.313451 1.439508 1.402442 1.167377 1.524896 1.184117 1.282395 1.380409 1.988008 2.227654 2.260393 1.816792 1.656146 2.381126 1.422377 1.669891 2.179312 1.634268 2.206578 2.433500 2.568038 1.137104 1.596674 1.184315 1.267859 1.184052 1.460456 1.403734 1.322423 1.226786 1.258376 1.141650 1.186277 1.175150 1.208636 1.264904 1.192533 1.218788 1.180424 1.274450 1.142606 1.280796 1.179815 1.120484 1.101712 1.249815 1.373610 1.398569 1.310521 1.274882 1.179044 1.092840 1.248765 1.314820 1.248474 1.431546 1.381258 1.459454 1.203899 1.396627 1.397402 1.262023 1.688402 1.224380 1.495330 1.421051 1.438600 1.474873 1.558305 1.528618 1.348235 1.455464 1.624698 1.382792 1.462863 1.509368 1.460560 1.511859 1.629761 1.470744 1.509425 1.690647 1.593355 1.735417 1.902779 1.888449 1.682812 1.941471 1.765629 2.101726 1.851032 2.309554 1.725361 1.777017 2.036541 2.072818 1.880069 1.887364 1.958596 2.240853 2.093993 1.961623 2.016503 2.066385 1.902444 2.187932 1.860962 2.134687 1.900351 1.936017 2.070648 2.147171 2.238585 2.301841 2.012023 1.863302 2.412038 2.332144 1.911929 2.161194 2.052643 2.023364 1.870843 2.271619 3.086372 2.748783 2.647245 2.554685 2.011906 2.237398 2.087710 2.024980 2.289225 2.227371 2.439318 2.691468 2.526376 2.453237 2.344282 2.502660 2.473847 2.648241 2.537745 2.681962 2.756142 2.713885 2.742932 2.756267 2.898715 2.884217 2.896500 2.992289 2.821364 2.919574 2.908430 2.750048 2.898169 2.990961 2.919927 2.993491 2.885510 2.997329 2.738812 2.744471 2.722186 3.095266 2.987425 2.839596 2.773343 2.730730 2.800052 2.709216 2.759962 2.650301 2.678287 2.650647 2.735427 2.721167 2.632880 2.772646 2.801689 2.755629 2.667748 2.653470 2.700351 2.963698 2.977571 3.308544 2.743297 3.058001 2.833309 2.890535 3.071788 3.364704 4.371839 3.338594 3.229715 3.159349 3.443355 4.460323 13.915387 13.884941 13.805154 29.729628 57.409427 57.407050 57.398981 57.411488 57.406543 57.409965 57.402948 57.405282 57.404734 57.397879 57.397387 57.397446 57.397942 57.398508 57.387745 57.392939 57.386482 57.401070 57.400792 57.380451 57.390777 80.072023 105.854383 105.852451 495.385722 1.411712630496D+03 PT12492.100S Tue May 2 02:35:59 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 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S|49 H 1S|2S|50 H 1S|2S|51 H 1S|2S|52 H 1S|2S 0.74092 1.22753 0.97558 1.00591 1.13275 0.45990 1.80033 1.79991 1.79996 0.20886 0.20825 0.20801 0.74876 0.74538 0.74649 0.48557 0.35766 0.33168 1.13252 0.85906 0.95411 1.03643 1.17757 1.02772 1.20775 0.41105 0.30453 0.43628 1.13249 0.85910 0.95251 1.02808 1.21076 1.22108 0.98845 0.43887 0.43923 0.28160 1.15936 0.83090 0.83419 0.72589 0.93448 0.95969 1.13389 0.07603 0.08434 0.30477 1.17426 0.81348 0.68617 0.88634 0.85486 0.89937 0.86902 0.09454 0.06685 0.13963 1.17426 0.81372 0.70256 0.73517 0.88128 0.85561 0.88876 0.05642 0.07957 0.08331 1.17431 0.81368 0.74736 0.37887 0.89543 0.83354 0.88618 -0.09558 0.05236 -0.04322 1.17432 0.81373 0.75002 0.41578 0.89329 0.84843 0.87637 -0.13338 0.06442 -0.10441 1.17424 0.81406 0.71975 0.64421 0.85642 0.91439 0.90835 0.03978 0.22392 0.15068 1.17432 0.81383 0.74917 0.38314 0.87569 0.86703 0.87319 -0.07066 -0.09578 -0.06789 1.17421 0.81423 0.72579 0.68331 0.94042 0.87404 0.90785 0.22637 0.14255 0.17930 1.17420 0.81426 0.72512 0.69139 0.84424 0.93610 0.94666 0.11501 0.19190 0.24591 1.17418 0.81405 0.72003 0.64156 0.86490 0.93601 0.90516 0.07380 0.12868 0.14021 1.17432 0.81389 0.75427 0.52235 0.91330 0.84045 0.88767 0.22636 0.14056 0.08096 1.17432 0.81395 0.75159 0.54255 0.91609 0.83519 0.89015 0.20693 0.18091 0.11055 1.17433 0.81393 0.75492 0.54411 0.86930 0.90841 0.86027 0.21813 0.06297 0.15433 1.17431 0.81394 0.75153 0.53945 0.86275 0.90714 0.87623 0.19688 0.06122 0.22278 1.17427 0.81413 0.73113 0.61727 0.84860 0.93470 0.87836 0.05120 0.22602 0.14227 1.17436 0.81407 0.75329 0.54426 0.89617 0.83146 0.90464 0.03925 0.14834 0.17670 1.17437 0.81408 0.75451 0.53526 0.89841 0.83396 0.89563 0.04090 0.20023 0.11011 1.17437 0.81408 0.75479 0.52232 0.85998 0.89848 0.87110 0.11355 0.05231 0.19300 1.17436 0.81407 0.75377 0.52485 0.86855 0.89919 0.86197 0.19354 0.07274 0.09984 1.17439 0.81410 0.75651 0.52608 0.85441 0.91221 0.85669 0.09137 0.16322 0.09641 1.17425 0.81430 0.73454 0.68777 0.92092 0.83927 0.93868 0.20633 0.12456 0.21313 1.17426 0.81427 0.73624 0.67384 0.88274 0.89475 0.91678 0.17688 0.16940 0.19583 0.51602 0.25256 0.51403 0.22885 0.51139 0.26729 0.51015 0.22883 0.51301 0.25311 0.51198 0.27532 0.50948 0.23352 0.51092 0.24031 0.52347 0.21886 0.52256 0.22230 0.52020 0.19644 0.52036 0.23100 0.51978 0.22397 0.52281 0.21527 0.52122 0.30056 0.52099 0.25434 0.52001 0.23856 0.52002 0.24348 0.52066 0.24715 0.52091 0.24626 0.52056 0.24495 0.51914 0.24170 0.51731 0.28772 0.51643 0.26101 0.51728 0.25297 0.51699 0.25520 0.51812 0.28828 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 S O O N C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H 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-0.537562 -0.076810 -0.300372 -0.240838 0.315537 0.412833 -0.455886 0.416034 -0.680192 -0.700743 -0.393823 -0.348438 -0.404094 -0.335194 -0.388413 -0.361335 -0.263726 -0.253893 -0.247205 -0.250389 -0.240309 -0.626617 -0.616303 0.227761 0.254520 0.218702 0.273616 0.231200 0.212072 0.274435 0.243475 0.228269 0.239689 0.268572 0.240035 0.253546 0.245101 0.176661 0.214864 0.236429 0.233388 0.228954 0.227664 0.231583 0.233251 0.185833 0.220702 0.226013 0.221785 0.188065 0.00000 -6.99292325e-01 -1.27690101e+00 -1.57587454e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.7774 -3.2456 -4.0055 5.4531 -144.4068 -152.9673 -164.2598 -17.7260 -10.6103 -9.1102 9.4712 0.9107 -10.3818 -17.7260 -10.6103 -9.1102 -30.2484 32.7908 -114.7301 -14.7245 -50.0652 -5.4787 -12.9302 -27.6510 -36.5496 -10.3268 -6096.9719 -3723.1562 -2389.2254 -214.1722 57.2790 -299.4955 -28.5740 7.9574 142.5513 -1683.4139 -1454.5225 -985.5756 0.4457 -84.1265 -84.0931 0 -1418.1048332 4.994E-9 2.206E-5 7.0415786,0.6770727,-7.7186513,-13.1788242,-7.8885015,-6.7732461 C01 [X(C21H27N1O2S1)] -0.6992923 -1.276901 -1.5758745 @ 0.000017155 -0.000035004 0.000058834 0.000064221 0.000077198 -0.000022410 -0.000031700 -0.000006239 0.000066664 0.000018585 -0.000014945 -0.000056833 -0.000069666 -0.000047209 -0.000000218 0.000028440 -0.000019282 0.000028288 0.000012012 -0.000022740 -0.000041204 -0.000042673 0.000010018 -0.000024465 0.000019921 0.000004594 0.000036106 0.000007265 -0.000003126 -0.000031021 0.000019312 0.000034007 -0.000018890 -0.000027140 0.000011381 -0.000015544 -0.000041063 -0.000006410 -0.000008300 0.000002426 0.000020143 0.000001488 0.000007959 -0.000012011 -0.000043014 -0.000002927 -0.000030173 0.000018720 0.000003104 -0.000019824 0.000020223 0.000007673 0.000025267 0.000000946 -0.000033630 0.000016932 -0.000017606 0.000035707 -0.000024268 0.000005167 0.000006554 0.000025350 -0.000006938 -0.000009626 0.000012484 0.000019531 -0.000001821 0.000020104 -0.000006437 -0.000008897 0.000018928 -0.000008847 -0.000028856 -0.000002682 0.000026148 0.000001451 0.000008665 -0.000009856 0.000007405 0.000012651 -0.000000662 0.000007232 -0.000017915 -0.000023293 -0.000002787 -0.000010763 0.000008752 -0.000011778 -0.000018548 0.000011500 0.000006457 -0.000022641 -0.000005810 0.000008251 0.000007266 -0.000005582 0.000015160 -0.000003319 0.000013917 0.000004040 0.000022418 -0.000000650 0.000013745 -0.000026313 -0.000050271 -0.000017379 0.000016953 -0.000002695 0.000010968 -0.000004601 0.000007546 0.000006684 -0.000003429 -0.000003432 -0.000003506 -0.000006258 0.000013524 -0.000020454 0.000001378 0.000048632 0.000019665 -0.000025742 0.000008300 -0.000012298 0.000009311 -0.000013962 0.000004548 -0.000005037 -0.000011591 0.000007795 0.000009102 -0.000003360 -0.000009606 0.000008700 0.000013271 -0.000000898 0.000019102 0.000007330 0.000020117 0.000010278 -0.000013646 0.000000527 0.000012587 0.000018861 -0.000010551 -0.000013010 -0.000008895 0.000011568 -0.000021779 0.000003477 -0.000005503 -0.000001252 -0.000008225 -0.000003191 0.000009704 0.000026434 330.2951999999998 AuxInfo=1/0/N:11,12,24,25,23,21,22,20,19,13,16,17,15,14,9,18,10,8,7,6,5,4,2,3,1/E:(1,2)(3,4)(6,7)(11,12)(23,24)/CRV:5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3,17.3,18.3,19.3,23.1,24.1/rA:52SO1O1NCCC3C3CC3CCCC3C3C3C3CC3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;;s1;s1;s5;s6s7;s5;s5;s6;s6;s9;s7;s8;s10;s10;s4s13;s14;s15s19;s16;s17;s21s22;s4;s4;s9;s9;s11;s11;s11;s12;s12;s12;s13;s13;s14;s15;s16;s17;s18;s18;s19;s20;s21;s22;s23;s24;s24;s24;s25;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2028 CBGUSER 000034483 EM64L-G09RevD.01 2-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 150 C1[X(C21H27NO2S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 330.2951999999998 0 1 AuxInfo=1/0/N:11,12,24,25,23,21,22,20,19,13,16,17,15,14,9,18,10,8,7,6,5,4,2,3,1/E:(1,2)(3,4)(6,7)(11,12)(23,24)/CRV:5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3,17.3,18.3,19.3,23.1,24.1/rA:52SO1O1NCCC3C3CC3CCCC3C3C3C3CC3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;;s1;s1;s5;s6s7;s5;s5;s6;s6;s9;s7;s8;s10;s10;s4s13;s14;s15s19;s16;s17;s21s22;s4;s4;s9;s9;s11;s11;s11;s12;s12;s12;s13;s13;s14;s15;s16;s17;s18;s18;s19;s20;s21;s22;s23;s24;s24;s24;s25;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-1687.inp" -scrdir="/scratch/" chk=000034483-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 000034483 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 32 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 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 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 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000273 0.000071 0.104359 0.023952 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.966845e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2465.2607077490 312 720 312 96 96 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 52 52 52 1.00e+00 60 F C21H27NO2S 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 0 330.2951999999998 AuxInfo=1/0/N:11,12,24,25,23,21,22,20,19,13,16,17,15,14,9,18,10,8,7,6,5,4,2,3,1/E:(1,2)(3,4)(6,7)(11,12)(23,24)/CRV:5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3,17.3,18.3,19.3,23.1,24.1/rA:52SO1O1NCCC3C3CC3CCCC3C3C3C3CC3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;;s1;s1;s5;s6s7;s5;s5;s6;s6;s9;s7;s8;s10;s10;s4s13;s14;s15s19;s16;s17;s21s22;s4;s4;s9;s9;s11;s11;s11;s12;s12;s12;s13;s13;s14;s15;s16;s17;s18;s18;s19;s20;s21;s22;s23;s24;s24;s24;s25;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2295762 0.1605446 0.1351306 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= 21736 NPrTT= 108485 LenC2= 19034 LenP2D= 58092. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 312 RedAO= T EigKep= 5.02D-04 NBF= 312 NBsUse= 312 1.00D-06 EigRej= -1.00D+00 NBFU= 312 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= 296 296 298 298 298 MxSgAt= 52 MxSgA2= 52. 1 Closed 1 0 1 -1417.34391776265 -1417.50758837559 -0.163670612939 -1417.47315690768 0.034431467904 -1416.36361717072 1.109539736962 -1416.36346802288 0.000149147843 -1416.89161314665 -0.528145123777 -1416.37466714694 0.516945999711 -1415.74748461307 0.627182533873 -1418.01639513316 -2.268910520089 -1417.98931437963 0.027080753527 -1418.01212566560 -0.022811285968 -1418.09458020494 -0.082454539344 -1418.10354836671 -0.008968161767 -1418.10478895367 -0.001240586963 -1418.10484983912 -0.000060885443 -1418.10485510868 -0.000005269560 -1418.10485628265 -0.000001173977 -1418.10485642672 -0.000000144069 -1418.10485645246 -0.000000025743 -1418.10485645888 -0.000000006411 -1418.10485646101 -0.000000002137 -1418.10485646122 -0.000000000203 -1418.10485646140 -0.000000000179 -1418.10485646 23 1.411712491212e+03 -8.248055729908e+03 2.952977674486e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 314950 IEndB= 314950 NGot= 939524096 MDV= 939323443 LenX= 939323443 LenY= 939225658 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= 52. Will process 53 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=11 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= 939523260 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= 780000000 NMat= 159 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= 159 NMatS0= 159 NMatT0= 0 NMatD0= 159 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 159 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 156 vectors produced by pass 0 Test12= 2.07D-14 1.00D-09 XBig12= 5.43D+02 1.04D+01. AX will form 156 AO Fock derivatives at one time. 156 vectors produced by pass 1 Test12= 2.07D-14 1.00D-09 XBig12= 2.43D+02 2.93D+00. 156 vectors produced by pass 2 Test12= 2.07D-14 1.00D-09 XBig12= 1.07D+00 9.81D-02. 156 vectors produced by pass 3 Test12= 2.07D-14 1.00D-09 XBig12= 4.63D-04 1.30D-03. 90 vectors produced by pass 4 Test12= 2.07D-14 1.00D-09 XBig12= 6.20D-08 2.65D-05. 6 vectors produced by pass 5 Test12= 2.07D-14 1.00D-09 XBig12= 8.45D-12 2.29D-07. 3 vectors produced by pass 6 Test12= 2.07D-14 1.00D-09 XBig12= 4.05D-15 3.87D-09. InvSVY: IOpt=1 It= 1 EMax= 3.20D-14 Solved reduced A of dimension 723 with 159 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 269.67 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 273.264 35.321 289.239 -3.683 4.205 246.495 502.402 68.388 554.180 -17.079 21.599 537.619 (Enter /mnt/data/applications/G09/g09/l716.exe) PT11787.200S Tue May 2 03:25:35 2017 -88.24342 -18.74712 -18.74637 -13.98989 -9.96799 -9.96726 -9.93951 -9.93920 -9.92548 -9.92471 -9.92362 -9.92251 -9.92211 -9.92089 -9.91224 -9.91221 -9.91197 -9.91095 -9.91007 -9.90978 -9.90949 -9.90910 -9.90487 -9.90112 -9.89848 -7.83711 -5.85783 -5.85499 -5.85287 -0.93811 -0.85313 -0.83566 -0.81555 -0.78727 -0.75655 -0.75217 -0.70620 -0.68737 -0.68393 -0.67905 -0.65329 -0.63861 -0.63592 -0.62282 -0.59862 -0.56590 -0.56131 -0.55672 -0.54669 -0.52071 -0.51534 -0.50766 -0.47765 -0.45360 -0.44237 -0.43730 -0.43077 -0.42808 -0.42115 -0.41337 -0.40915 -0.40461 -0.40198 -0.39968 -0.39384 -0.38645 -0.37806 -0.37542 -0.37203 -0.36532 -0.35818 -0.35066 -0.34649 -0.34451 -0.34106 -0.33630 -0.33218 -0.32876 -0.32564 -0.32254 -0.32119 -0.31278 -0.31048 -0.30800 -0.30682 -0.29360 -0.29004 -0.24596 -0.24384 -0.23890 -0.23186 -0.22608 -0.22034 -0.21607 -0.20421 -0.16115 -0.08994 -0.06040 -0.06014 -0.04418 -0.03826 -0.02039 0.01001 0.02318 0.06514 0.07085 0.07118 0.07683 0.08225 0.09548 0.10002 0.10301 0.10921 0.11048 0.11199 0.11567 0.12311 0.12387 0.12666 0.13197 0.13575 0.13822 0.13938 0.14656 0.14822 0.15222 0.15389 0.16118 0.16437 0.16872 0.17326 0.17830 0.18042 0.18512 0.18565 0.19030 0.19397 0.19771 0.20017 0.21038 0.22094 0.22472 0.22726 0.22824 0.23485 0.23915 0.24223 0.24697 0.25497 0.25669 0.26241 0.26604 0.26949 0.27546 0.28276 0.28439 0.29257 0.29640 0.30366 0.31523 0.31942 0.32484 0.32867 0.33034 0.33416 0.34346 0.34722 0.34903 0.35454 0.35516 0.36074 0.36259 0.36751 0.37325 0.37357 0.37930 0.38028 0.38482 0.39364 0.39693 0.40103 0.40462 0.41312 0.41956 0.42444 0.42561 0.43066 0.44209 0.44389 0.45343 0.45914 0.46276 0.47229 0.47781 0.48763 0.49139 0.50356 0.51041 0.52127 0.53167 0.53347 0.54215 0.56893 0.57177 0.57800 0.59283 0.60096 0.61101 0.62004 0.62251 0.62845 0.63436 0.65275 0.66983 0.67206 0.67492 0.68574 0.69974 0.70991 0.72420 0.73577 0.74900 0.77058 0.78581 0.80276 0.80745 0.83026 0.83369 0.84507 0.86530 0.87763 0.89085 0.90851 0.91517 0.91697 0.91901 0.92885 0.94180 0.95486 0.95964 0.96151 0.96526 0.97256 0.98540 1.00987 1.01634 1.02838 1.03461 1.04347 1.05616 1.06403 1.06696 1.08443 1.08773 1.09303 1.10196 1.12316 1.12474 1.13236 1.13747 1.15325 1.15619 1.17913 1.18120 1.20456 1.21282 1.22512 1.23595 1.24268 1.27891 1.29392 1.30739 1.31645 1.33827 1.35089 1.36273 1.41287 1.46682 1.48875 1.51325 1.53653 1.55010 1.60623 5.15509 5.21625 5.23941 7.43356 22.30422 22.39330 22.51387 22.52531 22.55449 22.55722 22.57256 22.57402 22.59005 22.59459 22.62086 22.64011 22.65355 22.66013 22.68044 22.68718 22.69447 22.72251 22.75430 22.78250 22.78986 31.53341 41.45102 41.46672 191.67261 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 S O O N C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H 0.875240 -0.533636 -0.537601 -0.076822 -0.300558 -0.240745 0.315470 0.412908 -0.455813 0.415891 -0.680236 -0.700668 -0.393740 -0.348459 -0.404036 -0.335250 -0.388529 -0.361369 -0.263688 -0.253912 -0.247147 -0.250209 -0.240354 -0.626442 -0.616367 0.227796 0.254504 0.218699 0.273599 0.231217 0.212052 0.274446 0.243435 0.228274 0.239650 0.268561 0.240022 0.253621 0.245162 0.176656 0.214902 0.236411 0.233404 0.228940 0.227584 0.231613 0.233216 0.185768 0.220656 0.226033 0.221794 0.188061 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 C C C C C C C C C C C C C C C C C C C C C 0.875240 -0.533636 -0.537601 -0.076822 -0.300558 -0.240745 0.315470 0.412908 0.026487 0.415891 0.043279 0.029265 0.074184 -0.079899 -0.164014 -0.081629 -0.143367 0.030189 -0.027278 -0.020509 -0.018207 -0.022625 -0.008741 0.013198 0.019521 0.00000 8.12719985e-01 -9.68344723e-01 1.73339990e+00 2.73263648e+02 3.53214860e+01 2.89238904e+02 -3.68334968e+00 4.20548979e+00 2.46494798e+02 -7.3332 -5.2646 -3.6857 -0.0010 0.0006 0.0008 19.5257 22.7718 37.4490 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 18.4674 22.1798 37.3679 44.2672 51.2937 63.6809 76.0910 93.6441 115.5113 133.2104 144.1762 146.3976 159.9845 174.0731 177.7111 195.2404 202.7508 216.3399 231.5840 238.6535 240.5473 243.3132 258.8589 271.0432 300.7267 319.9130 332.0331 338.5862 349.2019 372.9019 398.8980 403.3032 412.7456 434.1563 453.4816 469.6234 493.4658 528.6303 548.9676 563.1423 590.7545 608.6190 616.7716 671.3782 689.8781 700.4678 736.0250 755.3971 772.9647 774.3634 787.5840 811.7520 817.7430 825.9871 849.6462 885.8293 903.4897 913.5916 921.0339 932.1010 946.1847 960.6798 981.1578 990.4974 992.8404 996.2995 998.8320 1008.8587 1026.7664 1031.9720 1034.3667 1039.6221 1054.6773 1071.2535 1081.4399 1087.7667 1091.0336 1093.6467 1106.8000 1131.6287 1143.0513 1159.7650 1176.0527 1180.8253 1188.6093 1201.0813 1206.8505 1220.2111 1251.1707 1262.8299 1264.4086 1276.4194 1287.9382 1296.5069 1312.1959 1332.0989 1338.0815 1357.1347 1371.1151 1382.7603 1384.8826 1399.6822 1417.7194 1428.0725 1439.2174 1440.5054 1446.8945 1453.8773 1459.8936 1461.3996 1465.6422 1469.8720 1470.4700 1474.3508 1476.6624 1477.1467 1483.5252 1487.5006 1492.2393 1571.4221 1585.7586 1606.4515 1610.3908 2812.9004 2842.7000 2859.5612 2982.6606 2989.3931 2997.3808 3002.5349 3009.5370 3018.5734 3030.7688 3047.3239 3071.9218 3076.1048 3077.6020 3082.5984 3088.2157 3103.9370 3106.9874 3127.8217 3128.8781 3137.5442 3138.2154 3150.7423 3151.4718 3160.1187 3166.8301 3170.4365 2.5492 4.2703 3.7687 5.3078 3.8159 4.7474 4.8417 2.5229 2.5574 1.8376 1.5397 3.8714 3.8102 1.7789 4.3014 3.2618 2.6237 3.3136 1.1102 2.8592 4.3637 1.5883 3.0233 2.9097 3.8674 3.5376 2.5137 2.8125 2.9591 3.7984 10.0485 2.8205 2.7707 7.0276 3.2649 3.6082 3.2944 4.3164 3.5718 3.3535 3.8606 5.1031 6.2963 4.7922 4.2065 1.5577 3.7900 1.3061 1.2989 3.4109 2.4573 7.1541 4.3438 2.0737 1.2540 1.4078 2.0589 3.6538 6.2068 1.4737 1.3604 1.3842 1.3935 5.5100 1.3388 1.3282 1.3475 3.2594 2.6814 2.3494 1.8726 2.6692 2.7644 2.1822 2.1188 1.8189 1.4030 1.6836 1.7336 1.4541 1.7189 1.6506 1.0541 1.0808 4.1170 1.1698 2.1359 2.4249 1.8538 2.1105 2.0386 1.6775 1.6865 1.1985 1.6271 1.4145 1.3662 9.1757 1.3782 7.1019 1.1872 1.1767 1.1432 2.1007 2.2004 1.1890 1.0561 1.0686 1.0622 1.0617 1.4096 1.1575 1.4002 1.0704 1.1568 1.0597 1.1005 1.6322 1.1495 6.4404 5.7756 6.1076 5.9121 1.0701 1.0575 1.0572 1.0373 1.0365 1.0607 1.0706 1.0740 1.0723 1.0716 1.0987 1.1034 1.0981 1.1011 1.0978 1.1003 1.0996 1.0996 1.0848 1.0853 1.0883 1.0890 1.0944 1.0925 1.0953 1.1007 1.1006 0.0005 0.0012 0.0031 0.0061 0.0059 0.0113 0.0165 0.0130 0.0201 0.0192 0.0189 0.0489 0.0575 0.0318 0.0800 0.0733 0.0635 0.0914 0.0351 0.0959 0.1488 0.0554 0.1194 0.1259 0.2061 0.2133 0.1633 0.1900 0.2126 0.3112 0.9421 0.2703 0.2781 0.7805 0.3956 0.4689 0.4727 0.7107 0.6342 0.6266 0.7938 1.1137 1.4112 1.2727 1.1795 0.4503 1.2097 0.4391 0.4572 1.2051 0.8980 2.7775 1.7114 0.8336 0.5333 0.6509 0.9902 1.7968 3.1022 0.7544 0.7176 0.7527 0.7904 3.1850 0.7776 0.7768 0.7921 1.9546 1.6656 1.4742 1.1805 1.6998 1.8117 1.4755 1.4600 1.2681 0.9840 1.1864 1.2513 1.0971 1.3232 1.3080 0.8590 0.8879 3.4270 0.9942 1.8329 2.1272 1.7098 1.9830 1.9202 1.6103 1.6482 1.1870 1.6507 1.4788 1.4413 9.9571 1.5265 8.0005 1.3415 1.3582 1.3538 2.5241 2.6854 1.4536 1.3026 1.3308 1.3338 1.3360 1.7841 1.4734 1.7838 1.3708 1.4862 1.3623 1.4270 2.1279 1.5081 9.3702 8.5569 9.2867 9.0335 4.9885 5.0349 5.0933 5.4372 5.4572 5.6146 5.6864 5.7315 5.7568 5.7993 6.0114 6.1349 6.1221 6.1445 6.1460 6.1824 6.2420 6.2539 6.2532 6.2601 6.3120 6.3189 6.4010 6.3929 6.4444 6.5041 6.5183 0.6912 0.4900 0.0697 2.4338 0.5241 1.8653 0.9500 1.3578 0.2238 0.0628 0.5357 3.2466 7.8940 1.1217 0.4604 0.9970 4.5955 4.2977 1.3018 2.6533 8.2334 1.2404 4.1653 1.2878 1.3760 0.8808 6.1404 4.1755 0.0421 1.7660 11.8076 0.1457 2.2835 33.2581 0.0541 6.6377 8.3812 12.0030 10.3874 1.3990 11.4795 1.3287 0.2165 15.7598 2.7847 61.6333 0.9895 12.1222 51.9268 4.9169 5.5088 43.1797 47.6812 5.0039 2.5026 0.1846 2.9418 20.3808 46.0558 2.0105 0.0798 1.2492 0.9859 0.7156 1.0737 0.5627 0.1207 17.5334 6.6069 11.6238 13.1047 12.8327 14.3833 18.3442 5.0423 3.2195 16.3995 31.7229 9.1850 6.6319 8.9038 13.0488 0.1185 0.0709 2.2803 7.0223 9.4019 0.1398 11.1890 5.9496 4.6803 22.4540 2.5648 11.1324 20.8850 5.0427 2.3971 1.5983 19.2310 1.2504 25.0696 21.2314 2.0672 15.4019 6.5832 5.3289 6.5737 4.0789 9.3724 14.8413 3.3121 6.4479 15.1687 8.7269 31.8683 9.6838 10.9066 11.1798 15.6165 0.9213 0.2165 0.0389 0.2187 66.7646 68.3380 218.6416 15.0586 31.2246 1.1629 3.7891 31.4502 44.0343 41.3246 0.3724 41.7589 2.3279 40.6015 14.4457 50.0208 7.6336 17.1637 0.7507 1.3146 3.6750 6.3205 32.8854 21.2968 26.0640 22.4727 13.8006 16 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 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