Gaussian 09 GINC-KIMIK2034 CBGUSER 000289995 EM64L-G09RevD.01 12-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 352.2576999999998 0 1 AuxInfo=1/0/N:28,26,27,24,25,21,22,20,23,9,10,12,11,17,18,6,14,16,19,8,13,7,15,5,4,2,3,1/E:(2,3)(6,7)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,14.3,15.3,17.3,18.3,19.3,21.3,23.3,26.1,27.1/rA:50OO1O1NNCCCCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s1s6;s4s7;s6;s4s9;s6;s8;s1s2s11;s12;s3s4;s14;s5s14;s15;s5s16;s16;s18;s18;s19;s20;s23s24;s21;s22;s26s27;s6;s7;s8;s9;s9;s10;s10;s11;s11;s12;s12;s17;s5;s20;s21;s22;s23;s24;s25;s26;s27;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-1295.inp" -scrdir="/scratch/" chk=000289995.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=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=-1,11=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=-1,11=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 000289995 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 16 16 16 14 14 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 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 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 0 0 0 2 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 1 1 2 3 4 4 4 5 5 5 6 6 6 6 7 7 8 8 9 9 9 10 10 11 11 11 12 12 12 14 14 15 16 16 17 18 18 19 20 20 21 21 22 22 23 23 24 24 25 26 26 27 27 28 7 13 13 15 8 10 15 17 19 41 7 9 11 29 8 30 12 31 10 32 33 34 35 13 36 37 14 38 39 16 17 18 19 20 40 21 22 23 24 42 26 43 27 44 25 45 25 46 47 28 48 28 49 50 1.4724 1.394 1.1993 1.2202 1.4816 1.4881 1.4128 1.4094 1.4034 1.0007 1.5529 1.5357 1.5438 1.1128 1.5428 1.1167 1.5509 1.128 1.5335 1.1118 1.1063 1.1103 1.118 1.5114 1.1072 1.1061 1.4832 1.1132 1.1091 1.4446 1.3887 1.4973 1.4363 1.4083 1.0764 1.4007 1.4011 1.4109 1.3834 1.0869 1.3979 1.0901 1.3976 1.0952 1.3823 1.0848 1.4212 1.0882 1.0897 1.399 1.0886 1.399 1.0897 1.0892 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 8 8 10 17 17 19 7 7 7 9 9 11 1 1 1 6 6 8 4 4 4 7 7 12 6 6 6 10 10 32 4 4 4 9 9 34 6 6 6 13 13 36 8 8 8 14 14 38 1 1 2 12 12 16 3 3 4 14 14 19 5 5 14 15 15 21 5 5 16 16 16 24 18 18 26 18 18 27 19 19 25 20 20 25 23 23 24 21 21 28 22 22 28 26 26 27 1 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 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 13 10 15 15 19 41 41 9 11 29 11 29 29 6 8 30 8 30 30 7 12 31 12 31 31 10 32 33 32 33 33 9 34 35 34 35 35 13 36 37 36 37 37 14 38 39 38 39 39 2 11 11 16 17 17 4 18 18 19 20 20 14 40 40 21 22 22 16 23 23 24 42 42 26 43 43 27 44 44 25 45 45 25 46 46 24 47 47 28 48 48 28 49 49 27 50 50 110.1915 114.2985 123.5732 117.6711 108.439 125.544 126.0132 114.636 102.3641 108.9892 110.5415 109.1431 111.0314 105.576 105.7581 104.2185 119.264 110.6972 110.0285 112.4738 108.8444 109.6543 110.6327 106.9702 108.1654 112.5186 110.3254 109.9265 108.3729 110.0 105.4466 110.0263 108.8919 108.9641 111.5495 110.2425 107.0849 104.7532 112.1498 113.3066 110.2174 111.1727 105.3528 111.687 108.7411 110.5681 110.1297 110.5771 104.907 118.7815 109.7079 131.5105 125.9369 126.5657 107.4972 118.989 122.8288 118.033 106.9698 134.0572 118.9727 109.4344 121.5259 129.0396 119.0435 120.2823 120.5771 107.6594 130.3324 122.0082 118.8366 119.8861 121.2761 119.5647 120.0711 120.3608 119.5087 120.4144 120.0729 117.1663 120.9571 121.8766 121.4127 120.1793 118.4077 121.6027 119.9209 118.4764 120.0669 119.869 120.0616 120.1275 119.6653 120.207 120.1532 119.9315 119.9148 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 13 13 13 7 7 10 10 10 15 15 15 8 8 8 15 15 15 8 8 10 10 19 19 41 41 17 17 41 41 9 9 9 11 11 11 29 29 29 7 7 7 11 11 11 29 29 29 7 7 7 9 9 9 29 29 29 1 1 1 6 6 6 30 30 30 4 4 4 7 7 7 31 31 31 6 6 6 32 32 32 33 33 33 6 6 36 36 37 37 8 8 38 38 39 39 12 12 17 17 12 12 16 16 3 3 4 4 14 14 20 20 14 14 19 19 15 15 22 22 15 15 21 21 5 5 16 16 16 16 42 42 18 18 43 43 18 18 44 44 19 19 45 45 20 20 46 46 21 21 48 48 22 22 49 49 1 1 1 1 1 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 12 12 12 12 12 12 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 16 18 18 18 18 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 26 26 26 26 27 27 27 27 7 7 7 13 13 8 8 8 8 8 8 10 10 10 10 10 10 15 15 15 15 17 17 17 17 19 19 19 19 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 8 8 8 8 8 8 8 8 8 12 12 12 12 12 12 12 12 12 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 14 14 14 14 14 14 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 26 26 26 26 27 27 27 27 25 25 25 25 25 25 25 25 28 28 28 28 28 28 28 28 6 8 30 2 11 7 12 31 7 12 31 9 34 35 9 34 35 3 18 3 18 14 40 14 40 16 23 16 23 1 8 30 1 8 30 1 8 30 10 32 33 10 32 33 10 32 33 13 36 37 13 36 37 13 36 37 4 12 31 4 12 31 4 12 31 14 38 39 14 38 39 14 38 39 4 34 35 4 34 35 4 34 35 1 2 1 2 1 2 16 17 16 17 16 17 19 20 19 20 5 40 5 40 21 22 21 22 5 23 5 23 24 42 24 42 26 43 26 43 27 44 27 44 25 45 25 45 25 46 25 46 28 48 28 48 28 49 28 49 24 47 24 47 23 47 23 47 27 50 27 50 26 50 26 50 18.4604 145.7575 -98.2275 178.017 -2.113 -48.7994 74.1651 -167.6907 106.8742 -130.1613 -12.0172 63.6362 -58.907 -175.3901 -93.5622 143.8945 27.4114 -169.2826 15.0304 -14.3656 169.9475 -0.0405 179.8871 -179.3657 0.5618 0.1087 -179.8912 179.4299 -0.5699 93.2797 -25.3649 -154.5171 -26.4373 -145.0819 85.7659 -144.0815 97.2739 -31.8783 38.1026 -83.0584 161.0675 153.152 31.9911 -83.883 -84.4531 154.3859 38.5119 24.8937 -94.6467 146.2344 -97.6447 142.8149 23.696 141.0726 21.5322 -97.5867 -88.9791 149.0652 31.4716 29.5718 -92.3839 150.0225 159.0272 37.0715 -80.5221 170.832 49.0947 -65.5797 -65.1053 173.1574 58.483 51.7528 -69.9845 175.341 -56.6602 64.3011 -176.8637 65.6103 -173.4284 -54.5932 -179.584 -58.6226 60.2125 -15.1396 164.7083 105.6884 -74.4637 -137.8746 41.9733 106.8571 -72.9097 -132.2103 48.0228 -16.726 163.5071 -179.6943 0.5136 0.1094 -179.6828 179.7581 -0.1624 -0.044 -179.9644 -69.6654 106.7729 105.8445 -77.7171 -0.1339 179.866 179.6954 -0.3047 -179.9339 0.4464 0.2934 -179.3263 176.9111 -2.4225 0.4835 -178.85 -176.5813 4.14 -0.1981 -179.4768 -179.8902 0.076 0.1099 -179.9238 -0.1042 -179.9037 179.51 -0.2895 -0.4867 -179.9114 178.8449 -0.5798 -0.0845 179.7745 179.1967 -0.9443 0.0891 179.9987 -179.8768 0.0328 -0.0945 179.9947 179.7085 -0.2024 0.2084 -179.5189 179.632 -0.0952 0.0794 179.8067 -179.7788 -0.0515 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 300 300 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= 22578 NPrTT= 116094 LenC2= 19501 LenP2D= 60519. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 324 RedAO= T EigKep= 5.84D-04 NBF= 324 NBsUse= 324 1.00D-06 EigRej= -1.00D+00 NBFU= 324 Using GEDIIS/GDIIS optimizer. local minimum Step number 14 out of a maximum of 300 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00244 0.00301 0.00356 0.00445 0.00499 0.00819 0.00898 0.01201 0.01474 0.01609 0.01682 0.01728 0.01757 0.01763 0.01856 0.01966 0.01975 0.02026 0.02042 0.02075 0.02096 0.02102 0.02105 0.02107 0.02112 0.02123 0.02134 0.02142 0.02160 0.02200 0.02279 0.03011 0.03218 0.03443 0.03635 0.03945 0.04252 0.04335 0.04529 0.04698 0.04869 0.05000 0.05178 0.05430 0.05506 0.05549 0.05706 0.06021 0.06257 0.07302 0.08204 0.08454 0.08792 0.09005 0.09221 0.09495 0.09810 0.11916 0.12892 0.13228 0.14793 0.15823 0.15882 0.15977 0.15997 0.15998 0.16000 0.16000 0.16000 0.16002 0.16006 0.16068 0.17902 0.19908 0.21850 0.21992 0.22003 0.22108 0.22535 0.22841 0.22969 0.23455 0.24211 0.24471 0.24542 0.24810 0.24864 0.25078 0.25361 0.25825 0.26852 0.27597 0.28082 0.28189 0.29821 0.30267 0.30891 0.31823 0.31987 0.32196 0.32254 0.32357 0.32377 0.32463 0.32511 0.32709 0.32846 0.32976 0.33034 0.33639 0.33998 0.34239 0.34749 0.34818 0.34843 0.34879 0.34928 0.34998 0.35075 0.35190 0.35399 0.35447 0.36430 0.37090 0.40146 0.41143 0.41445 0.41724 0.41754 0.42611 0.43228 0.43370 0.43768 0.45391 0.45783 0.45826 0.46399 0.46511 0.47208 0.47550 0.48486 0.52157 0.86695 1.02285 RFO step: Lambda=-3.53835010D-08. 1 2 0.00064403 0.00000017 0.00000009 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 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 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 2.84891 2.68093 2.34240 2.40855 2.79537 2.79620 2.64413 2.64895 2.64428 1.92288 2.93872 2.93014 2.92493 2.08823 2.90249 2.08862 2.97166 2.08022 2.91300 2.09172 2.09075 2.09585 2.08200 2.90312 2.09215 2.08200 2.85323 2.09012 2.08985 2.74967 2.63977 2.85343 2.72311 2.68664 2.05806 2.68122 2.68485 2.66889 2.66067 2.07288 2.66626 2.06941 2.67017 2.07126 2.66336 2.07058 2.69696 2.07045 2.07023 2.67497 2.07053 2.67260 2.07018 2.07100 1.89670 2.01690 2.18264 2.07147 1.90802 2.18564 2.18953 1.95579 1.76256 1.91799 1.94595 1.92169 1.95535 1.81070 1.90459 1.85633 2.04899 1.93145 1.90079 1.94046 1.94179 1.89866 1.94279 1.87893 1.85768 1.95842 1.91649 1.91122 1.88787 1.91570 1.87204 1.90723 1.92947 1.87017 1.93327 1.94998 1.87271 1.81086 1.95531 1.99743 1.89093 1.92242 1.88394 1.97285 1.85546 1.92370 1.93251 1.91670 1.85847 2.12938 1.89532 2.25848 2.21773 2.20702 1.85789 2.11232 2.09171 2.07884 1.87676 2.33387 2.07255 1.91490 2.11154 2.25674 2.05295 2.13998 2.08450 1.86721 2.27808 2.13789 2.07797 2.10707 2.09803 2.10119 2.07221 2.10956 2.09411 2.09976 2.08897 2.04943 2.12447 2.10928 2.11358 2.09105 2.07854 2.11491 2.08506 2.08321 2.09523 2.09209 2.09574 2.10047 2.08497 2.09772 2.09037 2.09628 2.09642 0.46100 2.65821 -1.57704 3.06350 -0.07876 -0.91257 1.26352 -2.97872 2.39902 -1.70808 0.33287 1.07253 -1.05957 -3.09495 -2.22759 1.92350 -0.11189 2.81759 -0.35122 -0.14913 2.96524 -0.00139 -3.13809 3.14020 0.00350 0.00226 -3.13905 -3.13934 0.00254 1.43220 -0.66994 -2.86630 -0.64086 -2.74300 1.34382 -2.70850 1.47255 -0.72381 0.80185 -1.29832 2.93367 2.76309 0.66291 -1.38828 -1.33853 2.84448 0.79329 0.59071 -1.44525 2.68600 -1.48945 2.75778 0.60584 2.63107 0.59511 -1.55683 -1.35190 2.75576 0.72611 0.70027 -1.47525 2.77828 2.91167 0.73615 -1.29351 2.99516 0.87156 -1.13579 -1.11325 3.04633 1.03898 0.92938 -1.19423 3.08161 -0.99092 1.13889 -3.05746 1.12577 -3.02760 -0.94077 -3.12019 -0.99037 1.09646 -0.33613 2.80472 1.74448 -1.39786 -2.48165 0.65920 1.78559 -1.31594 -2.41796 0.76369 -0.37051 2.81114 -3.10657 0.03812 0.00144 -3.13706 3.10821 -0.03880 -0.00006 3.13611 -0.73041 2.29528 2.43808 -0.81942 -0.00227 3.13907 3.13678 -0.00507 -3.13962 0.01822 0.00533 -3.12001 3.06298 -0.05560 0.03347 -3.08511 -3.03990 0.07307 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-0.00006 0.00002 0.00015 -0.00002 0.00017 0.00000 0.00037 0.00019 0.00028 0.00010 -0.00007 0.00006 -0.00013 0.00000 -0.00008 -0.00010 0.00001 -0.00001 -0.00011 -0.00015 0.00006 0.00003 0.00020 0.00006 0.00002 -0.00013 0.00016 0.00013 0.00000 -0.00004 -0.00001 0.00000 0.00002 0.00002 -0.00010 -0.00002 -0.00006 0.00001 -0.00007 -0.00012 0.00007 0.00003 0.00000 0.00001 0.00004 0.00004 0.00000 0.00000 0.00000 0.00000 0.00004 0.00012 -0.00003 0.00004 0.00004 -0.00003 0.00009 0.00001 2.84899 2.68093 2.34239 2.40859 2.79532 2.79622 2.64407 2.64895 2.64428 1.92288 2.93869 2.93013 2.92487 2.08824 2.90239 2.08859 2.97167 2.08022 2.91300 2.09172 2.09075 2.09586 2.08197 2.90314 2.09215 2.08199 2.85323 2.09012 2.08985 2.74967 2.63977 2.85342 2.72311 2.68663 2.05806 2.68119 2.68486 2.66889 2.66067 2.07288 2.66626 2.06941 2.67016 2.07127 2.66337 2.07058 2.69695 2.07045 2.07023 2.67497 2.07053 2.67260 2.07018 2.07101 1.89664 2.01687 2.18263 2.07148 1.90801 2.18565 2.18953 1.95579 1.76254 1.91801 1.94594 1.92168 1.95538 1.81069 1.90456 1.85634 2.04897 1.93151 1.90079 1.94048 1.94171 1.89870 1.94285 1.87896 1.85761 1.95839 1.91651 1.91116 1.88789 1.91573 1.87206 1.90723 1.92948 1.87015 1.93322 1.95003 1.87273 1.81088 1.95526 1.99745 1.89085 1.92245 1.88401 1.97293 1.85538 1.92368 1.93249 1.91668 1.85851 2.12936 1.89532 2.25851 2.21776 2.20700 1.85789 2.11240 2.09164 2.07883 1.87676 2.33387 2.07255 1.91490 2.11154 2.25673 2.05296 2.13994 2.08452 1.86721 2.27808 2.13789 2.07797 2.10707 2.09803 2.10118 2.07222 2.10955 2.09410 2.09979 2.08894 2.04943 2.12447 2.10928 2.11358 2.09105 2.07855 2.11491 2.08505 2.08321 2.09524 2.09209 2.09574 2.10047 2.08497 2.09772 2.09037 2.09627 2.09643 0.46116 2.65832 -1.57695 3.06406 -0.07890 -0.91260 1.26351 -2.97883 2.39922 -1.70786 0.33299 1.07252 -1.05952 -3.09491 -2.22782 1.92333 -0.11206 2.81703 -0.35170 -0.14947 2.96500 -0.00161 -3.13816 3.14007 0.00352 0.00244 -3.13902 -3.13924 0.00249 1.43206 -0.67001 -2.86641 -0.64097 -2.74305 1.34373 -2.70864 1.47247 -0.72393 0.80189 -1.29830 2.93369 2.76309 0.66290 -1.38830 -1.33851 2.84449 0.79329 0.59075 -1.44509 2.68610 -1.48939 2.75795 0.60595 2.63113 0.59529 -1.55671 -1.35176 2.75595 0.72632 0.70035 -1.47512 2.77844 2.91181 0.73634 -1.29329 2.99535 0.87177 -1.13557 -1.11306 3.04655 1.03921 0.92961 -1.19397 3.08188 -0.99092 1.13887 -3.05746 1.12579 -3.02761 -0.94075 -3.12011 -0.99032 1.09653 -0.33608 2.80402 1.74444 -1.39864 -2.48164 0.65846 1.78491 -1.31661 -2.41870 0.76296 -0.37122 2.81044 -3.10660 0.03816 0.00138 -3.13704 3.10836 -0.03883 0.00010 3.13611 -0.73004 2.29547 2.43835 -0.81932 -0.00234 3.13913 3.13664 -0.00508 -3.13970 0.01813 0.00534 -3.12002 3.06287 -0.05574 0.03353 -3.08508 -3.03970 0.07313 -0.01620 3.09662 -3.14141 0.00050 0.00034 -3.14093 -0.00112 -3.13787 3.12433 -0.01242 -0.02463 3.13350 3.09348 -0.03158 -0.00998 3.12340 -3.12298 0.01040 0.00406 -3.14105 -3.13784 0.00023 -0.00376 3.14134 3.13302 -0.00506 -0.00176 -3.12701 3.12326 -0.00199 0.01905 -3.13889 -3.11427 0.01098 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000036 0.000007 0.002750 0.000644 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -6.367199e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 1 1 2 3 4 4 4 5 5 5 6 6 6 6 7 7 8 8 9 9 9 10 10 11 11 11 12 12 12 14 14 15 16 16 17 18 18 19 20 20 21 21 22 22 23 23 24 24 25 26 26 27 27 28 7 13 13 15 8 10 15 17 19 41 7 9 11 29 8 30 12 31 10 32 33 34 35 13 36 37 14 38 39 16 17 18 19 20 40 21 22 23 24 42 26 43 27 44 25 45 25 46 47 28 48 28 49 50 1.5076 1.4187 1.2395 1.2746 1.4792 1.4797 1.3992 1.4018 1.3993 1.0175 1.5551 1.5506 1.5478 1.105 1.5359 1.1052 1.5725 1.1008 1.5415 1.1069 1.1064 1.1091 1.1017 1.5363 1.1071 1.1017 1.5099 1.106 1.1059 1.4551 1.3969 1.51 1.441 1.4217 1.0891 1.4188 1.4208 1.4123 1.408 1.0969 1.4109 1.0951 1.413 1.0961 1.4094 1.0957 1.4272 1.0956 1.0955 1.4155 1.0957 1.4143 1.0955 1.0959 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 7 8 8 10 17 17 19 7 7 7 9 9 11 1 1 1 6 6 8 4 4 4 7 7 12 6 6 6 10 10 32 4 4 4 9 9 34 6 6 6 13 13 36 8 8 8 14 14 38 1 1 2 12 12 16 3 3 4 14 14 19 5 5 14 15 15 21 5 5 16 16 16 24 18 18 26 18 18 27 19 19 25 20 20 25 23 23 24 21 21 28 22 22 28 26 26 27 1 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 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 13 10 15 15 19 41 41 9 11 29 11 29 29 6 8 30 8 30 30 7 12 31 12 31 31 10 32 33 32 33 33 9 34 35 34 35 35 13 36 37 36 37 37 14 38 39 38 39 39 2 11 11 16 17 17 4 18 18 19 20 20 14 40 40 21 22 22 16 23 23 24 42 42 26 43 43 27 44 44 25 45 45 25 46 46 24 47 47 28 48 48 28 49 49 27 50 50 108.6727 115.5599 125.0562 118.6863 109.3212 125.228 125.4508 112.0587 100.9874 109.8928 111.4947 110.1049 112.0332 103.7456 109.125 106.3599 117.3984 110.6639 108.9073 111.1802 111.2566 108.7854 111.3138 107.6545 106.4372 112.2092 109.8066 109.5049 108.1672 109.7615 107.2598 109.276 110.5507 107.1531 110.7681 111.7255 107.2984 103.7548 112.0311 114.4444 108.3425 110.1467 107.9419 113.0358 106.3099 110.2198 110.7244 109.8185 106.4827 122.0044 108.5941 129.4015 127.0667 126.4531 106.4494 121.0272 119.8459 119.1086 107.5307 133.7207 118.7485 109.7155 120.9823 129.3015 117.6253 122.6116 119.4332 106.9831 130.5245 122.4924 119.0592 120.7263 120.208 120.389 118.7289 120.8686 119.9835 120.3072 119.6891 117.4238 121.7231 120.8531 121.0994 119.8082 119.0918 121.1757 119.4649 119.3591 120.0481 119.8679 120.0773 120.3479 119.4602 120.1902 119.7692 120.1079 120.1163 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 13 13 13 7 7 10 10 10 15 15 15 8 8 8 15 15 15 8 8 10 10 19 19 41 41 17 17 41 41 9 9 9 11 11 11 29 29 29 7 7 7 11 11 11 29 29 29 7 7 7 9 9 9 29 29 29 1 1 1 6 6 6 30 30 30 4 4 4 7 7 7 31 31 31 6 6 6 32 32 32 33 33 33 6 6 36 36 37 37 8 8 38 38 39 39 12 12 17 17 12 12 16 16 3 3 4 4 14 14 20 20 14 14 19 19 15 15 22 22 15 15 21 21 5 5 16 16 16 16 42 42 18 18 43 43 18 18 44 44 19 19 45 45 20 20 46 46 21 21 48 48 22 22 49 1 1 1 1 1 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 12 12 12 12 12 12 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 16 18 18 18 18 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 26 26 26 26 27 27 27 7 7 7 13 13 8 8 8 8 8 8 10 10 10 10 10 10 15 15 15 15 17 17 17 17 19 19 19 19 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 8 8 8 8 8 8 8 8 8 12 12 12 12 12 12 12 12 12 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 14 14 14 14 14 14 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 26 26 26 26 27 27 27 27 25 25 25 25 25 25 25 25 28 28 28 28 28 28 28 6 8 30 2 11 7 12 31 7 12 31 9 34 35 9 34 35 3 18 3 18 14 40 14 40 16 23 16 23 1 8 30 1 8 30 1 8 30 10 32 33 10 32 33 10 32 33 13 36 37 13 36 37 13 36 37 4 12 31 4 12 31 4 12 31 14 38 39 14 38 39 14 38 39 4 34 35 4 34 35 4 34 35 1 2 1 2 1 2 16 17 16 17 16 17 19 20 19 20 5 40 5 40 21 22 21 22 5 23 5 23 24 42 24 42 26 43 26 43 27 44 27 44 25 45 25 45 25 46 25 46 28 48 28 48 28 49 28 49 24 47 24 47 23 47 23 47 27 50 27 50 26 50 26 26.4134 152.3044 -90.3578 175.5259 -4.5128 -52.2862 72.3941 -170.668 137.454 -97.8657 19.0721 61.4512 -60.7088 -177.3275 -127.6318 110.2082 -6.4105 161.4362 -20.1235 -8.5447 169.8957 -0.0799 -179.7995 179.9204 0.2007 0.1295 -179.8541 -179.8707 0.1456 82.0592 -38.3846 -164.2269 -36.7185 -157.1623 76.9955 -155.1854 84.3708 -41.4715 45.9428 -74.3883 168.087 158.3133 37.9822 -79.5425 -76.6922 162.9766 45.4519 33.845 -82.8066 153.8965 -85.3395 158.009 34.712 150.749 34.0974 -89.1995 -77.4583 157.8936 41.6029 40.1227 -84.5254 159.1839 166.8262 42.1781 -74.1127 171.6101 49.9365 -65.0757 -63.7848 174.5416 59.5294 53.2493 -68.4243 176.5635 -56.7754 65.2538 -175.1794 64.5018 -173.4689 -53.9022 -178.7735 -56.7443 62.8225 -19.2589 160.6986 99.9511 -80.0913 -142.188 37.7695 102.3071 -75.3981 -138.5389 43.756 -21.2286 161.0662 -177.9931 2.1839 0.0824 -179.7405 178.0873 -2.2233 -0.0035 179.6859 -41.8494 131.5101 139.6915 -46.9491 -0.1299 179.8553 179.7241 -0.2906 -179.887 1.0441 0.3056 -178.7633 175.496 -3.1854 1.9177 -176.7638 -174.1735 4.1867 -0.9295 177.4307 -179.999 0.0215 0.0195 -179.96 -0.064 -179.7867 179.0098 -0.7129 -1.4058 179.5371 177.2471 -1.8101 -0.5677 178.9644 -178.9381 0.594 0.2328 -179.9689 -179.7875 0.0107 -0.2158 179.9857 179.5088 -0.2896 -0.1033 -179.1711 178.9518 -0.116 1.0892 -179.8431 -178.4394 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 352.2576999999998 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3.956390 2.726400 7.678679 2.189198 2.941481 3.394559 1.106890 2.159955 2.647302 4.587638 2.835978 5.705946 3.562177 6.307547 6.678970 4.589677 7.511274 6.271898 5.912664 4.635146 8.512702 7.418904 8.450840 7.013584 5.975978 7.043544 3.089215 3.971659 4.086519 0.000000 4.125149 4.835995 4.689849 3.423788 7.934771 2.184923 3.517991 3.992545 1.106375 2.180257 2.966842 4.657933 3.908817 5.804682 4.480597 6.161722 7.017263 5.757892 7.515737 5.783363 6.972210 6.053856 8.396604 6.863650 8.089108 8.207002 7.444660 8.415393 2.436235 4.332325 4.963536 1.782128 0.000000 4.415507 6.097241 3.389668 2.138145 6.551316 2.871331 3.300070 2.790964 2.195148 1.109075 4.359853 2.850664 4.969511 4.266557 3.149722 4.970994 5.443466 4.505502 6.348421 4.937155 5.436295 5.246136 7.448015 6.261938 7.388954 6.763071 6.615637 7.273175 2.838607 4.025228 3.810722 3.089732 2.511172 0.000000 4.539681 5.909193 2.259967 2.089237 7.749982 3.530537 3.954092 3.415149 2.201673 1.101747 4.715163 4.076037 5.005096 5.545002 2.485671 6.434274 6.526460 3.975023 7.733764 6.533466 4.913760 4.764889 8.904131 7.861772 8.939247 6.265794 6.148415 6.792877 3.954309 4.946059 4.192871 2.479857 2.560528 1.780608 0.000000 2.976988 2.968519 7.101281 4.986063 6.583285 2.215174 2.845462 4.357492 3.505387 4.760877 1.107120 5.069369 2.157849 5.273957 6.244630 5.014047 6.239219 6.844352 5.924185 4.560275 8.213516 6.412277 6.392602 5.124401 6.014087 9.059089 7.473558 8.734764 2.452479 2.786485 4.937000 3.734464 3.807258 5.046488 5.657900 0.000000 3.268533 2.779335 6.485151 4.752820 7.882873 2.240733 3.372975 4.665774 2.706096 4.220910 1.101748 5.629992 2.177129 6.251819 5.874425 6.282714 7.284504 6.675588 7.357433 5.862014 8.074507 6.356605 7.985933 6.608507 7.629128 9.027749 7.534646 8.793726 2.806168 3.853952 5.338852 2.619549 2.770661 4.727334 4.851732 1.786356 0.000000 4.617618 6.898705 3.999214 2.645232 4.143329 4.304137 3.486960 2.161733 4.470627 3.403571 5.696672 1.106043 5.787497 2.164471 3.192321 3.455033 2.848379 3.637142 4.444990 4.251627 4.154745 4.370950 5.788913 5.616375 6.259578 5.178895 5.364946 5.710683 4.297440 3.700583 2.496744 5.116207 5.230350 3.061052 4.100683 6.106939 6.514955 0.000000 4.267483 6.332826 4.686755 2.824359 4.416635 3.142754 2.816683 2.213142 3.564015 2.906157 4.596043 1.105901 5.113611 2.152892 3.943712 2.793969 3.453477 4.754289 4.151220 3.013410 5.589579 5.281138 5.282655 4.411050 5.363949 6.689695 6.445353 7.066906 2.786895 2.924129 3.084630 4.466900 4.117110 2.276766 3.849867 4.879748 5.365118 1.772129 0.000000 5.091037 7.305743 6.066716 4.658839 2.173194 5.841157 4.452401 3.545145 6.504760 5.829167 6.782849 3.007152 6.421366 2.250479 4.971947 3.354630 1.089076 4.472116 3.311148 4.744060 4.758183 4.515001 4.652764 5.740408 5.703113 5.030786 4.819557 5.060253 5.964405 4.136222 2.953157 6.917742 7.440901 5.752188 6.609719 6.918414 7.814123 2.930153 4.010776 0.000000 6.309599 8.208425 8.460982 6.730415 1.017545 6.989890 5.688163 5.364400 8.053989 7.703958 7.643401 4.681390 7.398147 3.264603 7.315387 3.268190 2.155431 6.876698 2.155245 4.548799 7.263547 6.647665 2.917432 4.934864 4.280520 7.390365 6.806307 7.168916 6.897799 4.906568 4.924268 8.547287 8.895587 7.509542 8.640892 7.402190 8.738794 4.970810 5.402515 2.551407 0.000000 5.019222 6.595993 7.040493 4.939543 4.478013 3.559225 3.617974 4.010392 4.637977 4.741974 4.498432 3.178685 5.415282 2.989853 6.238560 2.195017 4.262692 6.959705 3.467593 1.096921 7.919455 7.147539 3.980729 2.177092 3.461589 8.892300 8.226227 9.032714 2.664512 3.075608 4.782178 5.597444 4.885486 4.126343 5.772295 4.205437 5.266570 4.084820 2.521501 5.229646 5.457537 0.000000 6.225053 8.127090 2.694268 3.897072 7.279478 6.816706 5.994934 4.575146 6.233705 4.958504 7.938188 4.951516 7.432583 5.926729 2.672915 7.367361 5.909775 2.169330 8.077210 8.292277 1.095084 3.437066 9.488987 9.657015 10.187547 2.185265 3.918502 3.446231 7.343141 6.674288 4.230156 6.219818 7.071902 5.316050 4.787668 8.727517 8.515116 4.155469 5.628641 5.203165 7.752347 8.081434 0.000000 2.500524 4.031258 3.880810 2.918116 6.162384 4.327866 3.268216 2.886053 4.316195 4.146825 4.717003 4.329847 3.631114 4.960735 2.807757 6.033516 5.092018 2.188971 6.683256 6.805837 3.448691 1.096064 7.900052 7.985732 8.468563 3.926930 2.175328 3.442566 5.263768 3.976442 2.271824 3.883441 5.399017 4.992259 4.544224 5.450753 5.372776 4.543052 5.090185 4.799152 6.694096 6.699784 4.344565 0.000000 7.339343 8.835279 10.289515 8.229510 2.900663 7.475030 6.575270 6.793603 8.820179 8.820918 7.880999 6.000287 8.020430 4.529208 9.164143 3.499020 4.221264 9.051764 2.196036 3.979702 9.684845 8.781674 1.095704 3.466645 2.184235 10.006679 9.155578 9.754287 7.073300 5.530310 6.713149 9.458519 9.432531 8.466751 9.879486 7.271002 8.907071 6.616971 6.280770 5.073347 2.877512 5.076375 10.128479 8.542109 0.000000 6.753831 7.904568 9.516959 7.346212 5.270837 5.528864 5.604566 6.269525 6.809731 7.165991 5.945735 5.483237 6.897671 4.792861 8.653841 3.434715 5.694672 9.238389 3.894226 2.171736 10.198048 9.233635 3.451500 1.095633 2.181226 11.037155 10.168788 11.025313 4.637864 4.770981 6.869051 7.691610 6.934326 6.586909 8.202421 5.223568 6.645404 6.375685 4.980779 6.777828 6.025810 2.504537 10.434594 8.708814 4.356637 0.000000 7.728332 8.915226 10.876554 8.677424 4.697650 7.198900 6.800464 7.356180 8.606137 8.864450 7.479724 6.543704 8.049683 5.355045 9.853011 3.931059 5.680880 10.092405 3.409715 3.451337 10.923695 9.904209 2.169221 2.184048 1.095519 11.498821 10.553874 11.325521 6.528887 5.758253 7.623748 9.368286 8.950574 8.383705 9.945811 6.677058 8.338898 7.348419 6.410568 6.720791 5.073996 4.352582 11.280896 9.469916 2.510222 2.496994 0.000000 7.292630 9.052008 4.977240 5.816646 7.772159 8.514149 7.391662 6.097710 8.177471 7.110978 9.409646 6.550361 8.576921 7.094632 4.679783 8.524151 6.592360 3.446506 8.866195 9.682563 2.175073 3.926778 10.237211 10.939367 11.186273 1.095676 3.441765 2.181474 9.137900 7.899871 5.347895 8.011890 9.138978 7.555848 7.066907 10.111500 10.084670 5.843478 7.457735 5.620347 7.941477 9.709279 2.518625 5.022516 10.652796 11.847700 12.242088 0.000000 4.537313 5.646048 5.680929 5.197548 6.778736 6.678385 5.417879 4.958537 6.807303 6.551902 6.897246 6.105566 5.595402 6.334427 4.738011 7.427556 5.906237 3.443351 7.653387 8.464033 3.919506 2.172382 8.821331 9.519356 9.677469 3.442485 1.095492 2.181404 7.562727 5.811001 3.990957 6.340444 7.891964 7.319549 6.878556 7.461037 7.598071 6.137179 7.067128 5.287702 6.959876 8.605774 5.013441 2.494668 9.199404 10.379154 10.628166 4.349941 0.000000 6.639978 8.049826 6.108311 6.306998 7.547433 8.460133 7.166727 6.248590 8.403905 7.731209 8.989422 7.025225 7.846527 7.273589 5.438786 8.554743 6.596232 3.933552 8.680797 9.760671 3.441553 3.445225 9.938493 10.882777 10.961489 2.182012 2.180973 1.095929 9.228874 7.552753 5.257864 8.058638 9.469646 8.354937 7.884801 9.590841 9.710376 6.664980 8.051300 5.665740 7.570716 9.935935 4.354155 4.345837 10.226999 11.827006 11.950329 2.514403 2.515084 0.000000 0.2314868 0.1285801 0.1049040 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 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= 22578 NPrTT= 116094 LenC2= 19327 LenP2D= 59782. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 324 RedAO= T EigKep= 6.38D-04 NBF= 324 NBsUse= 324 1.00D-06 EigRej= -1.00D+00 NBFU= 324 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. 1 Closed 1 0 1 -1222.75965121933 -1222.68310916606 0.076542053270 -1223.05020999866 -0.367100832607 -1223.06249688679 -0.012286888131 -1223.23521611696 -0.172719230163 -1223.24369193328 -0.008475816322 -1223.24537352461 -0.001681591333 -1223.24573009786 -0.000356573245 -1223.24575687256 -0.000026774699 -1223.24572274341 0.000034129142 -1223.24573878831 -0.000016044893 -1223.24572827448 0.000010513827 -1223.24574125452 -0.000012980043 -1223.24574173693 -0.000000482406 -1223.24574174479 -0.000000007864 -1223.24574174533 -0.000000000541 -1223.24574174538 -0.000000000049 -1223.24574174538 0.000000000001 -1223.24574175 18 1.218303709376e+03 -8.054412882829e+03 3.010646495303e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 337466 IEndB= 337466 NGot= 939524096 MDV= 939308571 LenX= 939308571 LenY= 939203154 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. -2.29487589e+00 -3.92727338e-01 -3.20908913e-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 8 8 8 7 7 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 0.001508438 -0.006324593 -0.000522464 0.038457772 0.018993403 0.057760354 0.060949468 0.016584055 -0.036772006 0.001522393 0.007913844 0.014134982 0.007840459 0.016027888 -0.014183023 -0.008681088 0.006631097 -0.004239918 -0.011374975 -0.007984469 0.002700324 -0.001411394 -0.008591867 -0.005847289 0.009594106 0.000773562 -0.002373783 0.005322843 -0.005799169 -0.012752050 -0.006334717 0.013769040 -0.005343457 0.004521616 -0.004867549 -0.011435602 -0.023283301 -0.008359770 -0.033516942 -0.007915671 -0.000430383 -0.000951760 -0.054440634 -0.009342052 0.019484537 0.000511307 -0.012514699 0.007170638 -0.010450968 0.002439636 0.004730805 -0.003857342 0.007728824 -0.005602208 -0.000366489 -0.004765423 0.003468195 0.012070050 -0.001118757 -0.005377778 0.001248279 -0.003280675 -0.007694345 0.000063973 0.009814849 0.005927859 0.010237966 -0.016114703 0.004345459 -0.013556002 0.007852961 0.002486861 -0.009850403 0.015586592 -0.004272502 0.001296660 -0.009350615 -0.003685205 0.000882407 0.002702124 0.010400673 0.001277206 -0.008140053 0.008160011 0.003652615 -0.002596642 0.001747369 0.004754745 -0.000578018 -0.007283228 -0.002591585 0.011342171 -0.011891527 -0.001922513 -0.002587221 -0.000927401 -0.001530291 0.000096482 -0.000325678 0.001758132 0.000667804 0.002162873 -0.006720898 -0.002733037 0.008098075 -0.000271246 -0.002994617 0.002894861 0.000232228 -0.003043967 0.000921286 0.002652907 0.003606244 0.003702996 -0.000254918 -0.000314745 0.002565213 0.005298756 -0.007175826 0.001225666 -0.004760818 -0.010845472 0.009609485 0.002408630 0.004627911 -0.004719496 0.000137152 -0.000257878 -0.003607649 0.000532544 -0.002094458 -0.000072153 -0.004945272 -0.003252271 0.004767745 -0.001690430 0.004523332 -0.001959997 -0.003797302 0.000921387 0.001494223 0.000664077 -0.004671276 -0.001393388 -0.000000392 0.000963023 0.003649330 0.000611920 -0.003436025 0.003141027 0.060949468 0.011865565 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1223.26840214869 -1223.26841966271 -0.000017514024 -1223.26841953908 0.000000123634 -1223.26841971327 -0.000000174197 -1223.26841972884 -0.000000015567 -1223.26841973248 -0.000000003643 -1223.26841973260 -0.000000000122 -1223.26841973265 -0.000000000046 -1223.26841973 8 1.217231216783e+03 -7.973219579347e+03 2.970542842824e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 337466 IEndB= 337466 NGot= 939524096 MDV= 939308571 LenX= 939308571 LenY= 939203154 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 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-9.943669 -9.936465 -9.934770 -9.929305 -9.920537 -9.919737 -9.916806 -9.915369 -9.914329 -9.913722 -9.913691 -9.912226 -9.911148 -9.910497 -9.909693 -9.909607 -9.908775 -9.908395 -1.007094 -0.945062 -0.941319 -0.909274 -0.862090 -0.780541 -0.773867 -0.761639 -0.748926 -0.713553 -0.700733 -0.681240 -0.679062 -0.677866 -0.669312 -0.644766 -0.606704 -0.591377 -0.575232 -0.564932 -0.552200 -0.546779 -0.541165 -0.516190 -0.509290 -0.499773 -0.496788 -0.482430 -0.460061 -0.452985 -0.447317 -0.439875 -0.432640 -0.424899 -0.421156 -0.407312 -0.404363 -0.401704 -0.396219 -0.392512 -0.388602 -0.383432 -0.380908 -0.375465 -0.373599 -0.369187 -0.361800 -0.356794 -0.353637 -0.346709 -0.342029 -0.337805 -0.327076 -0.323997 -0.315885 -0.314315 -0.311093 -0.308139 -0.305563 -0.302273 -0.297672 -0.291868 -0.262187 -0.251107 -0.233125 -0.229676 -0.228811 -0.212545 -0.209820 -0.196409 -0.189461 -0.064671 -0.056846 -0.050423 -0.041390 -0.022774 -0.005769 0.011123 0.033436 0.038796 0.054832 0.066164 0.078152 0.085010 0.091825 0.094236 0.099881 0.102053 0.105689 0.108578 0.112282 0.113782 0.120295 0.121952 0.125407 0.129758 0.132302 0.136845 0.139293 0.142094 0.148311 0.151719 0.153409 0.156150 0.161434 0.170716 0.175260 0.178648 0.183447 0.188146 0.191026 0.199622 0.202097 0.205117 0.213284 0.213545 0.216907 0.221270 0.221708 0.233534 0.237760 0.242679 0.251435 0.258205 0.262343 0.270198 0.271310 0.275253 0.277061 0.278806 0.283649 0.285779 0.297923 0.304561 0.310112 0.316492 0.320209 0.329094 0.331473 0.337535 0.340002 0.342980 0.344124 0.346750 0.348747 0.355250 0.362602 0.364242 0.366679 0.371917 0.374420 0.376776 0.383603 0.387663 0.389213 0.391388 0.392309 0.397722 0.403178 0.408763 0.414075 0.415785 0.419355 0.421487 0.427879 0.432041 0.438572 0.445265 0.445893 0.453792 0.454847 0.471137 0.473566 0.478788 0.486622 0.493990 0.496454 0.504348 0.513525 0.518153 0.527121 0.532292 0.536239 0.542117 0.556182 0.570739 0.571579 0.577834 0.589324 0.599931 0.603583 0.615416 0.622883 0.628009 0.632806 0.645931 0.649748 0.678394 0.687688 0.695347 0.697481 0.710358 0.720095 0.730984 0.745023 0.756984 0.775110 0.782124 0.786708 0.808177 0.812001 0.818758 0.837408 0.849383 0.858985 0.875686 0.882391 0.887083 0.904851 0.911302 0.911716 0.928033 0.931222 0.935612 0.946446 0.953340 0.961121 0.971760 0.982783 0.991708 0.998612 1.020220 1.037519 1.044787 1.061159 1.087523 1.096117 1.103440 1.109272 1.130103 1.131303 1.135074 1.145303 1.152251 1.168484 1.180048 1.187932 1.197255 1.210862 1.223155 1.233852 1.271264 1.274010 1.296815 1.307921 1.323991 1.338188 1.381568 1.413971 1.451632 1.458566 1.471508 1.492079 1.513944 1.549783 1.661296 1.701933 1.831441 22.300125 22.322113 22.410022 22.476519 22.502291 22.510858 22.554763 22.566336 22.570701 22.581277 22.582558 22.596538 22.624836 22.647538 22.650899 22.660440 22.674632 22.676397 22.685995 22.687982 22.745694 22.778459 22.788882 31.485457 31.536774 41.518253 41.560124 41.570209 29.115330 29.116881 29.117540 22.045268 22.045759 15.956983 15.956636 15.957211 15.957203 15.954070 15.955328 15.957689 15.957334 15.955221 15.953807 15.956108 15.955270 15.952525 15.954059 15.955021 15.956923 15.956158 15.956615 15.955720 15.955512 15.954975 15.954173 15.956258 2.456906 2.543250 2.558617 1.821945 2.035092 1.505756 1.558050 1.568328 1.523008 1.623801 1.594720 1.610461 1.673608 1.615517 1.639493 1.629998 1.602783 1.528251 1.512884 1.532510 1.450409 1.550955 1.522217 1.447743 1.827775 1.239738 1.339908 1.146280 1.270264 1.296245 1.405101 1.307979 1.245032 1.412606 1.227908 1.421786 1.357261 1.414504 1.282783 1.468309 1.348420 1.340777 1.357512 1.207646 1.498699 1.633193 1.410743 1.614147 1.634757 1.439035 1.367350 1.663328 1.456289 1.372690 1.549077 1.458360 1.574621 1.395012 1.175508 1.428967 1.571704 1.557553 1.721414 1.786448 1.364089 1.174876 2.363586 1.327270 1.856660 2.295653 1.478865 1.666053 1.438169 2.231782 1.388897 1.568309 1.835819 1.694586 1.919699 1.310704 1.225599 1.253460 1.377493 1.546855 1.311030 1.464639 1.299805 1.399058 1.586882 1.459828 1.365173 1.326006 1.588752 1.412185 1.142134 1.458937 1.281601 1.369491 1.203480 1.432757 1.303034 1.370110 1.473918 1.351154 1.577178 1.458346 1.537159 1.411193 1.383576 1.477802 1.485515 1.572386 1.546770 1.519122 1.223000 1.594391 1.207448 1.378042 1.326745 1.468417 1.434087 1.590460 1.441763 1.396894 1.582362 1.716208 1.640197 1.599779 1.572326 1.807488 1.775693 1.395509 1.578498 1.526384 1.637318 1.762026 1.390287 1.633996 1.714057 1.874144 2.139922 1.686723 1.684854 1.674814 1.740787 1.793919 1.693958 1.832564 2.103448 1.741728 1.980798 1.987714 1.828933 1.631216 1.869926 1.746043 1.782886 2.383989 1.814945 1.998900 1.952887 2.019811 2.046219 2.123724 1.978847 2.195980 2.081556 2.190082 2.342716 2.150132 2.037795 1.947284 2.208284 2.072171 2.198718 2.161633 2.121759 2.188122 1.892560 2.140195 2.189440 2.519853 1.983653 2.296202 2.040103 2.013884 2.210460 2.068692 1.929673 2.210581 2.678401 2.864284 2.966365 2.347050 2.273870 2.007401 2.043413 2.089650 2.287475 2.363681 2.549696 2.706035 2.635529 2.331143 2.395061 2.312999 2.342729 2.456030 2.463780 2.554914 2.708023 3.005543 2.635820 2.690005 2.489311 2.567309 2.804616 2.817106 2.896807 2.809386 2.898893 2.843224 2.970510 2.855136 2.910306 2.909750 2.879569 2.855197 2.878179 2.898431 2.980305 2.945386 2.846624 2.867474 2.882902 2.874187 2.948227 2.722490 2.805302 2.781853 2.723941 2.737006 2.804094 2.868794 2.865481 2.744053 2.736405 2.913302 2.763066 2.988321 2.808835 2.805134 2.880900 2.933479 2.839748 3.058027 2.998845 2.864154 2.880507 3.266772 3.397482 3.053369 3.224468 3.392176 3.606313 5.061983 5.164978 5.352727 57.408795 57.408313 57.405281 57.414685 57.408046 57.409009 57.406436 57.409419 57.405502 57.403913 57.405950 57.408450 57.400176 57.396828 57.388299 57.371611 57.394009 57.396969 57.392565 57.397290 57.393120 57.381620 57.382326 80.072430 80.071944 105.847437 105.840259 105.844079 1.217231216783D+03 PT13959.100S 2018-04-12T22:02:55.000+02:00 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 O O O N N 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 -0.228709 -0.165279 -0.225767 -0.141887 -0.405891 -0.110507 -0.130120 -0.109152 -0.454971 -0.430751 -0.592205 -0.625650 0.169639 0.445824 0.067693 0.092311 -0.445155 0.304925 0.212021 -0.421161 -0.407784 -0.346043 -0.353364 -0.263873 -0.215192 -0.229849 -0.251663 -0.239839 0.244839 0.281370 0.291189 0.239037 0.227618 0.213546 0.265184 0.267093 0.265175 0.242413 0.218239 0.282812 0.303818 0.228343 0.253157 0.282815 0.235940 0.225444 0.227174 0.232524 0.242277 0.232391 0.00000 -10.03200 -9.99745 -9.97317 -9.95711 -9.94909 -9.94367 -9.93646 -9.93477 -9.92931 -9.92054 -9.91974 -9.91681 -9.91537 -9.91433 -9.91372 -9.91369 -9.91223 -9.91115 -9.91050 -9.90969 -9.90961 -9.90878 -9.90840 -1.00709 -0.94506 -0.94132 -0.90927 -0.86209 -0.78054 -0.77387 -0.76164 -0.74893 -0.71355 -0.70073 -0.68124 -0.67906 -0.67787 -0.66931 -0.64477 -0.60670 -0.59138 -0.57523 -0.56493 -0.55220 -0.54678 -0.54116 -0.51619 -0.50929 -0.49977 -0.49679 -0.48243 -0.46006 -0.45298 -0.44732 -0.43988 -0.43264 -0.42490 -0.42116 -0.40731 -0.40436 -0.40170 -0.39622 -0.39251 -0.38860 -0.38343 -0.38091 -0.37547 -0.37360 -0.36919 -0.36180 -0.35679 -0.35364 -0.34671 -0.34203 -0.33780 -0.32708 -0.32400 -0.31588 -0.31432 -0.31109 -0.30814 -0.30556 -0.30227 -0.29767 -0.29187 -0.26219 -0.25111 -0.23312 -0.22968 -0.22881 -0.21254 -0.20982 -0.19641 -0.18946 -0.06467 -0.05685 -0.05042 -0.04139 -0.02277 -0.00577 0.01112 0.03344 0.03880 0.05483 0.06616 0.07815 0.08501 0.09182 0.09424 0.09988 0.10205 0.10569 0.10858 0.11228 0.11378 0.12030 0.12195 0.12541 0.12976 0.13230 0.13684 0.13929 0.14209 0.14831 0.15172 0.15341 0.15615 0.16143 0.17072 0.17526 0.17865 0.18345 0.18815 0.19103 0.19962 0.20210 0.20512 0.21328 0.21355 0.21691 0.22127 0.22171 0.23353 0.23776 0.24268 0.25144 0.25821 0.26234 0.27020 0.27131 0.27525 0.27706 0.27881 0.28365 0.28578 0.29792 0.30456 0.31011 0.31649 0.32021 0.32909 0.33147 0.33754 0.34000 0.34298 0.34412 0.34675 0.34875 0.35525 0.36260 0.36424 0.36668 0.37192 0.37442 0.37678 0.38360 0.38766 0.38921 0.39139 0.39231 0.39772 0.40318 0.40876 0.41408 0.41578 0.41935 0.42149 0.42788 0.43204 0.43857 0.44527 0.44589 0.45379 0.45485 0.47114 0.47357 0.47879 0.48662 0.49399 0.49645 0.50435 0.51353 0.51815 0.52712 0.53229 0.53624 0.54212 0.55618 0.57074 0.57158 0.57783 0.58932 0.59993 0.60358 0.61542 0.62288 0.62801 0.63281 0.64593 0.64975 0.67839 0.68769 0.69535 0.69748 0.71036 0.72010 0.73098 0.74502 0.75698 0.77511 0.78212 0.78671 0.80818 0.81200 0.81876 0.83741 0.84938 0.85898 0.87569 0.88239 0.88708 0.90485 0.91130 0.91172 0.92803 0.93122 0.93561 0.94645 0.95334 0.96112 0.97176 0.98278 0.99171 0.99861 1.02022 1.03752 1.04479 1.06116 1.08752 1.09612 1.10344 1.10927 1.13010 1.13130 1.13507 1.14530 1.15225 1.16848 1.18005 1.18793 1.19726 1.21086 1.22316 1.23385 1.27126 1.27401 1.29682 1.30792 1.32399 1.33819 1.38157 1.41397 1.45163 1.45857 1.47151 1.49208 1.51394 1.54978 1.66130 1.70193 1.83144 22.30013 22.32211 22.41002 22.47652 22.50229 22.51086 22.55476 22.56634 22.57070 22.58128 22.58256 22.59654 22.62484 22.64754 22.65090 22.66044 22.67463 22.67640 22.68600 22.68798 22.74569 22.77846 22.78888 31.48546 31.53677 41.51825 41.56012 41.57021 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 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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 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 46 H 1S 2S 47 H 1S 2S 48 H 1S 2S 49 H 1S 2S 50 H 1S 2S 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 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 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 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S|49 H 1S|2S|50 H 1S|2S 1.13246 0.85918 0.95437 0.91589 1.17633 1.08991 1.12889 0.37701 0.26214 0.34012 1.13255 0.85913 0.98170 0.84124 1.03629 1.27377 1.06390 0.32253 0.41653 0.26352 1.13252 0.85919 0.97074 0.87399 1.11312 1.19260 1.06844 0.33780 0.43430 0.29609 1.15920 0.83103 0.81506 0.73136 0.99203 1.01681 1.06650 0.12225 0.16708 0.25289 1.15912 0.83116 0.82595 0.72572 1.00724 1.02324 1.09221 0.17842 0.21975 0.34055 1.17432 0.81411 0.72222 0.58057 0.90512 0.83972 0.87803 0.13988 0.01128 0.07660 1.17446 0.81384 0.73782 0.64558 0.86839 0.90780 0.76500 0.11906 0.00476 0.07658 1.17434 0.81393 0.72951 0.63126 0.80295 0.91708 0.87881 0.00493 0.08481 0.07817 1.17427 0.81419 0.72271 0.63645 0.88554 0.88666 0.89482 0.13863 0.12559 0.13667 1.17427 0.81419 0.72845 0.65752 0.98138 0.79815 0.86969 0.23250 0.04739 0.11726 1.17424 0.81415 0.72554 0.66962 0.92149 0.91132 0.85538 0.22917 0.17724 0.10112 1.17424 0.81408 0.71691 0.71165 0.86647 0.92339 0.89086 0.09188 0.26233 0.15533 1.17468 0.81393 0.80295 0.27235 0.77533 0.79648 0.84990 0.12816 0.11117 0.09516 1.17427 0.81397 0.74114 0.39182 0.88441 0.87774 0.85777 -0.15968 -0.08258 0.07419 1.17452 0.81398 0.78813 0.27134 0.80813 0.83187 0.85202 0.08951 0.15419 0.10495 1.17430 0.81381 0.74744 0.49478 0.88474 0.89714 0.84378 -0.04836 0.01375 0.08359 1.17434 0.81413 0.74985 0.55039 0.82228 0.93899 0.83656 0.17055 0.19511 0.18683 1.17436 0.81390 0.75433 0.44244 0.79730 0.89893 0.90754 0.21297 -0.10079 -0.17169 1.17433 0.81395 0.75943 0.31199 0.91834 0.81398 0.86155 -0.04558 0.04983 0.11594 1.17436 0.81401 0.74865 0.55306 0.89770 0.88323 0.83648 0.13486 0.14285 0.22893 1.17441 0.81401 0.75441 0.56332 0.75003 0.90114 0.95298 0.21399 0.06214 0.19573 1.17439 0.81395 0.75297 0.57362 0.76032 0.94353 0.90726 0.22829 0.20577 0.01458 1.17433 0.81415 0.74638 0.53479 0.88667 0.89598 0.84745 0.10514 0.12525 0.21799 1.17440 0.81415 0.75182 0.52586 0.88448 0.89654 0.82634 0.04184 0.18084 0.16318 1.17441 0.81418 0.75375 0.53063 0.90533 0.87424 0.82214 0.14949 0.04149 0.15151 1.17441 0.81415 0.75507 0.52534 0.76526 0.92653 0.91363 0.24345 0.15120 -0.04104 1.17441 0.81414 0.75522 0.52590 0.76161 0.90194 0.94107 0.22482 -0.01966 0.16273 1.17443 0.81416 0.75689 0.53318 0.75771 0.91554 0.92433 0.23605 0.07426 0.04738 0.51621 0.24185 0.51572 0.20354 0.51352 0.19323 0.51166 0.25739 0.51267 0.26763 0.51540 0.27377 0.50570 0.22087 0.50568 0.22893 0.50797 0.22890 0.51039 0.25086 0.51474 0.26447 0.51341 0.20910 0.49306 0.19693 0.51672 0.26382 0.51276 0.22391 0.51062 0.18728 0.51449 0.25470 0.51608 0.26115 0.51570 0.25917 0.51575 0.25473 0.51531 0.24857 0.51575 0.25375 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 O O O N N 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 -0.236297 -0.191166 -0.278778 -0.154203 -0.403378 -0.141839 -0.113283 -0.115794 -0.415537 -0.420797 -0.579285 -0.607124 0.179893 0.426955 0.111368 0.095033 -0.439039 0.270700 0.226239 -0.414138 -0.382143 -0.374668 -0.348134 -0.259449 -0.217159 -0.228002 -0.242171 -0.233935 0.241932 0.280734 0.293247 0.230952 0.219700 0.210835 0.273426 0.265387 0.263132 0.238752 0.220791 0.277487 0.310004 0.219459 0.263327 0.302098 0.230818 0.222777 0.225128 0.229514 0.236122 0.230508 0.00000 -2.45697867e+00 -6.77921077e-01 -1.27608267e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -6.2450 -1.7231 -0.3243 6.4865 -175.3715 -141.2456 -174.1161 -3.4731 -3.7315 -23.1704 -11.7938 22.3321 -10.5384 -3.4731 -3.7315 -23.1704 -134.8779 -58.6942 5.7666 -12.5777 -27.4900 89.0100 -39.4063 -46.9675 -23.0391 -11.2081 -8551.6740 -4141.3797 -1913.9818 637.3338 1.9664 435.4526 -153.9735 155.2644 -130.9278 -1938.4705 -1834.1802 -1091.3848 -191.8631 -84.0113 147.2858 0 -1223.2684197 9.886E-9 1.742E-5 -8.7683759,16.6034019,-7.835026,-2.582175,-2.7742588,-17.2266122 C01 [X(C23H22N2O3)] -2.4569787 -0.6779211 -0.1276083 @ 0.000033022 -0.000020969 0.000030212 0.000011278 -0.000022024 -0.000031186 0.000022219 -0.000014409 -0.000019419 -0.000006761 -0.000041750 0.000011185 -0.000010190 -0.000009494 -0.000024847 0.000012307 0.000009316 0.000007898 -0.000036588 -0.000005063 -0.000046514 0.000024552 0.000053898 0.000009542 0.000005542 -0.000006606 0.000000009 0.000023435 0.000017799 0.000009674 0.000028586 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0.000002055 0.000014767 -0.000001978 0.000007294 0.000003267 0.000005161 0.000000419 0.000001166 -0.000000001 -0.000003009 -0.000003623 -0.000005514 -0.000010894 0.000004007 -0.000000267 -0.000001310 0.000004303 -0.000002773 0.000002955 -0.000001893 0.000002800 0.000013550 -0.000002803 -0.000005158 -0.000011054 -0.000000355 -0.000002433 -0.000007883 -0.000002178 -0.000002946 -0.000010971 0.000002062 0.000002229 0.000003914 -0.000002048 -0.000000361 0.000004337 0.000001437 -0.000000594 0.000002693 352.2576999999998 AuxInfo=1/0/N:28,26,27,24,25,21,22,20,23,9,10,12,11,17,18,6,14,16,19,8,13,7,15,5,4,2,3,1/E:(2,3)(6,7)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,14.3,15.3,17.3,18.3,19.3,21.3,23.3,26.1,27.1/rA:50OO1O1NNCCCCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s1s6;s4s7;s6;s4s9;s6;s8;s1s2s11;s12;s3s4;s14;s5s14;s15;s5s16;s16;s18;s18;s19;s20;s23s24;s21;s22;s26s27;s6;s7;s8;s9;s9;s10;s10;s11;s11;s12;s12;s17;s5;s20;s21;s22;s23;s24;s25;s26;s27;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2022 CBGUSER 000289995 EM64L-G09RevD.01 12-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 144 C1[X(C23H22N2O3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 352.2576999999998 0 1 AuxInfo=1/0/N:28,26,27,24,25,21,22,20,23,9,10,12,11,17,18,6,14,16,19,8,13,7,15,5,4,2,3,1/E:(2,3)(6,7)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,14.3,15.3,17.3,18.3,19.3,21.3,23.3,26.1,27.1/rA:50OO1O1NNCCCCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s1s6;s4s7;s6;s4s9;s6;s8;s1s2s11;s12;s3s4;s14;s5s14;s15;s5s16;s16;s18;s18;s19;s20;s23s24;s21;s22;s26s27;s6;s7;s8;s9;s9;s10;s10;s11;s11;s12;s12;s17;s5;s20;s21;s22;s23;s24;s25;s26;s27;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-25742.inp" -scrdir="/scratch/" chk=000289995-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 000289995 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 16 16 16 14 14 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 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 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 0 0 0 2 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000330 0.000068 0.090552 0.024468 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.733236e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2562.1770688203 324 760 324 99 99 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 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 0 352.2576999999998 AuxInfo=1/0/N:28,26,27,24,25,21,22,20,23,9,10,12,11,17,18,6,14,16,19,8,13,7,15,5,4,2,3,1/E:(2,3)(6,7)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,14.3,15.3,17.3,18.3,19.3,21.3,23.3,26.1,27.1/rA:50OO1O1NNCCCCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s1s6;s4s7;s6;s4s9;s6;s8;s1s2s11;s12;s3s4;s14;s5s14;s15;s5s16;s16;s18;s18;s19;s20;s23s24;s21;s22;s26s27;s6;s7;s8;s9;s9;s10;s10;s11;s11;s12;s12;s17;s5;s20;s21;s22;s23;s24;s25;s26;s27;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.326613 0.000000 5.069963 6.683209 0.000000 3.107057 5.061430 2.328249 0.000000 5.599801 7.573621 7.732306 5.902025 0.000000 2.409409 3.624603 5.038479 2.942476 6.063640 0.000000 1.507576 3.561316 4.778402 2.487776 4.826007 1.555101 0.000000 2.479750 4.746464 3.689225 1.479244 4.519972 2.641159 1.535934 0.000000 3.139490 4.187721 4.018684 2.464065 7.126493 1.550565 2.575605 2.990339 0.000000 3.736715 5.307376 2.779763 1.479684 6.787238 2.566590 2.938855 2.503273 1.541493 0.000000 2.400558 2.512779 6.158037 4.176115 6.798866 1.547805 2.394066 3.811171 2.561000 3.901588 0.000000 3.848247 6.090846 4.417011 2.519465 3.751706 3.411233 2.566664 1.572534 3.883183 3.157595 4.752802 0.000000 1.418685 1.239546 5.932888 4.074582 6.672813 2.426222 2.378016 3.666374 3.180375 4.272414 1.536264 4.934863 0.000000 4.266431 6.451433 5.801827 3.861258 2.288545 4.170027 3.103025 2.571130 5.035637 4.573284 5.245247 1.509863 5.353790 0.000000 3.991721 5.820539 1.274551 1.399216 6.599698 4.275986 3.719350 2.554143 3.589112 2.476875 5.373884 3.472609 5.022576 4.751884 0.000000 4.806843 6.717854 7.039848 4.947386 2.283079 4.405201 3.607936 3.629315 5.549264 5.386290 5.278178 2.654296 5.625069 1.455063 6.013359 0.000000 4.839490 7.017981 6.361703 4.646046 1.401766 5.304946 4.005682 3.357085 6.152429 5.628724 6.231399 2.595645 6.056489 1.396903 5.249825 2.284661 0.000000 4.152045 5.996754 2.412477 2.508665 6.331078 5.149869 4.201375 3.017868 4.759716 3.858214 6.054549 3.976459 5.363811 4.911884 1.509969 6.268944 5.007208 0.000000 5.602558 7.421171 8.113695 6.079194 1.399291 5.630711 4.654089 4.674180 6.844997 6.696302 6.306154 3.805766 6.456103 2.335993 7.015479 1.441008 2.284936 7.009681 0.000000 5.178576 6.808811 7.560156 5.405971 3.619328 4.184866 3.884575 4.250174 5.400092 5.471227 4.976682 3.352688 5.684725 2.645367 6.639408 1.421708 3.692003 7.145822 2.463423 0.000000 5.526690 7.381322 2.929878 3.678692 6.835606 6.468122 5.494898 4.170104 6.030549 4.941379 7.447924 4.780768 6.771483 5.626440 2.505979 7.061162 5.502928 1.418841 7.685585 8.050446 0.000000 3.483064 5.126889 3.588321 3.109540 6.187129 5.104175 3.981901 3.194851 4.979435 4.483765 5.686215 4.419648 4.692316 5.068335 2.571176 6.303429 5.021312 1.420759 6.888914 7.215960 2.452113 0.000000 6.574259 8.132434 9.446783 7.343136 2.553599 6.490941 5.682969 5.934850 7.824102 7.837920 6.974867 5.098714 7.233358 3.688995 8.353478 2.501530 3.670858 8.379132 1.412314 2.884012 9.087471 8.185069 0.000000 6.193195 7.557504 8.957043 6.773007 4.176197 5.255749 5.042843 5.580746 6.571470 6.796370 5.773339 4.740083 6.530708 3.858598 8.020403 2.438880 4.652361 8.475715 2.798847 1.407965 9.382407 8.445132 2.470969 0.000000 6.815629 8.177560 9.803068 7.621441 3.765955 6.308026 5.825019 6.294964 7.683319 7.859375 6.717741 5.455990 7.247444 4.261149 8.777014 2.835750 4.643802 9.016820 2.411337 2.468802 9.839635 8.870790 1.409392 1.427166 0.000000 6.214155 7.956703 4.286472 4.897956 7.145542 7.511534 6.379341 5.151417 7.213729 6.242811 8.351611 5.766634 7.488288 6.348845 3.813383 7.766126 5.933838 2.455440 8.169513 8.886067 1.410922 2.831127 9.542625 10.149167 10.439620 0.000000 4.502452 5.928632 4.755411 4.489722 6.547622 6.382012 5.144016 4.409220 6.363837 5.889469 6.833676 5.483350 5.683438 5.876218 3.854944 7.101295 5.508517 2.453900 7.444017 8.153570 2.824230 1.412992 8.707097 9.306410 9.550443 2.447837 0.000000 5.787781 7.325280 5.042826 5.228550 7.009511 7.477288 6.233479 5.252567 7.358789 6.644970 8.086952 6.073690 7.022979 6.462549 4.343355 7.785771 5.937102 2.837625 8.057483 8.934704 2.448377 2.452769 9.364014 10.115562 10.305302 1.415534 1.414281 0.000000 3.350752 4.560055 5.618466 3.525012 5.922069 1.105042 2.192921 3.101582 2.191649 2.957590 2.213617 3.354473 3.370613 3.999552 4.916086 3.969103 5.280388 5.866025 5.283351 3.454067 7.096562 5.952051 6.030683 4.479896 5.670239 8.183490 7.222315 8.241046 0.000000 2.105475 3.965198 5.734209 3.420840 4.044060 2.202946 1.105248 2.163523 3.518943 3.883219 2.772927 2.654919 2.848826 2.623892 4.625203 2.787125 3.489180 4.946794 3.716205 3.087770 6.148421 4.638954 4.648188 4.129146 4.796872 6.918526 5.633086 6.697189 2.434439 0.000000 2.545935 4.839331 3.924500 2.109188 4.223549 3.521121 2.143922 1.100804 3.903965 3.424179 4.436062 2.159696 3.928556 2.722988 2.664137 3.918347 3.028066 2.523195 4.673758 4.808245 3.618675 2.422653 5.984933 6.067454 6.564180 4.374473 3.463146 4.313013 4.076157 2.560621 0.000000 2.949097 3.604707 3.956390 2.726400 7.678679 2.189197 2.941481 3.394559 1.106889 2.159955 2.647301 4.587638 2.835977 5.705946 3.562177 6.307546 6.678970 4.589677 7.511275 6.271898 5.912664 4.635146 8.512702 7.418904 8.450839 7.013584 5.975978 7.043544 3.089214 3.971659 4.086519 0.000000 4.125149 4.835996 4.689849 3.423788 7.934772 2.184923 3.517992 3.992546 1.106375 2.180257 2.966842 4.657933 3.908817 5.804682 4.480598 6.161722 7.017263 5.757892 7.515738 5.783363 6.972210 6.053856 8.396605 6.863650 8.089108 8.207002 7.444660 8.415393 2.436236 4.332326 4.963537 1.782129 0.000000 4.415506 6.097241 3.389668 2.138145 6.551316 2.871330 3.300070 2.790964 2.195148 1.109074 4.359853 2.850664 4.969510 4.266556 3.149722 4.970993 5.443465 4.505501 6.348422 4.937155 5.436294 5.246136 7.448015 6.261938 7.388954 6.763071 6.615636 7.273175 2.838607 4.025228 3.810722 3.089731 2.511172 0.000000 4.539681 5.909193 2.259966 2.089237 7.749983 3.530537 3.954093 3.415150 2.201673 1.101748 4.715163 4.076038 5.005096 5.545002 2.485671 6.434274 6.526460 3.975023 7.733765 6.533466 4.913760 4.764890 8.904131 7.861773 8.939247 6.265794 6.148415 6.792877 3.954309 4.946059 4.192871 2.479857 2.560528 1.780608 0.000000 2.976988 2.968519 7.101282 4.986063 6.583285 2.215174 2.845462 4.357492 3.505387 4.760877 1.107121 5.069369 2.157849 5.273956 6.244630 5.014047 6.239218 6.844352 5.924185 4.560275 8.213516 6.412277 6.392602 5.124400 6.014086 9.059089 7.473558 8.734764 2.452479 2.786485 4.937000 3.734464 3.807259 5.046488 5.657901 0.000000 3.268534 2.779335 6.485151 4.752819 7.882873 2.240733 3.372975 4.665775 2.706096 4.220910 1.101748 5.629992 2.177128 6.251819 5.874426 6.282714 7.284504 6.675588 7.357434 5.862015 8.074507 6.356605 7.985933 6.608508 7.629128 9.027749 7.534646 8.793726 2.806168 3.853953 5.338852 2.619549 2.770661 4.727334 4.851732 1.786357 0.000000 4.617618 6.898705 3.999214 2.645233 4.143330 4.304137 3.486960 2.161734 4.470627 3.403571 5.696672 1.106043 5.787497 2.164472 3.192321 3.455034 2.848379 3.637142 4.444991 4.251628 4.154744 4.370949 5.788913 5.616375 6.259579 5.178895 5.364946 5.710682 4.297440 3.700583 2.496744 5.116207 5.230350 3.061052 4.100683 6.106939 6.514955 0.000000 4.267483 6.332826 4.686755 2.824359 4.416635 3.142754 2.816683 2.213143 3.564016 2.906156 4.596043 1.105900 5.113611 2.152892 3.943712 2.793969 3.453477 4.754288 4.151220 3.013410 5.589579 5.281138 5.282655 4.411050 5.363948 6.689694 6.445352 7.066906 2.786895 2.924128 3.084630 4.466899 4.117110 2.276766 3.849867 4.879748 5.365118 1.772129 0.000000 5.091037 7.305743 6.066717 4.658839 2.173194 5.841157 4.452401 3.545145 6.504760 5.829167 6.782849 3.007152 6.421367 2.250479 4.971946 3.354630 1.089076 4.472116 3.311148 4.744060 4.758183 4.515001 4.652763 5.740408 5.703113 5.030786 4.819557 5.060253 5.964404 4.136221 2.953157 6.917742 7.440901 5.752187 6.609720 6.918414 7.814123 2.930152 4.010775 0.000000 6.309598 8.208425 8.460982 6.730415 1.017545 6.989889 5.688163 5.364399 8.053989 7.703957 7.643401 4.681390 7.398147 3.264603 7.315387 3.268190 2.155431 6.876698 2.155244 4.548799 7.263547 6.647665 2.917431 4.934864 4.280520 7.390364 6.806306 7.168916 6.897799 4.906567 4.924268 8.547286 8.895587 7.509542 8.640892 7.402189 8.738794 4.970810 5.402515 2.551407 0.000000 5.019222 6.595993 7.040493 4.939543 4.478014 3.559225 3.617975 4.010393 4.637977 4.741973 4.498432 3.178685 5.415282 2.989853 6.238560 2.195017 4.262692 6.959706 3.467594 1.096921 7.919455 7.147539 3.980730 2.177092 3.461589 8.892299 8.226227 9.032715 2.664512 3.075608 4.782178 5.597444 4.885486 4.126343 5.772295 4.205437 5.266570 4.084821 2.521501 5.229645 5.457537 0.000000 6.225053 8.127090 2.694268 3.897072 7.279478 6.816706 5.994934 4.575146 6.233706 4.958505 7.938188 4.951516 7.432583 5.926729 2.672915 7.367361 5.909775 2.169330 8.077210 8.292277 1.095084 3.437065 9.488987 9.657015 10.187547 2.185264 3.918502 3.446231 7.343141 6.674288 4.230156 6.219819 7.071903 5.316050 4.787669 8.727517 8.515116 4.155469 5.628641 5.203165 7.752346 8.081434 0.000000 2.500524 4.031258 3.880810 2.918116 6.162384 4.327866 3.268215 2.886052 4.316195 4.146825 4.717003 4.329846 3.631114 4.960735 2.807757 6.033516 5.092017 2.188971 6.683256 6.805837 3.448690 1.096064 7.900051 7.985731 8.468562 3.926929 2.175327 3.442566 5.263768 3.976442 2.271823 3.883441 5.399017 4.992258 4.544224 5.450753 5.372776 4.543051 5.090184 4.799151 6.694095 6.699783 4.344565 0.000000 7.339343 8.835279 10.289516 8.229511 2.900663 7.475030 6.575270 6.793604 8.820179 8.820918 7.881000 6.000287 8.020430 4.529209 9.164143 3.499021 4.221264 9.051765 2.196036 3.979702 9.684846 8.781674 1.095705 3.466645 2.184235 10.006680 9.155578 9.754287 7.073300 5.530310 6.713150 9.458519 9.432531 8.466752 9.879487 7.271002 8.907072 6.616972 6.280770 5.073348 2.877512 5.076376 10.128480 8.542109 0.000000 6.753831 7.904568 9.516960 7.346212 5.270837 5.528864 5.604566 6.269526 6.809731 7.165990 5.945735 5.483238 6.897671 4.792861 8.653841 3.434715 5.694673 9.238389 3.894227 2.171736 10.198048 9.233635 3.451501 1.095634 2.181226 11.037155 10.168788 11.025313 4.637864 4.770981 6.869051 7.691610 6.934326 6.586909 8.202421 5.223568 6.645404 6.375686 4.980780 6.777829 6.025810 2.504537 10.434594 8.708814 4.356638 0.000000 7.728332 8.915225 10.876553 8.677424 4.697649 7.198900 6.800464 7.356180 8.606137 8.864449 7.479724 6.543704 8.049683 5.355044 9.853011 3.931058 5.680880 10.092405 3.409715 3.451337 10.923695 9.904209 2.169221 2.184048 1.095519 11.498820 10.553874 11.325521 6.528886 5.758252 7.623748 9.368285 8.950574 8.383704 9.945811 6.677057 8.338898 7.348419 6.410568 6.720791 5.073996 4.352582 11.280896 9.469916 2.510222 2.496994 0.000000 7.292629 9.052007 4.977240 5.816646 7.772160 8.514149 7.391662 6.097709 8.177471 7.110979 9.409646 6.550361 8.576921 7.094632 4.679783 8.524151 6.592360 3.446506 8.866196 9.682564 2.175073 3.926778 10.237211 10.939367 11.186273 1.095676 3.441765 2.181474 9.137899 7.899871 5.347894 8.011890 9.138978 7.555847 7.066907 10.111500 10.084670 5.843478 7.457735 5.620347 7.941477 9.709279 2.518624 5.022515 10.652797 11.847701 12.242088 0.000000 4.537313 5.646048 5.680930 5.197547 6.778736 6.678385 5.417879 4.958536 6.807303 6.551902 6.897246 6.105566 5.595402 6.334426 4.738011 7.427556 5.906236 3.443351 7.653387 8.464033 3.919506 2.172382 8.821330 9.519355 9.677469 3.442485 1.095491 2.181404 7.562727 5.811001 3.990957 6.340444 7.891965 7.319548 6.878556 7.461038 7.598071 6.137178 7.067128 5.287702 6.959875 8.605774 5.013441 2.494668 9.199404 10.379154 10.628165 4.349941 0.000000 6.639978 8.049826 6.108312 6.306998 7.547434 8.460133 7.166726 6.248590 8.403905 7.731210 8.989422 7.025225 7.846528 7.273589 5.438787 8.554743 6.596232 3.933552 8.680798 9.760672 3.441553 3.445225 9.938493 10.882777 10.961489 2.182013 2.180973 1.095929 9.228874 7.552753 5.257864 8.058638 9.469647 8.354936 7.884801 9.590841 9.710376 6.664980 8.051300 5.665741 7.570716 9.935936 4.354154 4.345837 10.227000 11.827007 11.950329 2.514403 2.515084 0.000000 C23H22N2O3 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 0 352.2576999999998 AuxInfo=1/0/N:28,26,27,24,25,21,22,20,23,9,10,12,11,17,18,6,14,16,19,8,13,7,15,5,4,2,3,1/E:(2,3)(6,7)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,14.3,15.3,17.3,18.3,19.3,21.3,23.3,26.1,27.1/rA:50OO1O1NNCCCCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s1s6;s4s7;s6;s4s9;s6;s8;s1s2s11;s12;s3s4;s14;s5s14;s15;s5s16;s16;s18;s18;s19;s20;s23s24;s21;s22;s26s27;s6;s7;s8;s9;s9;s10;s10;s11;s11;s12;s12;s17;s5;s20;s21;s22;s23;s24;s25;s26;s27;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2314868 0.1285801 0.1049040 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= 22578 NPrTT= 116094 LenC2= 19327 LenP2D= 59782. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 324 RedAO= T EigKep= 6.38D-04 NBF= 324 NBsUse= 324 1.00D-06 EigRej= -1.00D+00 NBFU= 324 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. 1 Closed 1 0 1 -1222.79427327433 -1222.61703700390 0.177236270422 -1223.05423494523 -0.437197941324 -1223.07512122323 -0.020886278006 -1223.24198707097 -0.166865847732 -1223.26609182549 -0.024104754520 -1223.26779987771 -0.001708052223 -1223.26834176228 -0.000541884571 -1223.26841248543 -0.000070723148 -1223.26841994069 -0.000007455260 -1223.26829437681 0.000125563875 -1223.26830917660 -0.000014799785 -1223.26830686115 0.000002315450 -1223.26830964197 -0.000002780826 -1223.26830968071 -0.000000038740 -1223.26830968298 -0.000000002268 -1223.26830968321 -0.000000000230 -1223.26830968321 0.000000000000 -1223.26830968322 -0.000000000010 -1223.26830968 19 1.217231803490e+03 -7.973220362463e+03 2.970543180469e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 338002 IEndB= 338002 NGot= 939524096 MDV= 939308035 LenX= 939308035 LenY= 939202618 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= 939523268 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= 740000000 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= 2.23D-14 1.00D-09 XBig12= 5.07D+02 1.09D+01. AX will form 150 AO Fock derivatives at one time. 150 vectors produced by pass 1 Test12= 2.23D-14 1.00D-09 XBig12= 1.41D+02 1.93D+00. 150 vectors produced by pass 2 Test12= 2.23D-14 1.00D-09 XBig12= 6.31D-01 6.20D-02. 150 vectors produced by pass 3 Test12= 2.23D-14 1.00D-09 XBig12= 3.04D-04 1.03D-03. 110 vectors produced by pass 4 Test12= 2.23D-14 1.00D-09 XBig12= 4.51D-08 1.97D-05. 10 vectors produced by pass 5 Test12= 2.23D-14 1.00D-09 XBig12= 5.19D-12 1.50D-07. 3 vectors produced by pass 6 Test12= 2.23D-14 1.00D-09 XBig12= 2.79D-15 3.18D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 723 with 153 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 261.18 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 300.553 -42.067 263.263 -9.909 -25.573 219.735 513.730 -102.164 496.852 -32.983 -73.328 450.218 (Enter /mnt/data/applications/G09/g09/l716.exe) PT11538.500S 2018-04-12T22:51:12.000+02:00 -18.80696 -18.76398 -18.72870 -14.05548 -14.03332 -10.03200 -9.99745 -9.97316 -9.95710 -9.94909 -9.94365 -9.93645 -9.93477 -9.92930 -9.92054 -9.91974 -9.91680 -9.91535 -9.91432 -9.91371 -9.91369 -9.91223 -9.91114 -9.91050 -9.90969 -9.90961 -9.90877 -9.90838 -1.00709 -0.94506 -0.94132 -0.90927 -0.86209 -0.78054 -0.77385 -0.76164 -0.74892 -0.71355 -0.70074 -0.68124 -0.67906 -0.67787 -0.66931 -0.64476 -0.60670 -0.59137 -0.57523 -0.56493 -0.55220 -0.54677 -0.54117 -0.51618 -0.50929 -0.49976 -0.49678 -0.48243 -0.46005 -0.45298 -0.44731 -0.43987 -0.43263 -0.42490 -0.42116 -0.40731 -0.40436 -0.40170 -0.39621 -0.39251 -0.38860 -0.38343 -0.38091 -0.37547 -0.37360 -0.36919 -0.36180 -0.35679 -0.35364 -0.34671 -0.34203 -0.33781 -0.32708 -0.32399 -0.31588 -0.31432 -0.31109 -0.30813 -0.30555 -0.30227 -0.29767 -0.29187 -0.26218 -0.25111 -0.23313 -0.22968 -0.22881 -0.21254 -0.20982 -0.19641 -0.18945 -0.06468 -0.05684 -0.05042 -0.04139 -0.02277 -0.00577 0.01112 0.03346 0.03880 0.05484 0.06617 0.07815 0.08502 0.09185 0.09424 0.09990 0.10206 0.10569 0.10858 0.11228 0.11378 0.12030 0.12196 0.12540 0.12976 0.13230 0.13685 0.13930 0.14210 0.14832 0.15172 0.15342 0.15615 0.16144 0.17072 0.17526 0.17864 0.18344 0.18815 0.19103 0.19963 0.20209 0.20513 0.21329 0.21355 0.21692 0.22128 0.22171 0.23352 0.23776 0.24269 0.25145 0.25820 0.26234 0.27021 0.27131 0.27529 0.27707 0.27881 0.28366 0.28580 0.29797 0.30457 0.31013 0.31651 0.32023 0.32912 0.33147 0.33753 0.34001 0.34299 0.34414 0.34676 0.34874 0.35526 0.36262 0.36427 0.36670 0.37193 0.37444 0.37679 0.38361 0.38770 0.38923 0.39138 0.39239 0.39774 0.40318 0.40878 0.41408 0.41578 0.41936 0.42150 0.42787 0.43204 0.43857 0.44528 0.44590 0.45380 0.45487 0.47114 0.47357 0.47883 0.48662 0.49399 0.49646 0.50439 0.51354 0.51819 0.52713 0.53230 0.53628 0.54214 0.55618 0.57074 0.57159 0.57786 0.58937 0.59997 0.60360 0.61543 0.62290 0.62803 0.63283 0.64600 0.64978 0.67838 0.68770 0.69535 0.69750 0.71036 0.72011 0.73098 0.74505 0.75698 0.77512 0.78214 0.78670 0.80819 0.81200 0.81876 0.83739 0.84937 0.85901 0.87570 0.88237 0.88708 0.90486 0.91131 0.91172 0.92803 0.93123 0.93561 0.94645 0.95334 0.96113 0.97177 0.98280 0.99173 0.99864 1.02022 1.03755 1.04481 1.06115 1.08753 1.09614 1.10345 1.10929 1.13011 1.13131 1.13509 1.14532 1.15226 1.16847 1.18004 1.18793 1.19729 1.21090 1.22318 1.23385 1.27127 1.27402 1.29682 1.30793 1.32399 1.33819 1.38156 1.41398 1.45165 1.45856 1.47154 1.49208 1.51395 1.54980 1.66129 1.70193 1.83142 22.30013 22.32212 22.41003 22.47652 22.50230 22.51086 22.55477 22.56634 22.57071 22.58128 22.58256 22.59654 22.62484 22.64754 22.65089 22.66044 22.67463 22.67640 22.68600 22.68798 22.74571 22.77846 22.78889 31.48547 31.53678 41.51825 41.56013 41.57020 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 O O O N N 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 -0.236419 -0.191194 -0.278834 -0.154261 -0.403375 -0.141867 -0.112866 -0.116046 -0.415429 -0.420902 -0.579263 -0.606880 0.179931 0.426809 0.111474 0.095386 -0.439041 0.270632 0.226149 -0.414332 -0.382072 -0.374615 -0.348026 -0.259479 -0.217142 -0.228022 -0.242121 -0.233949 0.241929 0.280635 0.293200 0.230909 0.219673 0.210859 0.273430 0.265358 0.263119 0.238748 0.220764 0.277510 0.310001 0.219457 0.263296 0.302066 0.230787 0.222766 0.225116 0.229500 0.236131 0.230500 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 O O O N N C C C C C C C C C C C C C C C C C C C C C C C -0.236419 -0.191194 -0.278834 -0.154261 -0.093374 0.100062 0.167769 0.177154 0.035153 0.063386 -0.050786 -0.147368 0.179931 0.426809 0.111474 0.095386 -0.161530 0.270632 0.226149 -0.194875 -0.118776 -0.072549 -0.117239 -0.036713 0.007974 0.001478 -0.005989 -0.003449 0.00000 -2.17895956e+00 -1.29757623e+00 -2.80652904e-01 3.00552625e+02 -4.20665810e+01 2.63263424e+02 -9.90932856e+00 -2.55727112e+01 2.19734577e+02 -11.1861 -6.8651 -5.3231 -0.0002 0.0005 0.0006 15.3169 20.8790 31.3208 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 15.1548 20.8586 31.2550 42.1258 46.3181 56.3411 81.7726 86.4680 101.1061 134.5823 155.5671 163.7098 197.5971 213.3413 216.6246 248.7211 254.3540 288.9236 306.5963 331.3252 350.6112 376.2566 407.6261 414.3216 421.2739 442.3709 458.4157 497.4195 509.9262 522.1678 528.2609 535.7718 546.4038 576.8527 582.2735 609.5256 613.5949 637.2583 649.7197 674.4879 684.8348 699.7253 712.2115 713.6080 747.5225 749.0114 751.9459 769.4937 783.1672 787.8515 812.5597 820.1945 849.2262 858.1777 866.8688 868.0149 877.4568 891.5015 930.0629 930.8566 944.1889 967.4485 971.2772 974.0224 986.5481 992.1555 1005.1889 1008.1173 1011.4553 1025.7225 1031.0980 1046.4731 1053.1529 1067.1263 1084.7584 1091.1419 1097.3037 1104.6109 1126.6654 1132.9221 1154.0822 1168.2249 1173.0365 1181.4112 1186.4578 1195.2841 1224.0767 1226.8266 1238.4359 1252.4919 1260.6364 1277.7725 1286.4061 1296.9051 1301.4059 1316.4011 1319.5928 1327.2216 1330.3342 1338.5195 1351.8329 1356.4776 1365.2560 1378.2317 1392.6919 1400.2105 1423.6043 1431.8012 1442.5894 1456.6395 1458.6038 1473.2759 1481.1397 1482.9985 1487.7891 1547.2036 1555.6399 1585.1610 1587.9220 1608.4550 1631.5165 1708.7662 2972.7860 2992.3010 2997.2165 3006.0128 3022.8578 3033.3765 3049.1150 3058.3481 3077.6928 3085.3211 3092.1022 3116.5726 3126.1041 3130.1103 3134.4352 3143.5989 3144.7568 3155.8106 3163.2857 3167.0009 3217.3000 3610.1815 5.1510 5.3657 6.2320 5.9795 6.1630 5.0446 5.4210 4.3819 5.7525 3.3252 4.9130 6.5081 5.4660 3.3312 4.1202 3.2947 3.8227 3.1086 5.6647 2.9571 7.2449 3.4881 2.9478 3.7411 2.8560 3.9393 3.7697 3.5410 3.4757 3.4632 1.3642 4.3140 5.3810 2.8125 5.4522 4.8579 5.7503 3.2337 5.9349 4.5731 4.8429 4.5081 1.6514 3.5762 3.3165 1.4336 4.8725 3.5946 2.5548 2.2601 2.0791 2.6088 1.4916 2.6082 2.5982 1.6504 3.5822 2.3129 2.5646 1.4414 1.4099 2.4304 1.3079 2.3894 2.5659 1.9889 1.4785 2.2572 2.4336 2.3909 2.2178 2.5410 2.3337 2.8928 1.6328 2.1722 1.9769 1.8369 1.6532 1.4569 1.4540 1.1958 1.0584 2.1165 1.4118 1.1262 1.7136 1.8489 2.4039 1.4644 1.7975 1.4010 1.4244 2.1343 1.3956 1.3552 1.3800 1.3809 1.5311 1.4747 1.6701 1.4400 1.6202 7.3732 4.8806 2.4064 2.2548 2.2375 1.0885 1.0874 4.1656 1.1266 2.1756 2.8241 1.1464 8.8039 5.8990 6.0971 6.1266 5.8845 6.8931 12.5321 1.0692 1.0603 1.0601 1.0658 1.0845 1.0875 1.1003 1.1002 1.0860 1.0935 1.0985 1.0868 1.0851 1.0876 1.0888 1.0945 1.0930 1.0962 1.0999 1.1013 1.0985 1.0810 0.0007 0.0014 0.0036 0.0063 0.0078 0.0094 0.0214 0.0193 0.0346 0.0355 0.0701 0.1028 0.1257 0.0893 0.1139 0.1201 0.1457 0.1529 0.3137 0.1913 0.5247 0.2909 0.2886 0.3784 0.2986 0.4542 0.4667 0.5162 0.5325 0.5564 0.2243 0.7296 0.9465 0.5514 1.0891 1.0634 1.2756 0.7737 1.4761 1.2258 1.3382 1.3005 0.4935 1.0730 1.0919 0.4739 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