Gaussian 09 GINC-KIMIK2103 CBGUSER 000146759 EM64L-G09RevD.01 20-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 356.1538999999998 0 1 AuxInfo=1/0/N:26,25,24,23,22,20,14,19,18,13,16,17,12,21,15,11,10,9,8,4,6,7,5,3,2,1/rA:54OOOOOOOOOOOCCCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;;s1;s4s12;s2s12;s1s3;s6s15;s7s13;s8s16;s9s18;s3s19;s2s5s17;s10s14;s11s20;s5;s24;s25;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s22;s23;s23;s4;s6;s7;s8;s9;s24;s24;s10;s11;s25;s25;s26;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-29340.inp" -scrdir="/scratch/" chk=000146759.chk nprocshared=8 mem=21GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000146759 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 16 16 16 16 16 16 16 16 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 1 1 2 2 3 3 4 4 5 5 6 6 7 7 8 8 9 9 10 10 11 11 12 12 12 13 13 14 14 15 15 16 16 17 17 18 18 19 19 20 20 21 22 22 23 23 24 24 24 25 25 25 26 26 26 12 15 14 21 15 20 13 41 21 24 16 42 17 43 18 44 19 45 22 48 23 49 13 14 27 17 28 22 29 16 30 18 31 21 32 19 33 20 34 23 35 36 37 38 39 40 25 46 47 26 50 51 52 53 54 1.4297 1.4273 1.4362 1.4301 1.427 1.4331 1.4248 0.9724 1.427 1.4191 1.4276 0.9726 1.4237 0.9724 1.4249 0.9725 1.4291 0.972 1.4162 0.9724 1.4164 0.9717 1.5313 1.5343 1.0983 1.5287 1.0969 1.525 1.0972 1.5303 1.0987 1.5284 1.0966 1.5307 1.0971 1.529 1.0972 1.5325 1.095 1.5242 1.098 1.0969 1.0937 1.0919 1.0939 1.0946 1.521 1.0952 1.0964 1.518 1.0965 1.0967 1.0947 1.0945 1.0947 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 12 14 15 13 21 16 17 18 19 22 23 1 1 1 13 13 14 4 4 4 12 12 17 2 2 2 12 12 22 1 1 1 3 3 16 6 6 6 15 15 18 7 7 7 13 13 21 8 8 8 16 16 19 9 9 9 18 18 20 3 3 3 19 19 23 2 2 2 5 5 17 10 10 10 14 14 37 11 11 11 20 20 39 5 5 5 25 25 46 24 24 24 26 26 50 25 25 25 52 52 53 1 2 3 4 5 6 7 8 9 10 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 23 23 23 23 23 23 24 24 24 24 24 24 25 25 25 25 25 25 26 26 26 26 26 26 15 21 20 41 24 42 43 44 45 48 49 13 14 27 14 27 27 12 17 28 17 28 28 12 22 29 22 29 29 3 16 30 16 30 30 15 18 31 18 31 31 13 21 32 21 32 32 16 19 33 19 33 33 18 20 34 20 34 34 19 23 35 23 35 35 5 17 36 17 36 36 14 37 38 37 38 38 20 39 40 39 40 40 25 46 47 46 47 47 26 50 51 50 51 51 52 53 54 53 54 54 111.3024 113.6433 113.0863 107.4274 111.3201 107.387 107.564 107.438 108.3146 107.7343 107.8677 109.5148 108.8558 111.1018 110.2679 107.6869 109.4086 110.0308 109.2572 107.0086 110.2083 110.071 110.2082 110.7117 107.2288 108.1767 112.3944 109.7693 108.4253 109.7349 107.8733 108.161 110.9844 109.8761 110.1444 108.4982 109.2143 106.6707 110.739 111.0864 110.51 110.3173 109.2937 107.3511 110.652 109.0491 110.1186 109.2021 110.1488 106.9099 111.0552 109.8428 109.5912 109.5924 109.0076 106.8546 109.7708 110.2073 111.3474 109.8869 107.3712 107.7789 112.3707 110.5517 108.7248 111.8596 110.466 107.8426 110.1654 107.7799 108.6074 108.5898 106.476 108.0548 111.8807 111.9177 109.6946 108.6255 108.6904 107.214 111.3626 111.9557 108.8568 108.8627 111.0656 109.4346 109.0024 109.8775 108.5869 111.8404 109.6157 109.5634 109.8326 109.8536 105.9641 111.0103 110.2792 111.0057 108.0624 108.3108 108.0647 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 15 15 15 12 12 12 21 21 21 14 14 14 20 20 20 15 15 15 41 41 41 24 24 24 21 21 21 42 42 42 43 43 43 44 44 44 45 45 45 48 48 48 49 49 49 1 1 1 14 14 14 27 27 27 1 1 1 13 13 13 27 27 27 4 4 4 12 12 12 28 28 28 2 2 2 12 12 12 29 29 29 1 1 1 3 3 3 30 30 30 6 6 6 15 15 15 31 31 31 7 7 7 13 13 13 32 32 32 8 8 8 16 16 16 33 33 33 9 9 9 18 18 18 34 34 34 3 3 3 19 19 19 35 35 35 5 5 5 46 46 46 47 47 47 24 24 24 50 50 50 51 51 51 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 20 24 24 24 24 24 24 24 24 24 25 25 25 25 25 25 25 25 25 12 12 12 15 15 15 14 14 14 21 21 21 15 15 15 20 20 20 13 13 13 21 21 21 24 24 24 16 16 16 17 17 17 18 18 18 19 19 19 22 22 22 23 23 23 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 17 17 17 17 17 17 17 17 17 22 22 22 22 22 22 22 22 22 16 16 16 16 16 16 16 16 16 18 18 18 18 18 18 18 18 18 21 21 21 21 21 21 21 21 21 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 20 23 23 23 23 23 23 23 23 23 25 25 25 25 25 25 25 25 25 26 26 26 26 26 26 26 26 26 13 14 27 3 16 30 12 22 29 5 17 36 1 16 30 19 23 35 12 17 28 2 17 36 25 46 47 15 18 31 13 21 32 16 19 33 18 20 34 14 37 38 20 39 40 4 17 28 4 17 28 4 17 28 2 22 29 2 22 29 2 22 29 7 21 32 7 21 32 7 21 32 10 37 38 10 37 38 10 37 38 6 18 31 6 18 31 6 18 31 8 19 33 8 19 33 8 19 33 2 5 36 2 5 36 2 5 36 9 20 34 9 20 34 9 20 34 3 23 35 3 23 35 3 23 35 11 39 40 11 39 40 11 39 40 26 50 51 26 50 51 26 50 51 52 53 54 52 53 54 52 53 54 -119.4171 119.9591 -0.5835 -58.9042 -179.9309 60.9515 59.7232 -177.3417 -60.5908 63.3574 -59.7483 -178.2978 -179.5356 -60.4038 61.661 62.2953 -175.2089 -58.2375 -178.1165 -56.9964 62.3119 56.7275 -179.9966 -61.6546 -179.1543 -59.1329 60.7423 57.3896 178.1888 -62.3598 -179.9479 58.176 -61.2424 -56.6084 -178.8182 62.1791 70.185 -49.9715 -170.4129 61.0539 -178.3155 -60.5374 -54.7952 -176.1153 66.3679 53.5708 -66.9778 171.2608 173.3322 52.7836 -68.9777 -67.3555 172.0958 50.3345 64.9772 -54.9091 -175.6635 -55.182 -175.0684 64.1773 -173.4428 66.6708 -54.0835 64.7744 -174.1559 -52.8892 -174.2134 -53.1437 68.123 -52.5335 68.5362 -170.1971 57.6405 -59.5873 176.836 179.5287 62.3009 -61.2758 -58.9467 -176.1746 60.2487 -66.4159 173.7325 50.5342 173.3404 53.4887 -69.7095 51.432 -68.4196 168.3822 68.1895 -170.1473 -48.7549 -172.3887 -50.7255 70.6669 -48.858 72.8053 -165.8024 177.331 53.2456 -64.5868 55.6567 -68.4287 173.7389 -64.9755 170.9391 53.1066 53.9848 173.6746 -63.3351 -67.1235 52.5663 175.5566 171.3367 -68.9735 54.0169 62.8677 -56.6186 -178.2901 -57.1787 -176.665 61.6635 -179.494 61.0197 -60.6518 58.5884 178.2543 -59.6139 179.5311 -60.803 61.3288 -57.7618 61.9042 -175.9641 -179.3909 -57.327 58.5549 59.3183 -178.6178 -62.7359 -59.5619 62.5021 178.3839 60.238 179.9735 -60.2913 -61.7015 58.0339 177.7692 -177.8744 -58.139 61.5963 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 319 324 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 54 54 54 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= 114156 LenC2= 18873 LenP2D= 57152. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 316 RedAO= T EigKep= 1.49D-03 NBF= 316 NBsUse= 316 1.00D-06 EigRej= -1.00D+00 NBFU= 316 Using GEDIIS/GDIIS optimizer. local minimum Step number 32 out of a maximum of 319 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00179 0.00261 0.00275 0.00384 0.00506 0.00510 0.00549 0.00660 0.00722 0.00753 0.01001 0.01226 0.01308 0.01357 0.01368 0.01433 0.01456 0.01471 0.01507 0.01986 0.02714 0.02948 0.03149 0.03592 0.03754 0.03994 0.04096 0.04491 0.04695 0.04815 0.04847 0.04904 0.04939 0.04959 0.04970 0.05077 0.05227 0.05303 0.05393 0.05413 0.05567 0.05633 0.05638 0.05704 0.05860 0.05922 0.05946 0.06213 0.06323 0.06536 0.06620 0.06973 0.07041 0.07304 0.07425 0.07597 0.08120 0.08220 0.08473 0.09101 0.09198 0.09569 0.10509 0.11175 0.11305 0.11443 0.11581 0.11779 0.12102 0.12272 0.13631 0.13839 0.13993 0.14265 0.15288 0.15896 0.15944 0.15996 0.15999 0.16000 0.16032 0.16171 0.16474 0.16581 0.16681 0.17152 0.17282 0.17703 0.18404 0.19049 0.19460 0.19926 0.20176 0.21765 0.21959 0.22122 0.22200 0.24121 0.24220 0.25436 0.27541 0.28018 0.28614 0.28739 0.28877 0.29228 0.29758 0.29985 0.30234 0.30616 0.30683 0.31743 0.33689 0.33760 0.33857 0.33930 0.33986 0.33995 0.34044 0.34059 0.34060 0.34075 0.34100 0.34128 0.34163 0.34236 0.34264 0.34278 0.34295 0.34354 0.34370 0.34408 0.34577 0.35082 0.37895 0.38424 0.39064 0.39363 0.40560 0.41138 0.41372 0.41429 0.41770 0.42010 0.42278 0.43153 0.43901 0.47027 0.51031 0.52779 0.52822 0.52885 0.52957 0.53074 0.53572 0.91496 RFO step: Lambda=-2.42589736D-08. 1 2 3 0.00171244 0.00000132 0.00000000 0.00000095 0.00000003 0.00000003 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 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 2.78028 2.72073 2.79924 2.78160 2.78971 2.83597 2.77665 1.87822 2.72438 2.80518 2.75282 1.91184 2.77407 1.86812 2.74932 1.87756 2.76935 1.87902 2.76827 1.87259 2.76868 1.87535 2.90797 2.92889 2.09781 2.90219 2.09436 2.90149 2.10333 2.91578 2.10879 2.91000 2.10018 2.92080 2.09443 2.91945 2.10954 2.92754 2.08553 2.89295 2.09981 2.09641 2.07781 2.10135 2.08380 2.09354 2.89147 2.09480 2.10071 2.91960 2.09004 2.09119 2.09004 2.08660 2.09026 2.05986 1.97564 1.94553 1.85304 1.97560 1.92500 1.92815 1.85815 1.87470 1.90793 1.86912 1.89134 1.92669 1.91744 1.90660 1.91174 1.90987 1.91991 1.91584 1.90773 1.92429 1.90475 1.89098 1.94379 1.85937 1.89591 1.96386 1.87267 1.92791 1.85393 1.89043 1.94377 1.94682 1.91250 1.91588 1.92647 1.85251 1.94108 1.94130 1.88477 1.91837 1.82531 2.01059 1.93740 1.90878 1.90679 1.87329 1.93750 1.92672 1.91723 1.93740 1.86648 1.87654 1.99181 1.92129 1.82907 1.86899 1.91041 1.94363 1.87662 1.83515 1.89505 2.00792 1.93431 1.90913 1.96230 1.89198 1.79931 1.89979 1.94796 1.96119 1.97196 1.84151 1.94010 1.90354 1.90753 1.89668 1.93715 1.84351 1.95144 1.91577 1.91545 1.89884 1.88101 1.90882 1.89749 1.94795 1.93556 1.89235 1.94699 1.90002 1.90274 1.92471 1.92288 1.86444 1.94202 1.93371 1.94470 1.87962 1.88054 1.88048 -2.06371 2.13220 0.02438 -2.02525 2.16451 0.05604 1.01025 -3.12550 -1.04849 1.05021 -1.05081 -3.13271 -3.06601 -1.00966 1.11552 1.13663 -2.99892 -0.95716 -2.92283 -0.80247 1.26929 1.22623 -2.96046 -0.78588 -3.09612 -0.97540 1.08788 0.85105 2.95659 -1.24059 -2.97357 1.21398 -0.91934 -0.82902 -2.98509 1.23164 1.28145 -0.82041 -2.91216 1.17527 -3.02968 -0.97673 -1.00363 -3.07898 1.14155 0.98334 -1.13196 3.07621 3.08319 0.96789 -1.10712 -1.10832 3.05956 0.98455 1.13975 -0.94667 -3.07073 -0.93829 -3.02471 1.13442 -3.03111 1.16566 -0.95841 0.96528 3.12774 -1.10979 3.08300 -1.03772 1.00793 -1.11679 1.04567 3.09133 1.27292 -0.76906 -2.84035 -2.87544 1.36577 -0.70553 -0.78309 -2.82506 1.38683 -1.31440 2.91724 0.81088 2.93452 0.88298 -1.22338 0.81129 -1.24025 2.93657 1.12354 -3.00970 -0.96764 -3.06373 -0.91378 1.12827 -0.97726 1.17269 -3.06844 3.10003 0.96055 -1.20621 1.05088 -1.08860 3.02782 -1.01578 3.12793 0.96117 1.05967 -3.09269 -0.98351 -1.09646 1.03436 -3.13964 -3.13234 -1.00152 1.10766 1.05094 -0.98659 3.11961 -1.12344 3.12222 0.94524 3.07177 1.03424 -1.14274 1.04043 3.07175 -1.12539 3.10139 -1.15048 0.93557 -0.99170 1.03962 3.12567 -3.10394 -0.97604 1.05180 1.08305 -3.07223 -1.04439 -1.02891 1.09899 3.12683 1.05962 -3.13297 -1.03953 -1.05396 1.03663 3.13007 -3.10779 -1.01720 1.07624 -0.00002 -0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00002 0.00000 0.00001 -0.00002 -0.00001 -0.00004 0.00000 0.00000 0.00000 0.00000 -0.00002 -0.00002 0.00001 0.00000 0.00002 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 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0.00001 -0.00001 -0.00006 -0.00004 -0.00003 0.00013 -0.00002 0.00009 -0.00006 -0.00001 0.00001 -0.00001 0.00000 0.00007 -0.00002 0.00003 0.00002 -0.00011 0.00014 0.00006 -0.00012 0.00002 -0.00004 -0.00006 0.00014 0.00001 0.00000 -0.00015 -0.00004 0.00005 0.00002 0.00007 0.00002 -0.00001 -0.00010 0.00000 -0.00005 0.00002 0.00003 -0.00007 0.00007 -0.00001 0.00005 -0.00002 0.00002 0.00001 -0.00008 0.00002 0.00002 0.00004 0.00007 -0.00004 0.00000 -0.00009 -0.00001 0.00002 -0.00004 0.00003 0.00000 0.00000 0.00003 0.00001 -0.00002 -0.00001 -0.00001 0.00000 -0.00084 -0.00084 -0.00088 -0.00087 -0.00078 -0.00084 -0.00024 -0.00024 -0.00027 0.00029 0.00025 0.00020 -0.00017 -0.00019 -0.00020 -0.00011 -0.00020 -0.00014 0.00105 0.00090 0.00096 -0.00024 -0.00015 -0.00022 -0.00139 -0.00140 -0.00145 0.00096 0.00091 0.00103 -0.00166 -0.00168 -0.00169 0.00058 0.00049 0.00059 -0.00117 -0.00133 -0.00122 0.00098 0.00088 0.00090 -0.00062 -0.00064 -0.00067 -0.00001 0.00008 0.00003 0.00011 0.00020 0.00015 -0.00003 0.00007 0.00002 -0.00004 0.00000 0.00000 -0.00001 0.00004 0.00003 0.00008 0.00012 0.00012 -0.00022 -0.00013 -0.00014 -0.00028 -0.00019 -0.00020 -0.00023 -0.00014 -0.00016 0.00016 0.00021 0.00022 0.00018 0.00023 0.00024 0.00018 0.00023 0.00024 0.00030 0.00033 0.00022 0.00033 0.00036 0.00025 0.00034 0.00037 0.00026 -0.00030 -0.00019 -0.00029 -0.00032 -0.00020 -0.00031 -0.00030 -0.00018 -0.00029 0.00002 -0.00004 0.00010 0.00000 -0.00006 0.00007 0.00000 -0.00006 0.00007 -0.00028 -0.00010 -0.00018 -0.00035 -0.00017 -0.00025 -0.00033 -0.00015 -0.00023 0.00053 0.00051 0.00059 0.00030 0.00029 0.00037 0.00038 0.00036 0.00044 0.00017 0.00018 0.00017 0.00027 0.00027 0.00026 0.00014 0.00015 0.00014 -0.00046 -0.00042 -0.00043 -0.00050 -0.00046 -0.00047 -0.00036 -0.00032 -0.00033 0.00021 0.00022 0.00022 0.00017 0.00018 0.00018 0.00016 0.00017 0.00016 2.78016 2.72068 2.79921 2.78147 2.78970 2.83595 2.77670 1.87822 2.72447 2.80506 2.75278 1.91179 2.77405 1.86813 2.74931 1.87758 2.76930 1.87897 2.76825 1.87258 2.76873 1.87534 2.90799 2.92890 2.09782 2.90219 2.09434 2.90151 2.10332 2.91576 2.10878 2.90993 2.10020 2.92079 2.09443 2.91949 2.10954 2.92760 2.08552 2.89292 2.09982 2.09642 2.07782 2.10134 2.08380 2.09352 2.89149 2.09480 2.10073 2.91958 2.09003 2.09119 2.09004 2.08660 2.09027 2.05988 1.97572 1.94551 1.85307 1.97558 1.92496 1.92817 1.85812 1.87480 1.90795 1.86917 1.89124 1.92685 1.91751 1.90657 1.91172 1.90979 1.91994 1.91581 1.90771 1.92417 1.90481 1.89105 1.94384 1.85930 1.89593 1.96388 1.87266 1.92791 1.85393 1.89046 1.94378 1.94673 1.91253 1.91591 1.92647 1.85250 1.94102 1.94126 1.88475 1.91849 1.82529 2.01068 1.93734 1.90877 1.90681 1.87328 1.93750 1.92680 1.91721 1.93742 1.86650 1.87643 1.99194 1.92135 1.82895 1.86901 1.91037 1.94357 1.87675 1.83516 1.89505 2.00778 1.93427 1.90918 1.96232 1.89205 1.79933 1.89978 1.94786 1.96119 1.97192 1.84153 1.94013 1.90347 1.90760 1.89667 1.93720 1.84348 1.95146 1.91578 1.91538 1.89886 1.88103 1.90886 1.89755 1.94792 1.93556 1.89226 1.94697 1.90004 1.90270 1.92473 1.92288 1.86444 1.94205 1.93372 1.94469 1.87961 1.88053 1.88048 -2.06454 2.13135 0.02351 -2.02612 2.16373 0.05520 1.01001 -3.12574 -1.04876 1.05050 -1.05056 -3.13251 -3.06619 -1.00985 1.11532 1.13652 -2.99912 -0.95730 -2.92177 -0.80157 1.27026 1.22599 -2.96060 -0.78610 -3.09751 -0.97680 1.08643 0.85201 2.95750 -1.23956 -2.97523 1.21230 -0.92103 -0.82844 -2.98460 1.23224 1.28028 -0.82174 -2.91339 1.17625 -3.02880 -0.97583 -1.00425 -3.07962 1.14088 0.98333 -1.13188 3.07624 3.08330 0.96809 -1.10697 -1.10835 3.05963 0.98457 1.13971 -0.94667 -3.07074 -0.93829 -3.02467 1.13445 -3.03103 1.16578 -0.95829 0.96506 3.12761 -1.10994 3.08273 -1.03791 1.00773 -1.11702 1.04553 3.09117 1.27308 -0.76884 -2.84013 -2.87526 1.36600 -0.70529 -0.78290 -2.82483 1.38707 -1.31410 2.91757 0.81110 2.93485 0.88334 -1.22313 0.81164 -1.23988 2.93684 1.12324 -3.00988 -0.96793 -3.06405 -0.91399 1.12796 -0.97756 1.17250 -3.06873 3.10005 0.96052 -1.20611 1.05088 -1.08866 3.02790 -1.01578 3.12787 0.96124 1.05939 -3.09278 -0.98369 -1.09681 1.03420 -3.13990 -3.13267 -1.00166 1.10743 1.05146 -0.98608 3.12020 -1.12314 3.12251 0.94560 3.07214 1.03460 -1.14230 1.04060 3.07193 -1.12522 3.10165 -1.15021 0.93583 -0.99156 1.03977 3.12580 -3.10440 -0.97646 1.05138 1.08255 -3.07269 -1.04486 -1.02927 1.09867 3.12650 1.05983 -3.13275 -1.03931 -1.05379 1.03681 3.13025 -3.10764 -1.01703 1.07641 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000037 0.000005 0.007749 0.001712 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -8.802977e-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 R55 1 1 2 2 3 3 4 4 5 5 6 6 7 7 8 8 9 9 10 10 11 11 12 12 12 13 13 14 14 15 15 16 16 17 17 18 18 19 19 20 20 21 22 22 23 23 24 24 24 25 25 25 26 26 26 12 15 14 21 15 20 13 41 21 24 16 42 17 43 18 44 19 45 22 48 23 49 13 14 27 17 28 22 29 16 30 18 31 21 32 19 33 20 34 23 35 36 37 38 39 40 25 46 47 26 50 51 52 53 54 1.4713 1.4397 1.4813 1.472 1.4762 1.5007 1.4693 0.9939 1.4417 1.4844 1.4567 1.0117 1.468 0.9886 1.4549 0.9936 1.4655 0.9943 1.4649 0.9909 1.4651 0.9924 1.5388 1.5499 1.1101 1.5358 1.1083 1.5354 1.113 1.543 1.1159 1.5399 1.1114 1.5456 1.1083 1.5449 1.1163 1.5492 1.1036 1.5309 1.1112 1.1094 1.0995 1.112 1.1027 1.1079 1.5301 1.1085 1.1116 1.545 1.106 1.1066 1.106 1.1042 1.1061 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 12 14 15 13 21 16 17 18 19 22 23 1 1 1 13 13 14 4 4 4 12 12 17 2 2 2 12 12 22 1 1 1 3 3 16 6 6 6 15 15 18 7 7 7 13 13 21 8 8 8 16 16 19 9 9 9 18 18 20 3 3 3 19 19 23 2 2 2 5 5 17 10 10 10 14 14 37 11 11 11 20 20 39 5 5 5 25 25 46 24 24 24 26 26 50 25 25 25 52 52 53 1 2 3 4 5 6 7 8 9 10 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 23 23 23 23 23 23 24 24 24 24 24 24 25 25 25 25 25 25 26 26 26 26 26 26 15 21 20 41 24 42 43 44 45 48 49 13 14 27 14 27 27 12 17 28 17 28 28 12 22 29 22 29 29 3 16 30 16 30 30 15 18 31 18 31 31 13 21 32 21 32 32 16 19 33 19 33 33 18 20 34 20 34 34 19 23 35 23 35 35 5 17 36 17 36 36 14 37 38 37 38 38 20 39 40 39 40 40 25 46 47 46 47 47 26 50 51 50 51 51 52 53 54 53 54 54 118.0215 113.1956 111.4708 106.1716 113.1936 110.2942 110.4747 106.4642 107.4126 109.3165 107.0926 108.3657 110.3911 109.8613 109.2399 109.5346 109.4277 110.0025 109.7695 109.3046 110.254 109.1339 108.345 111.3712 106.5338 108.6276 112.5209 107.2959 110.4613 106.2226 108.3135 111.37 111.5447 109.5783 109.7721 110.3783 106.1407 111.2158 111.2285 107.9895 109.9143 104.5828 115.1981 111.0049 109.3652 109.2511 107.3313 111.0106 110.393 109.8491 111.0046 106.9412 107.5176 114.1221 110.0816 104.7982 107.0854 109.4587 111.3616 107.5222 105.1462 108.5781 115.0456 110.8276 109.3852 112.4315 108.4024 103.0929 108.8502 111.6097 112.3679 112.9851 105.511 111.1597 109.0649 109.2933 108.672 110.9905 105.6251 111.8094 109.7657 109.7475 108.7955 107.774 109.3675 108.718 111.6096 110.8994 108.4238 111.5542 108.8633 109.0187 110.2775 110.1727 106.8246 111.2696 110.7934 111.4233 107.6944 107.7472 107.7434 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 15 15 15 12 12 12 21 21 21 14 14 14 20 20 20 15 15 15 41 41 41 24 24 24 21 21 21 42 42 42 43 43 43 44 44 44 45 45 45 48 48 48 49 49 49 1 1 1 14 14 14 27 27 27 1 1 1 13 13 13 27 27 27 4 4 4 12 12 12 28 28 28 2 2 2 12 12 12 29 29 29 1 1 1 3 3 3 30 30 30 6 6 6 15 15 15 31 31 31 7 7 7 13 13 13 32 32 32 8 8 8 16 16 16 33 33 33 9 9 9 18 18 18 34 34 34 3 3 3 19 19 19 35 35 35 5 5 5 46 46 46 47 47 47 24 24 24 50 50 50 51 51 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 20 24 24 24 24 24 24 24 24 24 25 25 25 25 25 25 25 25 12 12 12 15 15 15 14 14 14 21 21 21 15 15 15 20 20 20 13 13 13 21 21 21 24 24 24 16 16 16 17 17 17 18 18 18 19 19 19 22 22 22 23 23 23 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 17 17 17 17 17 17 17 17 17 22 22 22 22 22 22 22 22 22 16 16 16 16 16 16 16 16 16 18 18 18 18 18 18 18 18 18 21 21 21 21 21 21 21 21 21 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 20 23 23 23 23 23 23 23 23 23 25 25 25 25 25 25 25 25 25 26 26 26 26 26 26 26 26 13 14 27 3 16 30 12 22 29 5 17 36 1 16 30 19 23 35 12 17 28 2 17 36 25 46 47 15 18 31 13 21 32 16 19 33 18 20 34 14 37 38 20 39 40 4 17 28 4 17 28 4 17 28 2 22 29 2 22 29 2 22 29 7 21 32 7 21 32 7 21 32 10 37 38 10 37 38 10 37 38 6 18 31 6 18 31 6 18 31 8 19 33 8 19 33 8 19 33 2 5 36 2 5 36 2 5 36 9 20 34 9 20 34 9 20 34 3 23 35 3 23 35 3 23 35 11 39 40 11 39 40 11 39 40 26 50 51 26 50 51 26 50 51 52 53 54 52 53 54 52 53 -118.2416 122.1658 1.3971 -116.0381 124.0175 3.2108 57.8831 -179.0782 -60.074 60.1727 -60.2068 -179.4911 -175.6696 -57.8493 63.9149 65.1239 -171.8257 -54.8413 -167.4658 -45.9782 72.7252 70.2577 -169.6217 -45.0276 -177.3947 -55.8864 62.3307 48.7618 169.4002 -71.0805 -170.3731 69.556 -52.6742 -47.4992 -171.033 70.5679 73.4217 -47.0058 -166.8547 67.3379 -173.5881 -55.9624 -57.5037 -176.4125 65.4063 56.3413 -64.8565 176.254 176.6538 55.4559 -63.4336 -63.5021 175.3 56.4105 65.303 -54.2401 -175.94 -53.7598 -173.3029 64.9972 -173.6697 66.7872 -54.9126 55.3065 179.2063 -63.5864 176.6432 -59.4571 57.7503 -63.9871 59.9127 177.12 72.9327 -44.0637 -162.7403 -164.7508 78.2528 -40.4237 -44.8677 -161.864 79.4594 -75.3095 167.1457 46.4602 168.1356 50.5909 -70.0947 46.4836 -71.0612 168.2533 64.3742 -172.4429 -55.442 -175.5388 -52.3559 64.645 -55.9928 67.1901 -175.8089 177.6187 55.0357 -69.1107 60.2108 -62.3721 173.4815 -58.1997 179.2174 55.071 60.7147 -177.198 -56.351 -62.8226 59.2647 -179.8883 -179.4701 -57.3828 63.4642 60.2142 -56.5273 178.7406 -64.3684 178.8901 54.158 175.9993 59.2579 -65.4742 59.6122 175.9984 -64.4798 177.6964 -65.9175 53.6043 -56.8203 59.5658 179.0876 -177.8425 -55.9229 60.264 62.0544 -176.026 -59.8391 -58.9521 62.9676 179.1544 60.7119 -179.5061 -59.5606 -60.3876 59.3943 179.3399 -178.0634 -58.2815 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 356.1538999999998 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5PZ 6PX 6PY 6PZ 5 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 O 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 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 46 H 1S 2S 47 H 1S 2S 48 H 1S 2S 49 H 1S 2S 50 H 1S 2S 51 H 1S 2S 52 H 1S 2S 53 H 1S 2S 54 H 1S 2S 1 4.9654 -2.1193 -1.5421 5.6147 -157.1974 -156.6112 -167.0587 4.5193 13.2587 -8.8144 3.0917 3.6779 -6.7696 4.5193 13.2587 -8.8144 124.3097 -72.7309 2.7178 39.7114 -13.3094 -44.9983 12.6898 -52.2233 27.2603 -26.6287 -10831.2408 -2917.2196 -1074.0961 30.8584 570.9494 -67.4924 2.4023 -76.6720 43.3381 -2167.5447 -2056.3061 -732.4121 -148.9198 -53.8980 14.3321 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 356.1538999999998 AuxInfo=1/0/N:26,25,24,23,22,20,14,19,18,13,16,17,12,21,15,11,10,9,8,4,6,7,5,3,2,1/rA:54OOOOOOOOOOOCCCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;;s1;s4s12;s2s12;s1s3;s6s15;s7s13;s8s16;s9s18;s3s19;s2s5s17;s10s14;s11s20;s5;s24;s25;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s22;s23;s23;s4;s6;s7;s8;s9;s24;s24;s10;s11;s25;s25;s26;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3354605 0.1024283 0.0834531 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= 298 299 299 299 300 MxSgAt= 54 MxSgA2= 54. 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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= 114156 LenC2= 18360 LenP2D= 55328. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 316 RedAO= T EigKep= 1.88D-03 NBF= 316 NBsUse= 316 1.00D-06 EigRej= -1.00D+00 NBFU= 316 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= 297 297 297 297 297 MxSgAt= 54 MxSgA2= 54. 1 Closed 1 0 1 -1413.53565064778 -1413.59692375812 -0.061273110347 -1414.01276554384 -0.415841785714 -1414.03097453247 -0.018208988628 -1414.03684961160 -0.005875079131 -1414.03720264786 -0.000353036264 -1414.03721856836 -0.000015920501 -1414.03728935546 -0.000070787097 -1414.03728988553 -0.000000530072 -1414.03729011420 -0.000000228672 -1414.03729027834 -0.000000164140 -1414.03729028559 -0.000000007249 -1414.03729028650 -0.000000000908 -1414.03729028647 0.000000000033 -1414.03729028650 -0.000000000036 -1414.03729029 15 1.409794326569e+03 -8.930707967546e+03 3.300153063079e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=1270578739. IVT= 322650 IEndB= 322650 NGot= 2818572288 MDV= 1563920898 LenX= 1563920898 LenY= 1563820601 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 50086 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.95352403e+00 -8.33816180e-01 -6.06692854e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 8 8 8 8 8 8 8 8 8 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.015902286 -0.000998082 0.015998144 -0.000033540 -0.001437755 0.028229845 0.020526079 0.021911322 0.012961020 -0.029638824 -0.004475223 -0.006430349 -0.010771087 -0.013814005 -0.026503696 -0.018936547 -0.022117994 -0.005349103 0.005490107 -0.014679849 -0.028149777 -0.019213791 0.011653844 0.015311409 -0.018795299 0.018607562 0.014571484 0.008129725 0.019014552 0.028733937 0.006685148 0.017299283 -0.034968398 0.023924831 0.000338399 -0.015622155 0.013095089 -0.001560322 0.005648904 -0.016236732 0.000767879 -0.011953148 -0.004792003 -0.020385596 0.005410297 0.009188980 0.008285115 -0.006772015 -0.000141594 0.014651037 0.003595145 0.002612445 -0.008406897 -0.006324622 0.002683909 -0.008719653 -0.000281598 -0.029488585 0.002993515 -0.010489156 -0.005420001 -0.011166352 0.001888352 -0.000819778 -0.007409525 0.000938414 -0.001265492 -0.003730313 0.012750577 0.020030292 0.018551719 0.001381400 -0.000692032 -0.006050875 -0.004751523 0.003021387 0.003222479 0.000651887 -0.003574803 0.003079389 -0.003815186 0.010602879 0.009906577 0.000674647 0.005397434 0.003041369 -0.010398996 -0.004334907 -0.003852283 -0.010275227 0.001042168 0.012962257 0.005983801 -0.009461305 0.005775459 0.008170558 0.005968902 -0.002558916 -0.014249783 -0.004294864 0.001475444 -0.000748562 -0.003942064 -0.002844492 -0.009510806 -0.001025745 0.001823588 0.014643586 -0.001625322 -0.003089707 0.000333793 -0.009836344 -0.003035844 -0.011710556 -0.003703977 -0.000080247 -0.003477445 -0.007274316 -0.000858772 0.013001220 0.007975540 -0.013764427 -0.004873971 0.014914507 -0.007351135 0.002498869 0.010946551 -0.009432497 0.007823894 0.001224034 -0.016926597 0.004025576 0.016890754 0.000094771 0.006939824 -0.005938463 0.005564289 0.006011480 0.004037828 -0.001687037 0.010917276 0.013065626 0.010028447 -0.006725398 0.015288179 -0.005490048 0.004418138 0.002975612 -0.005931913 -0.001472477 -0.004486093 0.001771287 -0.005282947 0.003831073 -0.000950488 0.006252622 0.004985078 0.003379003 -0.002713474 -0.002888360 0.006608258 0.003084271 0.034968398 0.011122708 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1414.08796696426 -1414.08800275129 -0.000035787034 -1414.08800205196 0.000000699324 -1414.08800314698 -0.000001095016 -1414.08800315179 -0.000000004807 -1414.08800315511 -0.000000003327 -1414.08800315533 -0.000000000213 -1414.08800315524 0.000000000085 -1414.08800316 8 1.407752581843e+03 -8.779095909286e+03 3.226016941753e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=1270578739. IVT= 322650 IEndB= 322650 NGot= 2818572288 MDV= 1563920898 LenX= 1563920898 LenY= 1563820601 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 50086 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.798312 -18.797936 -18.797024 -18.791690 -18.788915 -18.787422 -18.770328 -18.756464 -18.754724 -18.750471 -18.749768 -10.018900 -10.017696 -9.990805 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0.873470 0.878680 0.882293 0.893869 0.898650 0.907667 0.917186 0.929481 0.939326 0.945705 0.951802 0.957935 0.961659 0.965645 0.975394 0.985980 0.993063 1.011047 1.023613 1.025685 1.034576 1.040618 1.060053 1.067611 1.073076 1.076217 1.085033 1.096935 1.099506 1.115738 1.116231 1.123549 1.137713 1.142934 1.161074 1.174548 1.180372 1.183672 1.188796 1.200976 1.210249 1.216875 1.235345 1.268756 1.276358 1.289324 1.310444 1.326131 1.336090 1.378477 1.427025 1.465885 1.508593 1.657543 1.668940 1.690522 1.709399 1.724726 1.756741 1.770959 1.781670 1.807102 1.857194 1.900366 22.385425 22.421307 22.478822 22.512699 22.521875 22.549358 22.555062 22.584887 22.594187 22.603360 22.619731 22.626775 22.637553 22.646865 22.665077 41.472234 41.491699 41.496119 41.502296 41.513164 41.522604 41.527969 41.541699 41.562150 41.575736 41.613165 29.116515 29.118129 29.118038 29.116944 29.116947 29.116462 29.118672 29.117956 29.118875 29.117824 29.117609 15.959501 15.959506 15.957692 15.957620 15.957380 15.957508 15.957920 15.958584 15.958483 15.957439 15.958979 15.957892 15.958280 15.957937 15.957876 2.278094 2.345037 2.469608 2.504941 2.568845 2.529518 2.454990 2.652193 2.568016 2.652230 2.662539 1.774456 1.602427 1.805004 1.564585 1.789132 1.727588 1.732623 1.644111 1.690228 1.682684 1.708561 1.727393 1.375455 1.422368 1.588607 1.543936 1.505592 1.621326 1.567838 1.562168 1.467464 1.377075 1.401901 1.436796 1.637888 1.158233 1.325168 1.695297 1.710277 1.681957 1.583185 1.595433 1.498106 1.255348 1.412512 1.495517 1.530350 1.567296 1.536407 1.456435 1.607115 2.046443 1.567805 1.910296 1.915485 1.749855 1.827867 1.172554 2.102757 2.187318 2.147416 2.136257 2.201686 2.114521 2.227004 2.293869 2.272339 2.279882 2.255848 2.263376 2.356949 2.287476 2.258050 2.248558 2.290575 2.343685 1.818305 2.082898 2.073517 1.488211 1.838312 1.759019 1.709785 1.842542 2.008354 1.641327 1.947808 1.260918 1.662294 2.031265 1.849694 1.533722 1.614050 1.728821 1.872760 1.341302 1.702333 1.616549 1.520217 1.823830 1.713452 1.629909 1.516625 1.782802 1.638253 1.562253 1.846470 1.529190 1.012190 1.759168 1.623927 1.688875 1.807970 1.683306 1.971152 1.978563 1.706105 2.138704 1.591768 1.847589 1.717513 1.745467 1.777072 2.071912 1.981375 1.962483 2.078760 2.088290 2.515666 2.199184 1.336111 1.735048 2.147710 1.544545 1.530571 1.491024 1.841443 1.435944 1.815176 1.640662 1.498825 1.714481 1.915972 2.109356 1.860585 1.775348 2.106838 2.033472 2.063411 2.421241 2.093384 2.082982 2.045715 2.276803 2.184697 1.977197 1.962600 2.196645 2.013238 2.256959 2.093616 2.572900 2.129913 1.923603 1.920397 2.058680 2.167716 1.948648 2.112733 1.909037 2.096678 2.041769 1.953683 1.988825 2.079849 2.094332 2.441179 2.391555 2.411092 2.483018 2.435818 2.401350 2.464603 2.587889 2.562095 2.611090 2.735478 2.629065 2.792543 2.726134 2.684547 2.759562 2.906269 2.945674 2.816656 2.993312 3.027114 2.899612 2.852082 2.898888 2.876667 2.828191 2.974003 2.816950 2.960166 2.872432 2.855719 2.953788 2.962525 2.827978 2.867085 2.909148 2.874586 2.932504 2.871003 2.917114 2.793132 2.720249 2.960336 2.900211 2.555640 2.797217 2.719549 2.748340 2.887735 2.870001 2.731777 2.808824 2.759819 2.933240 2.698650 2.733211 2.897210 2.778636 2.929168 2.929343 2.614526 2.847851 2.988910 2.959825 3.036757 3.075171 3.010996 3.047484 3.236572 2.975543 3.248753 3.234532 3.126507 3.365912 3.337045 3.422440 4.771688 4.767745 4.875123 5.005375 4.972451 4.999276 4.882872 5.067994 5.296040 5.307483 5.416922 57.412257 57.414239 57.407387 57.408409 57.413006 57.408754 57.403615 57.398173 57.392547 57.390019 57.379768 57.379659 57.373914 57.385580 57.389110 105.851114 105.848155 105.849318 105.846739 105.847196 105.844272 105.847816 105.845731 105.842118 105.844413 105.839621 1.407752581843D+03 PT23117.300S 2017-07-20T15:32:58.000+02:00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 O 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 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S|49 H 1S|2S|50 H 1S|2S|51 H 1S|2S|52 H 1S|2S|53 H 1S|2S|54 H 1S|2S 1.13228 0.85939 0.93345 0.93946 0.96162 1.29206 1.19926 0.15149 0.44737 0.35934 1.13231 0.85936 0.94032 0.91142 1.15973 1.14956 1.13824 0.31242 0.27878 0.32584 1.13225 0.85944 0.93070 0.91304 1.09909 1.05021 1.31556 0.29987 0.25324 0.44222 1.13225 0.85954 0.93910 0.90673 1.14652 1.04571 1.28249 0.39638 0.25764 0.46789 1.13229 0.85940 0.93756 0.91279 1.12236 1.15598 1.17573 0.27139 0.29769 0.37500 1.13225 0.85954 0.93819 0.91425 1.10738 1.02193 1.34459 0.31710 0.29483 0.50851 1.13225 0.85952 0.93916 0.91255 1.15533 1.18234 1.13490 0.34348 0.38734 0.37438 1.13228 0.85949 0.94365 0.90694 1.22089 1.06458 1.18146 0.44634 0.25646 0.39221 1.13228 0.85949 0.94373 0.90564 1.09539 1.27797 1.09375 0.28392 0.48236 0.32656 1.13229 0.85949 0.94585 0.89318 1.13071 1.19037 1.14581 0.32088 0.38040 0.38844 1.13225 0.85956 0.94179 0.88888 0.98524 1.30247 1.18736 0.18994 0.50288 0.43257 1.17433 0.81390 0.73756 0.58434 0.82708 0.89498 0.87218 -0.00108 0.07005 0.09004 1.17433 0.81396 0.73942 0.56667 0.87059 0.82210 0.89812 0.10393 0.02737 0.16027 1.17435 0.81386 0.74230 0.55414 0.88423 0.88179 0.82069 0.10903 0.07308 0.04397 1.17446 0.81385 0.75988 0.52977 0.79082 0.76002 0.96866 0.01053 0.09586 0.15854 1.17432 0.81396 0.74183 0.54408 0.91735 0.73533 0.94381 0.14799 0.00613 0.19711 1.17432 0.81395 0.74018 0.57015 0.85770 0.83174 0.90552 0.05193 0.12602 0.15501 1.17433 0.81400 0.73993 0.54407 0.82562 0.91671 0.85031 0.08704 0.11891 0.07746 1.17435 0.81403 0.74009 0.55659 0.95472 0.85796 0.77450 0.19281 0.05046 0.03394 1.17436 0.81399 0.74645 0.52709 0.73534 0.92949 0.92365 0.01904 0.07422 0.14920 1.17447 0.81388 0.76095 0.51128 0.79966 0.82543 0.89597 0.10080 0.04355 0.13987 1.17432 0.81404 0.74621 0.60718 0.86877 0.84342 0.91157 0.06103 0.15031 0.20550 1.17431 0.81414 0.74420 0.60641 0.86188 0.88493 0.88152 0.15121 0.10604 0.15441 1.17432 0.81413 0.74721 0.58482 0.88847 0.84252 0.89464 0.06673 0.08110 0.10913 1.17423 0.81424 0.72665 0.59175 0.89017 0.90302 0.89374 0.12899 0.13770 0.14396 1.17420 0.81438 0.72587 0.66923 0.91204 0.89834 0.91749 0.19604 0.16785 0.20519 0.51804 0.23286 0.51682 0.22051 0.52022 0.25340 0.51798 0.22347 0.51609 0.22204 0.51715 0.22768 0.51906 0.25424 0.51791 0.21647 0.51900 0.24453 0.52494 0.25727 0.51585 0.23306 0.52491 0.28499 0.51795 0.25047 0.51754 0.26054 0.48917 0.14126 0.48771 0.14449 0.49550 0.15244 0.49225 0.14791 0.49590 0.16542 0.52081 0.27101 0.52206 0.29260 0.50177 0.17147 0.49550 0.16184 0.51666 0.26425 0.51714 0.27458 0.51468 0.27188 0.51466 0.25659 0.51505 0.27658 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 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 O 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 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S|49 H 1S|2S|50 H 1S|2S|51 H 1S|2S|52 H 1S|2S|53 H 1S|2S|54 H 1S|2S 1.13232 0.85941 0.93714 0.92542 0.94107 1.34083 1.14956 0.15068 0.48159 0.35705 1.13244 0.85925 0.95014 0.91739 1.21880 1.11375 1.06743 0.37864 0.30812 0.28109 1.13243 0.85928 0.94474 0.92955 1.02593 1.11795 1.25349 0.25428 0.34872 0.42343 1.13226 0.85958 0.93224 0.93007 1.15545 0.98450 1.31955 0.43691 0.24190 0.52478 1.13238 0.85935 0.94175 0.92568 1.01902 1.21122 1.18577 0.20862 0.40230 0.38779 1.13228 0.85952 0.93476 0.92464 1.09104 1.12480 1.24046 0.30779 0.40181 0.47240 1.13232 0.85949 0.94053 0.92484 1.28200 1.06281 1.09929 0.47341 0.35062 0.33593 1.13235 0.85943 0.94621 0.92010 1.17902 0.96133 1.29935 0.43703 0.21275 0.48277 1.13237 0.85942 0.94837 0.91515 1.09686 1.34764 0.98895 0.31039 0.53712 0.28561 1.13238 0.85945 0.94986 0.90743 1.16501 1.13726 1.12883 0.37865 0.40843 0.34790 1.13236 0.85948 0.94763 0.90629 0.99389 1.16339 1.27728 0.22362 0.44012 0.49539 1.17444 0.81391 0.74110 0.58858 0.77388 0.90229 0.87466 -0.01010 0.08125 0.14326 1.17441 0.81395 0.73925 0.56953 0.87129 0.78124 0.90607 0.08853 0.03009 0.11340 1.17444 0.81389 0.74074 0.57473 0.89801 0.89725 0.75559 0.10256 0.04941 0.03292 1.17457 0.81386 0.76038 0.54777 0.75847 0.81154 0.90714 -0.00788 0.07314 0.18334 1.17440 0.81401 0.74019 0.53803 0.88274 0.77696 0.90414 0.10951 0.07181 0.14565 1.17440 0.81397 0.73794 0.59431 0.89292 0.74088 0.92933 0.10410 0.02905 0.18109 1.17441 0.81400 0.73754 0.55066 0.83980 0.79564 0.92271 0.07882 0.02886 0.12432 1.17442 0.81404 0.73825 0.57030 0.95433 0.88481 0.71554 0.21752 0.05756 0.00858 1.17447 0.81397 0.74592 0.55340 0.70425 0.91593 0.92162 0.03064 0.04431 0.19961 1.17456 0.81391 0.76081 0.53523 0.78050 0.79610 0.90794 0.05041 0.07278 0.15047 1.17438 0.81416 0.74215 0.63891 0.84510 0.76246 0.98621 0.08307 0.07328 0.27384 1.17438 0.81416 0.74120 0.62377 0.86964 0.78668 0.94031 0.14096 0.07933 0.19010 1.17444 0.81414 0.74745 0.61114 0.80047 0.85934 0.91597 0.02283 0.13167 0.12856 1.17428 0.81427 0.72607 0.60862 0.86333 0.91408 0.88793 0.08492 0.16876 0.14781 1.17425 0.81441 0.72405 0.68543 0.88610 0.89942 0.91844 0.17223 0.18301 0.22079 0.51350 0.25750 0.50981 0.21782 0.51062 0.27182 0.51355 0.29657 0.51017 0.25401 0.50913 0.22280 0.51226 0.29910 0.51320 0.23609 0.51324 0.26320 0.51695 0.26583 0.50985 0.22060 0.51394 0.29795 0.51399 0.26914 0.51046 0.26998 0.46763 0.14505 0.45104 0.15058 0.48402 0.15790 0.47994 0.16075 0.48367 0.17474 0.51283 0.26483 0.51501 0.29431 0.49151 0.17886 0.48396 0.16023 0.51188 0.26977 0.51278 0.28138 0.51026 0.27790 0.51057 0.26213 0.51008 0.27708 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 O O O O O O O O O O O C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.275062 -0.227047 -0.289817 -0.517243 -0.273877 -0.489502 -0.461255 -0.430340 -0.421875 -0.415178 -0.439461 -0.083267 -0.087769 -0.039542 -0.022316 -0.157421 -0.197998 -0.066750 -0.135358 -0.104119 -0.042713 -0.393569 -0.360514 -0.206022 -0.390067 -0.678127 0.229005 0.272372 0.217556 0.189878 0.235819 0.268069 0.188646 0.250717 0.223556 0.217216 0.269546 0.188113 0.216870 0.219563 0.387314 0.398375 0.358080 0.359302 0.341592 0.222334 0.190683 0.329625 0.355810 0.218353 0.205840 0.211835 0.227301 0.212836 0.00000 3.18601628e+00 -6.91508775e-01 -6.47633033e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 8.0980 -1.7576 -1.6461 8.4485 -163.6647 -172.1606 -149.5015 -3.4900 11.5499 -12.0282 -1.8891 -10.3850 12.2741 -3.4900 11.5499 -12.0282 233.1871 -158.9310 7.6076 65.4411 42.0971 -41.6100 37.2409 -21.5947 12.6763 -48.9090 -12301.4058 -3464.9598 -623.6608 -275.6946 234.5020 86.9414 -56.3482 -161.2916 -44.4653 -2789.7884 -2137.3829 -616.0238 -17.6443 -144.0536 -79.8397 0 -1414.0880032 5.646E-9 9.442E-6 -1.4045092,-7.720976,9.1254852,-2.5947246,8.5870696,-8.9426807 C01 [X(C15H28O11)] 3.1860163 -0.6915088 -0.647633 @ 0.000012372 -0.000006417 -0.000007181 0.000009058 -0.000007828 0.000008098 0.000004413 -0.000000777 -0.000009458 -0.000013360 -0.000015908 -0.000012853 0.000018288 0.000012317 -0.000008907 0.000032576 0.000001392 -0.000001183 -0.000015951 -0.000009690 -0.000002974 -0.000004761 0.000003980 0.000000725 0.000005610 0.000030289 -0.000015928 0.000021076 -0.000003717 0.000006412 0.000015153 0.000007445 -0.000009733 -0.000019396 -0.000004870 0.000020959 0.000016754 0.000022061 -0.000009558 -0.000006516 0.000014286 -0.000016640 -0.000003644 0.000005510 -0.000004283 -0.000012450 0.000012416 0.000000673 0.000002437 0.000003658 0.000007462 0.000017593 0.000002119 -0.000003526 -0.000002629 0.000000957 0.000022128 0.000008861 0.000015090 -0.000001988 -0.000020980 -0.000002261 0.000010637 -0.000001536 -0.000017803 -0.000000990 -0.000013652 -0.000014027 0.000016014 -0.000014448 -0.000017651 -0.000004544 0.000004600 -0.000005313 -0.000002197 -0.000001446 -0.000006570 -0.000002301 0.000002161 0.000002195 -0.000001414 -0.000004763 -0.000001673 0.000000218 0.000001253 -0.000003225 0.000003314 0.000000262 0.000001255 0.000003906 0.000007984 -0.000005430 -0.000000600 0.000000799 -0.000003088 -0.000001442 -0.000003110 0.000006537 0.000001993 0.000001034 0.000000152 0.000004942 0.000000495 -0.000000028 0.000001679 0.000002857 -0.000001552 -0.000002295 0.000000082 0.000002614 -0.000002467 0.000002181 0.000002995 0.000001984 0.000002259 0.000008030 0.000002309 0.000007625 -0.000004194 -0.000004824 -0.000006586 -0.000001323 0.000007860 -0.000039458 0.000008114 0.000004290 0.000004744 0.000002542 -0.000000053 -0.000000887 0.000001343 -0.000000765 -0.000016438 -0.000015778 0.000000039 0.000003454 -0.000002227 -0.000002169 -0.000000429 -0.000003634 0.000002186 -0.000005879 0.000004592 -0.000003784 -0.000000557 0.000009975 0.000006936 -0.000000547 -0.000003335 -0.000000015 -0.000000176 -0.000005586 0.000000033 0.000002506 -0.000006304 -0.000001604 0.000000224 -0.000005253 0.000000112 0.000000886 -0.000006402 0.000000765 356.1538999999998 AuxInfo=1/0/N:26,25,24,23,22,20,14,19,18,13,16,17,12,21,15,11,10,9,8,4,6,7,5,3,2,1/rA:54OOOOOOOOOOOCCCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;;s1;s4s12;s2s12;s1s3;s6s15;s7s13;s8s16;s9s18;s3s19;s2s5s17;s10s14;s11s20;s5;s24;s25;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s22;s23;s23;s4;s6;s7;s8;s9;s24;s24;s10;s11;s25;s25;s26;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2100 CBGUSER 000146759 EM64L-G09RevD.01 20-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 156 C1[X(C15H28O11)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 356.1538999999998 0 1 AuxInfo=1/0/N:26,25,24,23,22,20,14,19,18,13,16,17,12,21,15,11,10,9,8,4,6,7,5,3,2,1/rA:54OOOOOOOOOOOCCCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;;s1;s4s12;s2s12;s1s3;s6s15;s7s13;s8s16;s9s18;s3s19;s2s5s17;s10s14;s11s20;s5;s24;s25;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s22;s23;s23;s4;s6;s7;s8;s9;s24;s24;s10;s11;s25;s25;s26;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-10459.inp" -scrdir="/scratch/" chk=000146759-Freq.chk nprocshared=8 mem=21GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000146759 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 16 16 16 16 16 16 16 16 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000191 0.000040 0.086442 0.023563 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -7.784784e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2731.2383545722 316 736 316 103 103 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 54 54 54 1.00e+00 60 F C15H28O11 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 356.1538999999998 AuxInfo=1/0/N:26,25,24,23,22,20,14,19,18,13,16,17,12,21,15,11,10,9,8,4,6,7,5,3,2,1/rA:54OOOOOOOOOOOCCCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;;s1;s4s12;s2s12;s1s3;s6s15;s7s13;s8s16;s9s18;s3s19;s2s5s17;s10s14;s11s20;s5;s24;s25;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s22;s23;s23;s4;s6;s7;s8;s9;s24;s24;s10;s11;s25;s25;s26;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3354605 0.1024283 0.0834531 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= 114156 LenC2= 18360 LenP2D= 55328. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 316 RedAO= T EigKep= 1.88D-03 NBF= 316 NBsUse= 316 1.00D-06 EigRej= -1.00D+00 NBFU= 316 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= 297 297 297 297 297 MxSgAt= 54 MxSgA2= 54. 1 Closed 1 0 1 -1413.62389165007 -1413.65860273142 -0.034711081348 -1414.06003949137 -0.401436759950 -1414.08176729054 -0.021727799166 -1414.08776151934 -0.005994228804 -1414.08810079098 -0.000339271641 -1414.08812334821 -0.000022557228 -1414.08803335781 0.000089990405 -1414.08803308778 0.000000270029 -1414.08803422355 -0.000001135777 -1414.08803430784 -0.000000084281 -1414.08803433172 -0.000000023889 -1414.08803433370 -0.000000001978 -1414.08803433374 -0.000000000040 -1414.08803433368 0.000000000063 -1414.08803433 15 1.407752461407e+03 -8.779095762570e+03 3.226016912257e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=1270579267. IVT= 323178 IEndB= 323178 NGot= 2818572288 MDV= 1563920370 LenX= 1563920370 LenY= 1563820073 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 50086 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 54. Will process 55 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=1111 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= 2818571428 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=1270271954. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 50086 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 165 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 162 vectors produced by pass 0 Test12= 2.19D-14 1.00D-09 XBig12= 1.88D+02 1.75D+00. AX will form 162 AO Fock derivatives at one time. 162 vectors produced by pass 1 Test12= 2.19D-14 1.00D-09 XBig12= 2.89D+01 3.84D-01. 162 vectors produced by pass 2 Test12= 2.19D-14 1.00D-09 XBig12= 9.30D-02 2.50D-02. 162 vectors produced by pass 3 Test12= 2.19D-14 1.00D-09 XBig12= 3.69D-05 3.09D-04. 95 vectors produced by pass 4 Test12= 2.19D-14 1.00D-09 XBig12= 3.20D-09 4.18D-06. 3 vectors produced by pass 5 Test12= 2.19D-14 1.00D-09 XBig12= 4.26D-13 3.65D-08. 2 vectors produced by pass 6 Test12= 2.19D-14 1.00D-09 XBig12= 4.27D-16 1.05D-09. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 748 with 165 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 201.78 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 249.805 0.194 199.035 -0.321 -3.336 156.505 330.529 -2.026 307.185 -1.497 0.984 287.274 (Enter /mnt/data/applications/G09/g09/l716.exe) PT5664.100S 2017-07-20T15:44:59.000+02:00 -18.79831 -18.79794 -18.79701 -18.79169 -18.78892 -18.78742 -18.77033 -18.75647 -18.75473 -18.75048 -18.74977 -10.01890 -10.01770 -9.99081 -9.98363 -9.98167 -9.97709 -9.96571 -9.95923 -9.95721 -9.95646 -9.95613 -9.95437 -9.94516 -9.90864 -9.89882 -1.00078 -0.99059 -0.97336 -0.95539 -0.94751 -0.94058 -0.93486 -0.92826 -0.92296 -0.91750 -0.90927 -0.75627 -0.73799 -0.71940 -0.71364 -0.70266 -0.65251 -0.63530 -0.62536 -0.60186 -0.58846 -0.58025 -0.55984 -0.54502 -0.53525 -0.52519 -0.50970 -0.49689 -0.49157 -0.48350 -0.48153 -0.46794 -0.46196 -0.46088 -0.45442 -0.44546 -0.43411 -0.43012 -0.42798 -0.41921 -0.41363 -0.40073 -0.39623 -0.39309 -0.38740 -0.37805 -0.37389 -0.36963 -0.36775 -0.36272 -0.35901 -0.34289 -0.33808 -0.33477 -0.33169 -0.32924 -0.31748 -0.31078 -0.30466 -0.30127 -0.29368 -0.28997 -0.28631 -0.27867 -0.27488 -0.27219 -0.26253 -0.25784 -0.25459 -0.24344 -0.24115 -0.23341 -0.22960 -0.22905 -0.21801 -0.21054 -0.20623 -0.00730 0.00770 0.01887 0.02619 0.03309 0.04070 0.04693 0.05417 0.05796 0.07088 0.07219 0.07496 0.07921 0.08500 0.08907 0.09827 0.10254 0.10682 0.10919 0.11016 0.11374 0.11520 0.12181 0.12652 0.12994 0.13208 0.13791 0.14209 0.14938 0.15435 0.15620 0.15955 0.16442 0.17124 0.17246 0.17337 0.17751 0.17958 0.18282 0.19003 0.19234 0.19561 0.19862 0.20302 0.20768 0.21067 0.21311 0.21795 0.22054 0.22927 0.23577 0.23910 0.25115 0.26207 0.26576 0.26750 0.27314 0.28174 0.28662 0.30254 0.30789 0.31425 0.31608 0.32101 0.32468 0.32649 0.33567 0.34110 0.34254 0.35283 0.35964 0.36650 0.37460 0.37945 0.38313 0.39009 0.39480 0.39881 0.40271 0.40513 0.41772 0.42782 0.43121 0.43739 0.43934 0.45422 0.45987 0.46443 0.46989 0.48141 0.49701 0.51883 0.52694 0.53518 0.53922 0.54503 0.55906 0.56742 0.58796 0.60108 0.63167 0.63675 0.64359 0.65353 0.66574 0.68284 0.71263 0.72735 0.73797 0.74969 0.76271 0.77930 0.79520 0.80630 0.81008 0.81572 0.81821 0.82806 0.83245 0.84322 0.85307 0.85605 0.86521 0.87347 0.87868 0.88229 0.89387 0.89865 0.90767 0.91719 0.92948 0.93933 0.94570 0.95181 0.95793 0.96166 0.96564 0.97540 0.98598 0.99306 1.01105 1.02361 1.02568 1.03458 1.04062 1.06005 1.06761 1.07308 1.07621 1.08503 1.09693 1.09950 1.11574 1.11622 1.12355 1.13771 1.14293 1.16107 1.17455 1.18037 1.18367 1.18879 1.20097 1.21024 1.21687 1.23534 1.26875 1.27635 1.28934 1.31045 1.32612 1.33609 1.37847 1.42701 1.46588 1.50859 1.65754 1.66894 1.69052 1.70939 1.72472 1.75674 1.77097 1.78167 1.80709 1.85720 1.90036 22.38542 22.42131 22.47882 22.51270 22.52188 22.54936 22.55506 22.58489 22.59418 22.60336 22.61973 22.62678 22.63755 22.64686 22.66508 41.47223 41.49170 41.49612 41.50230 41.51316 41.52260 41.52796 41.54170 41.56215 41.57574 41.61316 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 O O O O O O O O O O O C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.275045 -0.227032 -0.289759 -0.517298 -0.273873 -0.489510 -0.461248 -0.430308 -0.421828 -0.415176 -0.439455 -0.083362 -0.087464 -0.039568 -0.022413 -0.157299 -0.198134 -0.066719 -0.135653 -0.104063 -0.042752 -0.393589 -0.360568 -0.205933 -0.390106 -0.678072 0.229013 0.272355 0.217549 0.189868 0.235777 0.268078 0.188640 0.250764 0.223587 0.217236 0.269561 0.188130 0.216883 0.219579 0.387302 0.398359 0.358079 0.359304 0.341618 0.222314 0.190663 0.329629 0.355818 0.218352 0.205841 0.211815 0.227295 0.212817 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 O O O O O O O O O O O C C C C C C C C C C C C C C C -0.275045 -0.227032 -0.289759 -0.129996 -0.273873 -0.091151 -0.103170 -0.071003 -0.080209 -0.085547 -0.083638 0.145651 0.184891 0.177981 0.167456 0.078478 0.069945 0.121920 0.115111 0.119524 0.174484 0.064103 0.075894 0.207044 0.034087 -0.026145 0.00000 3.14552718e+00 -7.50942096e-01 -7.67070053e-01 2.49804981e+02 1.94003139e-01 1.99034728e+02 -3.21086601e-01 -3.33563994e+00 1.56504518e+02 -4.0541 -0.0008 -0.0005 0.0004 4.3940 8.3513 15.3764 23.2669 30.6750 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 14.8620 23.1832 30.6498 42.3991 45.2762 55.7409 73.2287 87.4206 91.9111 97.4030 104.6641 110.1655 116.3015 133.9357 148.2373 168.3578 187.0727 198.3610 212.4080 219.2313 232.1147 239.6302 250.6274 257.8305 265.5623 274.8005 288.7663 303.8968 310.6280 325.4933 338.4993 350.6965 372.0303 375.8189 394.2379 406.3751 420.5367 429.0074 439.4915 444.6598 453.1948 459.5881 506.1248 522.8671 531.4932 593.1117 618.2517 657.7432 669.3430 703.7328 729.4430 754.6263 760.5807 764.0120 777.2990 810.2839 843.3320 856.3377 883.3665 892.0837 899.8207 927.5531 938.3469 943.3710 952.0592 967.2733 968.8154 990.1624 1002.0530 1006.4100 1012.6607 1022.9389 1027.8417 1039.1096 1050.5777 1052.7664 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