Gaussian 09 GINC-KIMIK2026 CBGUSER 000133624 EM64L-G09RevD.01 8-Jul-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 386.3219999999997 0 1 AuxInfo=1/0/N:22,23,18,19,20,21,27,29,26,28,15,16,17,12,13,14,10,11,25,9,24,8,6,7,5,4,2,3,1/E:(1,2)(3,4,5,6)(11,12)(14,15)(17,18)(27,28)/CRV:7.3,8.3,9.3,10.3,11.3,12.3,16.3,17.3,18.3,19.3,20.3,21.3,22.2,23.2,24.2,25.2,27.1,28.1/rA:56SO1O1NN2N2N2N2C3C3C3CCC3C3C3CCCCCCCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;s4;;s5s6;;s1;s9;s9;s10;s11;;s10s14;s11s14;s14;s12;s12;s13;s13;s17;s17;s4s6;s8s24;s25;s26;s8;s27s28;s12;s13;s15;s16;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s26;s27;s28;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-32460.inp" -scrdir="/scratch/" chk=000133624.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 000133624 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 32 16 16 14 14 14 14 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 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 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 2 2 2 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 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 R57 R58 1 1 1 1 4 4 5 6 6 8 8 9 9 10 10 11 11 12 12 12 13 13 13 14 14 14 15 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 25 26 26 27 27 28 28 29 2 3 4 9 5 24 7 7 24 25 28 10 11 12 15 13 16 18 19 30 20 21 31 15 16 17 32 33 22 23 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 25 26 27 53 29 54 29 55 56 1.4492 1.4481 1.726 1.7547 1.3099 1.3278 1.3274 1.3765 1.3131 1.3506 1.3519 1.395 1.395 1.4942 1.3949 1.4942 1.3948 1.5393 1.5395 1.0583 1.5395 1.5392 1.0813 1.3947 1.3949 1.4915 1.0869 1.0866 1.5405 1.5403 1.0986 1.0962 1.0967 1.0955 1.0951 1.0963 1.0957 1.0959 1.0957 1.0922 1.0958 1.0958 1.0952 1.0957 1.0954 1.0953 1.0953 1.0954 1.0958 1.442 1.3841 1.3904 1.0851 1.3905 1.0857 1.3856 1.0849 1.0838 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 2 3 3 4 1 1 5 4 7 5 25 1 1 10 9 9 12 9 9 13 10 10 10 18 18 19 11 11 11 20 20 21 15 15 16 10 10 14 11 11 14 14 14 14 22 22 23 12 12 12 35 35 36 12 12 12 38 38 39 13 13 13 41 41 42 13 13 13 44 44 45 17 17 17 47 47 48 17 17 17 50 50 51 4 4 6 8 8 24 25 25 27 26 26 29 8 8 29 27 27 28 1 1 1 1 1 1 4 4 4 5 6 7 8 9 9 9 10 10 10 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 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 23 23 23 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 29 29 29 3 4 9 4 9 9 5 24 24 7 24 6 28 10 11 11 12 15 15 13 16 16 18 19 30 19 30 30 20 21 31 21 31 31 16 17 17 14 32 32 14 33 33 22 23 34 23 34 34 35 36 37 36 37 37 38 39 40 39 40 40 41 42 43 42 43 43 44 45 46 45 46 46 47 48 49 48 49 49 50 51 52 51 52 52 6 25 25 24 26 26 27 53 53 29 54 54 29 55 55 28 56 56 122.8402 103.1153 110.0613 106.1252 107.8975 105.3435 123.0846 123.2627 113.6527 103.0326 105.6453 111.0628 116.2594 120.0138 119.9923 119.9939 121.503 120.0084 118.4886 121.5042 119.9938 118.502 112.3763 112.3812 124.2526 109.9332 94.4923 101.5623 112.3695 112.379 114.6176 109.9282 103.5948 103.2486 120.0084 119.9992 119.9923 119.9919 120.5459 119.4622 120.0036 120.1984 119.7978 112.4655 112.477 108.8848 109.8205 106.4104 106.4156 110.796 111.2287 112.0476 107.7625 107.7846 107.017 112.2325 110.8667 110.6125 107.2126 108.0868 107.6421 111.4651 110.4215 112.4414 107.1777 107.0811 108.023 110.7834 110.544 112.2016 107.796 107.8644 107.4755 110.7837 110.5033 111.9861 107.8747 107.8288 107.705 111.9963 110.5026 110.785 107.7034 107.8241 107.8695 106.6066 127.1699 126.2235 114.5231 124.2628 121.2141 117.7977 121.9339 120.2683 119.7367 120.1406 120.1227 124.0306 115.1631 120.8063 117.9128 121.0054 121.0818 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 3 3 9 9 2 2 3 3 4 4 1 24 1 1 5 5 4 24 7 7 28 28 25 25 1 1 11 11 1 1 10 10 9 9 9 15 15 15 9 9 12 12 9 9 9 16 16 16 9 9 13 13 10 10 10 19 19 19 30 30 30 10 10 10 18 18 18 30 30 30 11 11 11 21 21 21 31 31 31 11 11 11 20 20 20 31 31 31 16 16 17 17 15 15 17 17 15 15 15 16 16 16 14 14 14 23 23 23 34 34 34 14 14 14 22 22 22 34 34 34 4 4 6 6 8 8 24 24 25 25 53 53 26 26 54 54 8 8 55 55 1 1 1 1 1 1 1 1 1 1 1 1 4 4 4 4 4 4 5 6 6 6 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 14 14 14 14 14 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 27 28 28 28 28 4 4 4 4 4 4 9 9 9 9 9 9 5 5 24 24 24 24 7 7 24 24 25 25 28 28 10 10 10 10 11 11 11 11 12 12 12 12 12 12 15 15 15 15 13 13 13 13 13 13 16 16 16 16 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 20 21 21 21 21 21 21 21 21 21 15 15 15 15 16 16 16 16 17 17 17 17 17 17 22 22 22 22 22 22 22 22 22 23 23 23 23 23 23 23 23 23 25 25 25 25 26 26 26 26 27 27 27 27 29 29 29 29 29 29 29 29 5 24 5 24 5 24 10 11 10 11 10 11 7 7 6 25 6 25 6 5 4 25 24 26 29 55 12 15 12 15 13 16 13 16 18 19 30 18 19 30 14 32 14 32 20 21 31 20 21 31 14 33 14 33 35 36 37 35 36 37 35 36 37 38 39 40 38 39 40 38 39 40 41 42 43 41 42 43 41 42 43 44 45 46 44 45 46 44 45 46 10 32 10 32 11 33 11 33 22 23 34 22 23 34 47 48 49 47 48 49 47 48 49 50 51 52 50 51 52 50 51 52 8 26 8 26 27 53 27 53 29 54 29 54 28 56 28 56 27 56 27 56 -85.4108 94.5833 144.2744 -35.7315 30.0034 -150.0025 -9.4712 170.5456 126.9659 -53.0173 -120.0013 60.0156 179.9876 -0.007 179.9905 0.0047 -0.0149 179.9993 0.0258 -0.0356 0.0292 -179.9848 179.9819 -0.0054 -0.0117 179.9583 -0.0038 -179.9781 179.9794 0.005 -0.0408 179.9779 179.976 -0.0053 -117.6639 117.708 -5.156 62.3108 -62.3173 174.8187 -0.0047 -179.9988 -179.9798 0.0261 -117.6769 117.7088 0.2387 62.3047 -62.3097 -179.7798 0.0052 179.8891 -179.9766 -0.0927 57.9688 177.8112 -62.4497 -176.0647 -56.2223 63.5168 -72.0391 47.8033 167.5424 62.1125 -178.0237 -58.6894 -63.8511 56.0127 175.3469 -163.0136 -43.1499 76.1844 -71.0274 169.9581 49.2294 54.9272 -64.0873 175.184 164.7113 45.6969 -75.0319 -56.2875 -175.716 64.3288 177.7633 58.3348 -61.6204 67.7509 -51.6776 -171.6328 0.0047 179.9988 -179.988 0.0061 -0.0049 -179.8893 179.9878 0.1034 -117.6939 117.6834 -0.0119 62.3134 -62.3093 179.9954 55.1006 174.6012 -65.3241 -178.8276 -59.327 60.7476 -64.0368 55.4638 175.5385 65.3268 -174.5941 -55.0996 -60.7384 59.3406 178.8351 -175.5259 -55.4469 64.0476 89.9957 -90.0166 -89.9875 90.0002 0.0142 -179.9321 -179.9722 0.0814 -0.0064 -179.9717 179.9409 -0.0244 -0.0088 -179.9681 179.9565 -0.0028 0.0187 179.978 -179.9496 0.0097 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 313 336 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 56 56 56 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 27028 NPrTT= 136149 LenC2= 23048 LenP2D= 69155. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 352 RedAO= T EigKep= 2.79D-04 NBF= 352 NBsUse= 352 1.00D-06 EigRej= -1.00D+00 NBFU= 352 Using GEDIIS/GDIIS optimizer. local minimum Step number 55 out of a maximum of 313 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00092 0.00190 0.00226 0.00229 0.00234 0.00256 0.00274 0.00390 0.00425 0.00626 0.00826 0.01161 0.01396 0.01646 0.01715 0.01769 0.02041 0.02132 0.02148 0.02169 0.02193 0.02207 0.02218 0.02243 0.02262 0.02270 0.02293 0.02312 0.02430 0.02616 0.03523 0.03804 0.03862 0.04001 0.04643 0.04757 0.04840 0.05014 0.05226 0.05258 0.05366 0.05389 0.05391 0.05436 0.05495 0.05500 0.05547 0.05600 0.05609 0.05610 0.05778 0.05796 0.06102 0.06384 0.08649 0.09788 0.12281 0.12562 0.14144 0.14919 0.15560 0.15797 0.15918 0.15973 0.15988 0.15997 0.16000 0.16000 0.16000 0.16001 0.16001 0.16002 0.16010 0.16016 0.16017 0.16030 0.16038 0.16054 0.16061 0.16136 0.16188 0.16199 0.16456 0.16706 0.16933 0.17374 0.18136 0.18270 0.18308 0.21985 0.22198 0.22457 0.22845 0.23520 0.23836 0.24258 0.24738 0.25009 0.25292 0.25527 0.26151 0.26909 0.28344 0.28489 0.28519 0.28624 0.29073 0.29147 0.29628 0.32749 0.33313 0.33776 0.33872 0.34051 0.34094 0.34110 0.34119 0.34147 0.34155 0.34160 0.34168 0.34179 0.34197 0.34198 0.34205 0.34208 0.34223 0.34235 0.34567 0.34634 0.34691 0.34992 0.35231 0.35313 0.35375 0.35412 0.35532 0.35727 0.36553 0.38334 0.38886 0.39442 0.41720 0.42895 0.44211 0.45016 0.45292 0.45752 0.46457 0.46660 0.47001 0.47787 0.49973 0.52366 0.53449 0.53703 0.54243 0.57788 0.61482 0.68736 0.78092 0.96448 RFO step: Lambda=-1.41548956D-07. 1 2 3 0.00192692 0.00000205 0.00000000 0.00000128 0.00000018 0.00000018 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 R57 R58 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 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 3.05072 3.04755 4.00878 3.62918 2.63668 2.61984 2.56266 2.67504 2.57926 2.58827 2.57182 2.68652 2.68546 2.90161 2.68421 2.90489 2.67480 2.92473 2.94148 2.08496 2.93283 2.93368 2.08311 2.66613 2.66976 2.89056 2.06888 2.07014 2.93448 2.93373 2.09421 2.08856 2.08797 2.08958 2.09107 2.08844 2.08408 2.08926 2.08852 2.08762 2.08617 2.08874 2.08995 2.08760 2.08888 2.08972 2.08962 2.08877 2.08722 2.76689 2.67999 2.66484 2.06651 2.67476 2.06871 2.67393 2.06986 2.06778 2.04129 1.75828 2.02420 1.95775 1.93781 1.70459 1.88575 2.47776 1.89883 1.85924 1.85840 1.91586 2.05578 2.08524 2.00185 2.19570 2.21300 1.99818 2.07107 2.20579 2.01456 2.06283 1.97845 1.90315 1.90367 1.93801 1.87264 1.86401 1.93554 1.92819 1.93685 1.94616 1.86443 1.85007 2.06610 2.10330 2.11376 2.15255 2.05653 2.07410 2.13897 2.05595 2.08824 1.94323 1.94501 1.87876 1.93516 1.87891 1.87946 1.95269 1.90158 1.96283 1.88552 1.89199 1.86574 1.93105 1.91509 1.94383 1.88900 1.89025 1.89330 1.95684 1.91037 1.94396 1.87882 1.88463 1.88677 1.93344 1.91366 1.95057 1.88605 1.89391 1.88440 1.94399 1.92540 1.93872 1.89016 1.88296 1.88051 1.93918 1.92547 1.94373 1.88017 1.88255 1.89064 1.89241 2.20254 2.18800 2.02907 2.14949 2.10463 2.06393 2.08306 2.13618 2.07952 2.09910 2.10456 2.14733 2.02009 2.11577 2.07018 2.11633 2.09667 -1.09798 1.78377 3.00112 -0.40031 0.96823 -2.43321 -0.14076 3.02932 2.24481 -0.86829 -1.98994 1.18014 2.98320 0.00962 -2.88870 0.27552 -0.00811 -3.12707 -0.00756 0.00271 0.00335 3.12256 -3.12546 0.01929 -0.01181 3.12895 0.10713 -3.08207 -3.06638 0.02761 -0.05897 3.08500 3.11320 -0.02601 -2.53412 1.58055 -0.44902 0.65685 -1.51166 2.74195 -0.01396 3.13175 3.08419 -0.05329 -2.13048 1.98573 -0.06112 1.00868 -1.15830 3.07803 0.01026 -3.13677 -3.12916 0.00699 0.91485 2.99845 -1.21948 3.06430 -1.13529 0.92996 -1.18792 0.89568 2.96093 1.11387 -3.08615 -0.98955 -1.07828 1.00489 3.10148 -3.11455 -1.03139 1.06521 -1.12294 3.07661 0.99117 1.03376 -1.04988 -3.13531 3.04760 0.96396 -1.12148 -1.06006 -3.14015 1.05421 3.06227 0.98217 -1.10665 1.03962 -1.04047 -3.12929 0.00080 3.13824 -3.13459 0.00285 0.00124 -3.13482 3.13659 0.00054 -2.04745 2.06518 0.00802 1.10051 -1.07004 -3.12720 0.99666 3.09627 -1.10284 -3.11043 -1.01082 1.07327 -1.05873 1.04088 3.12496 1.11325 -3.08594 -0.98585 -1.06185 1.02215 3.12224 -3.11321 -1.02921 1.07088 0.23187 -2.91278 -2.88339 0.25513 -0.01239 3.13353 3.13249 -0.00478 -0.00233 -3.13841 3.13481 -0.00128 0.00916 -3.13384 -3.13796 0.00223 -0.00214 3.14084 3.14032 0.00012 0.00004 0.00006 -0.00002 0.00001 0.00006 -0.00002 -0.00003 0.00002 -0.00002 0.00003 -0.00001 -0.00001 0.00002 -0.00001 -0.00002 -0.00001 0.00003 0.00000 0.00004 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00002 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00002 0.00002 -0.00002 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00004 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00002 -0.00001 0.00005 0.00002 -0.00003 -0.00003 0.00000 0.00003 -0.00003 0.00003 0.00001 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0.00006 0.00009 -0.00022 0.00004 -0.00009 0.00006 0.00004 -0.00008 -0.00002 -0.00001 0.00003 0.00017 -0.00002 -0.00015 0.00009 -0.00002 -0.00006 -0.00005 -0.00012 0.00000 -0.00008 0.00017 0.00009 -0.00021 0.00011 0.00010 -0.00001 0.00004 -0.00002 -0.00002 0.00001 0.00001 0.00002 -0.00003 0.00000 0.00001 -0.00003 0.00002 0.00009 -0.00010 0.00000 0.00000 -0.00002 0.00002 0.00010 0.00003 -0.00002 -0.00003 0.00000 -0.00008 -0.00012 0.00007 0.00000 0.00011 -0.00003 -0.00002 -0.00008 0.00005 -0.00003 0.00006 -0.00006 0.00009 0.00003 -0.00002 0.00017 -0.00001 -0.00010 -0.00009 0.00000 0.00000 0.00004 -0.00001 0.00001 -0.00003 -0.00003 0.00000 0.00000 0.00003 -0.00002 0.00000 -0.00004 0.00008 -0.00004 0.00008 0.00004 -0.00012 0.00002 0.00001 -0.00003 -0.00005 0.00003 0.00001 0.00004 -0.00002 -0.00003 0.00002 -0.00003 0.00000 0.00002 -0.00051 0.00011 -0.00043 -0.00013 -0.00067 0.00040 0.00031 0.00042 0.00032 0.00069 0.00060 -0.00076 -0.00037 0.00110 0.00099 0.00056 0.00045 0.00005 0.00029 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0.00011 -0.00014 0.00011 0.00000 -0.00001 -0.00009 0.00005 -0.00003 0.00006 -0.00006 0.00010 0.00001 -0.00001 0.00016 -0.00001 -0.00008 -0.00008 -0.00001 0.00000 0.00006 -0.00002 0.00000 -0.00003 -0.00001 0.00000 0.00000 0.00003 -0.00001 0.00000 -0.00007 0.00003 0.00005 0.00002 0.00004 -0.00005 0.00001 0.00000 -0.00002 -0.00004 0.00003 0.00001 0.00004 -0.00002 -0.00002 0.00002 -0.00002 0.00000 -0.00068 -0.00061 -0.00069 -0.00062 -0.00077 -0.00069 0.00049 0.00023 0.00059 0.00034 0.00099 0.00073 -0.00046 -0.00045 0.00060 0.00029 0.00068 0.00038 0.00006 0.00036 -0.00063 -0.00032 -0.00015 -0.00015 0.00018 0.00004 -0.00056 -0.00066 -0.00028 -0.00037 -0.00018 0.00030 -0.00045 0.00002 0.00295 0.00319 0.00311 0.00304 0.00327 0.00319 0.00046 0.00032 0.00039 0.00026 0.00067 0.00074 0.00062 0.00018 0.00026 0.00013 0.00028 0.00014 0.00071 0.00058 0.00077 0.00080 0.00083 0.00038 0.00041 0.00045 0.00066 0.00069 0.00073 -0.00121 -0.00104 -0.00107 -0.00083 -0.00066 -0.00069 -0.00114 -0.00098 -0.00101 0.00054 0.00050 0.00037 0.00053 0.00049 0.00036 0.00052 0.00048 0.00035 -0.00012 -0.00011 -0.00011 0.00008 0.00009 0.00009 0.00007 0.00008 0.00008 -0.00020 -0.00007 -0.00004 0.00010 -0.00019 -0.00006 -0.00035 -0.00022 -0.00069 -0.00073 -0.00070 -0.00053 -0.00056 -0.00053 0.00001 -0.00002 -0.00002 0.00000 -0.00003 -0.00004 0.00000 -0.00003 -0.00003 -0.00015 -0.00012 -0.00012 -0.00022 -0.00019 -0.00019 -0.00019 -0.00016 -0.00017 0.00144 0.00144 0.00108 0.00108 0.00005 0.00000 0.00004 0.00000 0.00004 -0.00005 0.00008 0.00000 -0.00001 0.00000 0.00007 0.00008 -0.00011 -0.00011 0.00004 0.00004 3.05084 3.04768 4.00836 3.62931 2.63685 2.61981 2.56261 2.67506 2.57920 2.58831 2.57182 2.68642 2.68549 2.90168 2.68423 2.90485 2.67484 2.92477 2.94159 2.08492 2.93281 2.93366 2.08314 2.66610 2.66978 2.89055 2.06892 2.07015 2.93447 2.93372 2.09422 2.08854 2.08798 2.08962 2.09107 2.08841 2.08407 2.08927 2.08851 2.08761 2.08618 2.08875 2.08997 2.08760 2.08888 2.08973 2.08963 2.08877 2.08722 2.76681 2.67999 2.66486 2.06651 2.67476 2.06871 2.67395 2.06986 2.06778 2.04127 1.75796 2.02427 1.95821 1.93786 1.70432 1.88592 2.47752 1.89890 1.85913 1.85846 1.91590 2.05571 2.08524 2.00184 2.19572 2.21332 1.99819 2.07073 2.20594 2.01452 2.06272 1.97824 1.90294 1.90376 1.93807 1.87282 1.86413 1.93532 1.92832 1.93696 1.94615 1.86445 1.85005 2.06606 2.10332 2.11379 2.15257 2.05648 2.07413 2.13900 2.05591 2.08825 1.94331 1.94494 1.87875 1.93518 1.87888 1.87948 1.95271 1.90166 1.96286 1.88549 1.89191 1.86572 1.93099 1.91520 1.94369 1.88912 1.89026 1.89329 1.95675 1.91042 1.94392 1.87888 1.88456 1.88687 1.93345 1.91366 1.95073 1.88604 1.89383 1.88432 1.94398 1.92540 1.93878 1.89014 1.88296 1.88048 1.93917 1.92547 1.94373 1.88020 1.88253 1.89064 1.89234 2.20257 2.18805 2.02909 2.14952 2.10457 2.06394 2.08307 2.13617 2.07948 2.09913 2.10457 2.14736 2.02007 2.11575 2.07020 2.11631 2.09667 -1.09867 1.78316 3.00043 -0.40093 0.96746 -2.43390 -0.14028 3.02955 2.24540 -0.86796 -1.98895 1.18088 2.98275 0.00917 -2.88810 0.27582 -0.00742 -3.12670 -0.00750 0.00307 0.00273 3.12223 -3.12561 0.01913 -0.01163 3.12899 0.10657 -3.08273 -3.06665 0.02724 -0.05915 3.08529 3.11275 -0.02599 -2.53117 1.58374 -0.44591 0.65989 -1.50839 2.74515 -0.01350 3.13208 3.08458 -0.05303 -2.12981 1.98648 -0.06050 1.00886 -1.15804 3.07817 0.01053 -3.13663 -3.12845 0.00757 0.91562 2.99925 -1.21864 3.06467 -1.13488 0.93041 -1.18726 0.89637 2.96166 1.11266 -3.08719 -0.99063 -1.07911 1.00423 3.10079 -3.11570 -1.03236 1.06420 -1.12240 3.07710 0.99154 1.03430 -1.04939 -3.13495 3.04812 0.96443 -1.12113 -1.06017 -3.14026 1.05411 3.06235 0.98226 -1.10655 1.03970 -1.04039 -3.12921 0.00060 3.13817 -3.13463 0.00294 0.00105 -3.13488 3.13624 0.00032 -2.04814 2.06445 0.00733 1.09999 -1.07061 -3.12773 0.99667 3.09625 -1.10286 -3.11043 -1.01085 1.07323 -1.05872 1.04085 3.12493 1.11310 -3.08606 -0.98598 -1.06206 1.02196 3.12205 -3.11340 -1.02938 1.07071 0.23331 -2.91134 -2.88231 0.25622 -0.01234 3.13353 3.13253 -0.00478 -0.00229 -3.13846 3.13489 -0.00128 0.00915 -3.13384 -3.13788 0.00231 -0.00225 3.14073 3.14037 0.00016 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000062 0.000015 0.009534 0.001927 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.789430e-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 R55 R56 R57 R58 1 1 1 1 4 4 5 6 6 8 8 9 9 10 10 11 11 12 12 12 13 13 13 14 14 14 15 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 25 26 26 27 27 28 28 29 2 3 4 9 5 24 7 7 24 25 28 10 11 12 15 13 16 18 19 30 20 21 31 15 16 17 32 33 22 23 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 25 26 27 53 29 54 29 55 56 1.6144 1.6127 2.1214 1.9205 1.3953 1.3864 1.3561 1.4156 1.3649 1.3697 1.3609 1.4216 1.4211 1.5355 1.4204 1.5372 1.4154 1.5477 1.5566 1.1033 1.552 1.5524 1.1023 1.4109 1.4128 1.5296 1.0948 1.0955 1.5529 1.5525 1.1082 1.1052 1.1049 1.1058 1.1065 1.1052 1.1028 1.1056 1.1052 1.1047 1.104 1.1053 1.106 1.1047 1.1054 1.1058 1.1058 1.1053 1.1045 1.4642 1.4182 1.4102 1.0936 1.4154 1.0947 1.415 1.0953 1.0942 -DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 2 3 3 4 1 1 5 4 7 5 25 1 1 10 9 9 12 9 9 13 10 10 10 18 18 19 11 11 11 20 20 21 15 15 16 10 10 14 11 11 14 14 14 14 22 22 23 12 12 12 35 35 36 12 12 12 38 38 39 13 13 13 41 41 42 13 13 13 44 44 45 17 17 17 47 47 48 17 17 17 50 50 51 4 4 6 8 8 24 25 25 27 26 26 29 8 8 29 27 27 28 1 1 1 1 1 1 4 4 4 5 6 7 8 9 9 9 10 10 10 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 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 23 23 23 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 29 29 29 3 4 9 4 9 9 5 24 24 7 24 6 28 10 11 11 12 15 15 13 16 16 18 19 30 19 30 30 20 21 31 21 31 31 16 17 17 14 32 32 14 33 33 22 23 34 23 34 34 35 36 37 36 37 37 38 39 40 39 40 40 41 42 43 42 43 43 44 45 46 45 46 46 47 48 49 48 49 49 50 51 52 51 52 52 6 25 25 24 26 26 27 53 53 29 54 54 29 55 55 28 56 56 116.957 100.7423 115.9781 112.171 111.0286 97.6657 108.0456 141.9651 108.7947 106.5265 106.4786 109.7705 117.7875 119.4753 114.6975 125.8046 126.7955 114.4871 118.6635 126.3827 115.426 118.1912 113.357 109.0423 109.0723 111.0399 107.2942 106.7997 110.8981 110.4773 110.9734 111.5068 106.824 106.0012 118.379 120.5104 121.1096 123.3321 117.8306 118.837 122.5542 117.7975 119.6476 111.3389 111.4409 107.6451 110.8763 107.6537 107.6854 111.8808 108.9526 112.4621 108.0324 108.4031 106.8991 110.6412 109.7267 111.3732 108.2319 108.3035 108.4783 112.1189 109.4563 111.3805 107.6482 107.9811 108.1039 110.7778 109.6449 111.7595 108.0629 108.5132 107.968 111.3827 110.3174 111.0804 108.2979 107.8857 107.7453 111.1067 110.3214 111.3675 107.7258 107.862 108.3256 108.4269 126.1962 125.3631 116.257 123.1566 120.5862 118.2546 119.3508 122.3941 119.1475 120.2695 120.5822 123.0328 115.7428 121.2245 118.6123 121.257 120.1306 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 3 3 9 9 2 2 3 3 4 4 1 24 1 1 5 5 4 24 7 7 28 28 25 25 1 1 11 11 1 1 10 10 9 9 9 15 15 15 9 9 12 12 9 9 9 16 16 16 9 9 13 13 10 10 10 19 19 19 30 30 30 10 10 10 18 18 18 30 30 30 11 11 11 21 21 21 31 31 31 11 11 11 20 20 20 31 31 31 16 16 17 17 15 15 17 17 15 15 15 16 16 16 14 14 14 23 23 23 34 34 34 14 14 14 22 22 22 34 34 34 4 4 6 6 8 8 24 24 25 25 53 53 26 26 54 54 8 8 55 1 1 1 1 1 1 1 1 1 1 1 1 4 4 4 4 4 4 5 6 6 6 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 14 14 14 14 14 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 27 28 28 28 4 4 4 4 4 4 9 9 9 9 9 9 5 5 24 24 24 24 7 7 24 24 25 25 28 28 10 10 10 10 11 11 11 11 12 12 12 12 12 12 15 15 15 15 13 13 13 13 13 13 16 16 16 16 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 20 21 21 21 21 21 21 21 21 21 15 15 15 15 16 16 16 16 17 17 17 17 17 17 22 22 22 22 22 22 22 22 22 23 23 23 23 23 23 23 23 23 25 25 25 25 26 26 26 26 27 27 27 27 29 29 29 29 29 29 29 5 24 5 24 5 24 10 11 10 11 10 11 7 7 6 25 6 25 6 5 4 25 24 26 29 55 12 15 12 15 13 16 13 16 18 19 30 18 19 30 14 32 14 32 20 21 31 20 21 31 14 33 14 33 35 36 37 35 36 37 35 36 37 38 39 40 38 39 40 38 39 40 41 42 43 41 42 43 41 42 43 44 45 46 44 45 46 44 45 46 10 32 10 32 11 33 11 33 22 23 34 22 23 34 47 48 49 47 48 49 47 48 49 50 51 52 50 51 52 50 51 52 8 26 8 26 27 53 27 53 29 54 29 54 28 56 28 56 27 56 27 -62.9098 102.2023 171.9515 -22.9363 55.4754 -139.4125 -8.0651 173.5671 128.6183 -49.7495 -114.0149 67.6173 170.925 0.5513 -165.5101 15.7863 -0.4644 -179.168 -0.4333 0.1555 0.1922 178.9093 -179.0756 1.105 -0.6769 179.2756 6.1382 -176.5898 -175.6904 1.5817 -3.3788 176.7574 178.3733 -1.4905 -145.1945 90.5589 -25.727 37.6349 -86.6117 157.1024 -0.7997 179.4363 176.7109 -3.0531 -122.0674 113.7741 -3.502 57.793 -66.3655 176.3584 0.5878 -179.7239 -179.2877 0.4006 52.4173 171.7986 -69.8709 175.5712 -65.0475 53.283 -68.0628 51.3185 169.649 63.8201 -176.8233 -56.6973 -61.7809 57.5758 177.7018 -178.4507 -59.0941 61.032 -64.3396 176.2767 56.7901 59.2302 -60.1535 -179.6401 174.6144 55.2307 -64.2559 -60.7367 -179.9174 60.402 175.4551 56.2744 -63.4062 59.566 -59.6148 -179.2954 0.0461 179.8078 -179.5987 0.163 0.0709 -179.6118 179.7135 0.0307 -117.3102 118.326 0.4598 63.0548 -61.309 -179.1752 57.1043 177.403 -63.1879 -178.2142 -57.9155 61.4936 -60.6605 59.6382 179.0473 63.7844 -176.8115 -56.4853 -60.8393 58.5649 178.8911 -178.3737 -58.9695 61.3567 13.2854 -166.8902 -165.2063 14.6181 -0.7098 179.5379 179.4783 -0.274 -0.1332 -179.8178 179.6111 -0.0734 0.5249 -179.5558 -179.7916 0.1278 -0.1228 179.9569 179.9273 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 386.3219999999997 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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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 27 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 28 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 29 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 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AuxInfo=1/0/N:22,23,18,19,20,21,15,16,17,12,13,14,10,11,9,2,3,1;27,29,26,28,25,24,8,4,6,5,7/E:(1,2)(3,4,5,6)(7,8)(10,11)(13,14)(16,17);(8,9)(10,11)/CRV:7.3,8.3,12.3,13.3,14.3,15.3,16.1,17.1,18.3;1.3,2.3,3.3,4.3,5.3,6.3,7.2,8.2,9.2,10.2,11.2/rA:56S3O1O1N2N2N2N2N2C3C3C3CCC3C3C3CCCCCCCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;;s4;;s5s6;;s1;s9;s9;s10;s11;;s10s14;s11s14;s14;s12;s12;s13;s13;s17;s17;s4s6;s8s24;s25;s26;s8;s27s28;s12;s13;s15;s16;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s26;s27;s28;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2499882 0.1042507 0.0914765 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= 334 334 334 334 334 MxSgAt= 56 MxSgA2= 56. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 56 56 56 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 56 56 56 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 56 56 56 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 56 56 56 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 56 56 56 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 56 56 56 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 56 56 56 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 56 56 56 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 56 56 56 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 56 56 56 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 56 56 56 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 56 56 56 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 56 56 56 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 56 56 56 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 56 56 56 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 56 56 56 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 56 56 56 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 56 56 56 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 56 56 56 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 56 56 56 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 56 56 56 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 56 56 56 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 56 56 56 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 56 56 56 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 56 56 56 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 56 56 56 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 56 56 56 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 56 56 56 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 56 56 56 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 56 56 56 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 56 56 56 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 56 56 56 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 56 56 56 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 56 56 56 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 56 56 56 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 56 56 56 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 56 56 56 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 56 56 56 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 56 56 56 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 56 56 56 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 56 56 56 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 56 56 56 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 56 56 56 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 56 56 56 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 56 56 56 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 56 56 56 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 56 56 56 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 56 56 56 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 56 56 56 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 56 56 56 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 56 56 56 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 56 56 56 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 56 56 56 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 56 56 56 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 27028 NPrTT= 136149 LenC2= 22715 LenP2D= 67711. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 352 RedAO= T EigKep= 3.20D-04 NBF= 352 NBsUse= 352 1.00D-06 EigRej= -1.00D+00 NBFU= 352 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= 332 333 333 333 333 MxSgAt= 56 MxSgA2= 56. 1 Closed 1 0 1 -1635.70929493565 -1634.96909318915 0.740201746492 -1636.30413768284 -1.335044493690 -1636.53792084186 -0.233783159018 -1636.58400894375 -0.046088101893 -1636.62201099781 -0.038002054059 -1636.62548079198 -0.003469794164 -1636.62588610380 -0.000405311822 -1636.62595563907 -0.000069535267 -1636.62596744751 -0.000011808439 -1636.62586027084 0.000107176669 -1636.62587122158 -0.000010950747 -1636.62586228441 0.000008937170 -1636.62587547865 -0.000013194238 -1636.62587598415 -0.000000505501 -1636.62587599400 -0.000000009844 -1636.62587599536 -0.000000001368 -1636.62587599559 -0.000000000229 -1636.62587599562 -0.000000000022 -1636.62587599560 0.000000000016 -1636.62587600 20 1.633184963355e+03 -1.022427862874e+04 3.756478073577e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 394598 IEndB= 394598 NGot= 939524096 MDV= 939270395 LenX= 939270395 LenY= 939146050 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. -8.35562333e-01 4.59141488e-01 1.67180483e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 16 8 8 7 7 7 7 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 -0.090748826 -0.044920557 -0.042241574 0.045282624 0.160209626 -0.029515128 0.083459666 -0.065197182 0.142607115 0.002810149 0.004848145 0.031081063 -0.033301324 -0.004748034 -0.039946609 0.023976962 -0.019191465 -0.035487230 -0.008119366 -0.018470560 -0.053868258 0.001880012 -0.011172395 0.004711965 -0.044064499 -0.011698147 -0.009274389 0.017638111 0.026453870 -0.002569317 0.012312635 -0.018943514 0.003595236 -0.034739244 0.049307598 0.002451075 0.009309837 -0.028441309 -0.002247117 -0.009050101 -0.001290704 -0.000413590 0.000364641 -0.002744729 0.001117463 0.003104581 0.002300912 0.000452994 -0.019379800 -0.005997547 -0.000274616 -0.019950438 -0.002434768 0.007904556 -0.006224668 -0.003123916 -0.004682219 -0.006375496 -0.005104892 -0.003330147 -0.002290271 0.001070469 0.005044369 0.000887282 0.002113203 0.003127126 0.001026387 0.001821690 -0.003466695 0.028491226 -0.001372166 0.008911634 -0.002778666 -0.006499485 0.005245844 0.005022060 0.014995391 -0.006317102 0.012616638 0.015226945 0.002698441 -0.008830395 -0.021023219 0.004708964 0.009995684 0.005493746 0.007663024 0.028551760 -0.019171783 -0.005619325 0.008879608 0.010741920 0.002162229 -0.002199643 0.004475396 0.000016655 0.000556963 -0.005039348 0.000224791 -0.001983523 0.006627324 -0.000314148 0.002091121 -0.002278026 0.005737555 0.002708076 0.004721379 -0.002261643 -0.008804984 0.000686923 0.003457919 -0.008083861 -0.000646407 -0.002159255 0.002290283 0.005218627 0.001332306 0.001981881 -0.002756636 -0.005523437 -0.006030216 -0.004176851 0.000159027 0.004876107 -0.003215641 0.000939931 0.000483650 0.004301023 -0.005835399 0.000913170 0.003304020 0.004858096 0.004629353 -0.003314147 -0.000969673 -0.006675349 -0.003092648 -0.000180305 0.001255124 0.002759923 0.005742552 -0.006200428 -0.001350228 -0.000570077 0.003527851 -0.005820937 0.000144131 0.003544261 -0.005736683 0.000535404 -0.006255239 -0.001294999 0.000452033 0.001486572 0.002048246 -0.005756257 -0.002268298 0.003167156 -0.004778730 0.003606521 0.005208643 0.000167709 0.000696780 -0.005922555 0.004908272 0.004097058 -0.000910693 0.005442767 0.160209626 0.023896345 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1636.76060781320 -1636.76063505938 -0.000027246182 -1636.76062646015 0.000008599226 -1636.76063539148 -0.000008931332 -1636.76063564312 -0.000000251637 -1636.76063570785 -0.000000064729 -1636.76063572181 -0.000000013957 -1636.76063572341 -0.000000001599 -1636.76063572358 -0.000000000175 -1636.76063572358 0.000000000002 -1636.76063572 10 1.629664827119e+03 -9.964289635041e+03 3.629615966901e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 394598 IEndB= 394598 NGot= 939524096 MDV= 939270395 LenX= 939270395 LenY= 939146050 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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V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -88.316044 -18.800650 -18.798406 -14.084152 -14.068162 -14.058516 -14.033905 -14.020869 -9.987938 -9.979653 -9.975010 -9.955311 -9.951535 -9.949813 -9.942327 -9.936043 -9.935932 -9.934709 -9.925331 -9.923046 -9.922792 -9.917648 -9.915615 -9.897709 -9.896409 -9.890620 -9.889906 -9.888797 -9.877182 -7.906871 -5.927081 -5.924861 -5.923893 -1.037085 -1.000672 -0.911548 -0.890953 -0.844111 -0.820407 -0.811898 -0.757438 -0.754086 -0.750292 -0.718568 -0.714779 -0.704317 -0.673512 -0.645160 -0.626939 -0.619870 -0.617236 -0.615919 -0.603796 -0.588448 -0.572587 -0.570673 -0.549328 -0.548983 -0.513992 -0.504919 -0.501235 -0.481231 -0.467677 -0.459049 -0.448767 -0.441358 -0.435113 -0.425698 -0.422056 -0.411122 -0.408901 -0.408200 -0.393983 -0.393625 -0.389345 -0.383516 -0.379339 -0.377023 -0.375701 -0.372997 -0.364242 -0.354784 -0.351368 -0.349882 -0.344629 -0.337863 -0.336255 -0.329375 -0.324516 -0.312837 -0.309896 -0.308043 -0.304387 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0.387400 0.397559 0.401123 0.406798 0.407514 0.413176 0.424894 0.427417 0.428567 0.430820 0.439199 0.440732 0.448797 0.456483 0.459401 0.462859 0.477071 0.480965 0.485835 0.489508 0.497980 0.505057 0.513871 0.517477 0.533601 0.539824 0.547467 0.551589 0.558713 0.562977 0.569555 0.575690 0.582150 0.584783 0.592357 0.597115 0.606936 0.612400 0.619213 0.624375 0.631530 0.632485 0.653465 0.657414 0.665858 0.682149 0.687514 0.700087 0.722779 0.728010 0.740094 0.752396 0.781842 0.800085 0.800608 0.814370 0.826414 0.851598 0.858730 0.865348 0.875072 0.884349 0.900943 0.909918 0.912693 0.923767 0.934147 0.935873 0.941057 0.944152 0.965116 0.968717 0.973549 0.989806 0.996999 1.011908 1.035915 1.045086 1.059524 1.063888 1.077001 1.089831 1.090383 1.094286 1.105821 1.109305 1.110125 1.116346 1.126444 1.133170 1.142640 1.143231 1.155598 1.170923 1.179041 1.193236 1.219970 1.224821 1.231844 1.244331 1.256024 1.269255 1.280809 1.291451 1.296611 1.316512 1.346416 1.363619 1.374256 1.377270 1.398868 1.418976 1.456851 1.463399 1.502358 1.518024 1.531344 1.604273 5.101475 5.110040 5.154812 7.431441 22.278252 22.316592 22.449088 22.511179 22.531726 22.564962 22.577131 22.588744 22.603412 22.613294 22.632617 22.640296 22.645597 22.651168 22.669855 22.685561 22.703443 22.725283 22.727236 22.741751 22.812649 31.325778 31.458530 31.483043 31.530381 31.539934 41.404319 41.435779 191.676942 121.097979 29.117765 29.117425 22.044610 22.046762 22.047308 22.045853 22.045192 15.952098 15.952626 15.954358 15.955396 15.954437 15.953924 15.955904 15.955436 15.953893 15.954179 15.958414 15.951799 15.952445 15.957413 15.958035 15.957048 15.957056 15.956769 15.956734 15.956753 15.956527 18.407606 17.468792 17.475410 17.478433 1.903990 2.647858 2.885912 1.838312 2.263836 1.512634 2.129795 1.494863 1.430293 1.703393 1.773977 1.466854 1.787437 1.564780 2.259747 1.350257 1.350082 1.741150 1.368581 1.699260 1.437824 1.836021 1.753519 1.882905 1.353601 1.405667 1.421504 1.416629 1.560574 1.438602 1.550966 1.505343 1.690913 1.365657 1.399375 2.074721 1.332922 1.312744 1.296562 1.056376 1.074654 1.069257 1.064120 1.348188 1.150027 1.377522 1.084777 1.090629 1.184997 1.033710 1.447004 1.021086 1.534205 1.418347 1.171072 1.169240 1.192004 1.276017 1.228925 1.228636 1.476295 1.405029 1.280786 1.332737 1.371593 1.924164 1.900750 1.400809 2.054259 2.117562 2.094520 2.007990 1.798746 1.628826 1.846593 1.344592 1.962933 3.057281 1.847226 2.571503 1.522754 1.530559 2.269976 2.135839 2.340307 2.752570 2.385393 1.658618 1.195677 1.873738 1.186542 1.208584 1.844821 0.998758 1.339767 1.491212 1.273554 1.290064 1.400738 1.306457 1.230563 1.143655 1.305697 1.190062 1.195189 0.983870 1.443025 1.127879 1.216605 1.150038 1.381753 1.115449 1.766524 1.533640 1.208702 1.263852 1.503478 1.127894 1.127632 1.409701 1.204883 1.347018 1.427564 1.424387 1.192436 1.213131 1.319363 1.321798 1.544280 1.274283 1.375820 1.653425 1.501891 1.398829 1.566864 1.361631 1.413989 1.896197 1.399759 1.496791 1.663772 1.686784 1.682677 1.696669 1.703123 1.561057 1.471663 1.368625 1.401305 1.754830 1.889687 1.918293 1.618634 1.694693 1.453084 1.559166 1.516628 1.770368 1.779675 1.709371 1.641700 2.178538 1.930385 1.988782 1.818310 1.811458 2.211169 2.077463 2.228072 2.129753 2.130932 2.067138 1.988907 2.051445 1.918787 2.445690 2.567983 2.137958 2.327886 2.508835 2.400319 2.394547 2.226578 2.357549 2.171728 2.194463 2.237535 2.171853 2.055540 2.038557 2.138747 1.875028 2.087148 2.347068 2.109845 2.368887 2.385768 1.901357 2.080156 1.983662 2.219340 2.168851 2.457623 2.180870 2.459955 2.073864 2.606270 2.047499 2.384378 2.314557 2.333203 2.280604 2.158456 2.217288 2.505553 2.287825 2.186407 2.286996 2.214458 2.396730 2.458737 2.443559 2.548261 2.308222 2.633228 2.729459 2.783497 2.738251 2.819494 2.769283 2.803524 2.975533 2.902911 2.904472 2.914465 2.715172 3.087114 2.869627 2.818167 2.841412 3.081895 2.966250 2.944119 2.963312 2.952435 2.870967 2.817751 2.623641 2.713732 2.719975 2.691287 2.680962 2.682983 2.846609 2.664147 2.568116 2.870022 2.847917 2.695116 2.747605 2.773466 2.653034 2.685369 2.738364 3.004452 2.652097 3.050751 3.010031 2.950368 3.383453 2.882943 2.835021 2.969473 3.248652 2.909543 3.518980 3.492897 3.173820 3.278919 3.364411 4.197503 3.194540 4.010729 4.022436 3.400753 4.682619 13.904570 13.784980 13.869849 29.758132 57.411648 57.409510 57.412674 57.403188 57.414085 57.409389 57.403521 57.405355 57.398187 57.397417 57.397262 57.396422 57.394068 57.404613 57.384996 57.382797 57.387380 57.386820 57.401405 57.405231 57.390490 80.110536 80.060932 80.053809 80.060459 80.071032 105.853564 105.850987 495.468879 1.629664827119D+03 PT72300.300S Sat Jul 8 12:15:51 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 350 351 352 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 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|27 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|28 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|29 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S|49 H 1S|2S|50 H 1S|2S|51 H 1S|2S|52 H 1S|2S|53 H 1S|2S|54 H 1S|2S|55 H 1S|2S|56 H 1S|2S 0.74092 1.22753 0.97592 1.00486 1.13815 0.44739 1.80104 1.79978 1.79780 0.20789 0.20770 0.20874 0.76560 0.74629 0.71799 0.49008 0.26855 0.37169 1.13255 0.85896 0.95955 1.02649 1.24479 0.96030 1.20494 0.46450 0.24154 0.44647 1.13256 0.85898 0.96058 1.03094 1.21330 1.16641 1.02438 0.40076 0.39483 0.29704 1.15927 0.83060 0.84614 0.74422 1.00831 1.11121 0.99701 0.22627 0.38667 0.19852 1.16019 0.82973 0.93364 0.82586 1.09422 0.90205 0.81009 0.17867 0.21296 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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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 27 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 28 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 29 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 46 H 1S 2S 47 H 1S 2S 48 H 1S 2S 49 H 1S 2S 50 H 1S 2S 51 H 1S 2S 52 H 1S 2S 53 H 1S 2S 54 H 1S 2S 55 H 1S 2S 56 H 1S 2S 1 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 350 351 352 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 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|27 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|28 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|29 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S|49 H 1S|2S|50 H 1S|2S|51 H 1S|2S|52 H 1S|2S|53 H 1S|2S|54 H 1S|2S|55 H 1S|2S|56 H 1S|2S 0.74111 1.22724 0.97962 1.00343 1.14721 0.64263 1.79728 1.79586 1.79571 0.20969 0.20862 0.20991 0.69576 0.69147 0.67369 0.51896 0.29209 0.42355 1.13289 0.85880 0.98760 1.01222 1.21436 0.82328 1.21606 0.47675 0.27178 0.47729 1.13290 0.85880 0.98859 1.01894 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0.77164 0.49680 0.88252 0.76576 0.93239 0.14368 0.20132 0.16788 1.17441 0.81417 0.75906 0.51185 0.91182 0.78082 0.91413 0.06158 0.22566 0.00932 0.50981 0.22579 0.51205 0.21110 0.51489 0.23593 0.51546 0.23275 0.51809 0.26303 0.51044 0.26510 0.50998 0.25901 0.51298 0.28456 0.51061 0.28591 0.51070 0.27202 0.50765 0.20975 0.51277 0.28035 0.51006 0.26714 0.51020 0.25077 0.50944 0.24736 0.51036 0.27139 0.51239 0.28027 0.51059 0.25991 0.51048 0.26960 0.51146 0.27533 0.51146 0.27670 0.51051 0.27074 0.51027 0.25632 0.50857 0.21021 0.51379 0.23978 0.51470 0.23104 0.51264 0.25065 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 S O O N N N N 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 0.946162 -0.471030 -0.444749 -0.357352 -0.022451 -0.153681 -0.104838 -0.046183 -0.576034 0.559723 0.707088 -0.243448 -0.244131 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-0.000010097 0.000013017 -0.000007580 0.000022753 -0.000006506 0.000009447 -0.000010542 -0.000006488 -0.000012028 0.000001877 0.000009564 0.000000744 -0.000001569 -0.000007147 0.000001947 0.000009566 -0.000004718 0.000008709 -0.000006128 0.000022646 -0.000005187 0.000001602 -0.000003490 0.000010648 -0.000002543 0.000001623 0.000005690 -0.000009366 0.000017945 -0.000010572 -0.000005142 0.000003340 -0.000008670 -0.000011747 -0.000009116 -0.000025745 -0.000017274 -0.000026668 -0.000008887 0.000007007 -0.000018492 -0.000005626 -0.000008192 0.000015302 0.000000306 -0.000008651 0.000003210 0.000008250 -0.000006647 -0.000001636 0.000012250 -0.000007629 -0.000001592 0.000003662 -0.000005614 0.000001056 0.000003798 -0.000002095 0.000001331 0.000006692 -0.000001131 -0.000002941 0.000016555 -0.000002424 0.000004101 -0.000000579 0.000000237 0.000000484 0.000001948 -0.000003387 -0.000002803 0.000006536 0.000004050 -0.000000232 0.000003851 -0.000000302 -0.000000773 0.000001855 0.000000979 -0.000004675 0.000000606 0.000000354 -0.000003951 0.000005124 -0.000000672 -0.000006050 0.000005078 0.000000610 0.000006576 0.000004982 0.000001052 0.000005415 0.000008366 386.3219999999997 AuxInfo=1/0/N:22,23,18,19,20,21,15,16,17,12,13,14,10,11,9,2,3,1;27,29,26,28,25,24,8,4,6,5,7/E:(1,2)(3,4,5,6)(7,8)(10,11)(13,14)(16,17);(8,9)(10,11)/CRV:7.3,8.3,12.3,13.3,14.3,15.3,16.1,17.1,18.3;1.3,2.3,3.3,4.3,5.3,6.3,7.2,8.2,9.2,10.2,11.2/rA:56S3O1O1N2N2N2N2N2C3C3C3CCC3C3C3CCCCCCCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;;s4;;s5s6;;s1;s9;s9;s10;s11;;s10s14;s11s14;s14;s12;s12;s13;s13;s17;s17;s4s6;s8s24;s25;s26;s8;s27s28;s12;s13;s15;s16;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s26;s27;s28;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2026 CBGUSER 000133624 EM64L-G09RevD.01 8-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 162 C1[X(C21H27N5O2S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 386.3219999999997 0 1 AuxInfo=1/0/N:22,23,18,19,20,21,15,16,17,12,13,14,10,11,9,2,3,1;27,29,26,28,25,24,8,4,6,5,7/E:(1,2)(3,4,5,6)(7,8)(10,11)(13,14)(16,17);(8,9)(10,11)/CRV:7.3,8.3,12.3,13.3,14.3,15.3,16.1,17.1,18.3;1.3,2.3,3.3,4.3,5.3,6.3,7.2,8.2,9.2,10.2,11.2/rA:56S3O1O1N2N2N2N2N2C3C3C3CCC3C3C3CCCCCCCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;;s4;;s5s6;;s1;s9;s9;s10;s11;;s10s14;s11s14;s14;s12;s12;s13;s13;s17;s17;s4s6;s8s24;s25;s26;s8;s27s28;s12;s13;s15;s16;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s26;s27;s28;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-2800.inp" -scrdir="/scratch/" chk=000133624-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 000133624 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 32 16 16 14 14 14 14 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 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 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 2 2 2 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 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| 0.000231 0.000066 0.090168 0.023077 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.893979e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 3068.2481984062 352 816 352 110 110 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 56 56 56 1.00e+00 60 F C21H27N5O2S C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 386.3219999999997 AuxInfo=1/0/N:22,23,18,19,20,21,15,16,17,12,13,14,10,11,9,2,3,1;27,29,26,28,25,24,8,4,6,5,7/E:(1,2)(3,4,5,6)(7,8)(10,11)(13,14)(16,17);(8,9)(10,11)/CRV:7.3,8.3,12.3,13.3,14.3,15.3,16.1,17.1,18.3;1.3,2.3,3.3,4.3,5.3,6.3,7.2,8.2,9.2,10.2,11.2/rA:56S3O1O1N2N2N2N2N2C3C3C3CCC3C3C3CCCCCCCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;;s4;;s5s6;;s1;s9;s9;s10;s11;;s10s14;s11s14;s14;s12;s12;s13;s13;s17;s17;s4s6;s8s24;s25;s26;s8;s27s28;s12;s13;s15;s16;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s26;s27;s28;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2499882 0.1042507 0.0914765 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= 27028 NPrTT= 136149 LenC2= 22715 LenP2D= 67711. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 352 RedAO= T EigKep= 3.20D-04 NBF= 352 NBsUse= 352 1.00D-06 EigRej= -1.00D+00 NBFU= 352 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= 332 333 333 333 333 MxSgAt= 56 MxSgA2= 56. 1 Closed 1 0 1 -1635.82626324852 -1635.10586211283 0.720401135693 -1635.00664966309 0.099212449732 -1634.64512284513 0.361526817967 -1636.44132522390 -1.796202378775 -1636.31890056145 0.122424662448 -1636.71968951140 -0.400788949950 -1636.73659793437 -0.016908422966 -1636.75535521172 -0.018757277352 -1636.76011517051 -0.004759958788 -1636.76039113356 -0.000275963052 -1636.76044441996 -0.000053286403 -1636.76044739284 -0.000002972878 -1636.76064869360 -0.000201300762 -1636.76065542112 -0.000006727512 -1636.76062558284 0.000029838278 -1636.76065846963 -0.000032886789 -1636.76066110335 -0.000002633720 -1636.76066116246 -0.000000059110 -1636.76066116851 -0.000000006056 -1636.76066116888 -0.000000000368 -1636.76066116890 -0.000000000020 -1636.76066116893 -0.000000000025 -1636.76066117 23 1.629664607756e+03 -9.964289659555e+03 3.629616192223e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 395182 IEndB= 395182 NGot= 939524096 MDV= 939269811 LenX= 939269811 LenY= 939145466 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= 56. Will process 57 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523180 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= 720000000 NMat= 171 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= 171 NMatS0= 171 NMatT0= 0 NMatD0= 171 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 171 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 168 vectors produced by pass 0 Test12= 2.66D-14 1.00D-09 XBig12= 9.63D+02 1.29D+01. AX will form 168 AO Fock derivatives at one time. 168 vectors produced by pass 1 Test12= 2.66D-14 1.00D-09 XBig12= 5.66D+02 3.77D+00. 168 vectors produced by pass 2 Test12= 2.66D-14 1.00D-09 XBig12= 2.94D+00 1.96D-01. 168 vectors produced by pass 3 Test12= 2.66D-14 1.00D-09 XBig12= 2.30D-03 5.36D-03. 111 vectors produced by pass 4 Test12= 2.66D-14 1.00D-09 XBig12= 3.49D-07 2.91D-05. 15 vectors produced by pass 5 Test12= 2.66D-14 1.00D-09 XBig12= 3.35D-11 5.46D-07. 3 vectors produced by pass 6 Test12= 2.66D-14 1.00D-09 XBig12= 7.36D-15 7.63D-09. InvSVY: IOpt=1 It= 1 EMax= 3.55D-14 Solved reduced A of dimension 801 with 171 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 319.14 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 424.017 24.874 280.369 0.015 17.633 253.036 736.372 83.651 586.352 6.214 68.305 622.269 (Enter /mnt/data/applications/G09/g09/l716.exe) PT15058.400S Sat Jul 8 13:19:23 2017 -88.31606 -18.80066 -18.79841 -14.08415 -14.06816 -14.05851 -14.03390 -14.02087 -9.98793 -9.97967 -9.97501 -9.95531 -9.95154 -9.94980 -9.94232 -9.93603 -9.93593 -9.93470 -9.92534 -9.92304 -9.92279 -9.91764 -9.91561 -9.89772 -9.89641 -9.89063 -9.88990 -9.88879 -9.87717 -7.90688 -5.92709 -5.92487 -5.92390 -1.03708 -1.00067 -0.91155 -0.89095 -0.84411 -0.82040 -0.81189 -0.75744 -0.75408 -0.75029 -0.71857 -0.71478 -0.70432 -0.67351 -0.64516 -0.62694 -0.61986 -0.61723 -0.61592 -0.60379 -0.58845 -0.57259 -0.57067 -0.54933 -0.54898 -0.51399 -0.50492 -0.50123 -0.48123 -0.46768 -0.45905 -0.44876 -0.44136 -0.43511 -0.42569 -0.42206 -0.41112 -0.40890 -0.40820 -0.39398 -0.39363 -0.38934 -0.38352 -0.37934 -0.37701 -0.37570 -0.37299 -0.36424 -0.35479 -0.35137 -0.34988 -0.34463 -0.33786 -0.33625 -0.32938 -0.32452 -0.31284 -0.30989 -0.30804 -0.30438 -0.30291 -0.29887 -0.29783 -0.29493 -0.29273 -0.28495 -0.27999 -0.27619 -0.26898 -0.26246 -0.25761 -0.24936 -0.24553 -0.23904 -0.23765 -0.23510 -0.22327 -0.15937 -0.09821 -0.09099 -0.07476 -0.06189 -0.05776 -0.05569 -0.01338 -0.00749 0.00696 0.06533 0.06629 0.07808 0.08231 0.08349 0.08627 0.09282 0.09834 0.10113 0.10694 0.11004 0.11590 0.11626 0.11889 0.12092 0.12399 0.12531 0.12908 0.13583 0.14055 0.14396 0.14897 0.15089 0.15558 0.16359 0.16534 0.16949 0.17040 0.17424 0.17589 0.18138 0.18190 0.18549 0.18582 0.18844 0.19058 0.19417 0.19759 0.20358 0.20596 0.21322 0.21521 0.21740 0.22270 0.22554 0.23617 0.23687 0.24634 0.25360 0.25616 0.25960 0.26134 0.26426 0.26802 0.27490 0.27846 0.28118 0.28516 0.29755 0.30203 0.30344 0.31242 0.31548 0.31675 0.32436 0.32512 0.32862 0.33021 0.33723 0.34045 0.34319 0.34681 0.34933 0.35283 0.35817 0.36033 0.36319 0.37079 0.37522 0.37986 0.38402 0.38739 0.39759 0.40113 0.40679 0.40751 0.41318 0.42489 0.42742 0.42857 0.43081 0.43920 0.44074 0.44879 0.45646 0.45940 0.46286 0.47707 0.48097 0.48581 0.48949 0.49798 0.50503 0.51387 0.51747 0.53362 0.53982 0.54744 0.55157 0.55869 0.56293 0.56955 0.57565 0.58213 0.58475 0.59235 0.59709 0.60690 0.61240 0.61918 0.62438 0.63150 0.63243 0.65346 0.65739 0.66588 0.68215 0.68751 0.70009 0.72278 0.72800 0.74005 0.75235 0.78183 0.80005 0.80057 0.81434 0.82639 0.85159 0.85871 0.86532 0.87506 0.88431 0.90093 0.90990 0.91267 0.92378 0.93414 0.93587 0.94105 0.94417 0.96513 0.96874 0.97357 0.98981 0.99701 1.01191 1.03591 1.04509 1.05957 1.06390 1.07700 1.08984 1.09040 1.09429 1.10582 1.10930 1.11012 1.11634 1.12644 1.13317 1.14264 1.14325 1.15559 1.17094 1.17902 1.19324 1.21996 1.22481 1.23183 1.24430 1.25601 1.26920 1.28084 1.29146 1.29662 1.31652 1.34643 1.36363 1.37426 1.37728 1.39884 1.41897 1.45686 1.46341 1.50237 1.51805 1.53139 1.60424 5.10146 5.11002 5.15482 7.43143 22.27826 22.31659 22.44910 22.51118 22.53173 22.56496 22.57713 22.58874 22.60342 22.61330 22.63262 22.64030 22.64560 22.65117 22.66986 22.68556 22.70345 22.72529 22.72723 22.74175 22.81265 31.32578 31.45853 31.48305 31.53038 31.53994 41.40431 41.43577 191.67693 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 S O O N N N N 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 0.945895 -0.470909 -0.444663 -0.357218 -0.022446 -0.153714 -0.104883 -0.046226 -0.576117 0.560096 0.707220 -0.243471 -0.244194 0.608682 -0.671843 -0.635964 -0.276148 -0.711556 -0.693130 -0.699076 -0.698452 -0.691858 -0.689292 0.139849 0.122212 -0.264560 -0.180077 -0.350395 -0.162908 0.264415 0.276892 0.249209 0.251701 0.218892 0.224487 0.231046 0.202506 0.203494 0.217270 0.282641 0.206844 0.222775 0.239004 0.243194 0.218237 0.207297 0.229515 0.219926 0.213215 0.211823 0.218758 0.233435 0.281166 0.246415 0.254245 0.236743 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 26 27 28 29 S O O N N N N N C C C C C C C C C C C C C C C C C C C C C 0.945895 -0.470909 -0.444663 -0.357218 -0.022446 -0.153714 -0.104883 -0.046226 -0.576117 0.560096 0.707220 0.020944 0.032698 0.608682 -0.422634 -0.384263 -0.057256 -0.053517 0.010275 -0.030452 -0.029724 -0.029202 -0.025276 0.139849 0.122212 0.016606 0.066339 -0.096150 0.073835 0.00000 7.42349240e-01 -2.02118842e+00 -8.30965729e-01 4.24016695e+02 2.48737961e+01 2.80368559e+02 1.49219938e-02 1.76331042e+01 2.53036167e+02 -16.7169 -4.2243 -0.0017 -0.0015 -0.0010 1.2704 9.8941 17.4443 18.8408 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -13.5121 17.3339 18.7871 24.6579 39.8949 49.0755 52.4482 66.2510 75.9614 88.9777 105.3853 120.1335 126.3625 128.3031 145.5992 158.3191 165.6721 174.1132 183.7263 193.2257 209.6189 215.0831 221.4041 227.4203 230.8267 239.8171 242.0545 254.3607 257.0323 286.2566 291.4676 310.2178 324.7357 334.4049 351.7291 357.9686 375.7790 404.5691 411.7261 425.1905 433.7239 455.3863 465.8895 503.9131 507.1950 562.1110 578.0737 609.7915 614.3713 629.7159 653.5264 657.6185 698.3699 703.2725 746.9219 747.7917 798.6133 809.5527 828.9792 836.9069 873.2840 882.0809 892.3266 899.8139 907.7507 909.9851 919.3493 922.4144 925.3926 926.5515 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