Gaussian 09 GINC-KIMIK2030 CBGUSER 000191893 EM64L-G09RevD.01 19-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 236.1806999999999 0 1 AuxInfo=1/0/N:17,18,3,5,4,7,6,9,8,11,10,13,12,15,19,14,16,2,1/E:(1,2)/rA:55OOCCCCCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s1s15;s14;s14;s2s16;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s15;s15;s16;s17;s17;s17;s18;s18;s18;s19;s19;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-15134.inp" -scrdir="/scratch/" chk=000191893.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000191893 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 16 16 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 1 1 1 1 1 1 1 1 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 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 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 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 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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 2 3 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 17 17 17 18 18 18 19 19 16 54 19 55 4 5 20 21 6 22 23 7 24 25 8 26 27 9 28 29 10 30 31 11 32 33 12 34 35 13 36 37 14 38 39 15 40 41 17 18 42 16 43 44 19 45 46 47 48 49 50 51 52 53 1.4358 0.9757 1.4318 0.9791 1.5347 1.5347 1.1071 1.107 1.5347 1.1071 1.1071 1.5347 1.1071 1.1072 1.5347 1.107 1.1071 1.5346 1.1071 1.107 1.5348 1.107 1.107 1.5348 1.1075 1.1071 1.534 1.107 1.1075 1.5336 1.1071 1.1071 1.5439 1.1071 1.1061 1.5334 1.1118 1.1072 1.5342 1.5355 1.1186 1.5325 1.1062 1.1091 1.5451 1.1156 1.0952 1.0947 1.0953 1.0952 1.0948 1.0951 1.1054 1.105 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 16 19 4 4 4 5 5 20 3 3 3 6 6 22 3 3 3 7 7 24 4 4 4 8 8 26 5 5 5 9 9 28 6 6 6 10 10 30 7 7 7 11 11 32 8 8 8 12 12 34 9 9 9 13 13 36 10 10 10 14 14 38 11 11 11 15 15 40 12 12 12 17 17 18 13 13 13 16 16 43 1 1 1 15 15 19 14 14 14 46 46 47 14 14 14 49 49 50 2 2 2 16 16 52 1 2 3 3 3 3 3 3 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 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 54 55 5 20 21 20 21 21 6 22 23 22 23 23 7 24 25 24 25 25 8 26 27 26 27 27 9 28 29 28 29 29 10 30 31 30 31 31 11 32 33 32 33 33 12 34 35 34 35 35 13 36 37 36 37 37 14 38 39 38 39 39 15 40 41 40 41 41 17 18 42 18 42 42 16 43 44 43 44 44 15 19 45 19 45 45 46 47 48 47 48 48 49 50 51 50 51 51 16 52 53 52 53 53 111.5203 110.3788 111.4328 109.8551 109.861 109.8721 109.8763 105.7891 111.4474 109.8749 109.8686 109.8622 109.8613 105.7702 111.4448 109.8673 109.8668 109.8795 109.8635 105.7626 111.4431 109.8701 109.8692 109.8608 109.8574 105.7851 111.4073 109.84 109.8572 109.8831 109.895 105.8061 111.442 109.8822 109.8709 109.8469 109.8791 105.7636 111.4414 109.8914 109.8777 109.8333 109.912 105.7273 111.439 109.8812 109.84 109.8779 109.847 105.8015 111.2612 109.8687 109.7654 109.9815 109.9638 105.8587 112.3127 109.4779 110.0274 109.4197 109.7833 105.5973 111.5131 110.2177 109.9708 109.7013 109.87 105.3895 111.3926 110.054 108.5133 110.2851 108.3362 108.1686 111.0827 110.1939 110.1323 110.6396 108.9906 105.6559 110.4724 108.1222 102.0472 113.6486 111.4207 110.4641 111.6216 111.3156 111.3363 107.4268 107.3463 107.5749 111.6504 111.5092 111.2133 107.5457 107.2825 107.4123 110.1096 102.8285 110.1545 113.1715 110.765 109.5391 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 54 54 54 55 55 55 5 5 5 20 20 20 21 21 21 4 4 4 20 20 20 21 21 21 3 3 3 22 22 22 23 23 23 3 3 3 24 24 24 25 25 25 4 4 4 26 26 26 27 27 27 5 5 5 28 28 28 29 29 29 6 6 6 30 30 30 31 31 31 7 7 7 32 32 32 33 33 33 8 8 8 34 34 34 35 35 35 9 9 9 36 36 36 37 37 37 10 10 10 38 38 38 39 39 39 11 11 11 40 40 40 41 41 41 12 12 12 18 18 18 42 42 42 12 12 12 17 17 17 42 42 42 13 13 13 43 43 43 44 44 44 1 1 1 15 15 15 45 45 45 1 1 1 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 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 14 14 14 14 14 14 14 14 14 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 16 16 16 19 19 19 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 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 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 16 16 16 16 16 16 16 16 16 19 19 19 19 19 19 19 19 19 15 19 45 16 52 53 6 22 23 6 22 23 6 22 23 7 24 25 7 24 25 7 24 25 8 26 27 8 26 27 8 26 27 9 28 29 9 28 29 9 28 29 10 30 31 10 30 31 10 30 31 11 32 33 11 32 33 11 32 33 12 34 35 12 34 35 12 34 35 13 36 37 13 36 37 13 36 37 14 38 39 14 38 39 14 38 39 15 40 41 15 40 41 15 40 41 17 18 42 17 18 42 17 18 42 16 43 44 16 43 44 16 43 44 46 47 48 46 47 48 46 47 48 49 50 51 49 50 51 49 50 51 1 19 45 1 19 45 1 19 45 2 52 53 2 52 53 2 52 53 50.7173 -74.2215 169.2911 69.5932 -169.534 -52.8567 -179.9843 -57.9672 58.0042 58.0095 -179.9734 -64.002 -57.9688 64.0483 -179.9803 -179.9711 57.9969 -57.9598 -57.9748 179.9932 64.0365 58.0222 -64.0098 -179.9665 -179.991 57.9999 -57.9869 57.9846 -64.0245 179.9887 -57.9752 -179.9843 64.0289 -179.9786 58.0288 -57.9592 -57.9537 -179.9462 64.0658 58.0082 -63.9844 -179.9724 -179.9878 -57.9887 57.9801 -57.9734 64.0257 179.9946 58.0013 -179.9996 -64.0307 -179.9441 -57.9562 57.9779 -57.9764 64.0114 179.9456 58.0583 -179.9538 -64.0196 179.9835 -57.9809 58.0154 57.964 179.9996 -64.0041 -57.9891 64.0465 -179.9572 179.9009 -58.0602 57.955 57.8795 179.9184 -64.0664 -58.0409 63.998 -179.9868 179.1619 57.4021 -58.2227 57.1245 -64.6354 179.7399 -58.874 179.3662 63.7414 179.5862 -58.3193 57.4487 57.6126 179.7072 -64.5249 -58.5832 63.5114 179.2793 71.2852 -166.0734 -47.8904 -166.9218 -44.2804 73.9026 -51.468 71.1734 -170.6436 173.762 50.784 -65.3888 51.3701 -71.6079 172.2193 -64.0424 172.9796 56.8068 61.8458 -178.1229 -58.0971 -60.6627 59.3685 179.3944 -178.8731 -58.8419 61.184 -60.1259 60.2095 -179.9234 63.1655 -176.4991 -56.632 -178.5212 -58.1858 61.6813 168.1097 -70.1591 55.4173 -69.1693 52.562 178.1383 46.5902 168.3214 -66.1023 -147.6351 97.9143 -25.5459 89.3358 -25.1147 -148.575 -36.7475 -151.1981 85.3417 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 318 330 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 55 55 55 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= 17391 NPrTT= 84762 LenC2= 11559 LenP2D= 35352. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 262 RedAO= T EigKep= 1.08D-03 NBF= 262 NBsUse= 262 1.00D-06 EigRej= -1.00D+00 NBFU= 262 Using GEDIIS/GDIIS optimizer. local minimum Step number 10 out of a maximum of 318 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00111 0.00209 0.00264 0.00288 0.00298 0.00306 0.00306 0.00307 0.00308 0.00312 0.00319 0.00323 0.00331 0.00373 0.00426 0.00485 0.00866 0.01165 0.03250 0.03330 0.03392 0.03396 0.03405 0.03415 0.03418 0.03422 0.03425 0.03457 0.03477 0.03543 0.03887 0.04048 0.04669 0.04714 0.04747 0.04755 0.04766 0.04768 0.04771 0.04772 0.04773 0.04775 0.04790 0.04812 0.04860 0.04927 0.05005 0.05231 0.05408 0.05419 0.05510 0.05561 0.05864 0.07984 0.08245 0.08392 0.08408 0.08409 0.08418 0.08420 0.08426 0.08460 0.08462 0.08465 0.08689 0.08779 0.11851 0.12071 0.12234 0.12264 0.12269 0.12275 0.12282 0.12300 0.12305 0.12321 0.12364 0.12498 0.12594 0.14025 0.15364 0.15989 0.16000 0.16007 0.16021 0.16029 0.16107 0.16249 0.16778 0.16990 0.17587 0.20330 0.21175 0.21394 0.21893 0.21907 0.21908 0.21911 0.21912 0.21915 0.21937 0.22105 0.23079 0.23634 0.26248 0.28320 0.28479 0.28933 0.28978 0.28990 0.28992 0.28994 0.28995 0.29002 0.29013 0.29058 0.29113 0.29157 0.29405 0.30296 0.31705 0.31778 0.32072 0.32602 0.32677 0.32864 0.32887 0.32893 0.32902 0.32909 0.32909 0.32911 0.32912 0.32913 0.32913 0.32914 0.32914 0.32916 0.32917 0.32918 0.32921 0.32933 0.32942 0.32971 0.33015 0.33047 0.33108 0.33212 0.33859 0.34219 0.34230 0.34236 0.34266 0.34276 0.34983 0.39908 0.41930 0.51557 0.52163 RFO step: Lambda=-4.89362327D-08. 1 2 3 0.00119199 0.00000131 0.00000000 0.00000053 0.00000001 0.00000001 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 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 2.80585 1.87472 2.78341 1.87155 2.92025 2.92038 2.09823 2.09836 2.92055 2.09830 2.09796 2.92028 2.09829 2.09792 2.92015 2.09829 2.09831 2.92006 2.09819 2.09853 2.92135 2.09845 2.09808 2.91996 2.09751 2.09826 2.92100 2.09891 2.09499 2.92023 2.09888 2.09858 2.93476 2.09868 2.10018 2.92437 2.08836 2.09894 2.92568 2.92437 2.10090 2.91245 2.10276 2.09559 2.92765 2.09306 2.09339 2.09034 2.08770 2.09307 2.09063 2.09045 2.08869 2.09671 1.88874 1.89809 1.98143 1.90688 1.90588 1.90764 1.90429 1.85335 1.97662 1.90699 1.90833 1.90548 1.90844 1.85396 1.97610 1.90543 1.90900 1.90694 1.90835 1.85404 1.98094 1.90439 1.90757 1.90630 1.90689 1.85343 1.98126 1.90669 1.90558 1.90757 1.90504 1.85335 1.97705 1.90712 1.90822 1.90556 1.90832 1.85349 1.97551 1.90984 1.90583 1.90748 1.90710 1.85415 1.97344 1.90659 1.89785 1.90599 1.91986 1.85643 1.97652 1.90667 1.90507 1.90997 1.90740 1.85422 2.00643 1.89546 1.90886 1.89494 1.89815 1.85398 1.95871 1.92183 1.90182 1.91675 1.90356 1.85829 1.95720 1.92790 1.87895 1.92636 1.88525 1.88566 2.01647 1.90585 1.90283 1.89896 1.87086 1.86275 1.92979 1.88150 1.80037 2.01335 1.91725 1.90924 1.92711 1.93591 1.95472 1.88057 1.88331 1.87955 1.93051 1.94274 1.94287 1.88075 1.87988 1.88456 1.99167 1.82027 1.93915 1.92645 1.88620 1.89817 0.90960 -1.30584 2.95856 1.11975 -3.06009 -1.01801 -3.10518 -0.97712 1.04518 1.04396 -3.11117 -1.08888 -0.97618 1.15188 -3.10901 -3.13331 1.02143 -1.00046 -0.99968 -3.12813 1.13317 1.02000 -1.10845 -3.13034 -3.13337 1.01966 -1.00012 1.02091 -1.10924 -3.12902 -1.00059 -3.13075 1.13266 -3.10391 1.04557 -0.97429 -0.97631 -3.11001 1.15331 1.04606 -1.08764 -3.10750 -3.11516 -0.98661 1.03513 -0.98606 1.14249 -3.11896 1.03440 -3.12024 -1.09850 -3.13700 -1.00506 1.01765 -1.00378 1.12815 -3.13232 1.01627 -3.13498 -1.11227 3.14159 -1.01534 1.00387 1.01217 3.13843 -1.12555 -1.00876 1.11750 3.13671 -3.12193 -0.98841 1.03220 1.02801 -3.12166 -1.10105 -0.99410 1.13942 -3.12316 3.07884 0.95259 -1.06362 0.95225 -1.17401 3.09297 -1.07894 3.07798 1.06178 3.13034 -1.01193 1.02021 0.99866 3.13958 -1.11146 -1.02509 1.11583 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0.00002 0.00003 0.00001 0.00000 -0.00010 0.00001 0.00006 -0.00005 0.00008 0.00000 0.00011 -0.00005 -0.00006 0.00003 -0.00001 -0.00003 0.00002 0.00002 -0.00005 0.00002 -0.00002 0.00002 -0.00013 0.00011 0.00008 0.00007 -0.00006 -0.00007 -0.00003 0.00001 0.00001 -0.00002 -0.00002 0.00006 0.00024 0.00008 -0.00008 -0.00015 -0.00014 0.00003 -0.00013 0.00006 -0.00006 0.00010 0.00014 -0.00013 -0.00007 -0.00006 -0.00001 0.00004 0.00005 0.00006 -0.00004 0.00003 -0.00001 -0.00002 0.00001 0.00003 -0.00001 -0.00002 0.00002 0.00003 -0.00006 0.00005 0.00225 0.00217 0.00232 0.00136 0.00137 0.00143 -0.00088 -0.00078 -0.00080 -0.00081 -0.00072 -0.00073 -0.00084 -0.00075 -0.00076 0.00029 0.00024 0.00024 0.00025 0.00020 0.00020 0.00023 0.00018 0.00018 -0.00041 -0.00047 -0.00048 -0.00050 -0.00056 -0.00058 -0.00047 -0.00053 -0.00055 0.00056 0.00054 0.00058 0.00059 0.00058 0.00061 0.00064 0.00062 0.00066 -0.00106 -0.00099 -0.00103 -0.00098 -0.00091 -0.00095 -0.00096 -0.00089 -0.00093 0.00075 0.00076 0.00078 0.00078 0.00078 0.00081 0.00072 0.00072 0.00075 -0.00018 -0.00030 -0.00026 -0.00024 -0.00035 -0.00032 -0.00021 -0.00033 -0.00029 0.00061 0.00069 0.00059 0.00060 0.00068 0.00058 0.00058 0.00066 0.00056 0.00017 0.00011 0.00011 0.00025 0.00020 0.00020 0.00023 0.00017 0.00017 0.00011 0.00018 0.00021 0.00007 0.00014 0.00017 0.00010 0.00017 0.00020 -0.00055 -0.00059 -0.00051 -0.00049 -0.00053 -0.00045 -0.00047 -0.00052 -0.00044 0.00060 0.00056 0.00052 0.00051 0.00046 0.00043 0.00058 0.00054 0.00050 0.00078 0.00075 0.00078 0.00081 0.00078 0.00081 0.00076 0.00072 0.00076 0.00039 0.00037 0.00042 0.00034 0.00032 0.00037 0.00035 0.00032 0.00037 -0.00056 -0.00051 -0.00050 -0.00040 -0.00035 -0.00034 -0.00051 -0.00047 -0.00045 -0.00080 -0.00078 -0.00082 -0.00074 -0.00072 -0.00076 -0.00090 -0.00088 -0.00092 2.80573 1.87477 2.78349 1.87158 2.92024 2.92042 2.09823 2.09834 2.92055 2.09831 2.09795 2.92027 2.09829 2.09790 2.92017 2.09828 2.09830 2.92008 2.09819 2.09853 2.92136 2.09845 2.09808 2.91998 2.09750 2.09825 2.92100 2.09890 2.09499 2.92020 2.09889 2.09860 2.93468 2.09871 2.10017 2.92440 2.08833 2.09894 2.92570 2.92442 2.10090 2.91249 2.10276 2.09555 2.92772 2.09305 2.09339 2.09032 2.08768 2.09306 2.09062 2.09043 2.08868 2.09672 1.88878 1.89805 1.98144 1.90688 1.90592 1.90759 1.90430 1.85336 1.97668 1.90702 1.90829 1.90550 1.90837 1.85395 1.97605 1.90545 1.90896 1.90699 1.90836 1.85405 1.98089 1.90446 1.90752 1.90633 1.90689 1.85343 1.98136 1.90668 1.90557 1.90754 1.90500 1.85333 1.97713 1.90712 1.90818 1.90558 1.90828 1.85347 1.97541 1.90988 1.90586 1.90751 1.90711 1.85415 1.97334 1.90660 1.89791 1.90594 1.91994 1.85643 1.97663 1.90662 1.90501 1.91000 1.90739 1.85419 2.00646 1.89548 1.90880 1.89496 1.89812 1.85399 1.95858 1.92194 1.90190 1.91681 1.90350 1.85823 1.95717 1.92791 1.87896 1.92634 1.88523 1.88572 2.01672 1.90593 1.90275 1.89881 1.87072 1.86277 1.92966 1.88156 1.80032 2.01345 1.91740 1.90910 1.92704 1.93585 1.95471 1.88060 1.88336 1.87961 1.93046 1.94277 1.94286 1.88073 1.87989 1.88459 1.99166 1.82025 1.93918 1.92648 1.88614 1.89823 0.91185 -1.30367 2.96089 1.12110 -3.05872 -1.01658 -3.10605 -0.97790 1.04437 1.04315 -3.11188 -1.08961 -0.97701 1.15114 -3.10977 -3.13302 1.02167 -1.00022 -0.99943 -3.12793 1.13337 1.02022 -1.10827 -3.13016 -3.13378 1.01919 -1.00060 1.02041 -1.10981 -3.12960 -1.00106 -3.13128 1.13211 -3.10335 1.04612 -0.97371 -0.97572 -3.10944 1.15392 1.04670 -1.08702 -3.10685 -3.11622 -0.98760 1.03410 -0.98704 1.14158 -3.11991 1.03344 -3.12113 -1.09943 -3.13625 -1.00431 1.01844 -1.00300 1.12893 -3.13151 1.01699 -3.13426 -1.11152 3.14141 -1.01564 1.00361 1.01193 3.13807 -1.12586 -1.00896 1.11718 3.13643 -3.12132 -0.98773 1.03278 1.02860 -3.12099 -1.10047 -0.99352 1.14007 -3.12260 3.07901 0.95270 -1.06351 0.95250 -1.17381 3.09317 -1.07872 3.07816 1.06196 3.13045 -1.01175 1.02042 0.99873 3.13972 -1.11129 -1.02499 1.11600 -3.13501 1.11633 -3.01022 -0.95499 -3.04026 -0.88362 1.17160 -1.03006 1.12657 -3.10138 -3.08304 1.05343 -0.97570 1.05626 -1.09045 -3.11959 -0.97394 -3.12065 1.13340 1.03842 3.12184 -1.06081 -1.11909 0.96433 3.06486 3.10604 -1.09372 1.00681 -1.08311 1.00721 3.11076 1.09125 -3.10161 -0.99806 -3.13418 -1.04386 1.05969 2.92184 -1.22102 0.94625 -1.21087 0.92945 3.09672 0.79724 2.93757 -1.17835 -2.90640 1.33382 -0.73998 1.21104 -0.83192 -2.90573 -0.96056 -3.00352 1.20585 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000073 0.000008 0.006868 0.001192 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.552051e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 1 1 2 2 3 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 17 17 17 18 18 18 19 19 16 54 19 55 4 5 20 21 6 22 23 7 24 25 8 26 27 9 28 29 10 30 31 11 32 33 12 34 35 13 36 37 14 38 39 15 40 41 17 18 42 16 43 44 19 45 46 47 48 49 50 51 52 53 1.4848 0.9921 1.4729 0.9904 1.5453 1.5454 1.1103 1.1104 1.5455 1.1104 1.1102 1.5453 1.1104 1.1102 1.5453 1.1104 1.1104 1.5452 1.1103 1.1105 1.5459 1.1105 1.1103 1.5452 1.11 1.1104 1.5457 1.1107 1.1086 1.5453 1.1107 1.1105 1.553 1.1106 1.1114 1.5475 1.1051 1.1107 1.5482 1.5475 1.1118 1.5412 1.1127 1.1089 1.5492 1.1076 1.1078 1.1062 1.1048 1.1076 1.1063 1.1062 1.1053 1.1095 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 16 19 4 4 4 5 5 20 3 3 3 6 6 22 3 3 3 7 7 24 4 4 4 8 8 26 5 5 5 9 9 28 6 6 6 10 10 30 7 7 7 11 11 32 8 8 8 12 12 34 9 9 9 13 13 36 10 10 10 14 14 38 11 11 11 15 15 40 12 12 12 17 17 18 13 13 13 16 16 43 1 1 1 15 15 19 14 14 14 46 46 47 14 14 14 49 49 50 2 2 2 16 16 52 1 2 3 3 3 3 3 3 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 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 54 55 5 20 21 20 21 21 6 22 23 22 23 23 7 24 25 24 25 25 8 26 27 26 27 27 9 28 29 28 29 29 10 30 31 30 31 31 11 32 33 32 33 33 12 34 35 34 35 35 13 36 37 36 37 37 14 38 39 38 39 39 15 40 41 40 41 41 17 18 42 18 42 42 16 43 44 43 44 44 15 19 45 19 45 45 46 47 48 47 48 48 49 50 51 50 51 51 16 52 53 52 53 53 108.2167 108.7526 113.5275 109.2563 109.1987 109.2999 109.108 106.1892 113.2522 109.2626 109.3394 109.1758 109.3454 106.2241 113.222 109.1729 109.3779 109.2598 109.3403 106.2287 113.4997 109.1134 109.2957 109.2228 109.2568 106.1935 113.5177 109.2456 109.1816 109.2959 109.1506 106.1892 113.2768 109.27 109.333 109.1804 109.3388 106.1971 113.1882 109.4257 109.1963 109.2905 109.2685 106.2351 113.0695 109.2394 108.739 109.205 109.9996 106.3657 113.2462 109.244 109.1524 109.433 109.2858 106.2393 114.9601 108.6019 109.3694 108.572 108.7557 106.2251 112.2257 110.113 108.966 109.8215 109.0662 106.4723 112.1394 110.4606 107.656 110.3722 108.0167 108.0402 115.5354 109.1973 109.024 108.8026 107.1926 106.7274 110.5689 107.8021 103.1537 115.3567 109.8505 109.3912 110.4154 110.9196 111.9972 107.7485 107.906 107.6903 110.6098 111.3107 111.3182 107.7591 107.7091 107.9772 114.1142 104.2939 111.1054 110.3776 108.0715 108.7573 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 54 54 54 55 55 55 5 5 5 20 20 20 21 21 21 4 4 4 20 20 20 21 21 21 3 3 3 22 22 22 23 23 23 3 3 3 24 24 24 25 25 25 4 4 4 26 26 26 27 27 27 5 5 5 28 28 28 29 29 29 6 6 6 30 30 30 31 31 31 7 7 7 32 32 32 33 33 33 8 8 8 34 34 34 35 35 35 9 9 9 36 36 36 37 37 37 10 10 10 38 38 38 39 39 39 11 11 11 40 40 40 41 41 41 12 12 12 18 18 18 42 42 42 12 12 12 17 17 17 42 42 42 13 13 13 43 43 43 44 44 44 1 1 1 15 15 15 45 45 1 1 1 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 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 14 14 14 14 14 14 14 14 14 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 16 16 19 19 19 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 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 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 16 16 16 16 16 16 16 16 16 19 19 19 19 19 19 19 19 15 19 45 16 52 53 6 22 23 6 22 23 6 22 23 7 24 25 7 24 25 7 24 25 8 26 27 8 26 27 8 26 27 9 28 29 9 28 29 9 28 29 10 30 31 10 30 31 10 30 31 11 32 33 11 32 33 11 32 33 12 34 35 12 34 35 12 34 35 13 36 37 13 36 37 13 36 37 14 38 39 14 38 39 14 38 39 15 40 41 15 40 41 15 40 41 17 18 42 17 18 42 17 18 42 16 43 44 16 43 44 16 43 44 46 47 48 46 47 48 46 47 48 49 50 51 49 50 51 49 50 51 1 19 45 1 19 45 1 19 45 2 52 53 2 52 53 2 52 52.116 -74.8192 169.5132 64.1568 -175.3304 -58.3276 -177.9135 -55.9847 59.8841 59.8145 -178.2568 -62.388 -55.9308 65.998 -178.1332 -179.5254 58.5235 -57.3222 -57.2775 -179.2286 64.9257 58.4415 -63.5096 -179.3553 -179.5286 58.4224 -57.3024 58.4941 -63.5549 -179.2797 -57.3296 -179.3785 64.8967 -177.8408 59.907 -55.8227 -55.9384 -178.1905 66.0798 59.935 -62.3172 -178.0468 -178.4852 -56.5285 59.3086 -56.4971 65.4597 -178.7032 59.267 -178.7763 -62.9392 -179.7366 -57.5859 58.3072 -57.5124 64.6384 -179.4686 58.228 -179.6213 -63.7283 179.9996 -58.1747 57.5175 57.9929 179.8186 -64.4892 -57.7974 64.0283 179.7205 -178.8735 -56.632 59.1405 58.9004 -178.8582 -63.0857 -56.9577 65.2838 -178.9437 176.4047 54.5792 -60.9408 54.5597 -67.2658 177.2142 -61.819 176.3555 60.8356 179.3552 -57.9793 58.4539 57.2191 179.8847 -63.6822 -58.7333 63.9322 -179.6347 63.9925 -172.439 -54.6878 -174.1658 -50.5973 67.1539 -58.9909 64.5777 -177.6711 -176.6793 60.3253 -55.9336 60.4905 -62.5049 -178.7638 -55.8357 -178.8312 64.91 59.4522 178.8256 -60.8246 -64.1659 55.2076 175.5573 177.9194 -62.7072 57.6426 -62.0804 57.6878 178.2092 62.5044 -177.7274 -57.206 -179.5953 -59.8271 60.6943 167.4411 -69.9299 54.2445 -69.355 53.274 177.4484 45.7079 168.3369 -67.4887 -166.4788 76.4672 -42.3509 69.4297 -47.6242 -166.4424 -54.9847 -172.0387 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 236.1806999999999 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0.18926 -0.19799 0.10837 -0.17537 0.53201 0.30924 0.32994 0.13230 0.10455 0.08237 2.06583 -0.11510 0.04550 0.08569 0.05860 -0.26288 0.08385 0.04090 -0.24418 -0.19640 0.20380 -0.22654 -0.30178 0.05941 0.05272 0.33082 0.05047 0.10152 0.47560 0.28391 0.04958 0.13807 0.09499 -0.04714 0.07723 -0.11747 -0.01127 0.04039 -0.13214 0.10054 -0.12424 -0.05874 -0.07272 -0.02528 0.02633 0.04473 0.04115 0.09796 -0.02214 -0.03128 -0.05021 0.06903 -0.01709 -0.06205 -0.07762 0.13038 0.06023 -0.14911 -0.12492 0.09044 0.03512 0.01154 -0.68630 -0.01279 -0.00844 0.01683 0.01035 0.00338 0.00300 0.00458 -0.00032 0.00228 0.01089 0.01806 -0.01806 -0.02184 0.00626 0.01052 0.01501 0.00318 -0.01542 0.01017 0.00019 -0.00006 -0.00013 0.00002 0.00000 0.00004 0.00002 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.09936 -0.09285 -0.00631 -0.01363 0.01762 0.02369 -0.03339 -0.04936 -0.06460 -0.06461 0.00179 -0.06721 0.06708 -0.02801 -0.00217 0.00447 0.00680 0.00533 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0.03856 -0.06457 0.07208 0.02225 -0.02155 0.01849 0.02142 0.00640 -0.01409 -0.03824 -0.01702 0.01812 -0.00744 0.02021 0.02192 -0.04010 -0.02144 -0.03435 0.02509 -0.00326 -0.02712 -0.02836 0.01506 -0.01319 0.02540 0.18069 -0.11628 0.36510 -0.22976 -0.06600 -0.00828 -0.14994 0.24083 0.12880 0.17481 0.09825 -0.02578 -0.01656 0.02598 0.14589 0.18212 -0.86159 0.13839 0.12981 -0.47357 -0.08889 -0.02181 0.02088 -0.20652 -0.05329 -0.06699 -0.09997 -0.19349 0.00621 -0.10358 -0.31036 -0.08133 -0.36823 0.03460 0.21267 0.04403 -0.19307 0.09290 0.11660 -0.03309 0.08021 -0.07832 -0.01539 -0.00377 -0.02087 0.02848 0.01192 -0.04110 0.14183 0.01773 -0.08981 -0.10665 0.04771 -0.22733 0.14263 -0.00122 0.01363 0.04420 -0.03350 -0.02050 0.00500 -0.00425 -0.47369 -0.18115 0.00407 -0.00206 0.00191 0.00119 0.00024 0.00135 0.00263 0.00349 -0.00128 -0.00359 -0.00255 0.00133 0.00065 0.00064 0.00086 0.00010 0.00082 -0.01600 0.01065 0.00080 0.00013 -0.00045 0.00086 0.00001 -0.00007 -0.00011 0.00012 0.00008 0.00000 0.00001 0.00003 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00764 -0.00620 -0.00218 -0.00446 0.00567 0.00785 -0.01153 -0.01779 -0.02431 -0.02593 0.00073 -0.03034 0.03537 -0.01856 0.00144 0.00334 0.00468 0.00225 -0.00021 0.12927 0.00715 0.00591 0.00393 -0.00524 0.01774 -0.02626 0.01979 0.00238 -0.02753 -0.02350 -0.01592 -0.04029 0.03414 0.00408 0.03750 0.01084 0.01033 -0.01607 0.01572 0.00428 -0.01212 0.00757 0.01627 -0.05485 0.05997 -0.01205 0.00103 -0.00408 -0.02569 0.01877 -0.02485 0.00520 0.00267 0.00889 -0.05002 0.03074 -0.01792 -0.04245 -0.59819 0.96351 -0.03769 -0.02417 -0.01251 0.10103 0.05107 -0.42138 -0.16511 -0.06721 -0.16373 0.15151 0.29326 -0.51433 0.08610 0.17579 -0.20734 -0.16182 -0.32012 0.11380 0.26546 0.06251 -0.27974 -0.27691 0.00382 0.33235 0.01439 -0.14906 -0.11468 -0.07740 0.35997 -0.23853 -0.02209 -0.06779 -0.22299 0.14010 -0.05627 0.10209 -0.21297 -0.33787 0.03699 0.01180 -0.22734 -0.12350 -0.10554 -0.01932 -0.10671 -0.11651 -0.06142 -0.12252 0.20482 -0.09995 -0.09786 -0.08960 -0.04106 0.18154 0.34510 0.06645 -0.02201 0.01207 -0.07535 0.23668 0.04411 0.00013 0.08464 0.03123 0.07927 -0.07328 -0.05234 -0.03524 -0.24430 -0.12786 0.09352 0.19732 -0.01940 -0.12324 -0.00153 0.14509 -0.10068 0.07242 0.07476 -0.04376 0.01288 -0.01312 -0.00528 0.05405 -0.01385 0.09028 -0.09596 0.04356 0.05225 0.02284 -0.02271 -0.02102 -0.02610 0.04848 -0.03798 0.04508 -0.01764 0.02008 -0.07243 0.02571 0.03765 0.09197 -0.02251 -0.07700 -0.09140 0.07861 0.20888 -1.60500 -0.51584 -0.48986 -0.01392 0.33319 0.13033 0.16403 -0.30210 -0.20346 0.89225 -0.07033 -0.17289 0.35610 0.08867 -0.04422 0.17924 -0.03950 0.21890 -0.02857 0.06131 -0.22904 -0.05517 0.17262 -0.06924 -0.01842 0.04747 0.23431 -0.23431 0.26606 0.26843 0.03503 -0.03122 0.20620 -0.05517 -0.09319 0.06853 0.12479 0.00251 0.02157 -0.05848 -0.12238 0.07005 0.10166 0.01515 -0.05289 0.10228 -0.03215 0.12156 0.00236 0.01407 -0.06637 -0.00112 -0.00643 0.01382 0.01398 0.17159 0.18864 -0.00686 0.00494 -0.00987 -0.01367 -0.02011 0.02339 0.01778 0.01202 -0.00309 -0.00720 -0.00448 0.00327 0.00361 -0.00064 -0.00110 -0.00236 -0.00003 -0.03710 -0.00153 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 C 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 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 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 52 H 1S 2S 53 H 1S 2S 54 H 1S 2S 55 H 1S 2S 1 0.0444 0.5139 -0.5416 0.7479 -130.7987 -125.6717 -119.0529 0.4781 5.4921 -5.2177 -5.6243 -0.4973 6.1216 0.4781 5.4921 -5.2177 -52.2541 13.6650 -1.4892 -29.1735 -28.7001 -70.4796 -51.4390 -0.5388 4.5417 48.4553 -31009.3338 -782.7760 -298.9848 712.9308 573.4211 9.3390 -42.0457 -44.3440 -24.7615 -5065.3987 -4742.6866 -176.8056 -431.6743 -69.5690 26.5821 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 236.1806999999999 AuxInfo=1/0/N:17,18,3,5,4,7,6,9,8,11,10,13,12,15,19,14,16,2,1/E:(1,2)/rA:55OOCCCCCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s1s15;s14;s14;s2s16;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s15;s15;s16;s17;s17;s17;s18;s18;s18;s19;s19;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.7861882 0.0441716 0.0434466 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= 231 233 233 234 234 MxSgAt= 55 MxSgA2= 55. 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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= 17391 NPrTT= 84762 LenC2= 11404 LenP2D= 34888. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 262 RedAO= T EigKep= 1.05D-03 NBF= 262 NBsUse= 262 1.00D-06 EigRej= -1.00D+00 NBFU= 262 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= 229 229 231 231 232 MxSgAt= 55 MxSgA2= 55. 1 Closed 1 0 1 -818.128609534028 -818.306070933191 -0.177461399163 -818.702643111997 -0.396572178805 -818.708539443066 -0.005896331069 -818.713871754736 -0.005332311670 -818.713896736605 -0.000024981869 -818.713902049987 -0.000005313383 -818.713810776282 0.000091273705 -818.713810971650 -0.000000195368 -818.713810994414 -0.000000022765 -818.713811043604 -0.000000049190 -818.713811044581 -0.000000000977 -818.713811044641 -0.000000000060 -818.713811044638 0.000000000003 -818.713811045 14 8.149139965449e+02 -4.564864733071e+03 1.601044388092e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=602845159. IVT= 227736 IEndB= 227736 NGot= 939524096 MDV= 345774530 LenX= 345774530 LenY= 345705445 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= 34453 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.74641425e-02 2.02174740e-01 -2.13067411e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 8 8 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 1 1 1 1 1 1 1 1 -0.026629736 0.015613385 0.011330670 0.015447631 -0.026763689 0.000866947 -0.000351076 -0.006132998 0.003429047 0.000423337 0.006035660 -0.003412929 0.000355658 0.005966031 -0.003450847 -0.000288522 -0.006054645 0.003368248 -0.000430945 -0.006054342 0.003429347 0.000740249 0.006163995 -0.003129547 0.000154717 0.005479591 -0.003483939 0.000046988 -0.004101695 0.004193016 -0.000746782 -0.004984505 0.004024538 0.002433583 0.002705007 -0.005853555 0.001752217 -0.001420854 -0.006379010 0.002351478 -0.004513664 -0.001223959 0.000566963 -0.002579018 0.010284562 -0.000965762 0.001920477 -0.005725295 -0.001339538 0.003477544 -0.002472870 0.002340508 0.001354346 -0.003337246 0.002969607 0.001121497 -0.000799799 -0.000108476 -0.000985964 -0.001832744 0.000093439 0.001093839 0.001807036 0.000089126 0.001005242 0.001821419 -0.000114219 -0.001039847 -0.001793235 0.000087876 0.001025342 0.001807369 -0.000103389 -0.000965975 -0.001767639 0.000093363 0.001086199 0.001804682 -0.000100872 -0.000971508 -0.001839125 -0.000104793 -0.000970854 -0.001839223 0.000113683 0.001118223 0.001794517 0.000052695 0.000956708 0.001865066 -0.000051954 -0.001126644 -0.001824281 -0.000178516 -0.000628801 -0.001612305 0.000059922 0.001086457 0.001763142 -0.000000415 -0.001210495 -0.001902116 -0.001541604 0.000142502 0.001243409 0.000338157 0.001500104 0.001672214 -0.000172505 -0.000988717 -0.001949211 -0.000705907 -0.001128274 -0.002172861 0.000702385 0.001040908 0.002846301 0.001157831 0.003388457 0.000552313 -0.000193783 0.001182797 0.001381703 -0.000494879 -0.001580888 0.004291060 -0.001532922 -0.002104062 -0.004026920 -0.000507395 -0.001311717 0.001712035 0.004833011 -0.002220115 -0.006339115 0.000723921 -0.003609906 0.007197290 0.006217811 0.003143621 -0.002657188 -0.003971193 0.005110025 -0.000413119 -0.000466022 -0.001626277 0.007844117 -0.001815722 -0.006031427 -0.004271560 0.006895117 0.003027513 -0.002079170 -0.002428220 0.006160276 -0.000591191 -0.003844581 0.005677029 -0.000300041 0.001849979 0.005486316 -0.011080551 -0.003701527 -0.001962209 0.007230542 0.026763689 0.004708667 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -818.725007691156 -818.725026884487 -0.000019193331 -818.725026638234 0.000000246253 -818.725027016281 -0.000000378047 -818.725027018317 -0.000000002035 -818.725027018808 -0.000000000491 -818.725027018801 0.000000000007 -818.725027019 7 8.142153647927e+02 -4.527072937935e+03 1.582480865261e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=602845159. IVT= 227736 IEndB= 227736 NGot= 939524096 MDV= 345774530 LenX= 345774530 LenY= 345705445 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= 34453 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 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 -18.763267 -18.760443 -9.951782 -9.943491 -9.894865 -9.893801 -9.885202 -9.884810 -9.882895 -9.882423 -9.881869 -9.881667 -9.881484 -9.881429 -9.881354 -9.880791 -9.880243 -9.874324 -9.873850 -0.932545 -0.922003 -0.731263 -0.727690 -0.717544 -0.702373 -0.683111 -0.661257 -0.637852 -0.611722 -0.604684 -0.583377 -0.557105 -0.537206 -0.518203 -0.510600 -0.505283 -0.503370 -0.487854 -0.450293 -0.439960 -0.427356 -0.422068 -0.414222 -0.404800 -0.393860 -0.383430 -0.382300 -0.371584 -0.367981 -0.367395 -0.353854 -0.348956 -0.347547 -0.335582 -0.329566 -0.326933 -0.323832 -0.313593 -0.306611 -0.305837 -0.299221 -0.297633 -0.292173 -0.287689 -0.281112 -0.278070 -0.276778 -0.273342 -0.272288 -0.268797 -0.267495 -0.266348 -0.264913 -0.260688 -0.243707 -0.231281 -0.209591 0.017801 0.053143 0.086148 0.088332 0.088667 0.090338 0.091399 0.097288 0.105626 0.111382 0.117012 0.119538 0.123825 0.126797 0.133322 0.133953 0.138542 0.143079 0.146717 0.148626 0.151865 0.155041 0.158321 0.161650 0.166028 0.167944 0.169772 0.174272 0.179232 0.181672 0.186474 0.190126 0.193289 0.194946 0.195632 0.198003 0.200999 0.202192 0.202857 0.206707 0.213680 0.216222 0.218245 0.223268 0.234414 0.236314 0.237050 0.242122 0.249089 0.253110 0.255384 0.265463 0.270257 0.281728 0.284868 0.292516 0.297624 0.298755 0.304971 0.308270 0.310908 0.311952 0.315748 0.325098 0.330458 0.331487 0.335773 0.344789 0.349783 0.354164 0.360253 0.363560 0.370682 0.380191 0.383072 0.386160 0.399206 0.400923 0.404023 0.413214 0.425099 0.431077 0.440732 0.448378 0.461751 0.467254 0.476130 0.484451 0.493252 0.501745 0.508081 0.513755 0.516373 0.523152 0.529464 0.540170 0.551315 0.558098 0.564133 0.566618 0.576751 0.601670 0.644965 0.663274 0.683169 0.713242 0.763262 0.776863 0.813789 0.828042 0.839076 0.850442 0.858597 0.867913 0.879161 0.890166 0.911560 0.944287 0.950357 0.960329 0.963493 0.967734 0.970478 0.982559 0.989908 0.994548 1.002483 1.017785 1.019397 1.029361 1.030690 1.043708 1.053842 1.055198 1.061916 1.081766 1.087395 1.097586 1.110644 1.116126 1.126051 1.133728 1.142466 1.147183 1.163478 1.170013 1.176152 1.180744 1.185810 1.190503 1.203900 1.215330 1.218514 1.252793 1.263307 1.277499 1.302422 1.319174 1.343719 1.372029 1.405935 1.466264 1.526262 1.580757 1.636870 1.688301 22.454106 22.491878 22.527336 22.555401 22.577451 22.596424 22.615029 22.633833 22.642374 22.650646 22.665588 22.677119 22.687553 22.696108 22.697505 22.698697 22.701087 41.471969 41.503574 29.119099 29.118724 15.959988 15.959477 15.957166 15.960166 15.958004 15.957935 15.958163 15.958076 15.958275 15.958094 15.958782 15.957965 15.957345 15.957972 15.957879 15.957092 15.957302 2.476425 2.595401 1.318186 1.338038 1.364756 1.402743 1.446526 1.477467 1.470574 1.464330 1.337625 1.493272 1.525378 1.455701 1.360911 1.148841 1.220835 1.261615 1.239305 1.634087 1.326530 0.952437 1.009148 0.986880 0.970350 0.992715 1.027745 0.993366 1.102355 1.107367 1.094439 1.149965 1.287515 1.136363 1.222180 1.105779 1.128877 1.212343 1.231824 1.338450 1.255816 1.476468 1.683983 1.173290 1.197957 1.168864 1.240851 1.503148 1.144655 1.131869 1.055218 1.015851 1.134633 1.167335 1.706347 1.616379 2.249517 2.249352 1.659415 1.344803 1.030038 0.905814 1.103033 1.128460 0.945964 1.223155 1.086398 1.114809 1.027507 1.143587 1.149477 1.033139 1.308735 1.394691 1.323938 1.402700 1.299715 1.444401 0.792057 1.283955 0.930174 1.298616 1.188627 1.137377 1.258937 1.166957 1.375963 1.221472 1.320737 1.077522 1.100258 1.294215 1.057672 1.125615 1.242093 1.188125 1.175992 1.241266 1.290172 1.154856 1.473748 1.288748 1.441625 1.420515 1.516324 1.431332 1.450716 1.620477 1.573626 1.529082 1.460398 1.424610 1.492427 1.704944 1.340396 1.753889 1.413094 1.502196 1.091326 1.026779 1.222344 1.745260 1.350173 1.315815 1.371746 1.300270 1.546189 1.653472 1.765851 1.800450 1.501005 1.672951 1.645580 1.902825 1.948502 1.606330 1.836396 1.744103 2.409384 1.793381 2.325750 2.098430 1.940258 2.160688 1.936926 2.281419 2.240910 2.256798 2.203989 2.406227 2.648795 2.679062 1.793604 2.190944 1.361973 1.840854 1.255053 1.403146 1.684877 2.064397 2.387233 2.081545 2.221889 2.225668 2.340058 2.423931 2.646962 3.001767 3.098661 3.024381 2.993759 2.992395 2.491923 2.800619 3.045903 3.053624 3.019278 2.998326 3.002613 3.064129 2.559222 3.005745 3.076812 3.010837 2.717864 3.010485 2.938131 2.967567 2.936354 2.699917 2.678371 2.749217 2.571389 2.628952 2.689107 2.642283 2.606068 2.578520 2.628668 2.617063 2.597469 2.642573 2.575324 2.581498 2.569491 2.573554 2.586775 2.599139 2.641522 2.647826 2.665926 2.677512 2.718386 2.822785 2.788903 2.746893 2.805347 2.879139 2.829730 2.868936 2.903933 2.902080 4.626771 4.739111 57.415950 57.416300 57.414826 57.414785 57.413102 57.409156 57.405731 57.402100 57.397799 57.397847 57.393465 57.384444 57.381435 57.372276 57.371084 57.374748 57.374261 105.852530 105.849346 8.142153647927D+02 PT3327.400S 2017-10-19T15:59:26.000+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 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 C 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 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|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|52 H 1S|2S|53 H 1S|2S|54 H 1S|2S|55 H 1S|2S 1.13228 0.85954 0.94161 0.89325 1.16002 1.17783 1.12957 0.41960 0.39102 0.33318 1.13229 0.85957 0.94279 0.89132 1.21731 1.13016 1.11635 0.44344 0.37183 0.32212 1.17429 0.81419 0.72385 0.61155 0.86796 0.88749 0.90565 0.05193 0.15975 0.19966 1.17429 0.81419 0.72386 0.61160 0.86778 0.88762 0.90578 0.05167 0.15933 0.20023 1.17429 0.81419 0.72383 0.61187 0.86759 0.88777 0.90583 0.05161 0.15939 0.19991 1.17429 0.81419 0.72388 0.61160 0.86794 0.88751 0.90572 0.05254 0.15975 0.20035 1.17429 0.81419 0.72389 0.61140 0.86810 0.88762 0.90553 0.05192 0.15981 0.19955 1.17429 0.81419 0.72368 0.61318 0.86749 0.88767 0.90606 0.04879 0.15744 0.19838 1.17429 0.81420 0.72376 0.61295 0.86670 0.88870 0.90620 0.05128 0.15905 0.19983 1.17428 0.81419 0.72386 0.61208 0.86798 0.89001 0.90502 0.05443 0.16318 0.19612 1.17429 0.81420 0.72359 0.61282 0.86885 0.88853 0.90458 0.04586 0.15610 0.19884 1.17431 0.81417 0.72452 0.62225 0.86604 0.88776 0.90440 0.04626 0.15434 0.19785 1.17426 0.81421 0.72143 0.62530 0.85756 0.90298 0.90799 0.02738 0.16882 0.19388 1.17434 0.81417 0.72500 0.53738 0.86180 0.85577 0.89110 0.01838 0.00807 0.12391 1.17429 0.81416 0.72547 0.62804 0.86972 0.89161 0.90810 0.07643 0.18777 0.19859 1.17447 0.81401 0.74892 0.52077 0.78818 0.82507 0.92923 0.03377 0.04617 0.20571 1.17424 0.81431 0.72744 0.67952 0.92078 0.89376 0.90427 0.23366 0.17567 0.20275 1.17424 0.81427 0.72690 0.68583 0.89632 0.90054 0.91994 0.18775 0.19312 0.23742 1.17442 0.81420 0.74863 0.61803 0.92992 0.76639 0.89727 0.22413 0.06913 0.14673 0.51560 0.28607 0.51560 0.28620 0.51558 0.28569 0.51552 0.28579 0.51556 0.28588 0.51543 0.28514 0.51556 0.28607 0.51560 0.28605 0.51561 0.28608 0.51561 0.28652 0.51545 0.28630 0.51546 0.28801 0.51491 0.28170 0.51544 0.28616 0.51534 0.28941 0.51632 0.28120 0.51562 0.28853 0.51567 0.28801 0.51580 0.28948 0.51505 0.29069 0.50994 0.23099 0.51498 0.29009 0.51420 0.29633 0.51492 0.29175 0.51221 0.26176 0.51455 0.26363 0.51480 0.27661 0.51586 0.26945 0.51709 0.26203 0.51514 0.27398 0.51644 0.26662 0.51606 0.27000 0.51681 0.27264 0.51531 0.26301 0.49607 0.17322 0.49422 0.16686 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 O O 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 H H H H H H H H -0.437889 -0.427185 -0.396320 -0.396346 -0.396280 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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 55 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 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 C 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 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|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|52 H 1S|2S|53 H 1S|2S|54 H 1S|2S|55 H 1S|2S 1.13239 0.85944 0.94837 0.91423 1.18706 1.15433 1.08533 0.44754 0.40451 0.30607 1.13237 0.85949 0.94843 0.90525 1.25558 1.11480 1.06158 0.47749 0.39274 0.28626 1.17431 0.81421 0.72345 0.61892 0.85952 0.88363 0.90756 0.04983 0.15460 0.19909 1.17431 0.81421 0.72341 0.61919 0.85933 0.88335 0.90821 0.05033 0.15437 0.20074 1.17431 0.81421 0.72340 0.61937 0.85925 0.88452 0.90719 0.05048 0.15621 0.19892 1.17431 0.81421 0.72343 0.61900 0.85958 0.88267 0.90850 0.05054 0.15325 0.20016 1.17431 0.81421 0.72350 0.61878 0.85965 0.88476 0.90644 0.04993 0.15599 0.19699 1.17431 0.81420 0.72311 0.62135 0.85921 0.88220 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0.192609 0.195568 0.192007 0.193370 0.194536 0.191926 0.192414 0.192001 0.199485 0.192129 0.188168 0.202492 0.189442 0.193648 0.188798 0.187359 0.255685 0.180834 0.191562 0.181674 0.220377 0.214112 0.202913 0.209609 0.221936 0.205490 0.212342 0.211044 0.200796 0.220249 0.330269 0.336024 0.00000 1.90829483e-01 1.23229786e-01 -6.84727659e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.4850 0.3132 -0.1740 0.6030 -135.5975 -127.9568 -118.8217 0.6270 2.5495 -6.4316 -8.1388 -0.4981 8.6369 0.6270 2.5495 -6.4316 17.1152 10.7593 -0.4457 -7.7340 -24.6711 -58.2476 -53.7219 -2.4484 3.9724 59.9406 -32731.8964 -796.9950 -282.6875 636.2814 442.2501 20.9721 -38.6443 -53.9004 -20.0376 -5511.2341 -4930.9498 -172.0726 -515.8129 -67.8707 37.5588 0 -818.725027 8.256E-9 1.053E-5 -6.0510078,-0.3703271,6.4213349,0.4661316,1.8954961,-4.7817244 C01 [X(C17H36O2)] 0.1908295 0.1232298 -0.0684728 @ 0.000040324 0.000018695 -0.000011656 0.000032315 -0.000022085 0.000022685 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236.1806999999999 AuxInfo=1/0/N:17,18,3,5,4,7,6,9,8,11,10,13,12,15,19,14,16,2,1/E:(1,2)/rA:55OOCCCCCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s1s15;s14;s14;s2s16;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s15;s15;s16;s17;s17;s17;s18;s18;s18;s19;s19;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2030 CBGUSER 000191893 EM64L-G09RevD.01 19-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 159 C1[X(C17H36O2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 236.1806999999999 0 1 AuxInfo=1/0/N:17,18,3,5,4,7,6,9,8,11,10,13,12,15,19,14,16,2,1/E:(1,2)/rA:55OOCCCCCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s1s15;s14;s14;s2s16;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s15;s15;s16;s17;s17;s17;s18;s18;s18;s19;s19;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-15907.inp" -scrdir="/scratch/" chk=000191893-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000191893 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 16 16 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 1 1 1 1 1 1 1 1 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 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 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 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 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000145 0.000023 0.079079 0.020620 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.627499e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1311.6516538357 262 600 262 77 77 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 55 55 55 1.00e+00 60 F C17H36O2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 236.1806999999999 AuxInfo=1/0/N:17,18,3,5,4,7,6,9,8,11,10,13,12,15,19,14,16,2,1/E:(1,2)/rA:55OOCCCCCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s1s15;s14;s14;s2s16;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s15;s15;s16;s17;s17;s17;s18;s18;s18;s19;s19;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.7861878 0.0441716 0.0434466 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= 17391 NPrTT= 84762 LenC2= 11404 LenP2D= 34888. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 262 RedAO= T EigKep= 1.05D-03 NBF= 262 NBsUse= 262 1.00D-06 EigRej= -1.00D+00 NBFU= 262 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= 233 233 233 233 233 MxSgAt= 55 MxSgA2= 55. 1 Closed 1 0 1 -818.171244510674 -818.337898859586 -0.166654348912 -818.710859659640 -0.372960800054 -818.718407661023 -0.007548001383 -818.724698565650 -0.006290904626 -818.724729130119 -0.000030564469 -818.724735147733 -0.000006017614 -818.725031842273 -0.000296694540 -818.725031916619 -0.000000074347 -818.725032082027 -0.000000165408 -818.725032116725 -0.000000034698 -818.725032117713 -0.000000000988 -818.725032117754 -0.000000000041 -818.725032117748 0.000000000005 -818.725032118 14 8.142153536366e+02 -4.527072831480e+03 1.582480791890e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=602845607. IVT= 228184 IEndB= 228184 NGot= 939524096 MDV= 345774082 LenX= 345774082 LenY= 345704997 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= 34453 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= 55. Will process 56 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=11111 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= 939523280 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=602633457. 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= 34453 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 168 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 165 vectors produced by pass 0 Test12= 1.42D-14 1.00D-09 XBig12= 1.60D+02 2.08D+00. AX will form 165 AO Fock derivatives at one time. 165 vectors produced by pass 1 Test12= 1.42D-14 1.00D-09 XBig12= 9.51D+00 4.32D-01. 165 vectors produced by pass 2 Test12= 1.42D-14 1.00D-09 XBig12= 1.85D-02 2.06D-02. 163 vectors produced by pass 3 Test12= 1.42D-14 1.00D-09 XBig12= 2.12D-06 9.87D-05. 59 vectors produced by pass 4 Test12= 1.42D-14 1.00D-09 XBig12= 9.61D-11 6.83D-07. 3 vectors produced by pass 5 Test12= 1.42D-14 1.00D-09 XBig12= 3.67D-15 4.32D-09. InvSVY: IOpt=1 It= 1 EMax= 3.89D-15 Solved reduced A of dimension 720 with 168 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 195.09 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 254.113 -4.155 171.149 -1.087 3.943 160.004 291.393 -7.945 284.273 -0.142 4.113 286.536 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3447.100S 2017-10-19T16:13:57.000+02:00 -18.76326 -18.76044 -9.95179 -9.94349 -9.89487 -9.89380 -9.88520 -9.88481 -9.88290 -9.88242 -9.88187 -9.88167 -9.88148 -9.88143 -9.88135 -9.88079 -9.88024 -9.87432 -9.87384 -0.93255 -0.92200 -0.73126 -0.72769 -0.71754 -0.70237 -0.68311 -0.66126 -0.63785 -0.61172 -0.60468 -0.58338 -0.55711 -0.53721 -0.51820 -0.51060 -0.50528 -0.50337 -0.48785 -0.45029 -0.43996 -0.42736 -0.42207 -0.41422 -0.40480 -0.39386 -0.38343 -0.38230 -0.37158 -0.36798 -0.36740 -0.35385 -0.34896 -0.34755 -0.33558 -0.32957 -0.32693 -0.32383 -0.31359 -0.30661 -0.30584 -0.29922 -0.29763 -0.29217 -0.28769 -0.28111 -0.27807 -0.27678 -0.27334 -0.27229 -0.26880 -0.26750 -0.26635 -0.26491 -0.26069 -0.24371 -0.23128 -0.20959 0.01780 0.05314 0.08615 0.08833 0.08867 0.09034 0.09140 0.09729 0.10562 0.11138 0.11701 0.11954 0.12382 0.12680 0.13332 0.13396 0.13854 0.14308 0.14672 0.14862 0.15186 0.15504 0.15832 0.16165 0.16603 0.16794 0.16977 0.17427 0.17923 0.18167 0.18647 0.19012 0.19329 0.19494 0.19563 0.19800 0.20100 0.20219 0.20286 0.20671 0.21368 0.21622 0.21824 0.22327 0.23441 0.23631 0.23705 0.24212 0.24909 0.25311 0.25538 0.26546 0.27025 0.28173 0.28487 0.29252 0.29762 0.29875 0.30497 0.30827 0.31091 0.31195 0.31575 0.32509 0.33046 0.33148 0.33577 0.34479 0.34978 0.35416 0.36025 0.36356 0.37068 0.38019 0.38307 0.38616 0.39921 0.40092 0.40402 0.41321 0.42510 0.43108 0.44073 0.44838 0.46175 0.46725 0.47613 0.48445 0.49325 0.50174 0.50808 0.51375 0.51637 0.52315 0.52946 0.54017 0.55131 0.55810 0.56413 0.56662 0.57675 0.60167 0.64497 0.66327 0.68317 0.71324 0.76326 0.77686 0.81379 0.82804 0.83907 0.85044 0.85859 0.86791 0.87916 0.89017 0.91156 0.94429 0.95036 0.96033 0.96349 0.96773 0.97048 0.98256 0.98991 0.99455 1.00248 1.01778 1.01939 1.02936 1.03069 1.04371 1.05384 1.05520 1.06192 1.08177 1.08739 1.09759 1.11064 1.11613 1.12605 1.13373 1.14247 1.14718 1.16348 1.17001 1.17615 1.18074 1.18581 1.19050 1.20390 1.21533 1.21852 1.25279 1.26331 1.27750 1.30242 1.31917 1.34372 1.37203 1.40593 1.46626 1.52626 1.58075 1.63687 1.68830 22.45410 22.49188 22.52734 22.55540 22.57745 22.59642 22.61503 22.63383 22.64238 22.65065 22.66559 22.67712 22.68755 22.69611 22.69751 22.69870 22.70109 41.47197 41.50357 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 O O 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 H H H H H H H H -0.439280 -0.433984 -0.385114 -0.387454 -0.387870 -0.385665 -0.384562 -0.383577 -0.390511 -0.392477 -0.373832 -0.375768 -0.402504 -0.021624 -0.414402 -0.108972 -0.716128 -0.716194 -0.354806 0.194183 0.192228 0.192703 0.194656 0.192615 0.195575 0.192012 0.193375 0.194539 0.191931 0.192420 0.192003 0.199492 0.192135 0.188176 0.202496 0.189446 0.193652 0.188812 0.187376 0.255672 0.180826 0.191545 0.181693 0.220390 0.214110 0.202897 0.209602 0.221925 0.205497 0.212342 0.211052 0.200804 0.220252 0.330270 0.336021 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 O O C C C C C C C C C C C C C C C C C -0.109010 -0.097963 0.001296 -0.000095 0.000320 -0.000277 0.001907 0.000846 0.001116 -0.001805 0.009267 0.000420 0.033993 0.169921 -0.012319 0.105139 -0.081705 -0.087303 0.066250 0.00000 -1.89940808e-01 -1.21413000e-01 -7.36501779e-02 2.54112564e+02 -4.15497858e+00 1.71148512e+02 -1.08667858e+00 3.94282297e+00 1.60003514e+02 -4.9829 -0.0020 -0.0005 0.0011 3.8428 12.4102 16.1698 18.6526 23.7394 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 15.8423 17.3524 23.0888 32.8405 42.8289 49.0867 59.4405 71.4236 84.2744 88.1089 102.3683 109.7739 117.9284 128.5612 135.0570 148.4589 153.3404 158.7508 166.1884 206.8460 213.9494 235.1704 249.4196 257.3395 295.4779 300.0834 317.8954 340.5352 370.4496 392.6462 403.9352 428.2366 439.8432 462.9089 486.8878 504.3759 526.6107 719.1536 720.9387 725.7241 734.9917 751.5517 780.2020 809.0252 822.5049 861.6690 879.0575 906.7128 912.5426 930.7721 938.1130 949.0003 955.7833 970.7703 980.5111 986.7342 997.7547 1013.1829 1021.5594 1025.2359 1042.9707 1049.8416 1055.5438 1072.9159 1078.7505 1081.0355 1081.9629 1088.3185 1098.0721 1126.1467 1138.7160 1158.9786 1176.6771 1178.4619 1191.5186 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