Gaussian 09 GINC-KIMIK2156 CBGUSER 000151084 EM64L-G09RevD.01 2-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 288.2121999999998 0 1 AuxInfo=1/0/N:19,17,16,13,12,14,20,10,18,9,21,23,15,22,6,4,7,11,8,5,3,2,1/CRV:11.3,12.3,13.3,14.3,21.1,22.1/rA:51OO1O1CCCCCCCCCCCC3CCCCCC3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s6;s7;s5;s7s9;s1s5;s4;s6;s11s12;s8;s13s15;s5;s8;s8;s18;s15;s2s20s21;s1s3;s4;s6;s7;s9;s9;s10;s10;s11;s12;s12;s13;s13;s14;s14;s16;s16;s17;s17;s17;s18;s18;s19;s19;s19;s20;s20;s21;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-2737.inp" -scrdir="/scratch/" chk=000151084.chk nprocshared=12 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 000151084 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 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 (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 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 11 11 12 12 12 13 13 13 14 14 15 15 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 23 11 23 22 23 5 6 12 24 9 11 17 7 13 25 8 10 26 15 18 19 10 27 28 29 30 14 31 14 32 33 16 34 35 36 37 16 21 38 39 40 41 42 20 43 44 45 46 47 22 48 49 22 50 51 1.4144 1.3652 1.2292 1.221 1.5407 1.5317 1.5267 1.1031 1.5338 1.5407 1.55 1.5614 1.5337 1.0955 1.5776 1.5543 1.1026 1.5341 1.5566 1.5455 1.5394 1.0978 1.0967 1.0944 1.0956 1.5411 1.0993 1.5395 1.0948 1.0957 1.5232 1.0962 1.0979 1.096 1.0958 1.5106 1.3437 1.097 1.0971 1.0946 1.0962 1.0931 1.5205 1.0992 1.0965 1.0945 1.095 1.0964 1.5056 1.0956 1.0944 1.4808 1.0849 1.1006 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 A105 A106 A107 A108 A109 11 5 5 5 6 6 12 4 4 4 9 9 11 4 4 4 7 7 13 6 6 6 8 8 10 7 7 7 15 15 18 5 5 5 10 10 27 7 7 7 9 9 29 1 1 1 5 5 14 4 4 4 14 14 32 6 6 6 16 16 34 11 11 11 12 12 36 8 8 16 13 13 13 15 15 38 5 5 5 40 40 41 8 8 8 20 20 43 8 8 8 45 45 46 18 18 18 22 22 48 15 15 22 2 2 20 1 1 3 1 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 22 22 22 23 23 23 23 6 12 24 12 24 24 9 11 17 11 17 17 7 13 25 13 25 25 8 10 26 10 26 26 15 18 19 18 19 19 10 27 28 27 28 28 9 29 30 29 30 30 5 14 31 14 31 31 14 32 33 32 33 33 16 34 35 34 35 35 12 36 37 36 37 37 16 21 21 15 38 39 38 39 39 40 41 42 41 42 42 20 43 44 43 44 44 45 46 47 46 47 47 22 48 49 48 49 49 22 50 50 20 21 21 3 51 51 115.9373 112.6939 103.4846 108.3719 119.1686 106.6744 105.9121 108.0247 99.3672 114.6692 114.7306 109.516 110.3438 108.7771 111.3979 109.1735 110.0944 109.7503 107.6286 112.8334 111.912 105.7089 113.9028 106.3024 105.3651 109.5087 108.2937 111.9709 109.9891 108.1705 108.8988 111.5271 110.0778 110.6656 108.4496 109.6594 106.3018 113.5892 110.2716 109.935 108.9429 107.5325 106.2766 113.0042 111.7732 108.7295 104.0248 109.6497 109.5617 104.0183 112.0136 111.468 111.3375 110.4123 107.6254 111.1824 110.1738 110.1622 108.6954 109.6745 106.8441 106.2327 112.6886 110.5566 110.3675 109.7865 107.2219 116.6883 123.9926 119.3086 112.1017 109.534 108.6185 108.9067 111.2981 106.2024 112.4421 110.5651 112.8042 107.0248 106.8155 106.841 113.6442 109.4183 110.7226 107.9289 108.4237 106.4149 112.2895 111.6234 111.5319 107.437 106.7863 106.8599 110.3808 109.1142 111.8706 108.4928 108.7801 108.1175 121.4041 121.8874 116.6201 121.8514 119.8842 118.1499 127.0036 108.5255 124.4708 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 D154 D155 D156 D157 D158 D159 D160 D161 D162 D163 D164 D165 D166 D167 D168 D169 D170 D171 D172 D173 D174 D175 D176 D177 D178 D179 D180 D181 D182 D183 D184 D185 23 23 23 11 11 51 6 6 6 12 12 12 24 24 24 5 5 5 12 12 12 24 24 24 5 5 5 6 6 6 24 24 24 4 4 4 11 11 11 17 17 17 4 4 4 9 9 9 17 17 17 4 4 4 9 9 9 11 11 11 4 4 4 13 13 13 25 25 25 4 4 4 7 7 7 25 25 25 6 6 6 10 10 10 26 26 26 6 6 6 8 8 8 26 26 26 7 7 18 18 19 19 7 7 7 15 15 15 19 19 19 7 7 7 15 15 15 18 18 18 5 5 5 27 27 27 28 28 28 1 1 1 5 5 5 31 31 31 4 4 4 32 32 32 33 33 33 6 6 6 34 34 34 35 35 35 8 8 8 21 21 21 8 8 16 16 8 8 8 43 43 43 44 44 44 18 18 48 48 49 49 15 15 50 50 1 1 1 1 1 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 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 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 15 15 15 15 15 15 15 15 15 15 18 18 18 18 18 18 18 18 18 20 20 20 20 20 20 21 21 21 21 11 11 11 23 23 23 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 12 12 12 12 12 12 12 12 12 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 17 17 17 17 17 17 17 17 17 7 7 7 7 7 7 7 7 7 13 13 13 13 13 13 13 13 13 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 15 15 15 15 15 15 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 10 10 10 10 10 10 10 10 10 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 21 21 21 21 20 20 20 20 20 20 20 20 20 22 22 22 22 22 22 22 22 22 22 5 14 31 3 51 1 9 11 17 9 11 17 9 11 17 7 13 25 7 13 25 7 13 25 14 32 33 14 32 33 14 32 33 10 27 28 10 27 28 10 27 28 1 14 31 1 14 31 1 14 31 40 41 42 40 41 42 40 41 42 8 10 26 8 10 26 8 10 26 16 34 35 16 34 35 16 34 35 15 18 19 15 18 19 15 18 19 9 29 30 9 29 30 9 29 30 16 21 16 21 16 21 20 43 44 20 43 44 20 43 44 45 46 47 45 46 47 45 46 47 7 29 30 7 29 30 7 29 30 12 36 37 12 36 37 12 36 37 11 36 37 11 36 37 11 36 37 15 38 39 15 38 39 15 38 39 13 38 39 13 38 39 22 50 22 50 22 48 49 22 48 49 22 48 49 2 21 2 21 2 21 2 20 2 20 177.1131 60.1712 -60.9019 0.0041 -179.916 -179.9081 -62.5678 177.4608 59.8473 167.3762 47.4049 -70.2087 55.2459 -64.7255 177.6609 59.8844 -178.5839 -59.8578 -178.5905 -57.0588 61.6674 -58.9243 62.6074 -178.6665 -34.7284 -155.0905 84.2489 -160.7583 78.8796 -41.7809 79.1875 -41.1746 -161.8352 56.7967 -63.6271 179.1615 166.5713 46.1475 -71.0639 -68.7246 170.8516 53.6403 -163.1275 -41.7005 75.4055 81.9586 -156.6144 -39.5083 -42.3086 79.1184 -163.7755 61.3492 -179.0931 -59.5275 -177.0465 -57.4889 62.0767 -49.8322 69.7254 -170.709 178.2499 -51.7168 62.4764 55.9257 -174.0409 -59.8477 -62.3673 67.666 -178.1408 -178.6002 60.8285 -56.8018 -57.8376 -178.4089 63.9608 61.7535 -58.8178 -176.4481 -49.2329 -169.1728 70.746 -178.2464 61.8136 -58.2676 66.1852 -53.7547 -173.836 49.5837 -73.0248 170.1171 179.0616 56.453 -60.4051 -64.8212 172.5702 55.7121 47.3408 -133.8497 166.2371 -14.9534 -74.9378 103.8717 164.4406 43.7335 -73.2494 44.802 -75.9051 167.112 -73.5753 165.7176 48.7347 -52.3131 68.4083 -172.133 68.445 -170.8336 -51.3749 -172.0403 -51.3189 68.1398 -52.4332 70.9049 -174.3118 68.9414 -167.7204 -52.9371 -175.3746 -52.0364 62.7469 143.5771 22.6053 -97.3625 21.3334 -99.6384 140.3938 -95.8338 143.1943 23.2266 8.1351 130.5889 -111.4291 128.9518 -108.5945 9.3875 -111.561 10.8927 128.8747 55.0635 -65.9447 178.4639 176.5028 55.4946 -60.0968 -67.0184 171.9734 56.3821 -51.206 70.1635 -173.0871 129.926 -108.7045 8.0449 -4.3285 179.2051 174.4516 -2.0148 -55.1212 -174.2558 66.1573 66.4196 -52.715 -172.3019 -178.6928 62.1726 -57.4143 -148.6407 35.2558 -29.1294 154.7671 88.2619 -87.8417 177.6293 -6.1879 -5.7266 170.4562 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 306 306 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 51 51 51 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= 18915 NPrTT= 94962 LenC2= 16647 LenP2D= 52946. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 286 RedAO= T EigKep= 7.22D-04 NBF= 286 NBsUse= 286 1.00D-06 EigRej= -1.00D+00 NBFU= 286 Using GEDIIS/GDIIS optimizer. local minimum Step number 11 out of a maximum of 306 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00192 0.00231 0.00256 0.00342 0.00412 0.00494 0.00547 0.00638 0.00764 0.00865 0.01176 0.01186 0.01446 0.01567 0.01968 0.02142 0.02285 0.02325 0.02714 0.02809 0.03276 0.03365 0.03451 0.03538 0.03583 0.03946 0.04087 0.04257 0.04321 0.04373 0.04588 0.04635 0.04685 0.04739 0.04805 0.04916 0.04975 0.05001 0.05117 0.05200 0.05268 0.05312 0.05413 0.05465 0.05540 0.05554 0.05584 0.05774 0.05869 0.06018 0.06139 0.06339 0.06988 0.07037 0.07225 0.07375 0.07430 0.07905 0.08049 0.08110 0.08148 0.08465 0.08577 0.08712 0.09419 0.09435 0.10072 0.11029 0.11481 0.11604 0.11831 0.12512 0.13785 0.13905 0.14516 0.15486 0.15741 0.15810 0.16003 0.16008 0.16017 0.16051 0.16072 0.16139 0.16991 0.18143 0.19006 0.19325 0.19921 0.20325 0.21549 0.21987 0.22510 0.23401 0.24831 0.25110 0.25724 0.26185 0.26570 0.26961 0.27244 0.27647 0.27832 0.28269 0.28576 0.28878 0.28993 0.29107 0.29344 0.29379 0.29516 0.30361 0.31391 0.32907 0.33274 0.33408 0.33483 0.33703 0.33779 0.33927 0.33940 0.33954 0.34027 0.34057 0.34062 0.34083 0.34097 0.34120 0.34138 0.34152 0.34180 0.34205 0.34209 0.34233 0.34270 0.34284 0.34300 0.34332 0.34436 0.34636 0.34756 0.35213 0.35753 0.52142 0.54648 0.86931 0.94993 RFO step: Lambda=-2.74681237D-08. 1 2 0.00047926 0.00000017 0.00000012 0.00000004 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 A98 A99 A100 A101 A102 A103 A104 A105 A106 A107 A108 A109 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 D154 D155 D156 D157 D158 D159 D160 D161 D162 D163 D164 D165 D166 D167 D168 D169 D170 D171 D172 D173 D174 D175 D176 D177 D178 D179 D180 D181 D182 D183 D184 D185 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1.88634 1.93400 1.89616 1.91882 1.85945 1.95706 1.91350 1.95084 1.87410 1.87881 1.88655 1.99040 1.89183 1.91241 1.89351 1.90519 1.86640 1.95647 1.93535 1.93214 1.88344 1.87407 1.87932 1.94817 1.94675 1.92994 1.89772 1.87871 1.85905 2.16665 2.10009 2.01528 2.13182 2.12581 2.02454 2.20017 1.89233 2.19068 -2.78141 1.44551 -0.67278 -0.00831 3.13010 3.13789 -1.07427 3.10582 1.07933 2.91416 0.81106 -1.21542 0.94892 -1.15418 3.10252 1.02280 -3.14080 -1.06155 -3.10537 -0.98578 1.09347 -1.00095 1.11864 -3.08530 -0.57495 -2.68668 1.50855 -2.80382 1.36763 -0.72032 1.38155 -0.73018 -2.81814 0.98776 -1.11496 3.11606 2.89148 0.78876 -1.26340 -1.19194 2.98853 0.93637 -2.87178 -0.74541 1.34286 1.40912 -2.74770 -0.65943 -0.79916 1.32720 -2.86771 0.97544 3.05538 -1.13623 3.10134 -1.10190 0.98967 -0.92840 1.15155 -3.04006 3.12148 -0.90250 1.11788 0.98815 -3.03583 -1.01544 -1.08627 1.17293 -3.08987 -3.08787 1.07255 -0.97590 -0.98228 -3.10504 1.12969 1.10854 -1.01422 -3.06267 -0.88029 -2.96542 1.20132 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0.00069 0.00068 0.00079 0.00006 -0.00002 -0.00009 0.00005 0.00004 0.00009 0.00001 0.00001 0.00005 -0.00001 -0.00002 0.00003 0.00030 0.00035 0.00033 0.00030 0.00036 0.00033 0.00036 0.00042 0.00039 -0.00019 -0.00020 -0.00019 -0.00017 -0.00018 -0.00017 -0.00020 -0.00022 -0.00020 -0.00019 -0.00015 -0.00014 -0.00023 -0.00020 -0.00019 -0.00015 -0.00011 -0.00010 0.00025 0.00016 0.00017 0.00028 0.00019 0.00020 0.00017 0.00007 0.00009 0.00040 0.00036 0.00040 0.00038 0.00034 0.00038 0.00047 0.00043 0.00047 -0.00029 -0.00041 -0.00037 -0.00026 -0.00038 -0.00034 -0.00031 -0.00043 -0.00039 0.00011 0.00016 0.00011 0.00006 0.00011 0.00007 0.00012 0.00017 0.00012 0.00029 0.00025 0.00028 0.00046 0.00042 0.00045 0.00040 0.00036 0.00038 0.00025 0.00030 0.00034 0.00018 0.00023 0.00027 0.00022 0.00027 0.00031 -0.00005 -0.00006 -0.00003 -0.00003 0.00008 0.00007 0.00013 0.00016 0.00016 0.00007 0.00011 0.00011 -0.00002 0.00001 0.00001 0.00007 0.00002 0.00005 0.00006 0.00000 0.00004 0.00014 0.00008 0.00012 0.00002 -0.00006 -0.00007 0.00001 -0.00006 -0.00008 -0.00003 -0.00011 -0.00012 -0.00026 -0.00022 -0.00022 -0.00024 -0.00021 -0.00021 -0.00033 -0.00029 -0.00029 0.00026 0.00022 0.00023 0.00025 0.00022 0.00022 0.00021 0.00017 0.00018 0.00011 0.00011 0.00012 0.00006 0.00006 0.00008 0.00010 0.00010 0.00012 -0.00014 -0.00021 -0.00014 -0.00014 -0.00020 -0.00013 0.00003 0.00001 0.00002 0.00000 -0.00010 -0.00020 -0.00018 -0.00016 -0.00025 -0.00024 -0.00014 -0.00023 -0.00022 0.00003 0.00013 0.00015 0.00024 0.00013 0.00022 0.00002 -0.00007 0.00003 -0.00006 2.83028 2.61632 2.39947 2.35774 2.95231 2.91477 2.93648 2.10816 2.92059 2.92677 2.93264 2.95612 2.91791 2.09915 2.99781 2.94301 2.10852 2.91088 2.95059 2.95321 2.93535 2.09859 2.09275 2.09063 2.08922 2.94497 2.09187 2.96383 2.08566 2.09064 2.92392 2.09103 2.09703 2.08803 2.08326 2.86787 2.59422 2.10037 2.08854 2.08637 2.08520 2.08360 2.91439 2.09610 2.08918 2.08645 2.08704 2.08735 2.88646 2.08693 2.09627 2.78992 2.07520 2.09172 2.03696 1.97583 1.82046 1.85198 2.08582 1.85103 1.86420 1.88587 1.71765 1.97931 2.01750 1.93601 1.91916 1.89719 1.94371 1.89997 1.92131 1.91419 1.88728 1.97995 1.96041 1.83782 1.96925 1.84030 1.86250 1.90025 1.89398 1.95126 1.91631 1.88531 1.91661 1.93758 1.90418 1.93511 1.90711 1.91105 1.86730 1.98101 1.91865 1.91177 1.90166 1.89132 1.85501 1.93332 1.95999 1.86670 1.84327 1.93352 1.92832 1.81597 1.95596 1.93443 1.95169 1.93737 1.86982 1.94337 1.92496 1.90601 1.90900 1.91065 1.86828 1.83356 1.91065 1.93509 1.94336 1.96718 1.87430 2.04466 2.14064 2.09719 1.96527 1.88628 1.93400 1.89621 1.91886 1.85947 1.95702 1.91350 1.95088 1.87409 1.87881 1.88655 1.99033 1.89181 1.91245 1.89352 1.90523 1.86639 1.95639 1.93527 1.93217 1.88348 1.87412 1.87937 1.94813 1.94684 1.92988 1.89777 1.87870 1.85903 2.16663 2.10001 2.01539 2.13178 2.12581 2.02459 2.20015 1.89235 2.19068 -2.78072 1.44619 -0.67199 -0.00825 3.13009 3.13780 -1.07422 3.10587 1.07942 2.91417 0.81107 -1.21537 0.94890 -1.15419 3.10254 1.02309 -3.14044 -1.06123 -3.10507 -0.98542 1.09380 -1.00059 1.11906 -3.08491 -0.57513 -2.68688 1.50837 -2.80399 1.36745 -0.72049 1.38134 -0.73040 -2.81834 0.98757 -1.11511 3.11592 2.89125 0.78857 -1.26359 -1.19209 2.98842 0.93626 -2.87153 -0.74526 1.34302 1.40941 -2.74751 -0.65922 -0.79899 1.32727 -2.86763 0.97583 3.05574 -1.13583 3.10172 -1.10156 0.99005 -0.92793 1.15198 -3.03959 3.12119 -0.90291 1.11751 0.98789 -3.03621 -1.01578 -1.08658 1.17250 -3.09026 -3.08776 1.07271 -0.97578 -0.98222 -3.10493 1.12976 1.10866 -1.01405 -3.06255 -0.88000 -2.96517 1.20159 -3.13459 1.06343 -1.05300 1.12221 -0.96297 -3.07939 0.88828 -1.24645 3.00460 -3.13030 1.01816 -1.01397 -1.11719 3.03127 0.99913 0.82856 -2.35309 2.89977 -0.28187 -1.29370 1.80784 2.86701 0.75605 -1.27488 0.79193 -1.31903 2.93323 -1.27857 2.89365 0.86273 -0.97679 1.12942 -3.06892 1.11360 -3.06338 -0.97854 -3.08007 -0.97385 1.11099 -0.93364 1.21048 -3.06138 1.16731 -2.97176 -0.96043 -3.07595 -0.93184 1.07949 2.52082 0.43228 -1.63244 0.41184 -1.67670 2.54177 -1.67988 2.51477 0.45006 0.10159 2.16820 -2.00736 2.21619 -2.00039 0.10724 -1.97991 0.08670 2.19433 0.92210 -1.17248 3.07940 3.05406 0.95949 -1.07182 -1.18716 3.00145 0.97015 -0.87250 1.21633 -3.03819 2.30809 -1.88626 0.14240 -0.08256 3.11308 3.01782 -0.06974 -0.95133 -3.07827 1.13957 1.15868 -0.96826 -3.03361 -3.09657 1.05968 -1.00567 -2.62360 0.56554 -0.46859 2.72055 1.53877 -1.55527 3.12553 -0.06344 -0.06774 3.02648 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000039 0.000006 0.002124 0.000479 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.376698e-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 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 11 11 12 12 12 13 13 13 14 14 15 15 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 23 11 23 22 23 5 6 12 24 9 11 17 7 13 25 8 10 26 15 18 19 10 27 28 29 30 14 31 14 32 33 16 34 35 36 37 16 21 38 39 40 41 42 20 43 44 45 46 47 22 48 49 22 50 51 1.4977 1.3845 1.2697 1.2477 1.5623 1.5424 1.5539 1.1156 1.5455 1.5488 1.5519 1.5643 1.5441 1.1108 1.5864 1.5574 1.1158 1.5404 1.5614 1.5628 1.5533 1.1105 1.1074 1.1063 1.1056 1.5584 1.107 1.5685 1.1037 1.1063 1.5473 1.1065 1.1097 1.1049 1.1024 1.5177 1.3728 1.1115 1.1052 1.1041 1.1034 1.1026 1.5422 1.1092 1.1056 1.1041 1.1044 1.1046 1.5275 1.1044 1.1093 1.4764 1.0982 1.1069 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 A105 A106 A107 A108 A109 11 5 5 5 6 6 12 4 4 4 9 9 11 4 4 4 7 7 13 6 6 6 8 8 10 7 7 7 15 15 18 5 5 5 10 10 27 7 7 7 9 9 29 1 1 1 5 5 14 4 4 4 14 14 32 6 6 6 16 16 34 11 11 11 12 12 36 8 8 16 13 13 13 15 15 38 5 5 5 40 40 41 8 8 8 20 20 43 8 8 8 45 45 46 18 18 18 22 22 48 15 15 22 2 2 20 1 1 3 1 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 22 22 22 23 23 23 23 6 12 24 12 24 24 9 11 17 11 17 17 7 13 25 13 25 25 8 10 26 10 26 26 15 18 19 18 19 19 10 27 28 27 28 28 9 29 30 29 30 30 5 14 31 14 31 31 14 32 33 32 33 33 16 34 35 34 35 35 12 36 37 36 37 37 16 21 21 15 38 39 38 39 39 40 41 42 41 42 42 20 43 44 43 44 44 45 46 47 46 47 47 22 48 49 48 49 49 22 50 50 20 21 21 3 51 51 116.7196 113.2091 104.3047 106.1119 119.5057 106.0571 106.8093 108.0534 98.4163 113.4091 115.5928 110.921 109.9599 108.7052 111.369 108.8591 110.077 109.6748 108.1338 113.4398 112.3307 105.296 112.8319 105.4403 106.7101 108.8738 108.5177 111.8073 109.7956 108.0183 109.8105 111.0109 109.1022 110.8732 109.2725 109.4956 106.9888 113.5049 109.9333 109.5336 108.9573 108.3615 106.286 110.7706 112.3057 106.9522 105.6078 110.7794 110.4876 104.0469 112.0695 110.8319 111.823 111.0046 107.1344 111.3495 110.2925 109.205 109.3786 109.4715 107.0428 105.0556 109.4737 110.8716 111.3474 112.7097 107.389 117.1484 122.6521 120.1597 112.6042 108.0793 110.8102 108.6421 109.9403 106.5389 112.1315 109.6354 111.7749 107.3778 107.6477 108.0911 114.0413 108.3939 109.5732 108.4902 109.1596 106.9366 112.0975 110.8874 110.7033 107.9132 107.3765 107.6772 111.6217 111.5408 110.5773 108.7315 107.6423 106.516 124.1401 120.3266 115.4671 122.1443 121.8001 115.9977 126.0604 108.4226 125.5167 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 D154 D155 D156 D157 D158 D159 D160 D161 D162 D163 D164 D165 D166 D167 D168 D169 D170 D171 D172 D173 D174 D175 D176 D177 D178 D179 D180 D181 D182 D183 D184 23 23 23 11 11 51 6 6 6 12 12 12 24 24 24 5 5 5 12 12 12 24 24 24 5 5 5 6 6 6 24 24 24 4 4 4 11 11 11 17 17 17 4 4 4 9 9 9 17 17 17 4 4 4 9 9 9 11 11 11 4 4 4 13 13 13 25 25 25 4 4 4 7 7 7 25 25 25 6 6 6 10 10 10 26 26 26 6 6 6 8 8 8 26 26 26 7 7 18 18 19 19 7 7 7 15 15 15 19 19 19 7 7 7 15 15 15 18 18 18 5 5 5 27 27 27 28 28 28 1 1 1 5 5 5 31 31 31 4 4 4 32 32 32 33 33 33 6 6 6 34 34 34 35 35 35 8 8 8 21 21 21 8 8 16 16 8 8 8 43 43 43 44 44 44 18 18 48 48 49 49 15 15 50 1 1 1 1 1 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 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 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 15 15 15 15 15 15 15 15 15 15 18 18 18 18 18 18 18 18 18 20 20 20 20 20 20 21 21 21 11 11 11 23 23 23 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 12 12 12 12 12 12 12 12 12 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 17 17 17 17 17 17 17 17 17 7 7 7 7 7 7 7 7 7 13 13 13 13 13 13 13 13 13 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 15 15 15 15 15 15 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 10 10 10 10 10 10 10 10 10 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 21 21 21 21 20 20 20 20 20 20 20 20 20 22 22 22 22 22 22 22 22 22 5 14 31 3 51 1 9 11 17 9 11 17 9 11 17 7 13 25 7 13 25 7 13 25 14 32 33 14 32 33 14 32 33 10 27 28 10 27 28 10 27 28 1 14 31 1 14 31 1 14 31 40 41 42 40 41 42 40 41 42 8 10 26 8 10 26 8 10 26 16 34 35 16 34 35 16 34 35 15 18 19 15 18 19 15 18 19 9 29 30 9 29 30 9 29 30 16 21 16 21 16 21 20 43 44 20 43 44 20 43 44 45 46 47 45 46 47 45 46 47 7 29 30 7 29 30 7 29 30 12 36 37 12 36 37 12 36 37 11 36 37 11 36 37 11 36 37 15 38 39 15 38 39 15 38 39 13 38 39 13 38 39 22 50 22 50 22 48 49 22 48 49 22 48 49 2 21 2 21 2 21 2 20 2 -159.3629 82.8218 -38.5473 -0.4763 179.3416 179.7877 -61.5511 177.9506 61.8413 166.969 46.4706 -69.6387 54.3689 -66.1295 177.7612 58.6019 -179.9545 -60.8225 -177.9246 -56.4811 62.651 -57.3505 64.0931 -176.7749 -32.9419 -153.9352 86.4338 -160.6473 78.3595 -41.2715 79.157 -41.8363 -161.4673 56.5944 -63.8824 178.5373 165.6696 45.1928 -72.3875 -68.293 171.2302 53.6499 -164.5406 -42.7091 76.9401 80.7368 -157.4316 -37.7824 -45.7885 76.043 -164.3078 55.8884 175.0605 -65.1012 177.6937 -63.1341 56.7041 -53.1932 65.9789 -174.1828 178.8476 -51.7095 64.0501 56.6169 -173.9403 -58.1807 -62.2388 67.204 -177.0364 -176.9219 61.4528 -55.9147 -56.2806 -177.906 64.7265 63.5145 -58.1108 -175.4783 -50.4367 -169.9059 68.8303 -179.625 60.9058 -60.358 64.2749 -55.1944 -176.4582 50.8802 -71.4337 172.1313 -179.363 58.3231 -58.1119 -64.0226 173.6636 57.2286 47.4757 -134.8186 166.1463 -16.148 -74.128 103.5776 164.2602 43.309 -73.0543 45.3702 -75.581 168.0557 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= 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 288.2121999999998 AuxInfo=1/0/N:19,17,16,13,12,14,20,10,18,9,21,23,15,22,6,4,7,11,8,5,3,2,1/CRV:11.3,12.3,13.3,14.3,21.1,22.1/rA:51OO1O1CCCCCCCCCCCC3CCCCCC3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s6;s7;s5;s7s9;s1s5;s4;s6;s11s12;s8;s13s15;s5;s8;s8;s18;s15;s2s20s21;s1s3;s4;s6;s7;s9;s9;s10;s10;s11;s12;s12;s13;s13;s14;s14;s16;s16;s17;s17;s17;s18;s18;s19;s19;s19;s20;s20;s21;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.7332330 0.1219495 0.1145933 -9.95758 -9.92777 -9.92454 -9.91417 -9.90847 -9.90265 -9.90201 -9.90046 -9.89827 -9.89638 -9.89530 -9.89442 -9.89440 -9.89339 -9.89304 -9.89145 -9.89031 -9.88472 -1.04057 -0.96266 -0.95305 -0.80730 -0.78949 -0.74033 -0.73189 -0.70643 -0.69108 -0.67347 -0.66114 -0.64459 -0.62483 -0.60947 -0.57958 -0.57743 -0.55819 -0.54349 -0.51966 -0.50453 -0.49921 -0.49058 -0.47462 -0.45393 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3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 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 1 -2.7295 -0.8861 3.0314 4.1743 -190.3857 -131.9405 -140.4686 2.3748 3.5489 2.2162 -36.1207 22.3244 13.7963 2.3748 3.5489 2.2162 -199.2246 7.2339 -12.6115 12.1616 -58.6067 136.1228 0.8881 -0.9066 -7.5643 -6.5512 -12442.7697 -1480.2170 -761.1334 291.1680 64.1943 49.2717 0.4758 -2.7149 14.8721 -1788.4673 -1968.8759 -371.0506 61.5830 -6.3105 4.2157 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 288.2121999999998 AuxInfo=1/0/N:19,17,16,13,12,14,20,10,18,9,21,23,15,22,6,4,7,11,8,5,3,2,1/CRV:11.3,12.3,13.3,14.3,21.1,22.1/rA:51OO1O1CCCCCCCCCCCC3CCCCCC3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s6;s7;s5;s7s9;s1s5;s4;s6;s11s12;s8;s13s15;s5;s8;s8;s18;s15;s2s20s21;s1s3;s4;s6;s7;s9;s9;s10;s10;s11;s12;s12;s13;s13;s14;s14;s16;s16;s17;s17;s17;s18;s18;s19;s19;s19;s20;s20;s21;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6799408 0.1201370 0.1131545 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= 269 269 270 271 272 MxSgAt= 51 MxSgA2= 51. 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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= 18915 NPrTT= 94962 LenC2= 16581 LenP2D= 52646. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 286 RedAO= T EigKep= 7.34D-04 NBF= 286 NBsUse= 286 1.00D-06 EigRej= -1.00D+00 NBFU= 286 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= 268 269 269 270 271 MxSgAt= 51 MxSgA2= 51. 1 Closed 1 0 1 -1002.72653327415 -1002.90788416319 -0.181350889044 -1003.05921614332 -0.151331980127 -1001.98100883132 1.078207312003 -1003.14760558446 -1.166596753146 -1003.24843228622 -0.100826701760 -1003.25578008494 -0.007347798721 -1003.25639615543 -0.000616070485 -1003.25648000742 -0.000083851996 -1003.25650489223 -0.000024884809 -1003.25636861354 0.000136278691 -1003.25636914450 -0.000000530955 -1003.25636931086 -0.000000166367 -1003.25636995373 -0.000000642870 -1003.25637005021 -0.000000096475 -1003.25637005356 -0.000000003352 -1003.25637005388 -0.000000000319 -1003.25637005392 -0.000000000047 -1003.25637005393 -0.000000000009 -1003.25637005 19 9.994454138283e+02 -6.471563800944e+03 2.401218424646e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=854291357. IVT= 269188 IEndB= 269188 NGot= 2818572288 MDV= 1976100740 LenX= 1976100740 LenY= 1976018503 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= 41041 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.07385415e+00 -3.48599090e-01 1.19265487e+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 8 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.015805933 -0.027024199 0.015533188 0.053578115 0.005468329 -0.026896178 -0.007225117 0.026384618 -0.028496830 0.005566580 0.001153637 0.007521555 -0.000532470 -0.014207090 -0.000299650 0.002108783 -0.001166861 -0.009244017 -0.003518333 0.000726645 0.005378116 0.000436193 -0.006455696 -0.005370745 0.000995260 -0.000847498 0.000009057 0.003122337 0.001969086 0.001164915 0.025549145 0.022317542 -0.003910123 0.002423528 0.008011844 0.003109915 -0.006247593 -0.001275713 0.003771461 -0.001393738 0.015996342 -0.008391653 -0.023575790 0.006218752 0.008539117 0.003935502 0.000888915 -0.002736397 -0.000989417 0.002924107 -0.001574432 -0.005399622 0.000760006 0.003194439 -0.000267388 0.000537855 0.004677339 -0.004368631 -0.002614295 -0.005746859 0.013915700 -0.016641510 -0.005625888 -0.029462220 0.009074914 0.018431274 -0.011494696 -0.027577198 0.021459147 0.000981867 -0.004214421 -0.007103287 -0.000904574 -0.000688363 0.009136218 0.001924065 0.003030817 -0.007517568 -0.001296110 0.002158725 -0.008316824 -0.002657991 -0.006281185 0.002164716 0.000682788 -0.001463823 0.007683480 0.004913634 -0.004594029 -0.002641596 0.000507925 -0.001072167 -0.006285470 0.001579797 0.005780143 -0.001476695 0.002731021 0.002393386 0.006403113 -0.004647050 0.005196508 0.001855386 -0.000110742 -0.000289555 -0.007352445 -0.005255307 -0.003276573 0.003188889 -0.005334350 0.000415365 -0.001631634 -0.002030688 -0.000059961 0.008823166 0.006645095 0.002714026 -0.001219438 -0.003844292 0.005232157 0.001928506 -0.003550391 -0.004060273 -0.001343118 0.006711009 -0.000051126 0.001164315 -0.002914364 0.001807562 -0.005778123 -0.004659094 -0.004269230 0.002884902 -0.003932526 0.004366155 0.003396454 -0.002608625 -0.005773613 -0.000112265 0.005583546 0.000989327 0.000636270 0.006409952 -0.003646345 -0.000929486 0.002638616 -0.001797528 0.007387846 0.003584747 0.006326728 -0.002266537 -0.002498154 -0.003495241 0.002824476 0.053578115 0.009556856 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1003.27409722143 -1003.27410985895 -0.000012637523 -1003.27410879523 0.000001063715 -1003.27411002871 -0.000001233473 -1003.27411005193 -0.000000023220 -1003.27411006091 -0.000000008981 -1003.27411006181 -0.000000000903 -1003.27411006177 0.000000000036 -1003.27411006173 0.000000000044 -1003.27411006 9 9.981474734518e+02 -6.421958983062e+03 2.377185173749e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=854291357. IVT= 269188 IEndB= 269188 NGot= 2818572288 MDV= 1976100740 LenX= 1976100740 LenY= 1976018503 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= 41041 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 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 -18.815406 -18.772738 -18.739449 -10.030978 -9.975306 -9.963390 -9.933360 -9.932587 -9.920057 -9.913990 -9.910900 -9.910237 -9.908843 -9.904856 -9.904287 -9.904169 -9.903074 -9.902703 -9.900958 -9.900559 -9.900427 -9.898681 -9.887607 -1.014795 -0.941210 -0.931163 -0.803432 -0.785291 -0.736988 -0.728767 -0.702809 -0.687899 -0.667647 -0.658165 -0.639534 -0.623257 -0.610666 -0.579052 -0.574161 -0.557643 -0.544100 -0.520224 -0.501833 -0.497945 -0.486167 -0.470903 -0.450708 -0.443805 -0.436407 -0.424774 -0.419743 -0.412379 -0.405463 -0.403650 -0.393638 -0.392837 -0.386764 -0.378690 -0.373792 -0.370006 -0.363743 -0.356843 -0.352578 -0.347052 -0.343510 -0.341491 -0.336773 -0.333417 -0.323333 -0.319051 -0.317374 -0.312612 -0.309235 -0.300190 -0.299052 -0.295607 -0.288455 -0.283183 -0.280026 -0.277476 -0.263136 -0.257437 -0.251028 -0.238099 -0.228463 -0.186681 -0.086414 -0.059119 0.016457 0.042954 0.059003 0.060873 0.070061 0.074377 0.084754 0.090063 0.090407 0.095063 0.102390 0.105241 0.111063 0.112705 0.115796 0.123294 0.123836 0.125019 0.129745 0.132130 0.133644 0.141690 0.143108 0.148363 0.150184 0.158109 0.160489 0.163874 0.168026 0.170862 0.171950 0.180367 0.183999 0.186969 0.194484 0.195385 0.200305 0.205330 0.208766 0.212474 0.217679 0.218730 0.224265 0.226301 0.230358 0.235454 0.239362 0.244188 0.248913 0.256265 0.262737 0.270149 0.275201 0.281037 0.289550 0.292674 0.296432 0.302536 0.302844 0.312672 0.321618 0.332873 0.335974 0.338086 0.340619 0.347165 0.356095 0.361772 0.363609 0.368714 0.372642 0.375660 0.386707 0.395657 0.400450 0.406626 0.417155 0.419594 0.426489 0.432988 0.437112 0.444162 0.448763 0.456847 0.464676 0.467311 0.477310 0.484111 0.490582 0.503487 0.512825 0.516498 0.523697 0.528691 0.542145 0.549965 0.559379 0.565524 0.570529 0.582791 0.594876 0.601366 0.604050 0.615273 0.622865 0.640884 0.641834 0.660403 0.669872 0.694531 0.698987 0.705138 0.724108 0.751290 0.773584 0.787651 0.820058 0.825106 0.833996 0.838983 0.855062 0.872091 0.878374 0.884784 0.887050 0.900021 0.916698 0.927494 0.940491 0.949971 0.954021 0.970958 0.972645 0.994029 1.008920 1.016025 1.022305 1.032094 1.040606 1.061172 1.070540 1.079120 1.095639 1.102085 1.115389 1.124421 1.125699 1.128977 1.138407 1.150965 1.161523 1.171206 1.178914 1.185408 1.222165 1.231162 1.257663 1.258125 1.278066 1.282780 1.305036 1.317473 1.327216 1.334745 1.373277 1.400431 1.439534 1.459633 1.478020 1.534637 1.591288 1.633025 1.638092 1.710183 1.792807 22.371436 22.385952 22.472841 22.532303 22.588781 22.593462 22.600026 22.610033 22.629794 22.632970 22.647178 22.668630 22.674244 22.682945 22.696926 22.709098 22.732655 22.744961 22.759243 22.787274 41.476639 41.527250 41.568073 29.115261 29.117659 29.117293 15.957072 15.956567 15.958313 15.954983 15.958323 15.957748 15.957973 15.955927 15.956843 15.956433 15.956882 15.956874 15.957163 15.952748 15.957397 15.955231 15.957180 15.956449 15.955737 15.955640 2.512809 2.823864 2.620937 1.304554 1.374247 1.409539 1.364798 1.437571 1.501523 1.518894 1.484513 1.564912 1.356526 1.444318 1.404139 1.632172 1.366260 1.450693 1.433913 1.436569 1.196986 1.329255 1.432409 1.147581 1.099168 1.040549 1.124261 1.623378 1.126630 1.298350 1.328159 1.327783 1.713593 1.194534 1.193590 1.313834 1.185731 1.152785 1.395093 1.235243 1.240887 1.301317 1.287149 1.335878 1.455542 1.284462 1.569089 1.472535 1.415804 1.478062 1.335361 1.368681 1.402973 1.486867 1.409756 1.232664 1.289957 1.779025 1.820644 1.573544 2.342845 1.479354 2.327985 1.813045 2.259013 1.641999 1.976614 1.120304 1.160217 1.151629 1.140764 1.270668 1.116531 1.254157 1.146659 1.146169 1.234638 1.122526 1.534635 1.152070 1.247401 1.245390 1.202274 1.221807 1.414517 1.099395 1.408516 1.271708 1.101718 1.276087 1.263085 1.296237 1.316066 1.307472 1.347080 1.341736 1.358155 1.234426 1.320018 1.337760 1.401690 1.420486 1.346026 1.380607 1.788402 1.703554 1.343812 1.510079 1.447518 1.628151 1.568245 1.545940 1.507955 1.313406 1.499444 1.656561 1.673533 1.701886 1.683644 1.484561 1.621115 1.468957 1.523302 1.656255 1.469990 1.645870 1.629029 2.193396 1.601702 1.782780 2.088390 1.402271 1.995701 2.017130 1.922476 2.135944 1.969084 2.196832 2.033402 2.224085 2.002870 1.995857 2.006749 2.198205 1.974439 2.510494 2.332970 2.228529 2.083381 1.951681 2.034615 2.183495 2.230752 2.697003 2.405956 2.284922 2.432711 2.070857 2.415182 2.133132 2.172328 2.262795 2.296153 2.096792 2.052896 2.103348 2.147500 2.416003 2.028850 2.072566 2.135717 1.972171 2.107156 2.099576 2.351478 2.457577 2.259493 2.028943 2.209725 2.233579 2.478407 2.374250 2.379891 2.455756 2.583486 2.591794 2.520506 2.844483 2.720735 2.575261 2.713660 2.837049 2.966162 3.033361 3.043370 2.957514 2.795586 2.988945 3.021869 3.060720 2.995246 2.953378 2.822325 2.834936 2.957824 2.938611 2.882276 2.699623 2.896899 2.713019 2.731338 2.764089 2.731668 2.758346 2.729693 2.725180 2.739235 2.863505 2.876076 2.724794 2.805905 2.793868 2.856060 2.809667 2.844197 2.830899 2.839026 2.929381 2.855171 2.944939 2.862643 2.882206 3.331915 3.055447 3.265132 4.758626 3.538785 3.446648 5.070693 5.056500 57.407956 57.405313 57.418097 57.408330 57.411613 57.408148 57.407773 57.410536 57.390888 57.402145 57.405290 57.392932 57.386260 57.392090 57.375616 57.392407 57.395743 57.395605 57.394036 57.406188 105.848257 105.846450 105.842925 9.981474734518D+02 PT9289.800S Sat Sep 2 18:48:12 2017 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|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 1.13230 0.85932 0.94845 0.87754 1.01096 1.22285 1.22846 0.11598 0.40426 0.40481 1.13247 0.85920 0.97361 0.84748 1.06851 1.34996 0.97544 0.23922 0.44301 0.32028 1.13251 0.85920 0.97707 0.84921 1.28882 1.06691 1.03515 0.41646 0.28398 0.29484 1.17428 0.81390 0.71699 0.60395 0.87929 0.86112 0.90055 0.04112 0.03513 0.12986 1.17432 0.81383 0.72015 0.52174 0.85710 0.88036 0.85762 -0.05456 -0.03596 -0.12947 1.17427 0.81390 0.71843 0.59958 0.87060 0.86396 0.90427 0.04071 0.03551 0.12253 1.17435 0.81393 0.71788 0.62011 0.84658 0.86353 0.89780 -0.01332 0.05145 0.13595 1.17433 0.81373 0.71490 0.62505 0.86752 0.85806 0.85932 0.01199 -0.07971 -0.09126 1.17425 0.81408 0.72080 0.65571 0.87032 0.90131 0.90636 0.11525 0.17338 0.21793 1.17423 0.81409 0.71852 0.65788 0.86942 0.88795 0.92322 0.09863 0.17542 0.23124 1.17437 0.81388 0.74039 0.59387 0.80056 0.84750 0.93241 0.01530 0.05399 0.20075 1.17422 0.81413 0.71970 0.63843 0.85724 0.90573 0.92431 0.07640 0.17894 0.29567 1.17424 0.81412 0.72198 0.64269 0.87077 0.89959 0.91380 0.06482 0.17161 0.22672 1.17423 0.81415 0.72081 0.61847 0.89602 0.85399 0.93471 0.13111 0.10375 0.22267 1.17448 0.81374 0.76059 0.38090 0.91097 0.90086 0.73658 -0.11289 -0.23894 0.11541 1.17419 0.81409 0.72009 0.68969 0.89288 0.89488 0.91806 0.15598 0.16234 0.23525 1.17419 0.81422 0.72117 0.72784 0.93214 0.93148 0.86757 0.24142 0.27088 0.15766 1.17425 0.81413 0.72095 0.64732 0.86747 0.90119 0.91028 0.06022 0.20234 0.21853 1.17420 0.81418 0.72211 0.72743 0.93166 0.92749 0.86816 0.26300 0.25215 0.15292 1.17418 0.81409 0.72440 0.64175 0.88857 0.89308 0.93414 0.10138 0.14916 0.25204 1.17434 0.81388 0.74599 0.62423 0.91158 0.92413 0.80806 0.15650 0.23198 0.23726 1.17458 0.81385 0.79433 0.33557 0.84054 0.93610 0.71277 0.05859 0.03153 0.13398 1.17457 0.81405 0.81472 0.34885 0.85107 0.84474 0.80152 0.12910 0.11504 0.12636 0.52081 0.24300 0.52444 0.23178 0.51948 0.26720 0.51922 0.27494 0.51874 0.25251 0.52241 0.24717 0.52149 0.24967 0.52013 0.20348 0.52101 0.25511 0.52077 0.24157 0.52085 0.24486 0.51837 0.25531 0.51625 0.25241 0.51617 0.23014 0.51599 0.25476 0.51790 0.24357 0.51708 0.24745 0.51261 0.24455 0.51811 0.25459 0.51805 0.25849 0.51988 0.25645 0.51695 0.25785 0.51572 0.25210 0.51499 0.24594 0.51266 0.24156 0.51414 0.24052 0.51636 0.21286 0.51253 0.28320 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 O O O C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.204917 -0.209176 -0.204139 -0.156201 0.394871 -0.143769 -0.108262 0.246071 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2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 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 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 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|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 1.13242 0.85924 0.95401 0.89262 1.02535 1.18924 1.19932 0.18967 0.41519 0.38398 1.13255 0.85914 0.97673 0.86730 1.04390 1.34744 0.96894 0.25179 0.45460 0.33314 1.13256 0.85916 0.97876 0.86008 1.24706 1.07646 1.04423 0.42496 0.35006 0.25713 1.17434 0.81392 0.71552 0.62128 0.86921 0.84944 0.89493 0.03998 0.03641 0.11058 1.17435 0.81386 0.71950 0.53165 0.84963 0.87117 0.85772 -0.05435 -0.03177 -0.11071 1.17430 0.81392 0.71681 0.61875 0.86475 0.86015 0.89823 0.03929 0.03320 0.13393 1.17437 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0.92183 0.85902 0.25754 0.24738 0.15194 1.17424 0.81411 0.72205 0.66679 0.87555 0.88689 0.92478 0.10379 0.16044 0.23425 1.17438 0.81392 0.74532 0.63007 0.89934 0.92029 0.80432 0.14435 0.21322 0.24052 1.17464 0.81389 0.79262 0.35067 0.83127 0.92743 0.69962 0.05317 0.03322 0.14535 1.17465 0.81410 0.81661 0.35771 0.82778 0.81116 0.82231 0.13466 0.13999 0.10466 0.51562 0.26789 0.51786 0.24666 0.51377 0.28328 0.51346 0.28573 0.51377 0.26419 0.51715 0.26460 0.51726 0.25517 0.51366 0.21836 0.51637 0.26521 0.51546 0.25581 0.51617 0.25639 0.51335 0.26861 0.51146 0.26151 0.51386 0.24649 0.50953 0.26822 0.51382 0.25000 0.51335 0.25824 0.50921 0.24651 0.51448 0.26596 0.51342 0.26789 0.51576 0.26875 0.51300 0.26638 0.51200 0.26026 0.51158 0.25320 0.50862 0.24550 0.50809 0.26046 0.51115 0.23349 0.50760 0.28755 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 O O O C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.241034 -0.235525 -0.230462 -0.125609 0.378949 -0.153333 -0.095194 0.229302 -0.528734 -0.536744 -0.140970 -0.550609 -0.479066 -0.455753 0.540306 -0.640583 -0.814496 -0.492872 -0.810290 -0.562909 -0.585710 0.178099 -0.003627 0.216494 0.235481 0.202943 0.200808 0.222045 0.218248 0.227567 0.267987 0.218412 0.228728 0.227434 0.218038 0.227030 0.239653 0.222255 0.236176 0.228414 0.244281 0.219562 0.218687 0.215490 0.220616 0.227737 0.235225 0.245885 0.231451 0.255362 0.204855 0.00000 -1.15752446e+00 -6.47703604e-02 1.42707180e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.9421 -0.1646 3.6273 4.6734 -193.0938 -130.3177 -144.2430 -0.0556 1.4712 0.7761 -37.2090 25.5672 11.6418 -0.0556 1.4712 0.7761 -235.9486 12.7195 1.9443 2.1074 -27.5180 158.4764 16.1588 6.2060 -5.9133 0.5051 -12623.3830 -1537.3572 -857.7092 132.9086 -6.4698 13.4793 -32.4208 -67.2482 -25.2041 -1761.3718 -2122.2014 -394.4563 -17.6039 -9.4635 -31.5898 0 -1003.2741101 4.826E-9 1.342E-5 -27.6639689,19.0085763,8.6553926,-0.0413377,1.0937818,0.5770305 C01 [X(C20H28O3)] -1.1575245 -0.0647704 1.4270718 @ 0.000020654 -0.000006939 0.000044735 0.000019730 0.000009255 -0.000011970 0.000003330 -0.000026973 0.000032026 -0.000006684 0.000016809 -0.000010562 -0.000025054 -0.000007170 -0.000004144 0.000006654 -0.000011459 0.000012674 0.000007477 -0.000011121 0.000000382 0.000013208 0.000012869 -0.000019386 0.000006413 0.000000852 -0.000001794 0.000010728 0.000005936 -0.000007602 0.000031039 -0.000018283 -0.000019079 -0.000031912 -0.000025921 -0.000005954 -0.000016866 0.000011040 -0.000009174 0.000013972 0.000009970 0.000015764 -0.000029833 0.000014254 0.000010891 0.000019876 -0.000016681 0.000000788 0.000005496 -0.000000520 0.000010822 0.000000594 0.000001330 -0.000004101 -0.000005587 -0.000005754 0.000019417 0.000015473 0.000020167 -0.000016577 0.000047825 0.000008614 -0.000022539 -0.000063219 -0.000009376 0.000014979 -0.000022239 0.000017220 -0.000043889 -0.000000418 -0.000003852 0.000006420 0.000000102 -0.000001228 -0.000002810 0.000000208 -0.000002267 0.000001482 0.000004286 -0.000004176 0.000008395 0.000007026 0.000001106 -0.000002631 0.000007068 -0.000001655 -0.000004251 0.000002415 -0.000000021 0.000005919 -0.000007970 0.000002164 0.000011296 -0.000003527 -0.000004699 0.000007560 -0.000006962 0.000001494 0.000001182 -0.000000253 -0.000005227 0.000001881 -0.000002750 0.000000674 0.000009227 0.000002599 -0.000002865 0.000000583 -0.000003055 0.000000862 0.000001323 -0.000006104 0.000004980 -0.000006209 -0.000011041 0.000002918 0.000002423 0.000002920 -0.000010126 -0.000000923 0.000006428 -0.000002114 0.000001795 -0.000006729 0.000000057 0.000001699 0.000001597 0.000003219 0.000002631 0.000001502 0.000005351 -0.000009273 0.000002533 0.000000797 -0.000009380 0.000003904 0.000006595 -0.000010267 -0.000003972 0.000003770 -0.000003873 0.000001029 0.000013385 0.000003250 -0.000001496 0.000006207 -0.000005446 -0.000016547 0.000000776 0.000004890 0.000006133 -0.000004245 -0.000002601 288.2121999999998 AuxInfo=1/0/N:19,17,16,13,12,14,20,10,18,9,21,23,15,22,6,4,7,11,8,5,3,2,1/CRV:11.3,12.3,13.3,14.3,21.1,22.1/rA:51OO1O1CCCCCCCCCCCC3CCCCCC3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s6;s7;s5;s7s9;s1s5;s4;s6;s11s12;s8;s13s15;s5;s8;s8;s18;s15;s2s20s21;s1s3;s4;s6;s7;s9;s9;s10;s10;s11;s12;s12;s13;s13;s14;s14;s16;s16;s17;s17;s17;s18;s18;s19;s19;s19;s20;s20;s21;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2152 CBGUSER 000151084 EM64L-G09RevD.01 2-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 147 C1[X(C20H28O3)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 288.2121999999998 0 1 AuxInfo=1/0/N:19,17,16,13,12,14,20,10,18,9,21,23,15,22,6,4,7,11,8,5,3,2,1/CRV:11.3,12.3,13.3,14.3,21.1,22.1/rA:51OO1O1CCCCCCCCCCCC3CCCCCC3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s6;s7;s5;s7s9;s1s5;s4;s6;s11s12;s8;s13s15;s5;s8;s8;s18;s15;s2s20s21;s1s3;s4;s6;s7;s9;s9;s10;s10;s11;s12;s12;s13;s13;s14;s14;s16;s16;s17;s17;s17;s18;s18;s19;s19;s19;s20;s20;s21;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-4524.inp" -scrdir="/scratch/" chk=000151084-Freq.chk nprocshared=12 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 000151084 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 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 (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| 0.000488 0.000093 0.078071 0.018501 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -1.683171e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2043.3522547663 286 664 286 86 86 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 51 51 51 1.00e+00 60 F C20H28O3 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 0 288.2121999999998 AuxInfo=1/0/N:19,17,16,13,12,14,20,10,18,9,21,23,15,22,6,4,7,11,8,5,3,2,1/CRV:11.3,12.3,13.3,14.3,21.1,22.1/rA:51OO1O1CCCCCCCCCCCC3CCCCCC3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s6;s7;s5;s7s9;s1s5;s4;s6;s11s12;s8;s13s15;s5;s8;s8;s18;s15;s2s20s21;s1s3;s4;s6;s7;s9;s9;s10;s10;s11;s12;s12;s13;s13;s14;s14;s16;s16;s17;s17;s17;s18;s18;s19;s19;s19;s20;s20;s21;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6799408 0.1201370 0.1131545 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= 18915 NPrTT= 94962 LenC2= 16581 LenP2D= 52646. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 286 RedAO= T EigKep= 7.34D-04 NBF= 286 NBsUse= 286 1.00D-06 EigRej= -1.00D+00 NBFU= 286 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= 272 272 272 272 272 MxSgAt= 51 MxSgA2= 51. 1 Closed 1 0 1 -1002.76885723653 -1002.93407390873 -0.165216672198 -1003.02131435254 -0.087240443812 -1002.25366271055 0.767651641983 -1003.20982323559 -0.956160525040 -1003.26923939586 -0.059416160264 -1003.27390950407 -0.004670108215 -1003.27413501801 -0.000225513938 -1003.27424336829 -0.000108350276 -1003.27425449525 -0.000011126966 -1003.27410320005 0.000151295208 -1003.27410376318 -0.000000563139 -1003.27410347668 0.000000286507 -1003.27410435468 -0.000000878001 -1003.27410440321 -0.000000048534 -1003.27410440534 -0.000000002125 -1003.27410440560 -0.000000000261 -1003.27410440565 -0.000000000049 -1003.27410440563 0.000000000013 -1003.27410441 19 9.981475260828e+02 -6.421958991903e+03 2.377185106649e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=854291837. IVT= 269668 IEndB= 269668 NGot= 2818572288 MDV= 1976100260 LenX= 1976100260 LenY= 1976018023 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= 41041 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= 51. Will process 52 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=1 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= 2818571488 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=854037038. 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= 41041 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 156 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 153 vectors produced by pass 0 Test12= 1.72D-14 1.00D-09 XBig12= 3.88D+02 1.37D+01. AX will form 153 AO Fock derivatives at one time. 153 vectors produced by pass 1 Test12= 1.72D-14 1.00D-09 XBig12= 1.87D+02 3.74D+00. 153 vectors produced by pass 2 Test12= 1.72D-14 1.00D-09 XBig12= 3.43D-01 5.73D-02. 153 vectors produced by pass 3 Test12= 1.72D-14 1.00D-09 XBig12= 1.47D-04 8.61D-04. 77 vectors produced by pass 4 Test12= 1.72D-14 1.00D-09 XBig12= 1.20D-08 5.94D-06. 5 vectors produced by pass 5 Test12= 1.72D-14 1.00D-09 XBig12= 1.07D-12 1.42D-07. 1 vectors produced by pass 6 Test12= 1.72D-14 1.00D-09 XBig12= 8.57D-16 1.52D-09. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 695 with 156 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 217.51 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 289.133 -2.255 193.166 -11.618 -2.545 170.221 443.737 -10.760 322.104 -39.251 -6.886 345.697 (Enter /mnt/data/applications/G09/g09/l716.exe) PT6066.300S Sat Sep 2 18:56:48 2017 -18.81540 -18.77274 -18.73944 -10.03098 -9.97531 -9.96339 -9.93337 -9.93259 -9.92006 -9.91400 -9.91090 -9.91024 -9.90884 -9.90485 -9.90429 -9.90416 -9.90307 -9.90270 -9.90096 -9.90056 -9.90043 -9.89868 -9.88761 -1.01479 -0.94121 -0.93116 -0.80343 -0.78529 -0.73699 -0.72877 -0.70281 -0.68790 -0.66765 -0.65817 -0.63953 -0.62326 -0.61067 -0.57905 -0.57416 -0.55764 -0.54410 -0.52023 -0.50183 -0.49794 -0.48617 -0.47090 -0.45071 -0.44381 -0.43641 -0.42477 -0.41974 -0.41238 -0.40546 -0.40365 -0.39364 -0.39284 -0.38677 -0.37869 -0.37379 -0.37001 -0.36374 -0.35684 -0.35258 -0.34705 -0.34351 -0.34149 -0.33677 -0.33341 -0.32333 -0.31905 -0.31738 -0.31261 -0.30924 -0.30019 -0.29905 -0.29561 -0.28846 -0.28319 -0.28003 -0.27748 -0.26314 -0.25744 -0.25103 -0.23810 -0.22846 -0.18668 -0.08641 -0.05912 0.01646 0.04296 0.05901 0.06087 0.07006 0.07437 0.08475 0.09006 0.09041 0.09507 0.10239 0.10524 0.11108 0.11271 0.11580 0.12329 0.12384 0.12503 0.12975 0.13213 0.13364 0.14169 0.14310 0.14837 0.15018 0.15811 0.16050 0.16387 0.16802 0.17087 0.17195 0.18036 0.18400 0.18697 0.19449 0.19538 0.20031 0.20533 0.20877 0.21248 0.21768 0.21873 0.22427 0.22631 0.23036 0.23545 0.23936 0.24418 0.24892 0.25628 0.26276 0.27015 0.27520 0.28105 0.28956 0.29268 0.29644 0.30254 0.30284 0.31268 0.32162 0.33288 0.33598 0.33810 0.34061 0.34717 0.35611 0.36177 0.36361 0.36871 0.37265 0.37566 0.38671 0.39565 0.40045 0.40663 0.41717 0.41959 0.42650 0.43297 0.43711 0.44417 0.44877 0.45685 0.46469 0.46732 0.47732 0.48411 0.49058 0.50349 0.51283 0.51650 0.52371 0.52869 0.54215 0.54998 0.55939 0.56554 0.57054 0.58280 0.59489 0.60136 0.60406 0.61527 0.62285 0.64089 0.64184 0.66040 0.66988 0.69454 0.69899 0.70514 0.72411 0.75129 0.77361 0.78765 0.82007 0.82511 0.83399 0.83899 0.85506 0.87209 0.87838 0.88479 0.88706 0.90003 0.91670 0.92749 0.94050 0.94997 0.95404 0.97096 0.97265 0.99402 1.00892 1.01603 1.02230 1.03210 1.04061 1.06118 1.07054 1.07912 1.09565 1.10208 1.11540 1.12442 1.12569 1.12898 1.13841 1.15097 1.16153 1.17121 1.17891 1.18541 1.22217 1.23116 1.25766 1.25812 1.27807 1.28278 1.30503 1.31747 1.32720 1.33475 1.37327 1.40044 1.43953 1.45964 1.47802 1.53464 1.59130 1.63301 1.63810 1.71016 1.79282 22.37144 22.38595 22.47284 22.53230 22.58878 22.59346 22.60003 22.61003 22.62979 22.63297 22.64718 22.66863 22.67424 22.68294 22.69693 22.70910 22.73265 22.74496 22.75924 22.78727 41.47664 41.52725 41.56807 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 O O O C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.241079 -0.235502 -0.230457 -0.125347 0.378841 -0.152959 -0.095631 0.229410 -0.528647 -0.536550 -0.140836 -0.550719 -0.479070 -0.455810 0.540175 -0.640677 -0.814521 -0.492819 -0.810236 -0.563068 -0.585568 0.178109 -0.003646 0.216401 0.235359 0.203014 0.200808 0.222000 0.218204 0.227544 0.267950 0.218414 0.228724 0.227438 0.218046 0.227043 0.239640 0.222263 0.236186 0.228422 0.244291 0.219568 0.218688 0.215484 0.220601 0.227689 0.235234 0.245916 0.231515 0.255302 0.204863 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 O O O C C C C C C C C C C C C C C C C C C C C -0.241079 -0.235502 -0.230457 0.091054 0.378841 0.082400 0.107384 0.229410 -0.105839 -0.090802 0.127114 -0.103581 -0.033585 0.010872 0.540175 -0.182227 -0.122239 -0.058647 -0.126712 -0.085638 -0.330267 0.178109 0.201217 0.00000 -1.14715233e+00 6.80372098e-02 1.43546333e+00 2.89132960e+02 -2.25468928e+00 1.93166327e+02 -1.16176651e+01 -2.54537206e+00 1.70221355e+02 -13.0003 -7.9294 -0.0009 -0.0008 -0.0002 2.5492 25.8727 36.4462 43.8329 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 25.7421 36.2920 43.5885 64.3982 102.0743 108.2440 142.2957 151.9980 167.5357 176.6244 186.0926 203.2495 219.4736 227.2349 241.7444 251.5712 260.4628 271.6602 291.7022 308.9854 314.6423 356.2850 368.4218 390.6892 398.1168 424.7713 449.2913 456.6533 479.5401 493.8037 525.6316 528.0010 537.4468 552.5675 587.9385 618.2142 642.9796 672.3120 696.3133 735.5075 764.7037 774.4169 802.6847 823.0972 829.4050 840.4655 856.2216 881.5450 896.0077 912.8790 923.3230 932.8722 946.2025 953.1405 959.9663 961.0558 969.9770 995.1991 1003.1769 1023.3492 1027.5981 1030.0505 1042.2034 1048.5362 1074.6545 1078.8956 1092.2483 1094.5720 1113.9193 1116.0726 1122.8792 1128.1622 1135.0740 1161.1730 1178.9712 1187.6347 1188.3804 1203.9699 1211.1342 1212.1712 1230.4086 1238.3701 1246.3940 1258.9416 1269.5182 1279.0109 1279.5098 1286.0477 1290.8247 1302.4851 1317.6290 1322.4483 1323.6287 1331.4950 1332.1716 1337.2313 1344.0739 1344.8146 1348.2450 1352.1921 1353.3008 1367.6602 1386.7110 1394.7487 1443.6243 1455.2231 1459.2472 1464.8261 1467.1325 1468.4490 1472.4245 1477.4226 1480.1443 1486.1977 1490.9787 1491.6285 1584.2855 1617.6662 1622.8396 2907.6812 2915.2990 2951.0706 2959.0772 2961.2912 2971.1605 2973.9816 2980.6399 2984.2836 2989.5989 2994.6080 2997.6573 3012.7837 3021.2456 3026.2892 3031.8618 3034.4841 3038.4698 3040.3864 3047.3629 3056.1541 3062.5304 3077.2177 3082.0271 3085.3476 3090.8278 3092.7855 3117.0629 8.5294 6.6198 3.4081 5.1281 2.4912 4.6642 1.9001 4.3861 2.3489 2.1197 1.7572 1.4285 2.8481 2.8617 3.2022 2.3181 2.7943 2.3964 2.5397 2.8275 3.0764 2.2597 3.2251 2.8602 3.3022 3.5817 3.3371 3.6296 2.7527 3.5314 2.7178 3.2324 2.8986 2.5342 2.9101 3.7700 3.6118 3.3815 2.8221 2.8881 3.0809 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