Gaussian 09 GINC-KIMIK2100 CBGUSER 000161922 EM64L-G09RevD.01 5-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 376.2757999999997 0 1 AuxInfo=1/0/N:21,27,24,25,20,19,15,16,14,13,17,18,22,23,8,30,28,11,12,10,29,26,9,7,6,5,4,3,1,2/E:(3,4)(7,8)(11,12)(13,14)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,18.3,19.3,20.3,22.3,23.3/rA:58OOOOCCCCC3C3C3C3C3C3C3C3C3C3C3C3CC3C3C3C3C3C3CCCHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s1s5;s7;s6;s8s9;s5;s6;s9;s10;s11;s11;s12;s12;s13;s14s19;s1;s17;s18;s15;s16;s2s22s23;s24s25;s2;s3s28;s4s29;s5;s6;s7;s8;s8;s13;s14;s15;s16;s17;s18;s19;s20;s21;s21;s21;s22;s23;s24;s25;s27;s28;s28;s29;s30;s30;s3;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-19014.inp" -scrdir="/scratch/" chk=000161922.chk nprocshared=8 mem=21GB #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 000161922 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 16 16 16 16 12 12 12 12 12 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 1 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 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 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 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 R59 R60 R61 1 1 2 2 3 3 4 4 5 5 5 5 6 6 6 7 7 8 8 8 9 9 10 11 11 12 12 13 13 14 14 15 15 16 16 17 17 18 18 19 19 20 21 21 21 22 22 23 23 24 24 25 25 27 28 28 28 29 29 30 30 7 21 26 28 29 57 30 58 6 7 11 31 9 12 32 8 33 10 34 35 10 13 14 15 16 17 18 19 36 20 37 24 38 25 39 22 40 23 41 20 42 43 44 45 46 26 47 26 48 27 49 27 50 51 29 52 53 30 54 55 56 1.4265 1.4188 1.361 1.4268 1.4296 0.9725 1.4238 0.9724 1.5612 1.5392 1.5255 1.1006 1.5315 1.5296 1.097 1.5296 1.0984 1.5103 1.0938 1.0988 1.4095 1.4085 1.4054 1.3905 1.3907 1.3888 1.3887 1.395 1.0873 1.393 1.0876 1.3949 1.0864 1.3949 1.0826 1.3949 1.0859 1.3949 1.0861 1.3895 1.0861 1.0859 1.0945 1.0949 1.0936 1.395 1.0866 1.395 1.0859 1.3948 1.0861 1.3948 1.0861 1.0862 1.5244 1.0968 1.0977 1.523 1.0958 1.0944 1.0947 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 A105 A106 7 26 29 30 6 6 6 7 7 11 5 5 5 9 9 12 1 1 1 5 5 8 7 7 7 10 10 34 6 6 10 8 8 9 5 5 15 6 6 17 9 9 19 10 10 20 11 11 24 11 11 25 12 12 22 12 12 23 13 13 20 14 14 19 1 1 1 44 44 45 17 17 26 18 18 26 15 15 27 16 16 27 2 2 22 24 24 25 2 2 2 29 29 52 3 3 3 28 28 30 4 4 4 29 29 55 1 2 3 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 28 28 28 29 29 29 29 29 29 30 30 30 30 30 30 21 28 57 58 7 11 31 11 31 31 9 12 32 12 32 32 5 8 33 8 33 33 10 34 35 34 35 35 10 13 13 9 14 14 15 16 16 17 18 18 19 36 36 20 37 37 24 38 38 25 39 39 22 40 40 23 41 41 20 42 42 19 43 43 44 45 46 45 46 46 26 47 47 26 48 48 27 49 49 27 50 50 22 23 23 25 51 51 29 52 53 52 53 53 28 30 54 30 54 54 29 55 56 55 56 56 111.2877 117.0696 107.3542 107.4911 111.4087 113.8939 108.0084 111.2329 106.0248 105.7445 112.7848 109.7818 109.7109 113.0639 102.2404 108.9426 111.1209 109.085 108.4322 109.5324 109.5461 109.0895 112.8966 112.7707 108.2978 109.9923 106.6246 105.8056 121.7178 119.6901 118.5043 122.1879 118.1601 119.6436 119.7003 119.692 120.6078 119.5904 119.5294 120.8801 121.1665 120.6413 118.1921 120.8621 120.1964 118.9382 119.6923 120.9649 119.3427 119.6995 123.4975 116.7354 119.5631 121.39 119.0437 119.5623 121.566 118.8709 119.9484 119.9777 120.0739 119.7836 120.0746 120.1386 107.4653 112.5538 110.9495 107.6552 106.6937 111.2179 119.999 119.682 120.3188 120.0006 117.622 122.3593 120.0033 120.0031 119.9936 119.9913 120.0439 119.9614 119.9717 120.0335 119.9948 120.0058 120.004 119.99 109.8369 108.0036 111.4051 109.9315 107.8747 109.7892 108.7229 107.9729 106.5661 111.453 111.0403 110.8904 108.9462 108.775 107.0743 111.8629 111.155 108.8851 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 D154 D155 D156 D157 D158 21 21 21 7 7 7 28 28 26 26 26 57 57 57 58 58 58 7 7 7 11 11 11 31 31 31 6 6 6 11 11 11 31 31 31 6 6 7 7 31 31 5 5 12 12 32 32 5 5 9 9 32 32 1 1 1 5 5 5 33 33 33 7 7 34 34 35 35 6 6 13 13 6 6 10 10 8 8 9 9 5 5 16 16 5 5 15 15 6 6 18 18 6 6 17 17 9 9 36 36 10 10 37 37 11 11 38 38 11 11 39 39 12 12 40 40 12 12 41 41 13 13 42 42 17 17 47 47 18 18 48 48 15 15 49 49 16 16 50 50 2 2 2 52 52 52 53 53 53 3 3 3 28 28 28 54 54 54 1 1 1 1 1 1 2 2 2 2 2 3 3 3 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 28 28 28 28 28 28 28 28 28 29 29 29 29 29 29 29 29 29 7 7 7 21 21 21 26 26 28 28 28 29 29 29 30 30 30 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 11 11 11 11 11 11 9 9 9 9 9 9 12 12 12 12 12 12 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 10 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 24 24 24 24 25 25 25 25 22 22 22 22 23 23 23 23 20 20 20 20 26 26 26 26 26 26 26 26 27 27 27 27 27 27 27 27 29 29 29 29 29 29 29 29 29 30 30 30 30 30 30 30 30 30 5 8 33 44 45 46 22 23 29 52 53 28 30 54 29 55 56 9 12 32 9 12 32 9 12 32 1 8 33 1 8 33 1 8 33 15 16 15 16 15 16 10 13 10 13 10 13 17 18 17 18 17 18 10 34 35 10 34 35 10 34 35 9 14 9 14 9 14 8 14 8 14 19 36 19 36 20 37 20 37 24 38 24 38 25 39 25 39 22 40 22 40 23 41 23 41 20 42 20 42 19 43 19 43 27 49 27 49 27 50 27 50 26 47 26 47 26 48 26 48 14 43 14 43 2 23 2 23 2 22 2 22 25 51 25 51 24 51 24 51 3 30 54 3 30 54 3 30 54 4 55 56 4 55 56 4 55 56 179.1448 -59.9971 58.6942 -158.1402 -39.7843 85.57 150.0029 -30.0257 -151.9337 88.1788 -32.4691 57.4552 178.515 -62.3017 61.1345 -61.0426 -178.5612 42.149 169.2081 -71.102 168.9585 -63.9824 55.7075 -73.9066 53.1525 172.8424 58.1899 -62.4046 177.9797 -70.0593 169.3463 49.7306 175.4547 54.8602 -64.7555 149.9794 -30.0037 -83.1195 96.8973 31.5411 -148.4421 -11.6586 171.8003 -136.9565 46.5024 106.0812 -70.4599 116.7994 -63.2324 -116.2983 63.67 -3.3587 176.6096 -71.1841 54.2518 170.9911 50.6403 176.0762 -67.1844 170.536 -64.0281 52.7112 -20.8088 160.2442 -147.7324 33.3206 97.9929 -80.9541 0.8631 179.7949 177.4438 -3.6243 179.6245 -0.4547 2.9725 -177.1066 -178.9087 0.4228 2.1167 -178.5518 -179.9906 0.1069 -0.0075 -179.91 180.0 -3.089 0.017 176.928 179.99 0.6504 0.0222 -179.3174 -179.9717 -0.2937 -0.0038 179.6742 -0.7257 179.33 179.3516 -0.5927 0.173 179.5265 -179.1667 0.1867 -0.01 -179.9344 179.8941 -0.0303 -0.0089 179.3194 -177.1248 2.2035 -0.0203 -179.8673 179.3349 -0.5121 -0.0164 -178.5088 -179.7031 1.8046 -0.8759 179.771 179.0684 -0.2847 179.9716 0.0002 -0.1823 179.8463 -179.9531 0.0182 -1.5346 178.4368 0.0179 -179.8309 179.9424 0.0936 -0.0085 179.8404 -179.3374 0.5115 -61.3296 179.7726 55.6023 57.3769 -61.5209 174.3088 177.0692 58.1715 -65.9988 59.4565 179.7478 -58.299 178.8007 -60.908 61.0452 -56.9445 63.3468 -174.7 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 335 348 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 58 58 58 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= 27966 NPrTT= 142492 LenC2= 22233 LenP2D= 67232. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 356 RedAO= T EigKep= 4.67D-04 NBF= 356 NBsUse= 356 1.00D-06 EigRej= -1.00D+00 NBFU= 356 Using GEDIIS/GDIIS optimizer. local minimum Step number 14 out of a maximum of 335 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00153 0.00286 0.00374 0.00431 0.00474 0.00503 0.00586 0.00723 0.01075 0.01220 0.01287 0.01318 0.01427 0.01528 0.01584 0.01785 0.02004 0.02064 0.02080 0.02099 0.02111 0.02156 0.02157 0.02158 0.02160 0.02161 0.02162 0.02171 0.02174 0.02178 0.02179 0.02186 0.02197 0.02202 0.02207 0.02228 0.02234 0.02263 0.02352 0.02883 0.03923 0.04115 0.04409 0.04577 0.04826 0.05025 0.05058 0.05226 0.05477 0.05635 0.05799 0.05865 0.05963 0.06172 0.06842 0.07055 0.07232 0.09343 0.09589 0.10000 0.10626 0.10967 0.11433 0.11874 0.13457 0.13840 0.14974 0.15488 0.15877 0.15988 0.15996 0.15999 0.15999 0.16000 0.16000 0.16000 0.16000 0.16001 0.16003 0.16009 0.16023 0.16049 0.16058 0.16129 0.16424 0.16528 0.18782 0.19289 0.19675 0.20021 0.21513 0.22000 0.22002 0.22011 0.22052 0.22504 0.22697 0.22803 0.23512 0.23608 0.24071 0.24494 0.24803 0.25113 0.25342 0.26601 0.27118 0.27942 0.28847 0.29437 0.29697 0.30376 0.30446 0.30727 0.31074 0.33560 0.33734 0.33814 0.33890 0.33988 0.34033 0.34136 0.34153 0.34231 0.34250 0.34307 0.34367 0.34378 0.34670 0.35091 0.35171 0.35217 0.35229 0.35257 0.35264 0.35270 0.35275 0.35281 0.35291 0.35321 0.35403 0.36215 0.39065 0.39938 0.41236 0.41360 0.42125 0.42327 0.42374 0.42601 0.42694 0.43109 0.44096 0.44154 0.45815 0.45920 0.46485 0.46536 0.46652 0.46780 0.46969 0.47066 0.47273 0.47676 0.48895 0.52093 0.52888 0.53215 RFO step: Lambda=-4.89503781D-08. 1 2 3 0.00138093 0.00000259 0.00000000 0.00000231 0.00000002 0.00000002 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 R57 R58 R59 R60 R61 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 A105 A106 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 D154 D155 D156 D157 D158 2.78931 2.75991 2.66744 2.78241 2.76397 1.87752 2.76443 1.87223 2.96876 2.92847 2.88696 2.09694 2.90959 2.89373 2.09469 2.91043 2.10370 2.88063 2.09156 2.09789 2.68969 2.68260 2.67896 2.68007 2.68534 2.68012 2.67540 2.66362 2.07153 2.66413 2.07463 2.67074 2.07387 2.66955 2.06772 2.66071 2.07149 2.66921 2.07243 2.67272 2.07072 2.07078 2.08201 2.09919 2.09624 2.67155 2.06802 2.67559 2.06801 2.67095 2.07125 2.67304 2.07206 2.07121 2.90403 2.09596 2.09606 2.90125 2.10961 2.10447 2.08305 1.98770 2.06019 1.86922 1.90677 1.91280 1.97052 1.86984 1.98418 1.84274 1.87526 1.95420 1.92157 1.85647 1.97452 1.86491 1.88613 1.87567 1.94916 1.89673 1.91159 1.91181 1.91817 1.96002 1.92860 1.88505 1.91745 1.92372 1.84531 2.13493 2.07722 2.07007 2.11921 2.07938 2.08459 2.09092 2.12691 2.06530 2.10779 2.11715 2.05737 2.12281 2.07332 2.08705 2.11985 2.07553 2.08779 2.11468 2.08145 2.08701 2.10549 2.07605 2.10145 2.11968 2.08263 2.08082 2.12354 2.08356 2.07586 2.08784 2.09519 2.10015 2.08115 2.09936 2.10265 1.85110 1.94168 1.95804 1.90956 1.89881 1.90330 2.08810 2.11767 2.07742 2.08079 2.08569 2.11669 2.09473 2.09266 2.09579 2.10280 2.08880 2.09159 2.01775 2.16853 2.09687 2.08336 2.09926 2.10056 1.83096 1.91815 1.92285 1.92613 1.94815 1.91611 1.92102 1.88906 1.92043 1.94218 1.87916 1.91218 1.98674 1.92934 1.83038 1.90068 1.90908 1.90549 2.90623 -1.28007 0.83882 -3.01112 -0.93625 1.20123 -3.12383 0.02523 3.06216 0.99155 -1.12201 0.86671 2.99274 -1.20144 0.79759 -1.34806 2.88356 0.80415 3.01677 -1.22699 3.03517 -1.03540 1.00403 -1.18702 1.02560 3.06502 0.97208 -1.14848 3.02974 -1.25130 2.91132 0.80636 2.98065 0.86008 -1.24488 1.95246 -1.17779 -2.13765 1.01527 -0.10535 3.04757 -0.26334 2.92627 -2.44702 0.74259 1.76269 -1.33089 1.76294 -1.33249 -2.31905 0.86870 -0.25790 2.92985 -1.17090 0.97677 2.98745 0.90478 3.05244 -1.22006 3.00587 -1.12965 0.88103 -0.35655 2.78073 -2.51047 0.62682 1.74608 -1.39982 0.03413 -3.10314 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0.00001 0.00001 0.00000 0.00003 0.00005 -0.00001 0.00000 0.00000 -0.00002 -0.00001 0.00001 -0.00001 0.00003 -0.00003 0.00003 0.00001 0.00003 0.00000 0.00001 -0.00001 0.00003 0.00001 0.00000 0.00000 0.00006 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00002 0.00001 -0.00002 0.00001 0.00002 0.00001 0.00000 0.00000 0.00001 -0.00009 -0.00001 -0.00001 0.00000 0.00002 -0.00004 0.00004 0.00000 -0.00010 0.00010 0.00007 0.00004 -0.00022 0.00002 0.00014 0.00001 0.00003 0.00003 -0.00002 -0.00006 0.00001 0.00003 0.00000 0.00001 0.00003 0.00002 -0.00001 -0.00002 -0.00003 -0.00006 0.00000 0.00005 0.00001 -0.00004 0.00004 0.00002 -0.00002 0.00000 -0.00003 0.00002 0.00001 0.00003 -0.00007 0.00004 -0.00002 0.00003 -0.00001 0.00001 0.00002 -0.00003 -0.00001 0.00002 -0.00001 -0.00002 0.00002 0.00000 -0.00003 -0.00002 0.00005 0.00000 0.00004 -0.00004 0.00001 0.00003 -0.00004 -0.00001 -0.00003 0.00003 0.00000 -0.00001 0.00001 0.00000 -0.00002 -0.00004 -0.00003 0.00003 0.00006 0.00002 -0.00005 0.00002 0.00001 -0.00009 0.00008 0.00000 0.00001 -0.00001 0.00000 -0.00002 0.00001 -0.00001 0.00004 -0.00002 0.00001 -0.00002 0.00001 -0.00011 -0.00011 0.00007 0.00007 0.00000 0.00007 0.00016 0.00001 -0.00010 -0.00004 -0.00004 0.00000 0.00005 -0.00024 0.00023 0.00005 -0.00014 0.00006 0.00069 0.00070 0.00069 0.00221 0.00217 0.00220 -0.00162 -0.00176 0.00209 0.00212 0.00206 -0.00088 -0.00082 -0.00087 -0.00662 -0.00654 -0.00662 -0.00027 -0.00025 -0.00029 -0.00023 -0.00021 -0.00025 -0.00031 -0.00028 -0.00033 0.00006 0.00002 0.00008 0.00022 0.00018 0.00023 0.00010 0.00006 0.00012 -0.00068 -0.00052 -0.00070 -0.00054 -0.00059 -0.00044 0.00025 0.00032 0.00024 0.00031 0.00021 0.00028 -0.00019 -0.00015 -0.00016 -0.00012 -0.00011 -0.00007 0.00025 0.00022 0.00030 0.00027 0.00025 0.00033 0.00023 0.00020 0.00028 -0.00030 -0.00031 -0.00027 -0.00028 -0.00030 -0.00031 0.00006 0.00007 -0.00001 0.00000 -0.00005 -0.00004 0.00002 0.00003 -0.00001 -0.00003 -0.00002 -0.00004 0.00023 0.00032 0.00008 0.00017 -0.00026 -0.00025 -0.00011 -0.00010 0.00000 0.00006 -0.00004 0.00002 -0.00005 -0.00005 -0.00001 -0.00001 -0.00003 -0.00003 -0.00003 -0.00004 0.00001 -0.00001 0.00003 0.00001 0.00003 0.00000 -0.00006 -0.00009 0.00003 0.00001 0.00002 0.00000 0.00002 0.00002 -0.00004 -0.00004 0.00008 0.00017 0.00007 0.00016 0.00001 0.00003 0.00001 0.00004 -0.00008 0.00005 -0.00008 0.00005 0.00005 -0.00009 -0.00004 -0.00018 -0.00010 -0.00010 -0.00007 -0.00007 0.00007 0.00007 0.00010 0.00010 0.00106 0.00097 0.00102 0.00091 0.00081 0.00086 0.00105 0.00096 0.00101 -0.00073 -0.00097 -0.00095 -0.00055 -0.00078 -0.00077 -0.00062 -0.00086 -0.00084 2.78924 2.75997 2.66741 2.78250 2.76400 1.87752 2.76453 1.87222 2.96887 2.92835 2.88698 2.09694 2.90959 2.89374 2.09470 2.91043 2.10373 2.88068 2.09155 2.09790 2.68969 2.68259 2.67895 2.68008 2.68533 2.68016 2.67538 2.66365 2.07154 2.66416 2.07463 2.67075 2.07386 2.66958 2.06773 2.66071 2.07148 2.66926 2.07243 2.67272 2.07073 2.07079 2.08202 2.09919 2.09624 2.67157 2.06803 2.67557 2.06802 2.67096 2.07126 2.67304 2.07206 2.07121 2.90394 2.09595 2.09605 2.90125 2.10963 2.10443 2.08308 1.98770 2.06009 1.86932 1.90684 1.91283 1.97030 1.86986 1.98432 1.84275 1.87529 1.95423 1.92155 1.85641 1.97453 1.86494 1.88613 1.87567 1.94920 1.89675 1.91159 1.91179 1.91814 1.95996 1.92860 1.88511 1.91746 1.92368 1.84535 2.13495 2.07719 2.07007 2.11918 2.07940 2.08460 2.09094 2.12684 2.06535 2.10776 2.11718 2.05736 2.12281 2.07334 2.08702 2.11984 2.07555 2.08777 2.11466 2.08147 2.08701 2.10546 2.07603 2.10151 2.11968 2.08267 2.08078 2.12355 2.08359 2.07583 2.08784 2.09517 2.10018 2.08115 2.09935 2.10266 1.85110 1.94166 1.95800 1.90953 1.89884 1.90336 2.08812 2.11762 2.07744 2.08080 2.08560 2.11677 2.09473 2.09267 2.09578 2.10280 2.08878 2.09161 2.01774 2.16857 2.09685 2.08337 2.09924 2.10058 1.83085 1.91805 1.92292 1.92620 1.94815 1.91618 1.92119 1.88908 1.92033 1.94213 1.87912 1.91218 1.98679 1.92910 1.83061 1.90073 1.90894 1.90554 2.90691 -1.27937 0.83951 -3.00890 -0.93408 1.20343 -3.12546 0.02347 3.06425 0.99368 -1.11995 0.86584 2.99191 -1.20232 0.79096 -1.35460 2.87694 0.80388 3.01652 -1.22728 3.03494 -1.03560 1.00378 -1.18733 1.02531 3.06469 0.97214 -1.14846 3.02982 -1.25108 2.91150 0.80659 2.98075 0.86014 -1.24476 1.95179 -1.17832 -2.13835 1.01473 -0.10595 3.04714 -0.26309 2.92658 -2.44678 0.74290 1.76290 -1.33061 1.76275 -1.33264 -2.31921 0.86858 -0.25801 2.92978 -1.17065 0.97699 2.98775 0.90505 3.05269 -1.21974 3.00610 -1.12945 0.88131 -0.35686 2.78042 -2.51074 0.62654 1.74578 -1.40013 0.03420 -3.10307 3.12789 -0.00937 3.10364 -0.04319 0.00833 -3.13850 -3.13569 -0.00075 0.00168 3.13661 -3.13432 -0.00326 -0.00381 3.12724 3.13596 -0.02673 0.00569 3.12619 -3.09562 0.03517 0.00132 3.13211 3.09533 -0.06910 -0.00136 3.11741 0.00063 -3.13945 -3.13568 0.00742 0.00735 3.14061 -3.12754 0.00572 0.00070 3.13760 -3.13033 0.00658 -0.00450 3.13680 -3.12470 0.01661 0.00254 3.14086 -3.12826 0.01006 -0.00245 3.13369 -3.12132 0.01482 -0.00845 3.14149 3.13163 -0.00162 -3.14100 -0.00642 0.00380 3.13838 3.14030 0.00636 0.00426 -3.12968 0.00062 3.14027 -3.13628 0.00338 0.00127 -3.13838 -3.14003 0.00351 -1.01489 -3.10912 1.07842 1.05018 -1.04406 -3.13970 -3.09704 1.09191 -1.00373 1.22170 -2.90049 -0.81929 -2.94834 -0.78734 1.29386 -0.87237 1.28863 -2.91336 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000042 0.000007 0.006791 0.001380 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.998969e-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 R59 R60 R61 1 1 2 2 3 3 4 4 5 5 5 5 6 6 6 7 7 8 8 8 9 9 10 11 11 12 12 13 13 14 14 15 15 16 16 17 17 18 18 19 19 20 21 21 21 22 22 23 23 24 24 25 25 27 28 28 28 29 29 30 30 7 21 26 28 29 57 30 58 6 7 11 31 9 12 32 8 33 10 34 35 10 13 14 15 16 17 18 19 36 20 37 24 38 25 39 22 40 23 41 20 42 43 44 45 46 26 47 26 48 27 49 27 50 51 29 52 53 30 54 55 56 1.476 1.4605 1.4115 1.4724 1.4626 0.9935 1.4629 0.9907 1.571 1.5497 1.5277 1.1097 1.5397 1.5313 1.1085 1.5401 1.1132 1.5244 1.1068 1.1102 1.4233 1.4196 1.4176 1.4182 1.421 1.4183 1.4158 1.4095 1.0962 1.4098 1.0978 1.4133 1.0974 1.4127 1.0942 1.408 1.0962 1.4125 1.0967 1.4143 1.0958 1.0958 1.1018 1.1108 1.1093 1.4137 1.0943 1.4159 1.0943 1.4134 1.0961 1.4145 1.0965 1.096 1.5367 1.1091 1.1092 1.5353 1.1164 1.1136 1.1023 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 A105 A106 7 26 29 30 6 6 6 7 7 11 5 5 5 9 9 12 1 1 1 5 5 8 7 7 7 10 10 34 6 6 10 8 8 9 5 5 15 6 6 17 9 9 19 10 10 20 11 11 24 11 11 25 12 12 22 12 12 23 13 13 20 14 14 19 1 1 1 44 44 45 17 17 26 18 18 26 15 15 27 16 16 27 2 2 22 24 24 25 2 2 2 29 29 52 3 3 3 28 28 30 4 4 4 29 29 55 1 2 3 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 28 28 28 29 29 29 29 29 29 30 30 30 30 30 30 21 28 57 58 7 11 31 11 31 31 9 12 32 12 32 32 5 8 33 8 33 33 10 34 35 34 35 35 10 13 13 9 14 14 15 16 16 17 18 18 19 36 36 20 37 37 24 38 38 25 39 39 22 40 40 23 41 41 20 42 42 19 43 43 44 45 46 45 46 46 26 47 47 26 48 48 27 49 49 27 50 50 22 23 23 25 51 51 29 52 53 52 53 53 28 30 54 30 54 54 29 55 56 55 56 56 113.8868 118.04 107.0985 109.2499 109.5952 112.9026 107.134 113.6853 105.5811 107.4447 111.9673 110.0979 106.3677 113.1315 106.8513 108.0675 107.4677 111.6789 108.6746 109.5262 109.5385 109.9031 112.3008 110.5005 108.0056 109.8619 110.221 105.7283 122.3225 119.0157 118.6063 121.422 119.1396 119.438 119.8007 121.863 118.3332 120.7672 121.3036 117.8785 121.6279 118.7922 119.5792 121.4584 118.9191 119.6214 121.1622 119.2584 119.5766 120.6355 118.9489 120.4045 121.4489 119.326 119.2222 121.67 119.3791 118.9382 119.6246 120.0458 120.3295 119.2413 120.2842 120.4728 106.06 111.2503 112.1874 109.4096 108.7939 109.0511 119.6391 121.3335 119.0272 119.2204 119.5013 121.2774 120.0192 119.9003 120.0799 120.4814 119.6792 119.8394 115.6088 124.2478 120.142 119.3677 120.2788 120.3534 104.9065 109.9022 110.1713 110.359 111.6205 109.7848 110.0665 108.2355 110.0323 111.2785 107.6679 109.5601 113.8317 110.5432 104.873 108.9009 109.3824 109.1763 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 D154 D155 D156 D157 21 21 21 7 7 7 28 28 26 26 26 57 57 57 58 58 58 7 7 7 11 11 11 31 31 31 6 6 6 11 11 11 31 31 31 6 6 7 7 31 31 5 5 12 12 32 32 5 5 9 9 32 32 1 1 1 5 5 5 33 33 33 7 7 34 34 35 35 6 6 13 13 6 6 10 10 8 8 9 9 5 5 16 16 5 5 15 15 6 6 18 18 6 6 17 17 9 9 36 36 10 10 37 37 11 11 38 38 11 11 39 39 12 12 40 40 12 12 41 41 13 13 42 42 17 17 47 47 18 18 48 48 15 15 49 49 16 16 50 50 2 2 2 52 52 52 53 53 53 3 3 3 28 28 28 54 54 1 1 1 1 1 1 2 2 2 2 2 3 3 3 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 28 28 28 28 28 28 28 28 28 29 29 29 29 29 29 29 29 7 7 7 21 21 21 26 26 28 28 28 29 29 29 30 30 30 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 11 11 11 11 11 11 9 9 9 9 9 9 12 12 12 12 12 12 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 10 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 24 24 24 24 25 25 25 25 22 22 22 22 23 23 23 23 20 20 20 20 26 26 26 26 26 26 26 26 27 27 27 27 27 27 27 27 29 29 29 29 29 29 29 29 29 30 30 30 30 30 30 30 30 5 8 33 44 45 46 22 23 29 52 53 28 30 54 29 55 56 9 12 32 9 12 32 9 12 32 1 8 33 1 8 33 1 8 33 15 16 15 16 15 16 10 13 10 13 10 13 17 18 17 18 17 18 10 34 35 10 34 35 10 34 35 9 14 9 14 9 14 8 14 8 14 19 36 19 36 20 37 20 37 24 38 24 38 25 39 25 39 22 40 22 40 23 41 23 41 20 42 20 42 19 43 19 43 27 49 27 49 27 50 27 50 26 47 26 47 26 48 26 48 14 43 14 43 2 23 2 23 2 22 2 22 25 51 25 51 24 51 24 51 3 30 54 3 30 54 3 30 54 4 55 56 4 55 56 4 55 166.5145 -73.3426 48.0607 -172.5243 -53.643 68.8252 -178.9825 1.4456 175.4488 56.8118 -64.2866 49.6591 171.4711 -68.8377 45.6983 -77.2379 165.2158 46.0743 172.8481 -70.3014 173.9024 -59.3238 57.5267 -68.0114 58.7623 175.6129 55.6963 -65.8031 173.5915 -71.6943 166.8063 46.2008 170.7784 49.279 -71.3265 111.8679 -67.4827 -122.4785 58.1709 -6.0363 174.6131 -15.0882 167.6627 -140.2039 42.547 100.9948 -76.2544 101.009 -76.3463 -132.8719 49.7728 -14.7766 167.8681 -67.0874 55.9646 171.1681 51.84 174.892 -69.9045 172.2235 -64.7244 50.479 -20.4291 159.3242 -143.8394 35.9139 100.0431 -80.2036 1.9555 -177.7971 179.2155 -0.5371 177.8281 -2.4724 0.4759 -179.8246 -179.661 -0.0414 0.0973 179.7168 -179.5963 -0.2052 -0.2229 179.1682 179.6921 -1.517 0.3324 179.1233 -177.366 2.0117 0.0777 179.4554 177.3522 -3.956 -0.077 178.6147 0.0378 -179.8757 -179.6594 0.4271 0.4202 179.9444 -179.1968 0.3274 0.0384 179.7716 -179.3509 0.3824 -0.26 179.7248 -179.0332 0.9516 0.1445 179.9567 -179.2339 0.5784 -0.145 179.5374 -178.8423 0.8401 -0.4846 179.9921 179.4287 -0.0946 -179.9612 -0.3704 0.2222 179.813 179.9233 0.3697 0.2467 -179.3069 0.0415 179.9302 -179.6913 0.1975 0.0687 -179.82 -179.9161 0.1952 -58.2095 -178.195 61.7305 60.1188 -59.8667 -179.9411 -177.5073 62.5072 -57.5673 70.0402 -166.1301 -46.8872 -168.8959 -45.0661 74.1768 -49.9474 73.8824 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 376.2757999999997 AuxInfo=1/0/N:21,27,24,25,20,19,15,16,14,13,17,18,22,23,8,30,28,11,12,10,29,26,9,7,6,5,4,3,1,2/E:(3,4)(7,8)(11,12)(13,14)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,18.3,19.3,20.3,22.3,23.3/rA:58OOOOCCCCC3C3C3C3C3C3C3C3C3C3C3C3CC3C3C3C3C3C3CCCHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s1s5;s7;s6;s8s9;s5;s6;s9;s10;s11;s11;s12;s12;s13;s14s19;s1;s17;s18;s15;s16;s2s22s23;s24s25;s2;s3s28;s4s29;s5;s6;s7;s8;s8;s13;s14;s15;s16;s17;s18;s19;s20;s21;s21;s21;s22;s23;s24;s25;s27;s28;s28;s29;s30;s30;s3;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2191841 0.0795127 0.0626577 -9.95585 -9.95523 -9.94829 -9.94470 -9.93029 -9.90852 -9.90711 -9.90595 -9.90555 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AuxInfo=1/0/N:21,27,24,25,20,19,15,16,14,13,17,18,22,23,8,30,28,11,12,10,29,26,9,7,6,5,4,3,1,2/E:(3,4)(7,8)(11,12)(13,14)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,18.3,19.3,20.3,22.3,23.3/rA:58OOOOCCCCC3C3C3C3C3C3C3C3C3C3C3C3CC3C3C3C3C3C3CCCHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s1s5;s7;s6;s8s9;s5;s6;s9;s10;s11;s11;s12;s12;s13;s14s19;s1;s17;s18;s15;s16;s2s22s23;s24s25;s2;s3s28;s4s29;s5;s6;s7;s8;s8;s13;s14;s15;s16;s17;s18;s19;s20;s21;s21;s21;s22;s23;s24;s25;s27;s28;s28;s29;s30;s30;s3;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2248662 0.0772184 0.0614233 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= 336 336 336 336 336 MxSgAt= 58 MxSgA2= 58. 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 58 58 58 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 58 58 58 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 58 58 58 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 58 58 58 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 58 58 58 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 58 58 58 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 58 58 58 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 58 58 58 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 58 58 58 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 58 58 58 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 58 58 58 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 58 58 58 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 58 58 58 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= 27966 NPrTT= 142492 LenC2= 22128 LenP2D= 66770. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 356 RedAO= T EigKep= 5.34D-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= 332 334 334 334 334 MxSgAt= 58 MxSgA2= 58. 1 Closed 1 0 1 -1306.19341471128 -1306.33038487578 -0.136970164501 -1306.63104797377 -0.300663097988 -1306.65940837101 -0.028360397242 -1306.67259301599 -0.013184644982 -1306.67644550732 -0.003852491327 -1306.67650509903 -0.000059591712 -1306.67652479273 -0.000019693694 -1306.67672165020 -0.000196857478 -1306.67672191322 -0.000000263019 -1306.67672232622 -0.000000412994 -1306.67672259322 -0.000000267006 -1306.67672262591 -0.000000032684 -1306.67672262676 -0.000000000852 -1306.67672262696 -0.000000000203 -1306.67672262691 0.000000000055 -1306.67672263 16 1.302030548586e+03 -8.689521745298e+03 3.259214659885e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=2042232157. IVT= 403858 IEndB= 403858 NGot= 2818572288 MDV= 799089600 LenX= 799089600 LenY= 798962423 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 63546 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.73721772e+00 -9.32523267e-01 -1.43693693e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 8 8 8 8 6 6 6 6 6 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 1 0.012579825 0.015636598 0.022910953 0.024960214 0.016555891 0.027125001 0.021688145 0.014355130 -0.009727174 0.028111987 0.001059430 -0.008852448 -0.002317066 0.002270385 0.006562817 -0.002463110 -0.003053803 -0.004295675 0.008030521 -0.013821240 -0.014717662 0.014217306 -0.001814274 -0.010739991 0.001217655 0.005080445 -0.002163337 -0.004798453 -0.000413129 -0.002954848 0.001437069 -0.033452816 0.003451097 -0.038252176 -0.009348135 0.003402152 0.004493297 0.003322614 0.001663548 -0.003708267 -0.000296043 -0.000622622 -0.000481641 0.005269479 -0.008403192 -0.002640482 0.010812353 0.013086595 0.009736515 0.003765979 0.006139260 0.008833083 -0.000340761 -0.006766690 0.009100634 -0.002821461 0.009500388 -0.006093127 -0.013041348 -0.005694884 -0.018692148 -0.000572720 0.015665125 0.005189457 0.007372884 0.014181387 -0.008068203 -0.006266390 -0.016164426 -0.001134076 0.007623247 -0.009425943 -0.000449297 0.004192962 0.008366019 -0.014807652 -0.003488248 -0.004658249 0.001270564 0.013885591 0.002950002 0.012064306 -0.016272050 -0.010605998 -0.014017259 0.004252781 -0.008909406 -0.005894379 0.002955225 0.000466297 0.000838230 -0.004450103 -0.004961082 -0.001966952 0.007935490 0.004592856 -0.002608395 0.007173721 -0.008151476 -0.005834597 -0.000485906 -0.000373494 0.000097049 0.002564942 -0.009138942 0.005014450 0.004984551 0.001950326 -0.005733179 -0.000221497 -0.004169003 0.000280708 -0.004157362 -0.006409249 0.000197357 -0.008494970 0.001476428 -0.004636713 0.000710226 0.004060165 -0.004610898 -0.002950875 -0.003849521 0.003521324 -0.004152952 0.004049994 -0.001316835 -0.006899519 -0.000946346 -0.002329499 0.003574719 0.005444814 -0.003903331 0.001421649 -0.009722908 -0.003953976 -0.009842734 -0.003720206 0.005416553 0.002121690 0.003046525 0.005950242 -0.000236335 -0.003181817 0.000014196 0.004727567 -0.005071518 0.000549946 0.002394043 0.006382146 0.000658905 0.006823295 0.001034861 0.004100024 -0.000157632 -0.008569656 -0.007264960 -0.006149774 -0.001801302 -0.004989272 -0.012922719 0.009155213 -0.012034069 -0.008610975 -0.002432811 0.000806790 0.003997083 -0.003477830 -0.009433260 0.012637449 0.007945561 0.004056919 -0.004741647 0.016070177 0.038252176 0.009099973 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1306.71396126143 -1306.71397111076 -0.000009849333 -1306.71397114182 -0.000000031054 -1306.71397117019 -0.000000028376 -1306.71397118580 -0.000000015606 -1306.71397118708 -0.000000001277 -1306.71397118716 -0.000000000083 -1306.71397118717 -0.000000000008 -1306.71397119 8 1.300121119087e+03 -8.632367384812e+03 3.231912362848e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=2042232157. IVT= 403858 IEndB= 403858 NGot= 2818572288 MDV= 799089600 LenX= 799089600 LenY= 798962423 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 63546 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 350 351 352 353 354 355 356 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V 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 -18.801374 -18.764072 -18.756728 -18.756102 -9.967153 -9.965448 -9.963688 -9.954614 -9.948505 -9.939265 -9.912237 -9.911498 -9.911349 -9.909691 -9.909334 -9.908253 -9.907073 -9.906115 -9.905123 -9.904386 -9.904062 -9.901571 -9.900132 -9.900128 -9.899759 -9.899716 -9.899197 -9.897882 -9.896375 -9.892364 -0.977212 -0.933886 -0.933824 -0.918004 -0.792576 -0.775525 -0.770714 -0.740345 -0.720912 -0.705819 -0.688364 -0.679631 -0.668719 -0.666151 -0.658858 -0.639879 -0.622231 -0.616184 -0.577638 -0.562571 -0.550492 -0.546223 -0.540144 -0.538082 -0.521372 -0.518946 -0.491205 -0.487657 -0.474378 -0.459835 -0.454039 -0.446447 -0.439850 -0.433119 -0.426099 -0.420418 -0.413263 -0.410541 -0.400825 -0.398911 -0.396920 -0.391205 -0.386913 -0.380685 -0.377823 -0.372833 -0.372285 -0.367526 -0.363583 -0.359343 -0.356308 -0.351278 -0.346048 -0.339767 -0.335061 -0.323764 -0.319789 -0.316427 -0.306780 -0.304352 -0.299506 -0.293219 -0.291233 -0.287826 -0.286598 -0.281316 -0.270900 -0.268151 -0.259316 -0.229024 -0.224292 -0.219746 -0.217326 -0.213242 -0.212778 -0.211921 -0.206166 -0.192539 -0.043636 -0.036761 -0.032448 -0.029703 -0.028915 -0.025257 0.025843 0.044618 0.047939 0.066137 0.077229 0.082430 0.089305 0.091881 0.092714 0.094523 0.099571 0.101908 0.107743 0.110646 0.115009 0.116609 0.120226 0.127000 0.132499 0.135756 0.138121 0.139874 0.141202 0.144949 0.148041 0.151289 0.152652 0.154208 0.155780 0.162983 0.167468 0.169705 0.178021 0.180121 0.186412 0.188682 0.189961 0.194296 0.197065 0.202690 0.204131 0.210601 0.214426 0.220919 0.223407 0.225159 0.229752 0.235958 0.237906 0.246156 0.249733 0.255885 0.261165 0.268271 0.271994 0.280752 0.282308 0.287123 0.288189 0.293833 0.296299 0.300430 0.307308 0.309964 0.311600 0.319545 0.325709 0.327574 0.328669 0.333482 0.339934 0.342818 0.343471 0.348033 0.348723 0.355631 0.360327 0.364034 0.364725 0.367486 0.371132 0.375497 0.377872 0.379145 0.387236 0.392593 0.393535 0.397717 0.400304 0.406094 0.407325 0.410320 0.417720 0.427356 0.427586 0.429002 0.433067 0.435500 0.437602 0.444241 0.453168 0.455971 0.456777 0.468630 0.471533 0.478005 0.485914 0.494192 0.500037 0.501093 0.508499 0.518014 0.536589 0.541332 0.552558 0.560709 0.564371 0.573677 0.582795 0.595715 0.598798 0.604808 0.611836 0.621629 0.626109 0.632442 0.635050 0.640432 0.643157 0.648188 0.656988 0.670592 0.676918 0.689653 0.703815 0.707209 0.722144 0.733918 0.749561 0.754786 0.770907 0.775851 0.785581 0.788910 0.793578 0.812738 0.824776 0.835658 0.844309 0.853104 0.870508 0.872420 0.880556 0.910692 0.913152 0.915419 0.917023 0.925226 0.933550 0.939624 0.948616 0.961759 0.963817 0.965194 0.979795 0.987546 0.991332 1.001449 1.013096 1.014471 1.024645 1.031204 1.051208 1.051495 1.054853 1.067945 1.073862 1.076029 1.087808 1.094224 1.109728 1.120688 1.125207 1.131843 1.132610 1.144680 1.158488 1.167205 1.190463 1.201604 1.204351 1.222489 1.233818 1.254160 1.273998 1.278775 1.290260 1.322369 1.337897 1.342259 1.397426 1.423757 1.457059 1.475601 1.495207 1.504254 1.533140 1.601891 1.632818 1.710627 1.769665 1.806786 22.289928 22.363245 22.415406 22.454088 22.505316 22.541254 22.553283 22.562136 22.567428 22.575310 22.582742 22.590646 22.601352 22.616931 22.648678 22.664876 22.676818 22.694023 22.699285 22.723881 22.735350 22.741262 22.770130 22.786808 22.798804 22.804565 41.476623 41.517991 41.546663 41.560140 29.116236 29.117994 29.118779 29.118502 15.956877 15.957861 15.958749 15.959199 15.959129 15.958678 15.955865 15.955905 15.954317 15.954299 15.953855 15.954147 15.954529 15.953947 15.955215 15.954024 15.954536 15.955622 15.955512 15.955725 15.954370 15.956030 15.955844 15.954604 15.953959 15.953969 2.490300 2.456933 2.475055 2.626916 1.449135 1.527566 1.484407 1.493759 1.639455 1.566039 1.584795 1.601718 1.680296 1.606357 1.659365 1.639221 1.631663 1.658834 1.541573 1.488476 1.541363 1.512612 1.457179 1.451647 1.492915 1.488333 1.358802 1.489412 1.388675 1.058154 1.169501 1.266756 1.276007 1.506928 1.350240 1.315939 1.288989 1.453352 1.309085 1.276173 1.266451 1.385044 1.341472 1.358775 1.254998 1.437798 1.267077 1.173838 1.205153 1.299894 1.312055 1.391035 1.299962 1.318786 1.205795 1.366632 1.636229 1.157266 1.345141 1.175166 1.430428 2.136821 1.691148 1.504880 1.604367 1.508605 1.661276 2.076142 1.915486 1.137475 2.198285 1.166831 1.219506 2.253136 1.257969 1.273493 2.123017 1.630923 1.335735 1.380079 1.418186 1.533517 1.409433 1.546491 2.094044 1.490121 1.760536 1.620796 1.270546 1.456403 1.483258 1.258227 1.240945 1.581560 1.265420 1.602902 1.337023 1.274134 1.457398 1.375772 1.287772 1.421871 1.167712 1.193859 1.226965 1.215077 1.335486 1.285975 1.299583 1.489720 1.515100 1.654733 1.552703 1.354733 1.439908 1.471156 1.407948 1.456336 1.332572 1.673250 1.508415 1.545357 1.350826 1.392910 1.517776 1.552816 1.484111 1.508944 1.377432 1.443212 1.439663 1.245866 1.747852 1.405855 1.385373 1.351155 1.323239 1.310566 1.361605 1.539690 1.720396 1.605933 1.445251 1.508641 1.567286 1.511423 1.668507 1.452341 1.587619 1.487075 1.524287 1.683652 1.633206 1.720624 1.730265 1.617394 1.980907 1.492610 1.791095 1.759894 1.627540 1.647559 1.534950 1.685259 1.690657 2.032087 2.032388 1.655722 2.068216 1.791608 1.964883 2.030380 1.923961 1.938575 1.847280 1.854992 1.902544 1.937210 2.137456 1.756006 1.949872 2.154253 1.976675 2.100313 2.028520 1.930131 2.057170 1.934517 2.024275 1.930689 1.916109 2.002072 2.025188 2.059755 2.152683 1.944642 2.070562 2.105566 2.110593 1.927166 2.021623 2.046360 1.861825 2.379773 1.958210 2.318009 2.361935 2.162306 3.280416 2.343936 2.695320 2.971748 2.293319 2.279171 2.229616 2.257154 2.177116 2.158819 2.252339 2.430056 2.672981 2.546701 2.421366 2.343095 2.273170 2.511140 2.464132 2.495539 2.598468 2.881120 2.237852 2.738036 2.715476 2.549291 2.893497 2.903974 2.810803 2.910995 2.824232 2.813339 2.918176 2.928969 2.919926 2.816951 2.790304 2.762618 2.843751 2.930310 2.871669 2.832957 2.916228 2.858079 2.921392 2.929851 2.522527 2.728963 2.910735 3.004250 2.944054 2.918570 2.819014 2.637571 2.879747 2.835248 2.773896 2.883244 2.658087 2.723561 2.738726 2.808700 2.649047 2.791289 2.689323 2.792810 2.936066 2.655347 2.728376 3.110209 2.956337 2.967717 3.047008 2.845271 2.951102 2.836013 2.875003 2.969210 3.026457 3.082704 2.982993 3.027282 2.971836 3.335335 4.506969 5.012844 5.118106 5.372730 57.410112 57.405862 57.406143 57.411418 57.398473 57.407871 57.404986 57.398378 57.406931 57.407614 57.408423 57.403859 57.405827 57.379066 57.405602 57.397886 57.392272 57.398446 57.399856 57.397336 57.400674 57.400081 57.390917 57.382663 57.383847 57.385231 105.853942 105.847826 105.845643 105.841313 1.300121119086D+03 PT14996.200S Tue Sep 5 08:25:35 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 350 351 352 353 354 355 356 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|57 H 1S|2S|58 H 1S|2S 1.13226 0.85947 0.93618 0.90620 1.00316 1.34001 1.11308 0.17289 0.45843 0.31728 1.13215 0.85954 0.93122 0.88659 1.02124 1.21331 1.25579 0.19971 0.38681 0.38375 1.13230 0.85951 0.94329 0.90879 1.20489 0.98778 1.27087 0.42769 0.22119 0.46604 1.13230 0.85951 0.94782 0.89222 1.07552 1.32277 1.06296 0.35441 0.48221 0.26132 1.17426 0.81383 0.71549 0.70194 0.86901 0.87517 0.90157 0.05298 0.04940 0.18009 1.17423 0.81380 0.71321 0.71079 0.87152 0.86690 0.91863 0.07687 0.08638 0.22127 1.17440 0.81390 0.73785 0.59541 0.87344 0.91749 0.77491 0.06752 0.09677 0.05034 1.17418 0.81405 0.72042 0.68683 0.91756 0.88495 0.90879 0.22673 0.11008 0.21098 1.17435 0.81372 0.75009 0.43424 0.86142 0.90176 0.83411 0.01926 -0.09702 0.02803 1.17434 0.81376 0.75194 0.42029 0.85284 0.92385 0.82736 0.01253 -0.13007 0.05741 1.17435 0.81377 0.75618 0.38945 0.77024 0.90646 0.93128 0.18848 -0.16179 -0.30183 1.17432 0.81383 0.75227 0.38397 0.89763 0.80610 0.91455 -0.15865 0.12730 -0.35135 1.17433 0.81396 0.75169 0.54161 0.86600 0.92770 0.84362 0.22262 0.01225 0.24000 1.17433 0.81397 0.75040 0.54337 0.86803 0.92834 0.84256 0.23474 0.04856 0.21656 1.17432 0.81399 0.75069 0.53496 0.77667 0.93168 0.93788 0.25559 0.06629 0.21088 1.17432 0.81391 0.75418 0.52718 0.76566 0.93838 0.93989 0.22653 0.06208 0.15604 1.17434 0.81398 0.75221 0.54492 0.92563 0.79095 0.92408 0.11793 0.21463 0.19270 1.17431 0.81391 0.74772 0.55712 0.92563 0.79422 0.92567 0.08827 0.21898 0.17668 1.17436 0.81409 0.75350 0.51425 0.85793 0.93318 0.84152 0.13786 0.05979 0.17078 1.17436 0.81410 0.75374 0.52134 0.85463 0.94311 0.83470 0.09481 0.14654 0.12168 1.17428 0.81429 0.74944 0.65454 0.74772 0.95364 0.96889 0.07302 0.18449 0.22027 1.17430 0.81405 0.74682 0.54326 0.92908 0.81306 0.90882 0.08415 0.24636 0.14545 1.17427 0.81403 0.74577 0.54297 0.93322 0.81980 0.90951 0.05604 0.25442 0.14737 1.17437 0.81410 0.75461 0.51359 0.75875 0.93266 0.93488 0.24228 0.06035 0.06174 1.17437 0.81406 0.75408 0.51991 0.75614 0.93038 0.94068 0.25152 0.00049 0.13129 1.17436 0.81397 0.77546 0.26810 0.77761 0.84208 0.95614 -0.02732 0.16357 -0.09247 1.17437 0.81412 0.75477 0.52160 0.76434 0.94319 0.91990 0.24183 0.14202 -0.02575 1.17432 0.81413 0.74527 0.61015 0.86532 0.88850 0.87472 0.05920 0.16978 0.12537 1.17438 0.81400 0.74676 0.52814 0.87156 0.76856 0.93878 0.09669 0.00240 0.18750 1.17432 0.81420 0.74511 0.58790 0.75136 0.94892 0.92434 0.05375 0.18657 0.15633 0.51995 0.23296 0.51790 0.22125 0.52477 0.24162 0.51935 0.23519 0.51503 0.25405 0.52081 0.22992 0.52187 0.24054 0.52200 0.24108 0.52385 0.24741 0.52124 0.23583 0.52106 0.23888 0.52121 0.24898 0.52141 0.24829 0.51834 0.24261 0.51926 0.27880 0.52018 0.26091 0.51684 0.23389 0.52091 0.23062 0.52139 0.25131 0.52178 0.24994 0.52090 0.24897 0.51724 0.25281 0.51709 0.28215 0.52175 0.27474 0.52121 0.29543 0.51648 0.25173 0.49361 0.14766 0.50071 0.16740 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 57 58 O O O O C C C C C 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 H -0.238958 -0.270118 -0.422344 -0.391043 -0.333739 -0.453605 -0.102031 -0.654576 0.280043 0.295757 0.533411 0.640015 -0.393792 -0.420858 -0.452946 -0.358171 -0.451367 -0.422506 -0.257277 -0.259004 -0.540587 -0.405351 -0.397383 -0.247332 -0.272912 0.348503 -0.250401 -0.326755 -0.128767 -0.342809 0.247087 0.260843 0.233617 0.245458 0.230919 0.249265 0.237597 0.236927 0.228739 0.242930 0.240063 0.229813 0.230301 0.239046 0.201947 0.218908 0.249268 0.248475 0.227300 0.228279 0.230130 0.229942 0.200760 0.203513 0.183360 0.231786 0.358737 0.331893 0.00000 -9.96545 -9.96369 -9.95461 -9.94850 -9.93926 -9.91224 -9.91150 -9.91135 -9.90969 -9.90933 -9.90825 -9.90707 -9.90612 -9.90512 -9.90439 -9.90406 -9.90157 -9.90013 -9.90013 -9.89976 -9.89972 -9.89920 -9.89788 -9.89637 -9.89236 -0.97721 -0.93389 -0.93382 -0.91800 -0.79258 -0.77552 -0.77071 -0.74034 -0.72091 -0.70582 -0.68836 -0.67963 -0.66872 -0.66615 -0.65886 -0.63988 -0.62223 -0.61618 -0.57764 -0.56257 -0.55049 -0.54622 -0.54014 -0.53808 -0.52137 -0.51895 -0.49121 -0.48766 -0.47438 -0.45984 -0.45404 -0.44645 -0.43985 -0.43312 -0.42610 -0.42042 -0.41326 -0.41054 -0.40083 -0.39891 -0.39692 -0.39120 -0.38691 -0.38069 -0.37782 -0.37283 -0.37229 -0.36753 -0.36358 -0.35934 -0.35631 -0.35128 -0.34605 -0.33977 -0.33506 -0.32376 -0.31979 -0.31643 -0.30678 -0.30435 -0.29951 -0.29322 -0.29123 -0.28783 -0.28660 -0.28132 -0.27090 -0.26815 -0.25932 -0.22902 -0.22429 -0.21975 -0.21733 -0.21324 -0.21278 -0.21192 -0.20617 -0.19254 -0.04364 -0.03676 -0.03245 -0.02970 -0.02891 -0.02526 0.02584 0.04462 0.04794 0.06614 0.07723 0.08243 0.08930 0.09188 0.09271 0.09452 0.09957 0.10191 0.10774 0.11065 0.11501 0.11661 0.12023 0.12700 0.13250 0.13576 0.13812 0.13987 0.14120 0.14495 0.14804 0.15129 0.15265 0.15421 0.15578 0.16298 0.16747 0.16971 0.17802 0.18012 0.18641 0.18868 0.18996 0.19430 0.19707 0.20269 0.20413 0.21060 0.21443 0.22092 0.22341 0.22516 0.22975 0.23596 0.23791 0.24616 0.24973 0.25588 0.26116 0.26827 0.27199 0.28075 0.28231 0.28712 0.28819 0.29383 0.29630 0.30043 0.30731 0.30996 0.31160 0.31955 0.32571 0.32757 0.32867 0.33348 0.33993 0.34282 0.34347 0.34803 0.34872 0.35563 0.36033 0.36403 0.36473 0.36749 0.37113 0.37550 0.37787 0.37914 0.38724 0.39259 0.39354 0.39772 0.40030 0.40609 0.40733 0.41032 0.41772 0.42736 0.42759 0.42900 0.43307 0.43550 0.43760 0.44424 0.45317 0.45597 0.45678 0.46863 0.47153 0.47801 0.48591 0.49419 0.50004 0.50109 0.50850 0.51801 0.53659 0.54133 0.55256 0.56071 0.56437 0.57368 0.58279 0.59571 0.59880 0.60481 0.61184 0.62163 0.62611 0.63244 0.63505 0.64043 0.64316 0.64819 0.65699 0.67059 0.67692 0.68965 0.70382 0.70721 0.72214 0.73392 0.74956 0.75479 0.77091 0.77585 0.78558 0.78891 0.79358 0.81274 0.82478 0.83566 0.84431 0.85310 0.87051 0.87242 0.88056 0.91069 0.91315 0.91542 0.91702 0.92523 0.93355 0.93962 0.94862 0.96176 0.96382 0.96519 0.97979 0.98755 0.99133 1.00145 1.01310 1.01447 1.02464 1.03120 1.05121 1.05150 1.05485 1.06795 1.07386 1.07603 1.08781 1.09422 1.10973 1.12069 1.12521 1.13184 1.13261 1.14468 1.15849 1.16720 1.19046 1.20160 1.20435 1.22249 1.23382 1.25416 1.27400 1.27877 1.29026 1.32237 1.33790 1.34226 1.39743 1.42376 1.45706 1.47560 1.49521 1.50425 1.53314 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-0.502965 -0.393141 -0.366294 -0.225929 -0.241677 0.355244 -0.249679 -0.311146 -0.114413 -0.299137 0.237943 0.272872 0.219958 0.225895 0.228931 0.250403 0.230231 0.226110 0.277121 0.241413 0.245535 0.226333 0.225857 0.233885 0.203356 0.208064 0.245939 0.242439 0.222476 0.221170 0.225387 0.222998 0.204976 0.193636 0.169071 0.235136 0.359150 0.330940 0.00000 -1.77331287e+00 -9.81929904e-01 -1.14178114e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -4.5073 -2.4958 -0.2902 5.1603 -194.3639 -173.8479 -169.5458 -18.4355 14.5930 6.3518 -15.1114 5.4047 9.7067 -18.4355 14.5930 6.3518 -506.6193 24.0404 5.5571 -21.9119 -160.1579 110.8241 -0.4049 23.1513 18.6297 -10.2378 -18765.8894 -5180.5991 -970.8950 -1798.1076 1493.1111 -509.0894 -20.9457 144.3331 -21.5078 -3729.1449 -2725.8853 -1099.2759 177.0196 70.1169 -210.2743 0 -1306.7139712 5.274E-9 1.407E-5 -11.2349282,4.018233,7.2166952,-13.7063207,10.8495739,4.7224276 C01 [X(C26H28O4)] -1.7733129 -0.9819299 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-0.000000217 -0.000006246 -0.000008608 -0.000009080 0.000048873 -0.000008771 -0.000011371 -0.000003784 -0.000017774 -0.000002430 -0.000016318 -0.000004065 -0.000002512 -0.000001084 0.000003340 0.000010104 -0.000002259 -0.000006471 -0.000000891 -0.000004622 -0.000000745 0.000000810 0.000004867 -0.000000232 -0.000004649 0.000006586 0.000002239 0.000003699 0.000004256 0.000000643 -0.000002484 0.000003379 -0.000001696 -0.000002246 -0.000003555 -0.000001289 -0.000014346 -0.000001200 -0.000002773 0.000008367 -0.000000838 0.000000043 -0.000003766 -0.000001695 0.000001650 0.000002191 0.000006473 -0.000000107 -0.000000938 0.000004836 0.000001517 -0.000000504 -0.000002475 -0.000003238 0.000000491 -0.000006911 -0.000007561 -0.000005390 -0.000002112 0.000000065 0.000002310 -0.000000211 -0.000002337 -0.000000512 -0.000002160 -0.000000658 -0.000000821 -0.000004704 -0.000004432 0.000002943 -0.000005429 0.000001667 0.000000690 -0.000004454 0.000001947 -0.000003378 -0.000009886 -0.000004730 -0.000004237 -0.000006790 0.000002051 0.000000550 -0.000000069 0.000007276 0.000000200 0.000000139 -0.000009888 0.000010480 0.000009014 -0.000010434 0.000008789 -0.000003517 -0.000003114 0.000025028 0.000016896 376.2757999999997 AuxInfo=1/0/N:21,27,24,25,20,19,15,16,14,13,17,18,22,23,8,30,28,11,12,10,29,26,9,7,6,5,4,3,1,2/E:(3,4)(7,8)(11,12)(13,14)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,18.3,19.3,20.3,22.3,23.3/rA:58OOOOCCCCC3C3C3C3C3C3C3C3C3C3C3C3CC3C3C3C3C3C3CCCHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s1s5;s7;s6;s8s9;s5;s6;s9;s10;s11;s11;s12;s12;s13;s14s19;s1;s17;s18;s15;s16;s2s22s23;s24s25;s2;s3s28;s4s29;s5;s6;s7;s8;s8;s13;s14;s15;s16;s17;s18;s19;s20;s21;s21;s21;s22;s23;s24;s25;s27;s28;s28;s29;s30;s30;s3;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2122 CBGUSER 000161922 EM64L-G09RevD.01 5-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 168 C1[X(C26H28O4)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 376.2757999999997 0 1 AuxInfo=1/0/N:21,27,24,25,20,19,15,16,14,13,17,18,22,23,8,30,28,11,12,10,29,26,9,7,6,5,4,3,1,2/E:(3,4)(7,8)(11,12)(13,14)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,18.3,19.3,20.3,22.3,23.3/rA:58OOOOCCCCC3C3C3C3C3C3C3C3C3C3C3C3CC3C3C3C3C3C3CCCHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s1s5;s7;s6;s8s9;s5;s6;s9;s10;s11;s11;s12;s12;s13;s14s19;s1;s17;s18;s15;s16;s2s22s23;s24s25;s2;s3s28;s4s29;s5;s6;s7;s8;s8;s13;s14;s15;s16;s17;s18;s19;s20;s21;s21;s21;s22;s23;s24;s25;s27;s28;s28;s29;s30;s30;s3;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-3640.inp" -scrdir="/scratch/" chk=000161922-Freq.chk nprocshared=8 mem=21GB #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 000161922 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 16 16 16 16 12 12 12 12 12 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 1 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 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 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 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| 0.000305 0.000065 0.080963 0.022725 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.350056e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2793.6200013534 356 832 356 108 108 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 58 58 58 1.00e+00 60 F C26H28O4 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 0 0 376.2757999999997 AuxInfo=1/0/N:21,27,24,25,20,19,15,16,14,13,17,18,22,23,8,30,28,11,12,10,29,26,9,7,6,5,4,3,1,2/E:(3,4)(7,8)(11,12)(13,14)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,18.3,19.3,20.3,22.3,23.3/rA:58OOOOCCCCC3C3C3C3C3C3C3C3C3C3C3C3CC3C3C3C3C3C3CCCHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s1s5;s7;s6;s8s9;s5;s6;s9;s10;s11;s11;s12;s12;s13;s14s19;s1;s17;s18;s15;s16;s2s22s23;s24s25;s2;s3s28;s4s29;s5;s6;s7;s8;s8;s13;s14;s15;s16;s17;s18;s19;s20;s21;s21;s21;s22;s23;s24;s25;s27;s28;s28;s29;s30;s30;s3;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2248662 0.0772184 0.0614233 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= 27966 NPrTT= 142492 LenC2= 22128 LenP2D= 66770. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 356 RedAO= T EigKep= 5.34D-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= 333 333 333 334 334 MxSgAt= 58 MxSgA2= 58. 1 Closed 1 0 1 -1306.27324604961 -1306.38769049266 -0.114444443048 -1306.66080394404 -0.273113451380 -1306.68790150752 -0.027097563478 -1306.70867300623 -0.020771498715 -1306.71354755159 -0.004874545359 -1306.71368556872 -0.000138017132 -1306.71371432909 -0.000028760370 -1306.71387986516 -0.000165536065 -1306.71387989224 -0.000000027085 -1306.71388065534 -0.000000763100 -1306.71388086841 -0.000000213069 -1306.71388091515 -0.000000046741 -1306.71388091717 -0.000000002021 -1306.71388091745 -0.000000000272 -1306.71388091755 -0.000000000102 -1306.71388092 16 1.300121658327e+03 -8.632368282775e+03 3.231912742177e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=2042232749. IVT= 404450 IEndB= 404450 NGot= 2818572288 MDV= 799089008 LenX= 799089008 LenY= 798961831 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 63546 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 58. Will process 59 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=11111111 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= 2818571348 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=2041845450. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 63546 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 177 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 174 vectors produced by pass 0 Test12= 2.68D-14 1.00D-09 XBig12= 4.93D+02 8.90D+00. AX will form 174 AO Fock derivatives at one time. 174 vectors produced by pass 1 Test12= 2.68D-14 1.00D-09 XBig12= 1.54D+02 1.54D+00. 174 vectors produced by pass 2 Test12= 2.68D-14 1.00D-09 XBig12= 4.62D-01 5.15D-02. 174 vectors produced by pass 3 Test12= 2.68D-14 1.00D-09 XBig12= 1.75D-04 8.47D-04. 116 vectors produced by pass 4 Test12= 2.68D-14 1.00D-09 XBig12= 2.63D-08 1.16D-05. 4 vectors produced by pass 5 Test12= 2.68D-14 1.00D-09 XBig12= 2.16D-12 1.12D-07. 3 vectors produced by pass 6 Test12= 2.68D-14 1.00D-09 XBig12= 1.49D-15 2.04D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 819 with 177 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 289.49 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 345.755 23.487 305.543 2.948 15.230 217.175 544.735 49.872 521.626 6.500 55.528 455.958 (Enter /mnt/data/applications/G09/g09/l716.exe) PT7644.400S Tue Sep 5 08:41:37 2017 -18.80136 -18.76405 -18.75673 -18.75610 -9.96715 -9.96544 -9.96368 -9.95462 -9.94850 -9.93926 -9.91224 -9.91150 -9.91135 -9.90969 -9.90932 -9.90824 -9.90707 -9.90610 -9.90512 -9.90437 -9.90404 -9.90157 -9.90014 -9.90013 -9.89977 -9.89972 -9.89920 -9.89788 -9.89637 -9.89236 -0.97720 -0.93388 -0.93382 -0.91800 -0.79257 -0.77552 -0.77071 -0.74034 -0.72091 -0.70582 -0.68836 -0.67963 -0.66872 -0.66615 -0.65886 -0.63988 -0.62223 -0.61618 -0.57764 -0.56257 -0.55049 -0.54622 -0.54014 -0.53808 -0.52137 -0.51895 -0.49120 -0.48766 -0.47437 -0.45983 -0.45404 -0.44644 -0.43985 -0.43312 -0.42609 -0.42042 -0.41326 -0.41054 -0.40082 -0.39891 -0.39692 -0.39120 -0.38691 -0.38068 -0.37782 -0.37283 -0.37229 -0.36753 -0.36359 -0.35934 -0.35631 -0.35128 -0.34605 -0.33977 -0.33505 -0.32376 -0.31979 -0.31643 -0.30678 -0.30436 -0.29951 -0.29322 -0.29123 -0.28783 -0.28660 -0.28131 -0.27089 -0.26815 -0.25931 -0.22902 -0.22429 -0.21974 -0.21733 -0.21324 -0.21278 -0.21192 -0.20616 -0.19254 -0.04364 -0.03676 -0.03245 -0.02970 -0.02892 -0.02525 0.02585 0.04462 0.04795 0.06614 0.07723 0.08244 0.08931 0.09189 0.09272 0.09452 0.09957 0.10191 0.10775 0.11065 0.11500 0.11661 0.12023 0.12701 0.13250 0.13576 0.13813 0.13988 0.14121 0.14496 0.14804 0.15129 0.15266 0.15421 0.15578 0.16300 0.16746 0.16971 0.17805 0.18014 0.18644 0.18868 0.18998 0.19430 0.19709 0.20271 0.20414 0.21060 0.21444 0.22093 0.22342 0.22519 0.22978 0.23595 0.23793 0.24618 0.24974 0.25593 0.26118 0.26830 0.27201 0.28076 0.28231 0.28713 0.28820 0.29383 0.29632 0.30045 0.30733 0.30999 0.31162 0.31954 0.32569 0.32758 0.32868 0.33348 0.33994 0.34285 0.34346 0.34806 0.34873 0.35565 0.36033 0.36404 0.36473 0.36751 0.37113 0.37549 0.37788 0.37918 0.38724 0.39260 0.39353 0.39775 0.40030 0.40610 0.40734 0.41033 0.41774 0.42736 0.42763 0.42901 0.43307 0.43550 0.43761 0.44425 0.45316 0.45599 0.45679 0.46870 0.47155 0.47804 0.48594 0.49418 0.50005 0.50110 0.50851 0.51800 0.53658 0.54133 0.55256 0.56072 0.56439 0.57367 0.58279 0.59570 0.59880 0.60484 0.61183 0.62164 0.62611 0.63247 0.63505 0.64043 0.64320 0.64819 0.65699 0.67060 0.67694 0.68963 0.70382 0.70722 0.72215 0.73392 0.74956 0.75478 0.77092 0.77584 0.78555 0.78889 0.79358 0.81274 0.82478 0.83566 0.84430 0.85313 0.87051 0.87242 0.88056 0.91070 0.91317 0.91544 0.91703 0.92522 0.93355 0.93963 0.94860 0.96173 0.96382 0.96519 0.97979 0.98754 0.99134 1.00143 1.01311 1.01448 1.02465 1.03120 1.05121 1.05153 1.05485 1.06795 1.07385 1.07604 1.08781 1.09423 1.10972 1.12070 1.12519 1.13181 1.13261 1.14468 1.15849 1.16722 1.19048 1.20161 1.20436 1.22250 1.23384 1.25420 1.27397 1.27880 1.29027 1.32238 1.33791 1.34229 1.39745 1.42378 1.45710 1.47560 1.49520 1.50428 1.53313 1.60188 1.63282 1.71062 1.76965 1.80680 22.28993 22.36325 22.41541 22.45409 22.50532 22.54125 22.55329 22.56214 22.56743 22.57531 22.58275 22.59065 22.60135 22.61694 22.64868 22.66488 22.67682 22.69402 22.69929 22.72388 22.73536 22.74126 22.77013 22.78681 22.79881 22.80457 41.47662 41.51799 41.54668 41.56015 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 57 58 O O O O C C C C C 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 H -0.296196 -0.302450 -0.438001 -0.419961 -0.337475 -0.383070 -0.065233 -0.619113 0.230141 0.303909 0.497528 0.548129 -0.366473 -0.413553 -0.455964 -0.406901 -0.433322 -0.401880 -0.261711 -0.256067 -0.502916 -0.393127 -0.366234 -0.225980 -0.241759 0.355037 -0.249644 -0.311016 -0.114458 -0.299134 0.238004 0.272775 0.219965 0.225881 0.228964 0.250364 0.230224 0.226073 0.276948 0.241408 0.245516 0.226355 0.225856 0.233868 0.203353 0.208025 0.245924 0.242483 0.222492 0.221194 0.225371 0.222971 0.204959 0.193639 0.169062 0.235132 0.359150 0.330939 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 30 O O O O C C C C C C C C C C C C C C C C C C C C C C C C C C -0.296196 -0.302450 -0.078852 -0.089021 -0.099471 -0.110295 0.154732 -0.164267 0.230141 0.303909 0.497528 0.548129 -0.116109 -0.183329 -0.229890 -0.129953 -0.191914 -0.156364 -0.035356 -0.030212 0.142330 -0.147203 -0.123751 -0.003489 -0.020565 0.355037 -0.024273 0.116914 0.079180 0.105060 0.00000 -1.86880217e+00 -7.82493487e-01 -1.34097447e-01 3.45755250e+02 2.34874431e+01 3.05542907e+02 2.94804084e+00 1.52296060e+01 2.17175126e+02 -8.0925 -5.6913 0.0004 0.0005 0.0013 2.6733 12.0448 16.4654 28.9614 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 11.7237 16.2470 28.9338 30.5469 40.7348 43.4324 52.6260 59.0598 64.7917 78.5497 82.1868 99.2231 129.8985 131.2792 141.1446 176.9250 184.0239 203.3351 207.3070 227.2524 232.4460 248.5137 257.4404 268.4690 292.7024 311.4413 327.3844 343.7259 381.8279 405.2322 410.9500 431.3478 437.4306 440.6183 455.3267 466.3442 482.4989 509.7494 526.3936 528.4840 553.1611 555.2294 594.9645 610.9386 618.5517 636.7267 651.3794 688.6145 706.8503 711.6277 732.3860 752.8028 763.8783 768.6662 784.1519 808.5932 814.4042 823.9551 842.2210 847.3418 850.9512 855.6383 872.7151 901.0918 919.1571 925.7992 935.5235 947.9973 950.9773 956.3252 963.8910 977.7108 987.0080 991.0597 992.4577 993.7662 998.0313 1004.3472 1007.9956 1029.6709 1036.7637 1049.2415 1049.9794 1071.9188 1080.0891 1090.6076 1099.2794 1101.4076 1111.6978 1115.3892 1146.5999 1159.0122 1170.3426 1173.5730 1179.2339 1186.8719 1189.7833 1192.4216 1200.7943 1207.6933 1213.2261 1215.8789 1217.3755 1223.5572 1247.7247 1259.7660 1266.2219 1281.9648 1283.7664 1300.4434 1314.1115 1314.7307 1332.0077 1339.4061 1345.7571 1355.3629 1356.1082 1376.2467 1378.1466 1385.0188 1386.5451 1407.2726 1417.0817 1433.0746 1437.5216 1442.5764 1450.2256 1451.2095 1461.3154 1465.6870 1475.6874 1481.8338 1486.2413 1499.3142 1584.5436 1589.2964 1589.8521 1612.1613 1613.0712 1620.9910 2912.8004 2932.3106 2934.7673 2941.2777 2961.7660 2966.1599 2976.1647 2996.1930 3010.3774 3023.3987 3029.4390 3085.6222 3098.1515 3107.7325 3112.7016 3121.4400 3121.6877 3123.1892 3131.8272 3136.3076 3137.0362 3154.0988 3155.1688 3157.7284 3163.8783 3165.3255 3529.0063 3559.9420 5.4913 4.7404 3.9301 3.3216 4.1060 4.6732 3.8659 3.8853 4.2201 4.0388 3.2586 2.7613 3.7093 3.5862 2.3575 4.7916 4.6808 2.2928 1.6484 4.3101 3.2379 3.9393 4.0537 4.3333 3.7114 2.9493 4.0514 5.4164 3.2241 2.8374 2.9199 2.9192 1.6967 3.2491 2.1442 2.2412 3.7383 4.9210 3.0455 4.0065 4.4689 2.8550 4.3922 4.8163 5.8937 6.4913 5.5429 5.0939 1.6895 3.6596 3.7499 1.3378 4.3335 2.0845 3.9900 1.7450 3.4051 1.7918 2.4557 3.1968 2.8413 1.2538 1.3750 3.6309 1.5614 1.5457 1.7903 1.9099 4.1283 1.4848 1.3841 1.4260 1.3259 4.8754 1.8191 4.2460 2.1815 2.9128 2.6114 2.1778 2.9209 2.7584 3.2174 1.9201 1.6376 2.2413 3.2632 2.1477 1.2742 1.3770 1.3374 1.1510 1.0574 1.0832 1.3647 2.1330 1.1360 1.2723 1.5962 1.7882 1.9777 1.1821 2.1410 2.3577 1.5392 1.0983 1.7718 1.2486 1.4989 1.6912 1.3177 1.3969 1.2753 1.3090 1.4412 1.3084 1.5549 3.4057 2.3989 3.6295 2.6050 1.5687 3.0456 1.1975 2.1584 1.9808 1.1215 1.0941 1.0958 1.0982 1.0667 2.2557 2.3229 2.4799 7.0194 6.7385 6.2397 6.1905 6.2612 6.4277 1.0828 1.0347 1.0696 1.0804 1.0552 1.0709 1.0789 1.0832 1.1026 1.0947 1.1076 1.0927 1.0977 1.0875 1.0865 1.0870 1.0873 1.0884 1.0890 1.0930 1.0932 1.0966 1.0944 1.1005 1.0957 1.0980 1.0651 1.0662 0.0004 0.0007 0.0019 0.0018 0.0040 0.0052 0.0063 0.0080 0.0104 0.0147 0.0130 0.0160 0.0369 0.0364 0.0277 0.0884 0.0934 0.0559 0.0417 0.1311 0.1031 0.1433 0.1583 0.1840 0.1873 0.1685 0.2558 0.3770 0.2769 0.2745 0.2905 0.3200 0.1913 0.3717 0.2619 0.2872 0.5128 0.7534 0.4972 0.6593 0.8057 0.5186 0.9160 1.0591 1.3286 1.5505 1.3857 1.4232 0.4974 1.0919 1.1851 0.4467 1.4898 0.7256 1.4455 0.6722 1.3306 0.7167 1.0263 1.3523 1.2122 0.5408 0.6170 1.7370 0.7772 0.7806 0.9232 1.0113 2.1997 0.8001 0.7576 0.8031 0.7611 2.8214 1.0557 2.4706 1.2803 1.7311 1.5633 1.3604 1.8498 1.7892 2.0899 1.2999 1.1256 1.5707 2.3233 1.5351 0.9278 1.0094 1.0360 0.9110 0.8533 0.8790 1.1181 1.7703 0.9475 1.0659 1.3561 1.5367 1.7151 1.0296 1.8694 2.0797 1.4118 1.0270 1.6737 1.2090 1.4555 1.6852 1.3407 1.4226 1.3331 1.3836 1.5378 1.4161 1.6848 3.8006 2.6844 4.1021 2.9507 1.8304 3.6034 1.4489 2.6280 2.4286 1.3897 1.3576 1.3787 1.3900 1.3687 2.9182 3.0231 3.2845 10.3838 10.0283 9.2925 9.4796 9.5987 9.9510 5.4127 5.2416 5.4276 5.5069 5.4534 5.5515 5.6303 5.7293 5.8870 5.8954 5.9891 6.1299 6.2077 6.1881 6.2021 6.2402 6.2429 6.2551 6.2933 6.3344 6.3388 6.4278 6.4190 6.4656 6.4624 6.4816 7.8154 7.9613 0.0553 0.5848 1.1120 2.2697 1.0503 0.5010 0.5841 1.0972 0.6931 5.8793 5.3036 2.5607 10.2684 6.2513 4.8533 1.8391 11.8872 17.9950 79.9985 15.5005 6.2230 7.1236 9.6100 1.5646 1.5362 0.3487 0.5462 1.3878 3.2372 0.1029 0.3526 30.4230 152.1416 5.9935 41.4927 31.8965 1.5137 1.2187 3.9341 1.3243 11.2808 36.1543 30.6054 3.1282 1.9254 0.4011 1.4600 5.9989 55.4202 3.1030 4.1118 56.5886 6.7295 38.7726 14.3306 15.5416 7.8131 9.6254 31.3923 24.4766 8.3000 0.3862 1.7803 5.8097 3.2565 37.4059 1.4089 29.2461 90.9897 1.5301 1.8222 0.2896 0.2835 0.1776 9.8947 13.6004 7.0367 9.8391 13.1601 12.3812 36.6072 102.1075 55.1293 24.9371 14.7141 12.3146 28.7801 9.7132 0.7983 7.8890 17.3828 85.6046 0.2343 1.1809 89.5193 4.1462 3.2245 15.0672 0.0325 3.8276 2.6294 18.3927 151.0245 65.4787 1.0663 16.3370 4.2511 24.9694 1.6010 3.3336 0.4036 0.4727 33.9802 24.4358 4.4279 2.8257 2.0493 8.8837 14.2099 0.6033 6.2318 4.2655 0.9308 6.5983 6.0293 9.1205 12.0178 23.3252 20.8540 10.0606 8.8760 20.0062 32.7147 147.0360 2.2851 6.7405 2.0695 3.5315 5.8323 48.7296 59.6380 80.9667 62.1571 47.6720 46.0530 40.0159 24.4959 16.4751 56.2609 39.7109 36.6231 22.1741 23.2140 14.6193 8.4578 2.0934 2.1484 14.1289 13.9159 33.9494 29.4211 28.3347 14.1379 37.3299 5.3729 13.6083 11.9682 8.4926 8 8 8 8 6 6 6 6 6 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 1 0.03 0.04 0.04 -0.02 -0.03 0.05 -0.09 0.09 0.06 -0.01 0.22 -0.05 0.00 -0.04 0.00 -0.02 -0.05 0.00 -0.01 0.01 0.03 -0.07 0.02 0.05 -0.04 -0.03 -0.01 -0.07 0.00 0.01 0.06 -0.05 -0.03 -0.02 -0.06 0.02 -0.03 -0.06 -0.05 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