Gaussian 09 GINC-KIMIK2035 CBGUSER 000162855 EM64L-G09RevD.01 5-Sep-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 435.79669999999976 0 1 AuxInfo=1/0/N:13,14,25,26,27,28,21,22,18,19,20,16,12,24,29,17,15,23,11,1,10,9,5,6,4,7,8,2,3/E:(1,2)(3,4)(5,6)(7,8)(9,10)(23,24)(26,27)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,14.3,15.3,16.3,17.3,18.3,21.2,23.1,24.1,26.1,27.1/rA:50ClSSOO1O1O1O1NN2CCCCC3CC3C3C3CC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s2;s2;s3;s3;;s9;s3;s2s11;s11;s11;s2;s9;s9;s15;s15;s16;s17s18;s17s19;s10s20;s23;s24;s24;s25;s26;s1s27s28;s12;s12;s13;s13;s13;s14;s14;s14;s16;s16;s18;s19;s20;s20;s21;s22;s4;s25;s26;s27;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-18383.inp" -scrdir="/scratch/" chk=000162855.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 000162855 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 35 32 32 16 16 16 16 16 14 14 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 34.9688527 31.9720718 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 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 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 3 0 0 0 0 0 0 0 2 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 2 2 2 2 3 3 3 3 4 9 9 9 10 11 11 11 12 12 13 13 13 14 14 14 15 15 16 16 16 17 17 18 18 19 19 20 20 20 21 22 23 24 24 25 25 26 26 27 27 28 28 29 5 6 12 15 4 7 8 11 46 10 16 17 23 12 13 14 30 31 32 33 34 35 36 37 18 19 20 38 39 21 22 21 40 22 41 23 42 43 44 45 24 25 26 27 47 28 48 29 49 29 50 1.7206 1.4533 1.4533 1.7631 1.7686 1.6265 1.4393 1.4397 1.8041 0.986 1.3366 1.4283 1.4102 1.2971 1.5369 1.5336 1.5337 1.0963 1.0962 1.0936 1.0956 1.0961 1.0958 1.0952 1.0951 1.3837 1.3837 1.5191 1.0958 1.0962 1.3948 1.3949 1.3949 1.0856 1.3948 1.0856 1.5036 1.0937 1.0937 1.086 1.0867 1.4516 1.3962 1.3964 1.3949 1.0858 1.3948 1.0868 1.3949 1.087 1.3949 1.087 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 5 5 6 6 12 4 4 4 7 7 8 3 10 10 16 9 3 3 3 12 12 13 2 2 2 11 11 30 11 11 11 32 32 33 11 11 11 35 35 36 2 2 18 9 9 9 20 20 38 9 9 21 15 15 21 15 15 22 16 16 16 23 23 42 17 17 18 17 17 19 10 10 20 23 23 25 24 24 27 24 24 28 25 25 29 26 26 29 1 1 27 2 2 2 2 2 2 3 3 3 3 3 3 4 9 9 9 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 29 29 29 6 12 15 12 15 15 7 8 11 8 11 11 46 16 17 17 23 12 13 14 13 14 14 11 30 31 30 31 31 32 33 34 33 34 34 35 36 37 36 37 37 18 19 19 20 38 39 38 39 39 21 22 22 21 40 40 22 41 41 23 42 43 42 43 43 18 44 44 19 45 45 20 24 24 25 26 26 27 47 47 28 48 48 29 49 49 29 50 50 27 28 28 120.141 108.8271 106.8988 107.8738 107.8806 104.0797 109.6277 109.5854 96.1124 123.2696 107.4494 107.3068 115.6558 116.4651 120.2512 123.1985 105.7724 107.175 107.6663 107.6671 112.0358 112.0333 110.0285 115.4184 106.0008 106.0318 110.5994 110.8965 107.455 112.1448 111.3144 111.4854 108.2677 106.2373 107.1149 111.8497 112.3609 111.4311 107.4037 105.9596 107.4941 119.1979 119.1806 121.6216 102.2354 112.3868 112.4885 110.5512 110.0191 109.0139 120.0038 119.9957 120.0005 119.1906 121.8213 118.9862 119.1881 121.8856 118.9242 100.6134 111.4592 111.42 111.3555 111.1979 110.4664 119.998 122.2662 117.7355 120.0013 121.9962 118.0022 114.909 124.2938 120.7972 120.118 120.087 119.795 120.1056 122.2308 117.6636 120.1028 121.4037 118.4936 119.9969 119.2264 120.7768 120.001 119.2074 120.7916 120.0111 119.9903 119.9986 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 5 5 6 6 6 15 15 15 5 5 6 6 12 12 7 8 11 4 4 4 7 7 7 8 8 8 16 17 10 10 10 17 17 17 10 10 16 16 9 9 3 3 3 13 13 13 14 14 14 3 3 3 12 12 12 14 14 14 3 3 3 12 12 12 13 13 13 2 2 19 19 2 2 18 18 9 9 9 38 38 38 39 39 39 9 9 22 22 9 9 21 21 15 15 40 40 15 15 41 41 16 16 42 42 43 43 10 10 20 20 23 23 26 26 23 23 25 25 24 24 47 47 24 24 48 48 25 25 49 49 26 26 50 50 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 9 9 9 9 9 9 9 9 9 9 9 9 10 10 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 20 20 23 23 23 23 24 24 24 24 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 27 28 28 28 28 12 12 12 12 12 12 12 12 12 15 15 15 15 15 15 4 4 4 11 11 11 11 11 11 11 11 11 10 10 16 16 16 16 16 16 17 17 17 17 23 23 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 20 20 21 21 21 21 22 22 22 22 21 21 21 21 22 22 22 22 23 23 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 27 28 28 28 28 29 29 29 29 29 29 29 29 11 30 31 11 30 31 11 30 31 18 19 18 19 18 19 46 46 46 12 13 14 12 13 14 12 13 14 23 23 20 38 39 20 38 39 21 22 21 22 20 24 2 30 31 2 30 31 2 30 31 32 33 34 32 33 34 32 33 34 35 36 37 35 36 37 35 36 37 21 40 21 40 22 41 22 41 23 42 43 23 42 43 23 42 43 18 44 18 44 19 45 19 45 17 44 17 44 17 45 17 45 10 24 10 24 10 24 25 26 25 26 27 47 27 47 28 48 28 48 29 49 29 49 29 50 29 50 1 28 1 28 1 27 1 27 66.2844 -56.5026 -170.5237 -65.5801 171.6329 57.6118 179.9964 57.2094 -56.8117 -154.9101 25.0739 -24.411 155.573 90.0078 -90.0083 20.6245 158.79 -90.3758 -67.883 171.4151 52.8163 179.3002 58.5984 -60.0004 44.8528 -75.849 165.5522 -0.4566 -177.2063 0.7041 119.2462 -117.2583 177.3486 -64.1093 59.3862 176.5275 -3.4543 0.005 -179.9768 -0.0204 -179.9466 177.3268 -62.3642 56.7471 -64.7837 55.5252 174.6366 59.4378 179.7467 -61.1419 -171.9979 66.5318 -53.0104 70.4058 -51.0645 -170.6067 -54.9258 -176.3961 64.0617 47.6436 -73.2473 166.0444 165.239 44.3481 -76.3601 -69.428 169.6811 48.9729 179.9948 -0.5045 0.0112 179.5119 -179.9845 0.5499 -0.001 -179.4665 -0.5998 -118.7476 117.3496 -120.4343 121.4179 -2.4849 119.1074 0.9596 -122.9432 -179.9754 0.2323 0.0064 -179.7859 179.9857 -0.2436 0.004 179.7747 -0.0138 179.7878 -179.5288 0.2728 -0.0067 -179.7864 179.4748 -0.3049 0.4217 -179.6494 118.6453 -61.4257 -117.6905 62.2385 179.9227 -0.0571 0.0007 -179.9791 -179.9757 -0.002 0.0041 179.9779 179.9854 -0.0175 0.0055 -179.9973 -0.0053 179.9998 -179.9802 0.0249 -0.0141 179.9978 179.9887 0.0005 -179.9761 -0.0033 0.0188 179.9916 179.9858 0.0129 -0.0263 -179.9991 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 289 300 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 26106 NPrTT= 129955 LenC2= 17969 LenP2D= 53340. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 356 RedAO= T EigKep= 4.71D-04 NBF= 356 NBsUse= 356 1.00D-06 EigRej= -1.00D+00 NBFU= 356 Using GEDIIS/GDIIS optimizer. local minimum Step number 20 out of a maximum of 289 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00128 0.00190 0.00294 0.00330 0.00451 0.00665 0.00753 0.00767 0.01294 0.01393 0.01513 0.01564 0.01715 0.01819 0.01911 0.02007 0.02140 0.02146 0.02148 0.02153 0.02156 0.02156 0.02156 0.02157 0.02157 0.02158 0.02166 0.02205 0.02237 0.02263 0.02333 0.02390 0.04302 0.04368 0.04647 0.04714 0.05314 0.05382 0.05711 0.05759 0.05833 0.06011 0.06056 0.06474 0.06795 0.07713 0.08154 0.08345 0.08500 0.08566 0.08767 0.09093 0.10383 0.10684 0.11234 0.12061 0.12146 0.14099 0.14810 0.15625 0.15871 0.15990 0.15999 0.16000 0.16000 0.16002 0.16004 0.16007 0.16011 0.16019 0.16065 0.16203 0.16280 0.16590 0.18187 0.19540 0.20464 0.22002 0.22008 0.22618 0.22835 0.22864 0.22989 0.23625 0.24010 0.24705 0.24959 0.24987 0.25001 0.25016 0.25131 0.25625 0.26375 0.28045 0.28689 0.29105 0.29277 0.30025 0.30890 0.32188 0.32952 0.33977 0.34120 0.34127 0.34142 0.34152 0.34159 0.34235 0.34250 0.34296 0.34333 0.34394 0.34438 0.34529 0.35160 0.35172 0.35188 0.35260 0.35302 0.35320 0.35327 0.35345 0.38975 0.39697 0.42223 0.42489 0.42594 0.43028 0.45169 0.46287 0.46314 0.46481 0.46494 0.46611 0.47091 0.48212 0.48609 0.50127 0.52011 0.56335 0.65004 0.86676 0.94284 1.00278 RFO step: Lambda=-1.14662640D-07. 1 2 3 0.00133656 0.00000123 0.00000000 0.00000077 0.00000012 0.00000012 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 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 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0.00000 -0.00012 -0.00001 -0.00014 -0.00003 -0.00027 -0.00017 -0.00026 -0.00016 -0.00036 -0.00026 -0.00020 -0.00022 -0.00030 -0.00032 0.00001 0.00002 0.00003 0.00004 0.00000 -0.00001 -0.00002 -0.00003 -0.00002 0.00000 -0.00003 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00002 0.00000 0.00000 -0.00002 -0.00001 0.00001 0.00000 0.00002 3.43988 3.09907 3.09730 3.81927 3.53524 3.57573 3.06640 3.06368 4.08240 1.88849 2.63895 2.82574 2.63035 2.51087 2.84052 2.87821 2.87239 2.08149 2.07730 2.09679 2.08716 2.08340 2.08329 2.08313 2.09582 2.65568 2.66308 2.93700 2.08867 2.08870 2.70080 2.70281 2.65749 2.06928 2.65132 2.06937 2.89727 2.08725 2.08724 2.06656 2.06296 2.76492 2.69046 2.69658 2.66545 2.06963 2.65676 2.06741 2.66009 2.06659 2.66881 2.06685 2.11368 1.87779 1.89027 1.86582 1.89225 1.79878 1.88091 1.89491 1.64500 2.06888 1.98316 1.93942 1.86991 1.97331 2.11495 2.19485 1.89760 1.76322 1.77413 1.78902 2.01041 2.02577 2.03629 1.92089 1.77714 1.77878 1.99681 1.99544 1.96735 1.88391 1.95308 1.94678 1.86701 1.90290 1.90772 1.94094 1.95153 1.88681 1.90775 1.90241 1.87247 2.06524 2.06936 2.14778 1.78847 1.92449 1.92377 1.96595 1.96586 1.89371 2.09096 2.10193 2.09024 2.06583 2.10233 2.11460 2.06890 2.10113 2.11270 1.79290 1.95688 1.95738 1.94133 1.94102 1.87534 2.09791 2.10568 2.07958 2.09554 2.07529 2.11232 1.97250 2.13442 2.17626 2.10141 2.11286 2.06891 2.11259 2.09960 2.07099 2.11061 2.07664 2.09594 2.07368 2.10819 2.10132 2.07622 2.10732 2.09965 2.07959 2.07923 2.12436 1.10731 -1.01725 -3.05200 -1.18798 2.97064 0.93590 3.10251 0.97794 -1.05680 -2.70828 0.39129 -0.38469 2.71489 1.58876 -1.59485 -0.91051 1.35074 -2.94341 -0.86938 -2.94412 1.22707 -2.81546 1.39299 -0.71900 1.08157 -0.99318 -3.10517 -0.00145 -3.12981 0.00149 2.09812 -2.09469 3.12913 -1.05743 1.03295 3.13782 0.00710 0.01123 -3.11948 0.00074 3.14106 -3.13915 -1.15113 1.15479 -1.24370 0.74432 3.05024 1.22541 -3.06976 -0.76383 2.99670 0.94693 -1.19643 1.10782 -0.94195 -3.08531 -1.35712 2.87629 0.73294 1.10167 -1.03635 -3.09370 3.00512 0.86709 -1.19026 -0.81908 -2.95710 1.26873 3.11498 0.00404 0.01741 -3.09353 -3.11466 -0.00546 -0.01719 3.09200 -0.00094 -2.08673 2.08473 -2.06853 2.12887 0.01714 2.06575 -0.02003 -2.13177 -3.14066 -0.00567 -0.00987 3.12512 3.14083 0.00725 0.01011 -3.12347 -0.00348 -3.13857 3.10723 -0.02785 0.00298 3.13640 -3.10598 0.02743 0.00018 -3.14010 2.09675 -1.04353 -2.09682 1.04607 -3.13027 0.01045 0.00990 -3.13257 3.13886 -0.00215 -0.00189 3.14029 -3.13951 0.00203 0.00123 -3.14042 0.00094 -3.14053 -3.14123 0.00048 0.00035 -3.14134 -3.14119 0.00031 -3.14048 0.00071 0.00099 -3.14100 3.13984 -0.00135 -0.00165 3.14034 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000139 0.000015 0.006006 0.001336 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.255084e-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 1 2 2 2 2 3 3 3 3 4 9 9 9 10 11 11 11 12 12 13 13 13 14 14 14 15 15 16 16 16 17 17 18 18 19 19 20 20 20 21 22 23 24 24 25 25 26 26 27 27 28 28 29 5 6 12 15 4 7 8 11 46 10 16 17 23 12 13 14 30 31 32 33 34 35 36 37 18 19 20 38 39 21 22 21 40 22 41 23 42 43 44 45 24 25 26 27 47 28 48 29 49 29 50 1.8203 1.6401 1.6391 2.0214 1.8706 1.8922 1.6225 1.6212 2.1607 0.9993 1.3965 1.4954 1.3919 1.3287 1.503 1.5231 1.52 1.1015 1.0993 1.1096 1.1045 1.1025 1.1024 1.1023 1.109 1.4053 1.4093 1.5542 1.1053 1.1053 1.4292 1.4303 1.4063 1.095 1.403 1.0951 1.5332 1.1045 1.1045 1.0936 1.0917 1.4631 1.4237 1.427 1.4105 1.0952 1.4059 1.094 1.4077 1.0936 1.4123 1.0937 -DE/DX = 0.0|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 5 5 5 6 6 12 4 4 4 7 7 8 3 10 10 16 9 3 3 3 12 12 13 2 2 2 11 11 30 11 11 11 32 32 33 11 11 11 35 35 36 2 2 18 9 9 9 20 20 38 9 9 21 15 15 21 15 15 22 16 16 16 23 23 42 17 17 18 17 17 19 10 10 20 23 23 25 24 24 27 24 24 28 25 25 29 26 26 29 1 1 27 2 2 2 2 2 2 3 3 3 3 3 3 4 9 9 9 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 29 29 29 6 12 15 12 15 15 7 8 11 8 11 11 46 16 17 17 23 12 13 14 13 14 14 11 30 31 30 31 31 32 33 34 33 34 34 35 36 37 36 37 37 18 19 19 20 38 39 38 39 39 21 22 22 21 40 40 22 41 41 23 42 43 42 43 43 18 44 44 19 45 45 20 24 24 25 26 26 27 47 47 28 48 48 29 49 49 29 50 50 27 28 28 121.0959 107.5994 108.3215 106.8945 108.4094 103.0638 107.7955 108.5407 94.2413 118.5362 113.6174 111.1411 107.1445 113.0611 121.1791 125.7545 108.7224 101.0329 101.6442 102.4945 115.1985 116.0758 116.6572 110.0466 101.8318 101.9004 114.4162 114.3388 112.7199 107.9303 111.9071 111.5404 106.9842 109.026 109.3026 111.2012 111.8162 108.1089 109.3078 108.9933 107.2918 118.3239 118.5757 123.0537 102.4717 110.2622 110.222 112.6415 112.6319 108.5084 119.8016 120.437 119.7585 118.3662 120.4475 121.1624 118.5421 120.3914 121.0399 102.726 112.1192 112.1469 111.233 111.2075 107.4547 120.2036 120.6434 119.152 120.0664 118.9046 121.0274 113.0186 122.2899 124.6915 120.4017 121.0604 118.5379 121.0441 120.2954 118.6605 120.9289 118.9811 120.0899 118.8133 120.79 120.3968 118.9602 120.7405 120.2993 119.1539 119.1306 121.7154 -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|-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 5 5 5 6 6 6 15 15 15 5 5 6 6 12 12 7 8 11 4 4 4 7 7 7 8 8 8 16 17 10 10 10 17 17 17 10 10 16 16 9 9 3 3 3 13 13 13 14 14 14 3 3 3 12 12 12 14 14 14 3 3 3 12 12 12 13 13 13 2 2 19 19 2 2 18 18 9 9 9 38 38 38 39 39 39 9 9 22 22 9 9 21 21 15 15 40 40 15 15 41 41 16 16 42 42 43 43 10 10 20 20 23 23 26 26 23 23 25 25 24 24 47 47 24 24 48 48 25 25 49 49 26 26 50 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 9 9 9 9 9 9 9 9 9 9 9 9 10 10 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 20 20 23 23 23 23 24 24 24 24 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 27 28 28 28 12 12 12 12 12 12 12 12 12 15 15 15 15 15 15 4 4 4 11 11 11 11 11 11 11 11 11 10 10 16 16 16 16 16 16 17 17 17 17 23 23 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 20 20 21 21 21 21 22 22 22 22 21 21 21 21 22 22 22 22 23 23 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 27 28 28 28 28 29 29 29 29 29 29 29 11 30 31 11 30 31 11 30 31 18 19 18 19 18 19 46 46 46 12 13 14 12 13 14 12 13 14 23 23 20 38 39 20 38 39 21 22 21 22 20 24 2 30 31 2 30 31 2 30 31 32 33 34 32 33 34 32 33 34 35 36 37 35 36 37 35 36 37 21 40 21 40 22 41 22 41 23 42 43 23 42 43 23 42 43 18 44 18 44 19 45 19 45 17 44 17 44 17 45 17 45 10 24 10 24 10 24 25 26 25 26 27 47 27 47 28 48 28 48 29 49 29 49 29 50 29 50 1 28 1 28 1 27 1 63.3356 -58.401 -174.9797 -68.1639 170.0995 53.5208 177.6757 55.9391 -60.6396 -155.092 22.5 -21.9657 155.6263 91.0918 -91.3163 -52.4052 77.1512 -168.8745 -49.7768 -168.6627 70.3494 -161.3015 79.8126 -41.1753 61.972 -56.9139 -177.9018 -0.0996 -179.3152 0.1103 120.2378 -119.9871 179.2834 -60.5891 59.186 179.7591 0.3756 0.6484 -178.7351 0.0422 179.9748 -179.8983 -65.9854 66.1494 -71.2956 42.6173 174.7521 70.1752 -175.9119 -43.7771 171.7613 54.3071 -68.4972 63.5266 -53.9275 -176.7318 -77.7138 164.8321 42.0278 63.0352 -59.4635 -177.3525 172.102 49.6033 -68.2857 -46.9977 -169.4964 72.6146 178.4646 0.2222 0.9877 -177.2547 -178.4525 -0.3104 -0.9816 177.1605 -0.0763 -119.5858 119.4166 -118.5373 121.9532 0.9556 118.3324 -1.1771 -122.1747 -179.9503 -0.3238 -0.5626 179.0639 179.9535 0.4185 0.5697 -178.9653 -0.193 -179.8251 178.0363 -1.5957 0.1776 179.7026 -177.9519 1.573 0.0258 -179.9049 120.15 -59.7807 -120.1186 59.9507 -179.3402 0.6111 0.5844 -179.4644 179.8427 -0.1244 -0.1097 179.9232 -179.8808 0.1167 0.0714 -179.9312 0.0549 -179.9391 -179.9775 0.0285 0.0204 -179.9849 -179.977 0.0177 -179.9373 0.0409 0.0568 -179.965 179.8999 -0.0783 -0.0948 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 435.79669999999976 AuxInfo=1/0/N:13,14,25,26,27,28,21,22,18,19,20,16,12,24,29,17,15,23,11,1,10,9,5,6,4,7,8,2,3/E:(1,2)(3,4)(5,6)(7,8)(9,10)(23,24)(26,27)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,14.3,15.3,16.3,17.3,18.3,21.2,23.1,24.1,26.1,27.1/rA:50ClSSOO1O1O1O1NN2CCCCC3CC3C3C3CC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s2;s2;s3;s3;;s9;s3;s2s11;s11;s11;s2;s9;s9;s15;s15;s16;s17s18;s17s19;s10s20;s23;s24;s24;s25;s26;s1s27s28;s12;s12;s13;s13;s13;s14;s14;s14;s16;s16;s18;s19;s20;s20;s21;s22;s4;s25;s26;s27;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 13.244387 0.000000 15.839312 4.356565 0.000000 15.903418 4.548817 1.626450 0.000000 13.247098 1.453306 4.897897 5.494706 0.000000 14.142546 1.453332 4.832127 4.685376 2.519008 0.000000 17.206757 5.406988 1.439332 2.507934 5.775396 5.720238 0.000000 14.889212 4.611769 1.439695 2.507571 5.037977 5.429535 2.533363 0.000000 7.989129 5.945871 8.919008 8.627565 6.518138 6.540052 10.323176 8.409716 0.000000 6.780620 6.719033 9.639151 9.515082 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15.396373 13.938895 15.188592 3.800182 4.362580 1.801183 1.800107 0.000000 17.541355 4.443737 3.038777 3.762801 4.931108 4.222257 2.900453 4.495219 10.126173 11.026646 2.176685 3.504409 2.787765 1.102449 6.113601 10.919424 8.774673 6.649181 7.061239 12.342083 8.005072 8.348355 12.228658 13.436459 14.701005 13.494346 15.885802 14.765933 15.897303 4.358470 3.795084 3.292780 3.748435 2.507210 0.000000 16.595999 3.805796 3.008330 2.746505 4.856742 3.389706 3.410523 4.497857 8.895855 9.916310 2.184264 2.790865 3.530927 1.102324 5.148436 9.531848 7.600820 5.377774 6.277768 10.993577 6.677200 7.419405 11.038049 12.319242 13.510335 12.531990 14.753987 13.854418 14.893561 3.813218 2.565002 3.969615 4.337676 3.761539 1.798372 0.000000 16.443275 3.033232 3.929782 4.223083 3.702027 2.490193 4.390486 5.204906 8.839187 9.794617 2.142066 2.873721 2.932459 1.109042 4.757934 9.608412 7.470166 5.239064 5.830847 11.059351 6.638833 7.113102 10.988447 12.236111 13.487304 12.355188 14.702300 13.661267 14.763360 3.886125 3.152849 2.891841 3.955668 3.181878 1.800338 1.780971 0.000000 9.093070 7.036353 9.720000 8.579911 8.086044 7.402617 11.196139 9.690183 2.145339 3.154284 9.009634 7.535535 9.941871 9.539129 5.269863 1.105260 2.905949 4.324051 5.273786 2.227067 2.982115 4.247338 3.178878 4.550712 5.162283 5.613565 6.555196 6.913395 7.296914 7.377982 6.977202 9.801146 9.890528 10.984949 10.628119 9.143551 9.418466 0.000000 9.087656 7.009305 10.453842 9.453782 7.914881 7.225724 11.914055 10.538623 2.144850 3.152287 9.395091 7.962958 10.225956 9.830099 5.255793 1.105285 2.896776 4.310751 5.254630 2.226966 2.972112 4.229986 3.177302 4.548395 5.155636 5.614586 6.548198 6.912797 7.292616 7.898011 7.523897 9.895573 10.272611 11.270282 10.932386 9.535383 9.508090 1.794116 0.000000 12.779124 2.933197 6.359099 5.471016 4.411111 2.656241 7.608668 6.970990 4.620785 5.866779 5.014630 3.829750 6.078539 5.117681 2.175704 5.037904 3.458804 1.095015 3.458423 6.565588 2.184099 3.941027 6.831966 8.233991 9.302758 8.735281 10.634583 10.134628 10.987849 4.311723 3.305485 5.835312 6.468743 6.983720 6.209026 4.809353 4.758979 4.853359 4.829016 0.000000 10.870579 2.942077 6.341093 6.529148 2.668631 4.421640 7.834912 6.085611 4.624696 4.908778 4.978426 3.842944 4.998245 6.059728 2.178678 6.000523 3.455307 3.457438 1.095067 6.960654 3.937045 2.179918 6.237054 7.143626 8.538117 6.891570 9.533157 8.079497 9.312645 3.304703 4.379177 4.523814 4.752015 6.073600 6.960885 6.445632 5.842539 6.292364 6.260983 4.348229 0.000000 7.084940 9.013368 12.293973 11.353055 9.714010 9.441891 13.825525 12.142445 3.148356 3.136271 11.365078 9.888708 12.076645 11.965415 7.172869 2.219987 4.455339 6.458366 6.796453 1.104515 5.072751 5.500965 2.190233 2.985089 3.060647 4.326820 4.403584 5.362202 5.373163 9.632882 9.523207 11.748802 11.968569 13.157680 13.063248 11.714501 11.693754 2.988518 2.395533 7.118053 7.652823 0.000000 7.089394 9.033299 11.680098 10.641388 9.851527 9.576521 13.215713 11.418085 3.147383 3.135815 11.049971 9.549473 11.837518 11.728736 7.182092 2.220332 4.460101 6.466799 6.809535 1.104513 5.078291 5.512400 2.189911 2.985754 3.069738 4.322369 4.411906 5.359938 5.376381 9.213199 9.100047 11.668588 11.643145 12.914651 12.810968 11.399903 11.621000 2.396157 2.989871 7.134514 7.676403 1.780942 0.000000 10.837405 4.984160 8.215167 7.154386 6.188222 5.078460 9.608289 8.493246 2.691643 4.085561 7.161655 5.772821 8.145811 7.490965 3.405589 2.625535 2.198139 2.161424 3.936270 4.179454 1.093583 3.469068 4.737846 6.197670 7.088286 6.976497 8.471603 8.373103 9.018179 5.883607 5.220408 7.912401 8.303804 9.144106 8.591160 7.130725 7.224211 2.442698 2.433742 2.505810 5.030386 4.712451 4.717532 0.000000 8.468162 5.006411 8.218372 8.009578 5.109672 6.206783 9.807205 7.796317 2.674278 2.483340 7.155183 5.798571 7.392410 8.184667 3.418848 4.169440 2.178741 3.938115 2.176952 4.752603 3.455214 1.091667 3.796749 4.615637 6.017058 4.415302 7.005552 5.677288 6.842529 5.204861 5.975510 7.018850 7.064135 8.487922 9.170892 8.343556 8.001210 4.679717 4.657987 5.032389 2.530495 5.464607 5.480659 4.363598 0.000000 16.190534 5.833863 2.386186 0.999337 6.891554 6.112060 2.948732 3.150216 9.177466 10.042242 3.885808 3.952735 5.070156 4.114549 6.432384 9.743127 8.131097 6.570998 7.202457 11.009149 7.452643 8.013814 11.028689 12.182354 13.282113 12.382453 14.440839 13.609129 14.574278 4.248769 3.423614 5.961779 5.169891 5.359708 4.429294 3.515501 5.099987 9.093539 10.092789 6.295367 7.410347 11.931849 11.105421 7.830131 8.767982 0.000000 4.952509 10.800321 13.687659 12.831523 11.344127 11.470017 15.271329 13.273701 4.761642 4.060613 12.971800 11.477031 13.570404 13.761004 8.932841 4.237423 6.146419 8.431500 8.278024 2.683757 7.061289 6.881743 2.735004 2.190826 1.095205 3.449843 2.161190 3.925224 3.413129 11.026606 11.179985 13.303742 13.285860 14.669574 14.837418 13.550514 13.594708 4.786595 4.777199 9.213164 8.967161 2.497163 2.514052 6.861205 6.498031 13.330401 0.000000 4.966300 8.516284 11.341016 11.048639 8.533585 9.660509 12.958527 10.657839 3.966257 2.584475 10.542290 9.172586 10.721152 11.635926 6.864947 4.884366 4.716218 7.082216 5.687298 4.260202 6.127876 4.447961 2.728084 2.178534 3.439391 1.094029 3.927218 2.171557 3.423821 8.464406 9.269145 10.390911 10.238196 11.803665 12.614501 11.738333 11.501734 5.593279 5.597940 8.140554 5.914784 4.763096 4.754430 6.628268 3.511171 11.668978 4.353288 0.000000 2.920212 12.763085 15.536859 14.827950 13.103200 13.586656 17.146809 14.939391 6.890730 5.875854 14.882145 13.409878 15.327358 15.800374 10.927486 6.631515 8.215252 10.614981 10.069914 5.101173 9.298447 8.675354 4.686173 3.460759 2.182800 3.926761 1.093597 3.450826 2.176078 12.833194 13.220616 15.047720 14.924138 16.427243 16.851232 15.671037 15.657351 7.199028 7.189871 11.478965 10.582753 4.903637 4.915522 9.227073 8.052713 15.307898 2.495663 5.020779 0.000000 2.922436 10.915872 13.531332 13.330954 10.779707 12.115457 15.139819 12.687484 6.380954 4.984842 12.836988 11.516422 12.890052 14.005966 9.330518 7.074324 7.223409 9.594811 8.092986 6.089203 8.626585 6.922008 4.692116 3.459001 3.923776 2.178235 3.449553 1.093733 2.179316 10.728746 11.666091 12.563784 12.306228 13.944842 14.948574 14.150550 13.896597 7.770483 7.771621 10.653762 8.175964 6.371491 6.366953 9.069869 5.928079 13.900484 5.018837 2.513454 4.347458 0.000000 0.2877162 0.0347375 0.0336073 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= 314 314 314 314 314 MxSgAt= 50 MxSgA2= 50. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 26106 NPrTT= 129955 LenC2= 17588 LenP2D= 51683. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 356 RedAO= T EigKep= 5.65D-04 NBF= 356 NBsUse= 356 1.00D-06 EigRej= -1.00D+00 NBFU= 356 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= 310 310 310 310 310 MxSgAt= 50 MxSgA2= 50. 1 Closed 1 0 1 -2475.05680360090 -2475.06474286145 -0.007939260548 -2475.84281980581 -0.778076944357 -2476.01713898649 -0.174319180682 -2476.11660358337 -0.099464596883 -2476.12914591257 -0.012542329201 -2476.13063854204 -0.001492629473 -2476.13106280721 -0.000424265168 -2476.13110974035 -0.000046933137 -2476.13111235398 -0.000002613631 -2476.13112298355 -0.000010629566 -2476.13113676159 -0.000013778042 -2476.13113175679 0.000005004802 -2476.13113756515 -0.000005808361 -2476.13113775513 -0.000000189987 -2476.13113775806 -0.000000002921 -2476.13113775851 -0.000000000452 -2476.13113775844 0.000000000068 -2476.13113775856 -0.000000000117 -2476.13113776 19 2.471451412322e+03 -1.215144905478e+04 4.043486645493e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 403130 IEndB= 403130 NGot= 939524096 MDV= 939264699 LenX= 939264699 LenY= 939137522 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 1.62664235e+00 -1.95405195e+00 1.47668509e+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 17 16 16 8 8 8 8 8 7 7 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 0.039646342 0.021623166 -0.006449612 0.061489813 0.033794244 0.088705250 0.040642468 -0.084268515 -0.060431426 0.015748957 -0.064544861 0.072873411 -0.005629540 0.104919348 -0.153572387 -0.074420043 -0.171123229 -0.002493131 -0.190503906 0.043649272 -0.011593141 0.121190774 0.132877831 0.051628690 -0.082348669 -0.003977462 -0.014632356 0.008699097 0.024470012 -0.013552059 0.017058584 -0.030878950 -0.055448329 -0.020707043 0.033046065 0.046676638 -0.004274078 0.009801646 -0.001725447 -0.007380373 -0.006345066 0.001284787 0.014519506 -0.000884133 0.011827370 0.006995565 -0.027003226 0.017864653 0.033827699 -0.001071795 0.008963367 0.003075446 -0.011787547 0.010279585 0.012297791 0.013013430 -0.002628007 0.002385073 -0.002411123 0.002666751 -0.010775083 -0.016292241 0.007000974 -0.005321150 0.020431045 -0.014352068 0.052795824 0.007618841 0.005190750 -0.023864534 -0.007828478 0.000694187 0.012196841 -0.004122082 0.004892955 0.003959498 0.015767302 -0.009388666 0.008463648 -0.006834526 0.005945644 -0.007504152 0.009467938 -0.007401952 -0.022483358 -0.014751130 0.005200128 0.001443345 0.005020750 0.000481153 -0.000364202 -0.003323058 0.004145887 0.005515761 -0.004164449 -0.001722657 0.004360870 0.004230837 -0.001560376 -0.006689384 0.000375573 0.003089855 -0.006965050 0.005351498 0.000444796 0.004249323 -0.004755484 0.000358334 0.004218275 -0.000673637 -0.002549609 -0.007400338 -0.001417043 0.003836920 -0.006635667 -0.005278884 -0.002526675 -0.006147509 -0.003902058 -0.001298325 -0.004426641 0.002936817 -0.004901142 0.006926687 -0.003452025 0.001079172 0.006282165 -0.001285163 0.004670271 0.003904875 -0.003033700 0.002745327 0.006263856 -0.000618911 0.001633219 -0.003956533 -0.000848129 0.003110882 -0.002372918 -0.004762882 0.002620686 -0.005732092 -0.001094918 -0.000374820 0.005573096 -0.000282241 0.001239466 0.002171084 0.004621330 -0.002548919 0.190503906 0.037091127 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -2476.31883087132 -2476.31884391786 -0.000013046543 -2476.31884299470 0.000000923163 -2476.31884399293 -0.000000998236 -2476.31884408361 -0.000000090678 -2476.31884411294 -0.000000029324 -2476.31884411985 -0.000000006910 -2476.31884412038 -0.000000000531 -2476.31884412048 -0.000000000099 -2476.31884412055 -0.000000000075 -2476.31884412 10 2.467097256821e+03 -1.186423222240e+04 3.903544701798e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 403130 IEndB= 403130 NGot= 939524096 MDV= 939264699 LenX= 939264699 LenY= 939137522 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 V V V V V V V V V V V V -100.716600 -88.295470 -88.288438 -18.794398 -18.780553 -18.778858 -18.770065 -18.769639 -14.090410 -14.063466 -10.000260 -9.986043 -9.984905 -9.978288 -9.972804 -9.964176 -9.962945 -9.949914 -9.949620 -9.946961 -9.944504 -9.940065 -9.939660 -9.939460 -9.938007 -9.934699 -9.932788 -9.910586 -9.908236 -9.195605 -7.887647 -7.879927 -7.021349 -7.007725 -7.007217 -5.907620 -5.905714 -5.904467 -5.900034 -5.899244 -5.895436 -0.985837 -0.983882 -0.970663 -0.908410 -0.889457 -0.881065 -0.841371 -0.825954 -0.800816 -0.789047 -0.777403 -0.753780 -0.724282 -0.713328 -0.709046 -0.697936 -0.675779 -0.652362 -0.637804 -0.625194 -0.616145 -0.594632 -0.583244 -0.574712 -0.553833 -0.532374 -0.520326 -0.515541 -0.492428 -0.483129 -0.478584 -0.467313 -0.456120 -0.452298 -0.447826 -0.441367 -0.436395 -0.434144 -0.428497 -0.414808 -0.412386 -0.411093 -0.407181 -0.405642 -0.405085 -0.396975 -0.394553 -0.382401 -0.378891 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1.400390 1.437579 1.438770 1.448278 1.460982 1.525471 1.563005 1.575335 5.070112 5.081126 5.089099 5.105019 5.156524 5.179265 5.861586 5.893733 5.896171 7.246965 7.422230 8.795867 22.255565 22.279834 22.439876 22.472151 22.512749 22.529441 22.542905 22.544460 22.569374 22.595034 22.605641 22.618582 22.620634 22.622295 22.676957 22.683017 22.701634 22.747621 22.756065 31.477086 31.535586 41.359785 41.407159 41.430776 41.437038 41.445318 191.454099 191.669564 217.697862 137.016883 121.097960 121.097916 29.120024 29.118735 29.118780 29.119163 29.119179 22.045005 22.046027 15.959651 15.956435 15.956579 15.957769 15.953168 15.954272 15.953051 15.954052 15.955885 15.954504 15.954647 15.954414 15.954662 15.954592 15.954599 15.954475 15.954503 15.955107 15.955171 21.398101 18.405742 18.406183 20.479086 20.497466 20.497690 17.467916 17.473201 17.476187 17.468355 17.473838 17.477830 2.598535 1.922723 2.584388 2.769705 2.884035 2.843812 1.725310 1.849005 1.810620 1.485795 2.192611 1.568677 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1.258213 1.649981 1.490730 1.665243 1.110663 1.673773 1.634558 1.352676 1.382917 1.885637 1.343713 1.263231 1.520232 1.366618 1.597476 1.584541 1.469348 1.676132 1.426367 1.799428 1.470921 1.914253 1.636504 1.931516 1.546187 1.534858 1.451050 1.874818 1.689227 1.888488 1.835082 2.338239 1.780950 2.085274 1.823081 1.886144 2.031506 1.886909 1.694449 1.959663 1.529383 1.896420 2.100248 2.271469 2.306881 2.130096 1.896663 2.044554 1.593947 1.860512 1.907978 2.324314 2.700558 2.484101 2.521351 1.678096 2.146860 1.699748 2.679020 2.736507 2.595347 2.457798 2.548181 2.270242 2.542289 2.530500 2.755227 2.834493 3.046459 2.855796 2.550498 2.448224 2.084461 2.969236 2.282188 2.293555 2.500333 2.272579 2.414197 2.473817 2.973316 2.357158 2.377298 2.368446 2.627566 2.625344 2.669530 2.641480 2.612589 2.582190 2.501712 2.655753 2.670438 2.798035 2.631246 2.817166 2.766371 2.772589 2.668860 2.979510 2.996764 2.749805 2.656741 2.787793 2.993352 2.850474 2.825536 2.909425 2.873720 2.965393 3.069470 3.065931 3.087100 3.209213 3.133313 2.922676 2.515663 3.009243 3.026598 2.944043 2.862756 2.954501 2.921752 2.972833 3.554622 2.839610 2.789886 2.669754 2.700508 3.007352 2.756683 2.642739 2.766935 2.981162 2.910465 2.851631 2.753519 2.847594 3.006951 2.846915 4.124996 3.048498 3.912071 4.006833 4.184506 3.252552 3.834871 3.279718 4.482928 4.154772 4.769506 13.845777 13.831876 13.876558 13.904214 13.874972 13.831538 16.518807 16.514633 16.580907 29.617854 29.764318 34.861622 57.408980 57.410805 57.416844 57.414158 57.406765 57.411028 57.406780 57.407014 57.402290 57.397733 57.395591 57.385191 57.373882 57.394696 57.397264 57.393513 57.397719 57.383443 57.381276 80.091392 80.045242 105.860977 105.855602 105.854660 105.853579 105.853749 495.193693 495.438322 561.922681 2.467097256821D+03 PT16995.100S Tue Sep 5 05:05:48 2017 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 Cl S S O O O O O N N 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 0.001387 1.067070 1.232256 -0.597540 -0.580740 -0.584492 -0.541705 -0.526684 -0.179928 -0.005277 -0.086420 -0.679170 -0.667411 -0.727390 -0.103402 -0.451931 0.444706 -0.278389 -0.239002 -0.595668 -0.341591 -0.365511 0.008967 0.405843 -0.357793 -0.373421 -0.231472 -0.215328 -0.171604 0.318926 0.312805 0.273942 0.240774 0.252257 0.251030 0.238259 0.280826 0.249552 0.247947 0.279679 0.283682 0.263054 0.263602 0.257933 0.283404 0.413000 0.249218 0.269832 0.254574 0.257348 0.00000 -18.77886 -18.77007 -18.76964 -14.09041 -14.06347 -10.00026 -9.98604 -9.98490 -9.97829 -9.97280 -9.96418 -9.96295 -9.94991 -9.94962 -9.94696 -9.94450 -9.94006 -9.93966 -9.93946 -9.93801 -9.93470 -9.93279 -9.91059 -9.90824 -9.19561 -7.88765 -7.87993 -7.02135 -7.00772 -7.00722 -5.90762 -5.90571 -5.90447 -5.90003 -5.89924 -5.89544 -0.98584 -0.98388 -0.97066 -0.90841 -0.88946 -0.88106 -0.84137 -0.82595 -0.80082 -0.78905 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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 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 350 351 352 353 354 355 356 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 N 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 0.74384 1.22402 0.97465 1.01030 1.08909 0.92828 1.78827 1.79690 1.80231 0.22839 0.22783 0.22770 0.73950 0.84820 0.91388 0.68308 0.85091 0.96757 0.74104 1.22736 0.97808 1.00506 1.13011 0.63794 1.79773 1.79642 1.79691 0.20955 0.20854 0.20937 0.70395 0.69930 0.69573 0.53284 0.32684 0.43488 0.74119 1.22713 0.98024 1.00373 1.18250 0.56332 1.79487 1.79509 1.79751 0.20872 0.20965 0.21091 0.67856 0.66943 0.68234 0.27443 0.37990 0.59301 1.13262 0.85928 0.95846 0.96228 1.22848 1.12733 0.98801 0.54027 0.50146 0.30701 1.13286 0.85892 0.97815 1.01675 1.23873 1.06940 0.95160 0.50797 0.42863 0.35761 1.13286 0.85892 0.97832 1.01659 1.17601 0.86352 1.21999 0.47126 0.31432 0.50609 1.13289 0.85887 0.98330 1.01713 0.83664 1.23600 1.17808 0.28968 0.49589 0.49548 1.13288 0.85888 0.98236 1.01712 1.12899 0.93793 1.18586 0.44809 0.34061 0.49877 1.15920 0.83096 0.82611 0.72725 0.96286 0.97328 1.12275 0.11859 0.16597 0.32569 1.15994 0.83000 0.89987 0.83080 0.89498 1.00302 0.95352 0.00888 0.20199 0.26678 1.17472 0.81374 0.74471 0.60808 0.86390 0.85343 0.72821 0.00735 0.01486 0.11767 1.17442 0.81397 0.72645 0.76863 0.86887 0.91497 0.83075 0.08406 0.25661 0.16683 1.17418 0.81429 0.72181 0.72374 0.94775 0.90131 0.88508 0.20147 0.16519 0.13966 1.17418 0.81430 0.72341 0.71708 0.91076 0.87407 0.94999 0.16588 0.11983 0.22173 1.17439 0.81393 0.74278 0.58753 0.78221 0.92618 0.88235 -0.04459 0.05080 0.16519 1.17432 0.81420 0.73324 0.65450 0.86881 0.85837 0.90877 0.09412 0.12653 0.17777 1.17439 0.81412 0.77036 0.29919 0.83140 0.91498 0.83187 -0.06409 -0.08335 0.08968 1.17438 0.81401 0.75264 0.55837 0.92947 0.88985 0.79381 0.07928 0.11807 0.14464 1.17439 0.81403 0.75387 0.55279 0.90364 0.89342 0.81489 -0.03766 0.15966 0.20236 1.17423 0.81416 0.72213 0.67286 0.87340 0.88513 0.93146 0.13334 0.14640 0.21886 1.17431 0.81412 0.74660 0.54429 0.90078 0.89239 0.84284 0.01884 0.16925 0.23743 1.17433 0.81410 0.75006 0.54693 0.92654 0.88475 0.81664 0.09537 0.15605 0.18509 1.17437 0.81392 0.76617 0.39189 0.88762 0.86793 0.81496 -0.03969 0.08946 0.17684 1.17433 0.81388 0.75373 0.45288 0.90070 0.88549 0.82838 -0.16671 -0.09613 0.08200 1.17437 0.81401 0.75082 0.57238 0.90537 0.89754 0.81083 0.01517 0.18758 0.23011 1.17438 0.81402 0.75435 0.55290 0.94138 0.87071 0.79693 0.16284 0.09345 0.19308 1.17437 0.81406 0.75174 0.52894 0.94125 0.86745 0.81041 0.16052 0.00533 0.17014 1.17438 0.81406 0.75261 0.53334 0.89248 0.91001 0.81444 -0.06574 0.18793 0.20324 1.17451 0.81398 0.75266 0.63807 0.80866 0.86459 0.85541 -0.02745 0.04757 0.17865 0.50279 0.19844 0.50130 0.16986 0.49288 0.22524 0.50414 0.24436 0.50705 0.25107 0.50557 0.24639 0.50475 0.23946 0.49490 0.23669 0.51292 0.23694 0.51280 0.23624 0.50700 0.20929 0.50695 0.20896 0.50973 0.23230 0.50974 0.23200 0.51618 0.23227 0.50927 0.20780 0.47511 0.14778 0.51745 0.24234 0.51191 0.21910 0.51127 0.23096 0.51094 0.22901 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 Cl S S O O O O O N N 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 -0.044706 0.868351 1.007462 -0.605196 -0.540604 -0.537873 -0.523965 -0.531482 -0.212652 -0.049791 0.073333 -0.605557 -0.674480 -0.671241 -0.080762 -0.410629 0.421464 -0.254526 -0.231391 -0.571954 -0.340857 -0.349864 0.056524 0.371428 -0.358184 -0.354045 -0.224216 -0.216762 -0.106653 0.298772 0.328836 0.281882 0.251503 0.241882 0.248040 0.255790 0.268415 0.250134 0.250960 0.283710 0.284090 0.257963 0.258260 0.251551 0.282930 0.377104 0.240201 0.268991 0.257772 0.260042 0.00000 3.05884531e+00 -1.93802235e+00 1.35887753e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 7.7748 -4.9260 3.4539 9.8307 -233.5726 -197.3811 -198.8463 -6.3129 9.4087 -21.0286 -23.6392 12.5522 11.0870 -6.3129 9.4087 -21.0286 356.6467 -113.7156 91.5993 154.6797 -254.1585 -0.1569 59.4960 -20.1768 -3.4325 30.7130 -38817.3499 -2999.0539 -1733.1656 -290.6283 1306.0319 -178.2320 -270.7912 -367.6939 -97.6144 -6851.8535 -6019.8836 -821.9920 -610.5053 77.2567 -137.6859 0 -2476.3188441 4.712E-9 2.82E-5 -17.5752033,9.3322628,8.2429406,-4.6934974,6.9951374,-15.6342568 C01 [X(C19H21Cl1N2O5S2)] 3.0588453 -1.9380224 1.3588775 @ 0.000007475 0.000000293 0.000004501 -0.000077717 -0.000034166 -0.000026752 0.000161760 -0.000055522 0.000013173 -0.000030490 0.000003422 -0.000018356 0.000026463 -0.000013948 0.000062500 0.000033006 0.000088359 0.000005862 -0.000135464 -0.000005617 0.000036602 0.000018806 0.000043016 -0.000025388 0.000080066 0.000054883 -0.000038140 -0.000050952 -0.000065735 0.000034992 -0.000087830 0.000016512 -0.000049470 0.000056984 -0.000033952 -0.000015665 -0.000007758 -0.000011017 0.000033845 0.000001549 0.000029252 -0.000001582 0.000035301 -0.000008568 -0.000009948 0.000010131 0.000005224 -0.000004689 -0.000035040 0.000007749 -0.000001012 -0.000013430 0.000008952 -0.000008476 0.000003457 0.000007406 -0.000008643 -0.000020269 -0.000006863 0.000004678 0.000011810 -0.000001933 0.000006513 0.000012844 -0.000018309 0.000007379 -0.000007393 0.000022586 -0.000015763 0.000011227 0.000000666 0.000003077 -0.000011453 -0.000006214 0.000001152 -0.000007007 -0.000012077 0.000006359 0.000004096 0.000002115 0.000000838 0.000011282 0.000002950 0.000003472 -0.000014638 -0.000007575 0.000002860 -0.000010662 0.000006817 -0.000009674 -0.000003237 0.000005572 0.000002511 0.000010157 0.000014218 -0.000007293 0.000009090 0.000004937 -0.000002288 0.000008903 0.000001397 -0.000000149 0.000006420 -0.000004013 0.000002496 -0.000003358 -0.000004902 0.000004846 0.000012737 -0.000006592 0.000001309 -0.000002640 -0.000005688 0.000000995 -0.000005240 -0.000003769 0.000001009 0.000003288 -0.000002553 -0.000000528 -0.000007222 -0.000001412 0.000002803 0.000001185 -0.000002202 -0.000003499 0.000003075 -0.000007845 -0.000001019 -0.000005418 0.000000326 -0.000005917 0.000000286 0.000002815 0.000000533 -0.000007808 -0.000003288 0.000003539 0.000002275 -0.000001992 -0.000001468 0.000002531 0.000001089 0.000002084 -0.000000334 -0.000003299 0.000001306 -0.000000845 -0.000001504 0.000004485 435.79669999999976 AuxInfo=1/0/N:13,14,25,26,27,28,21,22,18,19,20,16,12,11,24,29,17,15,23,1,10,9,5,6,2;4,7,8,3/E:(1,2)(3,4)(5,6)(7,8)(9,10)(23,24);(2,3)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,14.3,15.3,16.3,17.3,18.3,19.3,21.2,23.1,24.1;2.1,3.1,4.3/rA:50ClSS3OO1O1O1O1NN2C3CCCC3CC3C3C3CC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s2;s2;s3;s3;;s9;;s2s11;s11;s11;s2;s9;s9;s15;s15;s16;s17s18;s17s19;s10s20;s23;s24;s24;s25;s26;s1s27s28;s12;s12;s13;s13;s13;s14;s14;s14;s16;s16;s18;s19;s20;s20;s21;s22;s4;s25;s26;s27;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2033 CBGUSER 000162855 EM64L-G09RevD.01 5-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 144 C1[X(C19H21ClN2O5S2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 435.79669999999976 0 1 AuxInfo=1/0/N:13,14,25,26,27,28,21,22,18,19,20,16,12,11,24,29,17,15,23,1,10,9,5,6,2;4,7,8,3/E:(1,2)(3,4)(5,6)(7,8)(9,10)(23,24);(2,3)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,14.3,15.3,16.3,17.3,18.3,19.3,21.2,23.1,24.1;2.1,3.1,4.3/rA:50ClSS3OO1O1O1O1NN2C3CCCC3CC3C3C3CC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s2;s2;s3;s3;;s9;;s2s11;s11;s11;s2;s9;s9;s15;s15;s16;s17s18;s17s19;s10s20;s23;s24;s24;s25;s26;s1s27s28;s12;s12;s13;s13;s13;s14;s14;s14;s16;s16;s18;s19;s20;s20;s21;s22;s4;s25;s26;s27;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-16477.inp" -scrdir="/scratch/" chk=000162855-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 000162855 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 35 32 32 16 16 16 16 16 14 14 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 34.9688527 31.9720718 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 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 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 3 0 0 0 0 0 0 0 2 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000234 0.000061 0.096272 0.024285 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.036430e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 3017.2713194267 356 816 356 119 119 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 435.79669999999976 AuxInfo=1/0/N:13,14,25,26,27,28,21,22,18,19,20,16,12,11,24,29,17,15,23,1,10,9,5,6,2;4,7,8,3/E:(1,2)(3,4)(5,6)(7,8)(9,10)(23,24);(2,3)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,14.3,15.3,16.3,17.3,18.3,19.3,21.2,23.1,24.1;2.1,3.1,4.3/rA:50ClSS3OO1O1O1O1NN2C3CCCC3CC3C3C3CC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s2;s2;s3;s3;;s9;;s2s11;s11;s11;s2;s9;s9;s15;s15;s16;s17s18;s17s19;s10s20;s23;s24;s24;s25;s26;s1s27s28;s12;s12;s13;s13;s13;s14;s14;s14;s16;s16;s18;s19;s20;s20;s21;s22;s4;s25;s26;s27;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 13.462587 0.000000 16.080957 4.792350 0.000000 15.685662 4.840831 1.892190 0.000000 13.477422 1.640062 5.363954 5.910470 0.000000 14.532746 1.639116 5.372293 5.149581 2.855402 0.000000 17.699224 6.035468 1.622478 2.844179 6.527656 6.344693 0.000000 15.261989 5.313866 1.621175 2.856472 5.646402 6.276044 2.788141 0.000000 8.215195 6.055060 9.271385 8.516474 6.745540 6.741984 10.830440 9.093247 0.000000 6.912745 6.888114 9.993183 9.397062 7.323063 7.770155 11.592209 9.615868 1.396539 0.000000 15.453876 2.903038 2.160718 2.975538 3.413515 3.447255 3.179641 3.134272 8.313987 9.093916 0.000000 14.067878 2.021364 2.858426 2.973378 2.963183 2.949294 4.259157 3.400822 6.833109 7.629961 1.502971 0.000000 15.631377 3.452084 2.883917 4.255368 3.199284 4.254690 3.656990 3.371757 8.965846 9.576971 1.523094 2.554993 0.000000 16.556723 3.451656 2.898332 3.285429 4.173662 3.242896 3.308797 4.292406 9.045084 9.973911 1.520036 2.564730 2.589927 0.000000 11.757665 1.870648 5.858659 5.522284 2.849203 2.850030 7.299111 6.074809 4.184816 5.055465 4.383319 3.048711 5.011650 5.057574 0.000000 8.445671 7.028606 10.137861 9.151436 7.909288 7.453033 11.647441 10.074237 1.495365 2.412985 9.248385 7.769926 10.056933 9.821918 5.197859 0.000000 9.331223 4.663242 8.056215 7.394972 5.400255 5.400638 9.598358 7.972595 1.391890 2.429069 6.974052 5.510754 7.622452 7.696707 2.792946 2.570183 0.000000 11.785680 2.822926 6.474133 5.734338 4.094982 3.116720 7.861557 6.840143 3.724477 4.886966 5.150085 3.803466 6.047590 5.549873 1.405343 4.382362 2.458128 0.000000 10.639335 2.829709 6.464616 6.333342 3.124196 4.103030 7.987625 6.341438 3.726251 4.242565 5.131056 3.811890 5.456840 6.066747 1.409259 5.024101 2.454575 2.474150 0.000000 7.087181 8.375358 11.395768 10.457837 9.110523 8.913389 12.942699 11.180459 2.378144 2.389406 10.581939 9.088544 11.304436 11.251421 6.512115 1.554227 3.741565 5.846171 6.099587 0.000000 10.632885 4.133294 7.564457 6.706233 5.224339 4.499160 9.015236 7.753447 2.440769 3.729755 6.423204 4.999689 7.286991 6.904473 2.414629 2.976119 1.429208 1.406259 2.842741 4.450040 0.000000 9.350417 4.136753 7.554820 7.223908 4.502710 5.229529 9.123591 7.316175 2.449525 2.839744 6.406245 5.004865 6.802928 7.324423 2.417412 3.863567 1.430298 2.846730 1.403010 4.782645 2.473386 0.000000 6.106542 8.129806 11.152410 10.439493 8.625263 8.913965 12.747260 10.767856 2.215187 1.328719 10.325818 8.844738 10.866035 11.163194 6.273950 2.411653 3.531102 5.935147 5.548817 1.533166 4.648819 4.149582 0.000000 4.643451 9.317877 12.232327 11.616332 9.654885 10.206675 13.845528 11.707273 3.619028 2.446069 11.463251 10.001372 11.891893 12.391716 7.497395 3.837723 4.850380 7.296666 6.609492 2.654198 6.058851 5.215951 1.463114 0.000000 4.102395 10.609709 13.480821 12.760528 11.015059 11.411709 15.086481 12.969647 4.708048 3.728260 12.760157 11.281751 13.248845 13.642914 8.764061 4.530982 6.036022 8.432355 7.957601 3.056427 7.120493 6.555991 2.505214 1.423745 0.000000 4.102235 9.379208 12.204477 11.796132 9.492440 10.439220 13.826142 11.541888 4.288029 2.910874 11.442827 10.036912 11.697597 12.492357 7.656673 4.897627 5.276617 7.715982 6.567200 3.949953 6.630290 5.254026 2.516224 1.426983 2.450417 0.000000 2.791320 11.782683 14.575350 13.934124 12.074631 12.661439 16.190965 13.962361 6.017495 4.911760 13.894486 12.433808 14.297654 14.844344 9.964565 5.934938 7.298840 9.729890 9.055924 4.466680 8.451289 7.670212 3.803145 2.467333 1.410485 2.833216 0.000000 2.794794 10.677796 13.393076 13.047547 10.692272 11.783378 15.013080 12.635999 5.688400 4.316114 12.684634 11.305965 12.861627 13.784336 8.996305 6.216229 6.676426 9.108123 7.851220 5.118623 8.035727 6.581563 3.805792 2.464757 2.830106 1.405883 2.462981 0.000000 1.820281 11.794174 14.517114 14.048043 11.910394 12.810950 16.139219 13.791734 6.405484 5.124727 13.841453 12.426001 14.102114 14.890679 10.047693 6.633278 7.551612 10.009473 8.989916 5.306375 8.831393 7.661008 4.286264 2.823171 2.425865 2.427722 1.407663 1.412285 0.000000 13.329454 2.492433 3.065572 3.367616 3.060162 3.790927 4.616471 3.038817 6.512396 7.144164 2.200190 1.101486 2.768760 3.535531 3.067799 7.574317 5.247894 4.011607 3.425393 8.775865 5.013783 4.557509 8.379964 9.438595 10.749589 9.362953 11.834580 10.579875 11.739514 0.000000 14.086513 2.492123 3.065561 2.463503 3.805285 3.005515 4.422766 3.759319 6.577418 7.506890 2.197519 1.099255 3.526293 2.789033 3.112727 7.340496 5.312525 3.455575 4.079282 8.715006 4.603534 5.087372 8.639747 9.871103 11.080613 10.051908 12.289539 11.361255 12.397825 1.832192 0.000000 15.326346 2.989557 3.912626 5.074543 2.352338 3.806674 4.707738 4.364650 8.676864 9.268959 2.142780 2.820791 1.109567 2.972370 4.642260 9.804878 7.315009 5.762011 5.048197 11.046110 7.015352 6.440156 10.576778 11.595018 12.966231 11.381028 14.009419 12.544714 13.798485 3.061217 3.846934 0.000000 15.077444 3.870047 2.936165 4.426531 3.474533 4.971151 3.896690 2.848018 8.824041 9.302088 2.189728 2.808807 1.104459 3.525894 5.139108 9.994636 7.539165 6.272068 5.328089 11.145599 7.387490 6.603405 10.592738 11.527147 12.898410 11.236159 13.881344 12.339809 13.608007 2.575948 3.816395 1.779581 0.000000 16.703467 4.414301 3.086692 4.657721 4.119652 4.978881 3.342366 3.725889 10.054998 10.679030 2.183673 3.504197 1.102511 2.763833 6.060916 11.123371 8.705891 7.044765 6.548430 12.389615 8.319404 7.901552 11.967101 12.993424 14.350702 12.787379 15.396373 13.938895 15.188592 3.800182 4.362579 1.801183 1.800107 0.000000 17.541355 4.443737 3.038777 3.762802 4.931108 4.222257 2.900453 4.495218 10.126173 11.026645 2.176685 3.504408 2.787765 1.102449 6.113601 10.919424 8.774673 6.649181 7.061239 12.342083 8.005072 8.348355 12.228658 13.436459 14.701005 13.494346 15.885802 14.765934 15.897303 4.358470 3.795084 3.292781 3.748434 2.507210 0.000000 16.596000 3.805797 3.008330 2.746506 4.856742 3.389706 3.410523 4.497857 8.895855 9.916310 2.184265 2.790864 3.530927 1.102324 5.148436 9.531849 7.600820 5.377775 6.277768 10.993578 6.677200 7.419405 11.038050 12.319242 13.510336 12.531991 14.753987 13.854419 14.893561 3.813219 2.565002 3.969616 4.337677 3.761539 1.798372 0.000000 16.443275 3.033232 3.929782 4.223084 3.702027 2.490193 4.390487 5.204906 8.839187 9.794616 2.142066 2.873720 2.932459 1.109043 4.757934 9.608412 7.470167 5.239065 5.830847 11.059351 6.638833 7.113101 10.988447 12.236111 13.487304 12.355188 14.702300 13.661268 14.763359 3.886124 3.152849 2.891842 3.955668 3.181878 1.800339 1.780971 0.000000 9.093070 7.036354 9.720001 8.579911 8.086044 7.402618 11.196140 9.690183 2.145338 3.154284 9.009634 7.535535 9.941872 9.539129 5.269864 1.105260 2.905949 4.324051 5.273786 2.227066 2.982115 4.247338 3.178878 4.550711 5.162282 5.613564 6.555195 6.913395 7.296914 7.377983 6.977203 9.801146 9.890529 10.984949 10.628120 9.143552 9.418467 0.000000 9.087656 7.009305 10.453843 9.453782 7.914880 7.225724 11.914056 10.538623 2.144850 3.152287 9.395091 7.962959 10.225956 9.830100 5.255793 1.105285 2.896776 4.310751 5.254631 2.226966 2.972112 4.229986 3.177302 4.548394 5.155636 5.614586 6.548198 6.912797 7.292616 7.898011 7.523898 9.895574 10.272612 11.270282 10.932386 9.535383 9.508090 1.794116 0.000000 12.779124 2.933197 6.359100 5.471016 4.411110 2.656240 7.608668 6.970989 4.620785 5.866779 5.014630 3.829749 6.078539 5.117681 2.175704 5.037904 3.458805 1.095016 3.458422 6.565588 2.184099 3.941027 6.831966 8.233991 9.302758 8.735281 10.634583 10.134629 10.987849 4.311723 3.305485 5.835312 6.468743 6.983719 6.209026 4.809353 4.758979 4.853359 4.829017 0.000000 10.870579 2.942077 6.341093 6.529148 2.668631 4.421640 7.834912 6.085610 4.624696 4.908778 4.978426 3.842945 4.998246 6.059729 2.178678 6.000524 3.455307 3.457438 1.095067 6.960654 3.937045 2.179917 6.237054 7.143626 8.538117 6.891569 9.533156 8.079497 9.312644 3.304703 4.379177 4.523814 4.752016 6.073600 6.960886 6.445633 5.842539 6.292363 6.260983 4.348229 0.000000 7.084940 9.013369 12.293974 11.353056 9.714009 9.441891 13.825525 12.142445 3.148356 3.136272 11.365078 9.888709 12.076645 11.965416 7.172869 2.219987 4.455339 6.458366 6.796453 1.104515 5.072751 5.500965 2.190233 2.985088 3.060647 4.326820 4.403583 5.362202 5.373162 9.632883 9.523208 11.748802 11.968570 13.157680 13.063248 11.714502 11.693754 2.988518 2.395533 7.118053 7.652823 0.000000 7.089394 9.033300 11.680099 10.641388 9.851527 9.576521 13.215714 11.418085 3.147383 3.135815 11.049971 9.549474 11.837519 11.728737 7.182092 2.220332 4.460101 6.466799 6.809535 1.104513 5.078292 5.512400 2.189911 2.985754 3.069737 4.322369 4.411906 5.359939 5.376380 9.213200 9.100048 11.668588 11.643146 12.914651 12.810968 11.399903 11.621000 2.396157 2.989871 7.134514 7.676403 1.780942 0.000000 10.837406 4.984160 8.215167 7.154386 6.188222 5.078460 9.608289 8.493246 2.691643 4.085561 7.161655 5.772821 8.145811 7.490965 3.405589 2.625535 2.198139 2.161424 3.936270 4.179454 1.093582 3.469068 4.737846 6.197670 7.088286 6.976496 8.471603 8.373104 9.018178 5.883607 5.220408 7.912401 8.303804 9.144106 8.591160 7.130725 7.224211 2.442698 2.433743 2.505810 5.030386 4.712451 4.717532 0.000000 8.468163 5.006411 8.218373 8.009578 5.109672 6.206783 9.807205 7.796316 2.674279 2.483340 7.155183 5.798571 7.392410 8.184667 3.418848 4.169441 2.178741 3.938115 2.176952 4.752604 3.455214 1.091668 3.796749 4.615637 6.017058 4.415301 7.005552 5.677288 6.842528 5.204861 5.975510 7.018849 7.064136 8.487921 9.170892 8.343556 8.001210 4.679717 4.657988 5.032389 2.530495 5.464608 5.480660 4.363598 0.000000 16.190535 5.833864 2.386186 0.999337 6.891554 6.112060 2.948732 3.150216 9.177466 10.042241 3.885808 3.952735 5.070157 4.114549 6.432384 9.743127 8.131097 6.570998 7.202457 11.009149 7.452643 8.013813 11.028689 12.182354 13.282113 12.382453 14.440839 13.609129 14.574278 4.248769 3.423614 5.961779 5.169891 5.359707 4.429294 3.515501 5.099987 9.093539 10.092789 6.295367 7.410347 11.931849 11.105422 7.830131 8.767982 0.000000 4.952510 10.800321 13.687660 12.831522 11.344126 11.470017 15.271329 13.273700 4.761642 4.060613 12.971800 11.477031 13.570404 13.761004 8.932841 4.237422 6.146418 8.431499 8.278023 2.683757 7.061288 6.881743 2.735004 2.190826 1.095205 3.449843 2.161191 3.925224 3.413129 11.026606 11.179985 13.303742 13.285860 14.669574 14.837418 13.550514 13.594707 4.786595 4.777198 9.213164 8.967161 2.497162 2.514051 6.861204 6.498031 13.330401 0.000000 4.966300 8.516284 11.341016 11.048638 8.533584 9.660509 12.958527 10.657839 3.966257 2.584475 10.542290 9.172586 10.721151 11.635926 6.864946 4.884367 4.716218 7.082215 5.687298 4.260202 6.127876 4.447961 2.728084 2.178534 3.439392 1.094029 3.927218 2.171558 3.423821 8.464405 9.269145 10.390910 10.238196 11.803665 12.614501 11.738333 11.501733 5.593279 5.597940 8.140554 5.914783 4.763095 4.754430 6.628268 3.511171 11.668978 4.353289 0.000000 2.920212 12.763084 15.536859 14.827949 13.103199 13.586656 17.146809 14.939390 6.890730 5.875854 14.882145 13.409878 15.327358 15.800374 10.927485 6.631514 8.215251 10.614980 10.069914 5.101173 9.298447 8.675353 4.686172 3.460759 2.182799 3.926761 1.093597 3.450826 2.176077 12.833194 13.220616 15.047719 14.924138 16.427242 16.851231 15.671037 15.657351 7.199028 7.189871 11.478965 10.582752 4.903636 4.915522 9.227073 8.052712 15.307898 2.495664 5.020779 0.000000 2.922436 10.915872 13.531332 13.330954 10.779706 12.115457 15.139820 12.687483 6.380954 4.984842 12.836988 11.516423 12.890052 14.005966 9.330518 7.074324 7.223408 9.594811 8.092986 6.089203 8.626585 6.922008 4.692116 3.459001 3.923776 2.178235 3.449553 1.093732 2.179316 10.728746 11.666091 12.563784 12.306228 13.944841 14.948573 14.150550 13.896596 7.770483 7.771621 10.653762 8.175963 6.371490 6.366953 9.069868 5.928079 13.900484 5.018837 2.513454 4.347458 0.000000 C19H21ClN2O5S2 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 0 435.79669999999976 AuxInfo=1/0/N:13,14,25,26,27,28,21,22,18,19,20,16,12,11,24,29,17,15,23,1,10,9,5,6,2;4,7,8,3/E:(1,2)(3,4)(5,6)(7,8)(9,10)(23,24);(2,3)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,14.3,15.3,16.3,17.3,18.3,19.3,21.2,23.1,24.1;2.1,3.1,4.3/rA:50ClSS3OO1O1O1O1NN2C3CCCC3CC3C3C3CC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s2;s2;s3;s3;;s9;;s2s11;s11;s11;s2;s9;s9;s15;s15;s16;s17s18;s17s19;s10s20;s23;s24;s24;s25;s26;s1s27s28;s12;s12;s13;s13;s13;s14;s14;s14;s16;s16;s18;s19;s20;s20;s21;s22;s4;s25;s26;s27;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2877162 0.0347375 0.0336073 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= 26106 NPrTT= 129955 LenC2= 17588 LenP2D= 51683. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 356 RedAO= T EigKep= 5.65D-04 NBF= 356 NBsUse= 356 1.00D-06 EigRej= -1.00D+00 NBFU= 356 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= 309 309 310 310 310 MxSgAt= 50 MxSgA2= 50. 1 Closed 1 0 1 -2475.16508702792 -2474.24124903010 0.923837997825 -2472.48045988020 1.760789149896 -2475.34260151499 -2.862141634792 -2476.07042843728 -0.727826922285 -2476.04510548954 0.025322947743 -2475.90623178504 0.138873704500 -2476.30774276607 -0.401510981032 -2476.30340218258 0.004340583486 -2476.31784468140 -0.014442498814 -2476.31851066379 -0.000665982395 -2476.31870163406 -0.000190970272 -2476.31875122598 -0.000049591919 -2476.31876004667 -0.000008820691 -2476.31876134009 -0.000001293420 -2476.31876437734 -0.000003037245 -2476.31875647859 0.000007898749 -2476.31876910865 -0.000012630062 -2476.31877050971 -0.000001401060 -2476.31877054469 -0.000000034978 -2476.31877054730 -0.000000002609 -2476.31877054770 -0.000000000400 -2476.31877054772 -0.000000000020 -2476.31877054781 -0.000000000091 -2476.31877055 24 2.467097666808e+03 -1.186423303443e+04 3.903545277645e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 403714 IEndB= 403714 NGot= 939524096 MDV= 939264115 LenX= 939264115 LenY= 939136938 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= 50. Will process 51 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523236 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= 550000000 NMat= 153 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= 153 NMatS0= 153 NMatT0= 0 NMatD0= 153 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 153 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 150 vectors produced by pass 0 Test12= 2.82D-14 1.00D-09 XBig12= 2.35D+03 3.47D+01. AX will form 150 AO Fock derivatives at one time. 150 vectors produced by pass 1 Test12= 2.82D-14 1.00D-09 XBig12= 8.77D+02 5.14D+00. 150 vectors produced by pass 2 Test12= 2.82D-14 1.00D-09 XBig12= 2.61D+00 2.17D-01. 150 vectors produced by pass 3 Test12= 2.82D-14 1.00D-09 XBig12= 3.94D-03 8.41D-03. 121 vectors produced by pass 4 Test12= 2.82D-14 1.00D-09 XBig12= 8.20D-07 8.63D-05. 20 vectors produced by pass 5 Test12= 2.82D-14 1.00D-09 XBig12= 7.65D-11 7.94D-07. 3 vectors produced by pass 6 Test12= 2.82D-14 1.00D-09 XBig12= 1.45D-14 1.20D-08. InvSVY: IOpt=1 It= 1 EMax= 2.84D-14 Solved reduced A of dimension 744 with 153 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 404.35 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 696.933 -23.735 275.346 3.610 27.947 240.782 1187.660 -67.095 651.452 7.587 80.930 550.780 (Enter /mnt/data/applications/G09/g09/l716.exe) PT8084.500S Tue Sep 5 05:39:46 2017 -100.71659 -88.29546 -88.28844 -18.79439 -18.78055 -18.77886 -18.77005 -18.76963 -14.09041 -14.06347 -10.00026 -9.98604 -9.98490 -9.97829 -9.97280 -9.96417 -9.96294 -9.94991 -9.94962 -9.94696 -9.94450 -9.94006 -9.93966 -9.93946 -9.93800 -9.93469 -9.93278 -9.91058 -9.90823 -9.19560 -7.88764 -7.87993 -7.02135 -7.00772 -7.00721 -5.90761 -5.90570 -5.90446 -5.90004 -5.89924 -5.89544 -0.98584 -0.98388 -0.97066 -0.90841 -0.88946 -0.88106 -0.84137 -0.82595 -0.80082 -0.78905 -0.77740 -0.75378 -0.72428 -0.71332 -0.70904 -0.69793 -0.67578 -0.65236 -0.63780 -0.62520 -0.61614 -0.59463 -0.58324 -0.57471 -0.55383 -0.53237 -0.52032 -0.51554 -0.49242 -0.48312 -0.47858 -0.46731 -0.45612 -0.45230 -0.44782 -0.44136 -0.43639 -0.43414 -0.42849 -0.41480 -0.41239 -0.41109 -0.40718 -0.40564 -0.40509 -0.39697 -0.39455 -0.38240 -0.37889 -0.37515 -0.37311 -0.36585 -0.36314 -0.35901 -0.35222 -0.35043 -0.34615 -0.34318 -0.34159 -0.33580 -0.33508 -0.31115 -0.28252 -0.28182 -0.27846 -0.27178 -0.26965 -0.26270 -0.26154 -0.25797 -0.25658 -0.25225 -0.24577 -0.24416 -0.24352 -0.24074 -0.22935 -0.19440 -0.13628 -0.10680 -0.09907 -0.07629 -0.06990 -0.06733 -0.05578 -0.02694 -0.02376 -0.02210 -0.01659 -0.00617 -0.00031 0.02636 0.04458 0.04843 0.05244 0.05646 0.06786 0.07427 0.07916 0.08002 0.08661 0.09581 0.09689 0.10108 0.10431 0.11619 0.12018 0.12377 0.12884 0.13213 0.14377 0.14440 0.14931 0.15190 0.15492 0.16113 0.16762 0.16912 0.17290 0.17525 0.18481 0.19585 0.19704 0.20050 0.20828 0.20972 0.21179 0.22251 0.22773 0.23759 0.24472 0.24911 0.25164 0.25523 0.26203 0.27149 0.27593 0.28188 0.29249 0.29409 0.29740 0.30242 0.30550 0.30824 0.31203 0.31243 0.31632 0.31768 0.32311 0.33271 0.33768 0.34030 0.34413 0.34819 0.34993 0.35320 0.35632 0.35923 0.36051 0.37121 0.37721 0.37789 0.38147 0.38770 0.39199 0.39863 0.40384 0.40485 0.41330 0.41910 0.42627 0.44315 0.44708 0.44857 0.45751 0.46179 0.46313 0.46989 0.47635 0.47863 0.49359 0.49781 0.50626 0.51163 0.52529 0.54422 0.55969 0.56909 0.58066 0.58193 0.58460 0.59444 0.59979 0.60237 0.60747 0.61276 0.61884 0.62220 0.62563 0.62898 0.64211 0.66318 0.66780 0.67867 0.68220 0.68677 0.69922 0.70651 0.71099 0.71969 0.72689 0.74453 0.75380 0.76230 0.76589 0.76973 0.79087 0.80219 0.80437 0.81309 0.81775 0.83635 0.84964 0.86073 0.86554 0.87303 0.88615 0.90036 0.91295 0.91873 0.92699 0.93299 0.93799 0.95749 0.96013 0.96495 0.97133 0.98530 0.98944 1.01394 1.01684 1.01884 1.02118 1.03896 1.06274 1.07306 1.08719 1.09371 1.11274 1.12521 1.13340 1.13711 1.17176 1.18055 1.19057 1.19295 1.21542 1.22295 1.23697 1.24487 1.25771 1.27190 1.32615 1.32950 1.34777 1.39058 1.40039 1.43758 1.43877 1.44828 1.46098 1.52548 1.56300 1.57535 5.07013 5.08113 5.08911 5.10503 5.15653 5.17929 5.86151 5.89374 5.89617 7.24696 7.42225 8.79587 22.25557 22.27984 22.43988 22.47216 22.51275 22.52944 22.54291 22.54447 22.56938 22.59504 22.60564 22.61858 22.62063 22.62230 22.67697 22.68302 22.70164 22.74762 22.75607 31.47708 31.53558 41.35979 41.40716 41.43079 41.43705 41.44532 191.45410 191.66958 217.69786 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 Cl S S O O O O O N N 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 -0.044698 0.868545 1.007535 -0.605223 -0.540675 -0.537886 -0.523976 -0.531483 -0.212656 -0.049800 0.073207 -0.605463 -0.674302 -0.671308 -0.080945 -0.410797 0.421669 -0.254342 -0.231392 -0.571831 -0.340986 -0.349911 0.056384 0.371512 -0.358266 -0.353975 -0.224193 -0.216812 -0.106641 0.298736 0.328850 0.281829 0.251472 0.241848 0.248022 0.255802 0.268403 0.250171 0.251007 0.283699 0.284043 0.257943 0.258244 0.251577 0.282954 0.377101 0.240226 0.268970 0.257770 0.260047 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 Cl S S O O O O O N N C C C C C C C C C C C C C C C C C C C -0.044698 0.868545 1.007535 -0.228123 -0.540675 -0.537886 -0.523976 -0.531483 -0.212656 -0.049800 0.073207 0.022124 0.100846 0.100919 -0.080945 0.090380 0.421669 0.029357 0.052651 -0.055645 -0.089409 -0.066957 0.056384 0.371512 -0.118040 -0.085006 0.033576 0.043235 -0.106641 0.00000 -3.01699672e+00 -1.69928803e+00 -1.72269038e+00 6.96933423e+02 -2.37351089e+01 2.75346197e+02 3.61005529e+00 2.79472470e+01 2.40782390e+02 -8.8112 -5.6639 -0.9536 0.0013 0.0016 0.0019 1.9141 10.5645 17.3509 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -7.2168 10.5405 17.3106 30.9230 33.7851 37.9785 46.2369 65.7201 78.7221 89.1189 97.0011 111.1891 111.6613 129.8169 133.9371 142.4478 149.6275 157.2357 170.5387 175.6456 192.8038 199.9235 211.9223 214.6718 230.4780 250.0038 261.5062 270.9106 286.5998 297.9525 304.4321 335.0339 341.9420 355.5059 362.5336 387.7137 398.1278 406.7742 409.2419 415.3499 419.2481 449.7988 463.7008 474.4438 497.7396 515.3640 525.9401 541.9420 546.3227 563.6492 617.2332 624.2740 686.3869 705.8989 713.8853 715.3341 765.1481 785.5875 812.2754 819.5781 824.6945 836.1938 836.8852 842.9796 850.0601 850.1740 856.3324 912.7128 945.0610 948.2342 952.1019 955.1474 976.7834 979.1556 981.1695 987.2900 995.2313 996.2152 1005.5750 1007.3785 1016.7797 1032.4060 1043.1171 1049.9053 1070.7563 1073.5076 1084.7528 1096.3370 1114.4673 1129.1513 1156.8625 1184.5486 1187.3953 1200.7849 1230.5259 1258.8022 1276.9616 1294.5272 1296.6580 1297.3507 1313.5695 1325.0343 1363.7257 1387.5853 1390.8523 1398.1551 1402.8931 1409.0180 1412.5487 1426.4920 1435.4214 1455.0918 1460.6469 1461.0455 1481.6889 1483.6506 1487.6625 1500.6737 1539.0188 1571.7857 1577.8346 1599.5123 1603.9463 2962.1329 2974.3142 2991.3617 3010.9618 3042.5874 3057.7728 3061.2224 3068.4081 3075.0475 3106.0814 3117.6729 3143.7280 3149.9882 3152.8830 3156.6495 3158.4253 3169.4812 3172.4143 3177.0812 3193.0232 3502.7254 4.3472 10.4502 5.0504 7.7551 7.3728 7.4822 4.2991 7.6654 5.1125 4.7919 5.4604 6.2881 9.5979 2.0025 1.8918 5.9614 2.5242 2.2119 1.7062 3.5580 4.6113 4.7590 4.3358 4.1196 1.4693 9.2906 2.9364 6.3213 8.0221 7.2642 6.2771 7.1492 5.4562 6.6088 4.8395 2.3103 2.9811 6.6552 2.9620 5.8944 3.0448 5.2962 5.7301 3.5922 4.6860 7.9647 4.2336 2.8239 6.3207 4.2339 7.1577 7.1689 6.7811 6.9981 3.4955 3.5171 3.9306 16.4220 1.3703 1.3463 6.1740 1.3325 8.6690 1.4621 1.4407 1.9624 7.7340 2.8777 3.2389 2.2838 1.3540 1.3435 4.6004 1.3916 1.3925 4.8312 4.2436 1.8759 3.6297 1.3395 1.2628 2.7129 1.6652 2.4667 1.3675 2.6673 4.7190 1.5607 1.3707 1.3892 1.1519 1.1372 1.1342 1.1848 1.1000 1.5373 2.9142 2.4527 1.3048 1.3178 2.2541 1.8292 4.8645 4.8591 1.1939 3.2330 1.2113 3.0096 1.1541 4.4637 1.0536 1.0620 1.0703 1.2209 2.2574 1.0578 1.2280 2.8178 7.1178 7.5899 7.8242 6.1007 6.0790 1.0423 1.0425 1.0577 1.0611 1.1075 1.0594 1.0875 1.1049 1.0902 1.1014 1.1016 1.0887 1.0881 1.0907 1.0885 1.1111 1.0963 1.0960 1.0977 1.0944 1.0665 0.0001 0.0007 0.0009 0.0044 0.0050 0.0064 0.0054 0.0195 0.0187 0.0224 0.0303 0.0458 0.0705 0.0199 0.0200 0.0713 0.0333 0.0322 0.0292 0.0647 0.1010 0.1121 0.1147 0.1119 0.0460 0.3421 0.1183 0.2733 0.3882 0.3800 0.3428 0.4728 0.3759 0.4921 0.3748 0.2046 0.2784 0.6488 0.2923 0.5991 0.3153 0.6313 0.7259 0.4764 0.6840 1.2464 0.6900 0.4887 1.1115 0.7925 1.6067 1.6461 1.8823 2.0546 1.0496 1.0604 1.3558 5.9712 0.5327 0.5328 2.4740 0.5489 3.5773 0.6122 0.6134 0.8357 3.3415 1.4124 1.7044 1.2099 0.7232 0.7222 2.5861 0.7861 0.7898 2.7746 2.4765 1.0969 2.1625 0.8009 0.7692 1.7037 1.0675 1.6020 0.9238 1.8110 3.2716 1.1052 1.0031 1.0436 0.9083 0.9401 0.9422 1.0065 0.9814 1.4352 2.7998 2.4217 1.2926 1.3068 2.2915 1.8922 5.3302 5.5122 1.3608 3.7236 1.4046 3.5204 1.3568 5.3516 1.2790 1.3249 1.3454 1.5355 2.9200 1.3719 1.6013 3.7389 9.9331 11.0478 11.4766 9.1961 9.2143 5.3885 5.4337 5.5762 5.6679 6.0407 5.8363 6.0045 6.1293 6.0739 6.2607 6.3087 6.3395 6.3613 6.3883 6.3905 6.5305 6.4886 6.4988 6.5283 6.5741 7.7096 0.5428 0.2058 0.6991 1.3199 0.2766 2.2302 0.4143 2.3116 2.7057 3.0803 6.3046 0.6287 17.6779 26.2949 1.1465 1.3229 18.6780 30.3944 6.1676 10.5793 11.2872 3.3527 25.4437 2.5948 13.6893 15.2881 31.1922 9.1841 32.8034 4.6736 4.7915 0.7028 25.6867 21.6344 36.2901 4.0851 14.7094 14.3388 0.7809 40.5423 0.3848 17.0435 13.5992 14.6207 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