Gaussian 09 GINC-KIMIK2029 CBGUSER 000278480 EM64L-G09RevD.01 25-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 324.24759999999975 0 1 AuxInfo=1/0/N:26,24,25,20,22,21,23,9,16,18,17,19,7,10,6,11,12,13,14,5,8,15,4,3,2,1/E:(2,3)(4,5,6,7)(9,10,11,12)(16,17)(18,19)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,9.3,10.3,11.3,12.3,18.3,19.3,22.3,25.1/rA:54OO1NNCCCCCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s5;s5;s1s6;s7;s8s9;s3;s3;s11;s12;s1s2s4;s13;s14;s13;s14;s16;s17;s18;s19;s20s22;s21s23;s4;s5;s6;s6;s7;s7;s8;s9;s9;s10;s10;s11;s11;s12;s12;s16;s17;s18;s19;s4;s20;s21;s22;s23;s24;s25;s26;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-2294.inp" -scrdir="/scratch/" chk=000278480.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 000278480 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 1 1 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 9 10 10 11 11 11 12 12 12 13 13 14 14 16 16 17 17 18 18 19 19 20 20 21 21 22 22 23 23 24 25 26 26 26 8 15 15 5 11 12 15 26 45 6 7 27 8 28 29 9 30 31 10 32 10 33 34 35 36 13 37 38 14 39 40 16 18 17 19 20 41 21 42 22 43 23 44 24 46 25 47 24 48 25 49 50 51 52 53 54 1.4795 1.3824 1.215 1.4968 1.5001 1.4982 1.3956 1.4794 1.0189 1.5429 1.5467 1.1267 1.5275 1.1122 1.1069 1.5334 1.1048 1.1044 1.5311 1.1136 1.5343 1.1056 1.1096 1.1089 1.1073 1.5108 1.1186 1.1119 1.5117 1.1176 1.1122 1.4023 1.4038 1.4033 1.4024 1.3984 1.0875 1.3964 1.091 1.3961 1.0914 1.3983 1.0874 1.3977 1.0883 1.3993 1.0887 1.3995 1.0885 1.3979 1.0884 1.0873 1.0876 1.1035 1.1024 1.1084 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 5 5 11 15 15 26 3 3 3 6 6 7 5 5 5 8 8 28 5 5 5 9 9 30 1 1 1 6 6 10 7 7 7 10 10 33 8 8 8 9 9 35 3 3 3 13 13 37 3 3 3 14 14 39 11 11 16 12 12 17 1 1 2 13 13 20 14 14 21 13 13 22 14 14 23 16 16 24 17 17 25 18 18 24 19 19 25 20 20 22 21 21 23 4 4 4 52 52 53 1 3 3 3 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 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 26 26 26 15 11 12 12 26 45 45 6 7 27 7 27 27 8 28 29 28 29 29 9 30 31 30 31 31 6 10 32 10 32 32 10 33 34 33 34 34 9 35 36 35 36 36 13 37 38 37 38 38 14 39 40 39 40 40 16 18 18 17 19 19 2 4 4 20 41 41 21 42 42 22 43 43 23 44 44 24 46 46 25 47 47 24 48 48 25 49 49 22 50 50 23 51 51 52 53 54 53 54 54 116.5946 112.3505 113.7063 110.8331 118.0887 118.2749 116.2855 108.698 115.3757 106.6883 110.1319 107.3557 108.2561 111.2619 109.5304 110.9914 109.8466 109.6503 105.3947 109.7386 110.1308 110.8111 109.9617 109.9155 106.2297 108.895 103.0196 106.9616 114.1823 111.1453 112.0298 111.728 110.1354 109.6623 109.85 108.9899 106.3217 112.452 109.2682 108.6889 109.4988 110.2735 106.4754 110.5099 107.9729 112.7161 108.1249 111.0488 106.2266 110.2182 108.29 112.8373 108.2646 110.8239 106.1974 120.0447 120.2815 119.6564 120.3471 119.9378 119.6998 123.8653 108.1546 127.8318 120.0082 120.3277 119.664 120.0679 119.3917 120.5368 120.0966 119.31 120.5908 119.991 120.3694 119.6395 120.2443 119.7716 119.9841 120.1865 119.8678 119.9457 120.1848 119.83 119.9848 120.2342 119.7989 119.9668 119.8089 120.1102 120.0804 119.82 120.0619 120.1181 108.8921 112.5611 110.3855 109.1475 107.7826 107.953 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 15 15 15 8 8 11 11 11 12 12 12 5 5 5 12 12 12 5 5 5 11 11 11 26 26 45 45 15 15 15 45 45 45 3 3 3 7 7 7 27 27 27 3 3 3 6 6 6 27 27 27 5 5 5 28 28 28 29 29 29 5 5 5 30 30 30 31 31 31 1 1 1 6 6 6 32 32 32 7 7 7 33 33 33 34 34 34 3 3 37 37 38 38 3 3 39 39 40 40 11 11 18 18 11 11 16 16 12 12 19 19 12 12 17 17 13 13 41 41 14 14 42 42 13 13 43 43 14 14 44 44 16 16 46 46 17 17 47 47 18 18 48 48 19 19 49 49 1 1 1 1 1 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 4 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 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 8 8 8 15 15 5 5 5 5 5 5 11 11 11 11 11 11 12 12 12 12 12 12 15 15 15 15 26 26 26 26 26 26 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 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 14 14 14 14 14 14 16 16 16 16 18 18 18 18 17 17 17 17 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 24 24 24 24 25 25 25 25 6 10 32 2 4 6 7 27 6 7 27 13 37 38 13 37 38 14 39 40 14 39 40 1 2 1 2 52 53 54 52 53 54 8 28 29 8 28 29 8 28 29 9 30 31 9 30 31 9 30 31 1 10 32 1 10 32 1 10 32 10 33 34 10 33 34 10 33 34 9 35 36 9 35 36 9 35 36 8 35 36 8 35 36 8 35 36 16 18 16 18 16 18 17 19 17 19 17 19 20 41 20 41 22 43 22 43 21 42 21 42 23 44 23 44 24 46 24 46 25 47 25 47 24 48 24 48 25 49 25 49 22 50 22 50 23 51 23 51 20 50 20 50 21 51 21 51 77.8189 -160.611 -42.3807 0.6084 176.4859 161.4225 -74.3354 45.9401 -71.6708 52.5713 172.8468 -67.0105 174.9206 57.9019 164.5585 46.4896 -70.5291 160.4796 42.2189 -75.0375 -71.8254 169.9139 52.6575 163.6532 -20.6812 14.6678 -169.6667 147.7557 -91.0737 29.6216 -62.6494 58.5212 179.2165 -176.5389 -54.8999 61.0636 56.1647 177.8037 -66.2328 -61.4894 60.1497 176.1131 176.3856 55.1989 -62.0447 -60.1254 178.6879 61.4443 56.9701 -64.2165 178.5399 63.9908 -50.5109 -178.4289 -57.4639 -171.9656 60.1163 -172.8404 72.6579 -55.2602 57.9152 -179.7112 -63.0403 179.2036 -58.4228 58.2481 -64.19 58.1837 174.8546 -69.8262 51.9801 167.7912 48.0903 169.8966 -74.2924 175.5554 -62.6383 53.1727 -51.5895 -173.2646 69.8938 -174.1264 64.1985 -52.6431 69.7561 -51.919 -168.7606 132.3181 -49.2037 -109.706 68.7722 6.4629 -175.059 -48.5278 132.899 69.7485 -108.8246 -174.1602 7.2667 178.1989 -1.6964 -0.2888 179.8159 -178.3788 2.1968 0.1052 -179.3192 -178.5194 2.1643 0.0571 -179.2591 178.3471 -1.5796 -0.2353 179.838 0.2304 -179.7049 -179.8736 0.1912 0.1508 -179.8796 179.4592 -0.5713 0.138 179.8968 179.5549 -0.6863 0.2067 -179.8603 -179.8661 0.0669 0.0131 -179.7618 179.9482 0.1733 -0.1803 179.8651 179.8502 -0.1044 -0.1975 179.5775 -179.9559 -0.1809 0.0012 179.9558 -179.9317 0.0229 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 313 324 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 54 54 54 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 22578 NPrTT= 114156 LenC2= 19562 LenP2D= 59582. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 316 RedAO= T EigKep= 9.06D-04 NBF= 316 NBsUse= 316 1.00D-06 EigRej= -1.00D+00 NBFU= 316 Using GEDIIS/GDIIS optimizer. local minimum Step number 13 out of a maximum of 313 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00091 0.00362 0.00488 0.00500 0.00520 0.00569 0.00590 0.00642 0.00690 0.00823 0.00962 0.01216 0.01493 0.01543 0.01678 0.01807 0.01915 0.01975 0.02063 0.02067 0.02083 0.02085 0.02096 0.02103 0.02105 0.02108 0.02109 0.02113 0.02114 0.02114 0.02115 0.02121 0.02125 0.02195 0.03773 0.03832 0.04059 0.04185 0.04779 0.04794 0.04856 0.04873 0.04934 0.05259 0.05571 0.05904 0.06269 0.06401 0.06408 0.06527 0.06725 0.07127 0.07564 0.07636 0.07947 0.08100 0.08169 0.08254 0.08554 0.09178 0.10051 0.10179 0.12078 0.13363 0.13617 0.14074 0.14680 0.15511 0.15851 0.15986 0.15997 0.15999 0.16000 0.16000 0.16000 0.16001 0.16002 0.16006 0.16018 0.16083 0.16135 0.16555 0.18303 0.20099 0.20628 0.21117 0.21950 0.21996 0.21999 0.22004 0.22025 0.22853 0.23447 0.23486 0.24299 0.24620 0.24903 0.25184 0.25780 0.26683 0.27215 0.27457 0.27935 0.28812 0.29085 0.29482 0.30725 0.31239 0.31343 0.31767 0.31906 0.32055 0.32283 0.32387 0.32433 0.32538 0.32649 0.32728 0.32807 0.32911 0.32948 0.33074 0.33182 0.33220 0.33282 0.33397 0.33456 0.34391 0.34674 0.34685 0.34901 0.34975 0.35003 0.35007 0.35047 0.35101 0.35109 0.35132 0.35399 0.36494 0.41638 0.41647 0.41666 0.41690 0.44508 0.44791 0.45319 0.45459 0.45514 0.45827 0.45888 0.46057 0.46161 0.49202 0.50640 0.87472 RFO step: Lambda=-3.77344383D-08. 1 2 0.00133007 0.00000096 0.00000076 0.00000013 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 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 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 2.83728 2.66664 2.38101 2.82086 2.80083 2.79936 2.60185 2.76578 1.92764 2.92206 2.94273 2.09229 2.91490 2.08663 2.09643 2.92751 2.09379 2.09732 2.90442 2.08883 2.92426 2.09180 2.09216 2.08912 2.09584 2.88539 2.09457 2.11463 2.88826 2.09165 2.11362 2.67805 2.67990 2.67965 2.67683 2.67227 2.07436 2.66782 2.07065 2.66828 2.07024 2.67272 2.07440 2.67200 2.07153 2.67503 2.07148 2.67471 2.07224 2.67115 2.07131 2.07140 2.07102 2.08968 2.09089 2.08187 2.01789 1.99131 2.01566 1.96443 2.13201 2.04593 2.10350 1.94312 2.01410 1.84219 1.92359 1.85962 1.87149 1.94389 1.92133 1.93460 1.91674 1.87469 1.87065 1.92957 1.92444 1.91353 1.91699 1.90890 1.86940 1.90497 1.84678 1.86998 1.96420 1.92224 1.95129 1.94434 1.92565 1.90709 1.91564 1.90076 1.86861 1.95800 1.90765 1.87716 1.93239 1.91416 1.87169 1.98311 1.86177 1.96317 1.89581 1.90167 1.85224 1.97569 1.87550 1.96482 1.89547 1.89356 1.85370 2.09977 2.11159 2.07111 2.10623 2.10306 2.07323 2.17642 1.90187 2.20486 2.10895 2.08466 2.08957 2.10526 2.06820 2.10967 2.10638 2.06683 2.10989 2.10790 2.08487 2.09041 2.09594 2.09230 2.09494 2.09855 2.09191 2.09273 2.09925 2.08962 2.09431 2.09526 2.09297 2.09495 2.08471 2.09817 2.10031 2.08615 2.09873 2.09830 1.94372 1.94251 1.88190 1.90055 1.89729 1.89678 1.40016 -2.76530 -0.68095 0.13335 -3.01697 2.70356 -1.37024 0.69263 -1.26292 0.94646 3.00934 -1.12798 3.06680 1.04296 2.81438 0.72597 -1.29787 2.74404 0.65126 -1.38368 -1.21004 2.98036 0.94541 3.13880 -0.01171 0.06030 -3.09020 2.12955 -2.02929 0.04946 -1.07718 1.04716 3.12592 -3.03758 -0.90721 1.15940 0.98746 3.11784 -1.09874 -1.03745 1.09293 -3.12364 3.05302 0.92982 -1.12425 -1.01091 -3.13411 1.09501 1.00654 -1.11666 3.11246 1.10498 -0.93977 -3.12985 -1.02805 -3.07280 1.02031 -3.05679 1.18166 -1.00842 0.98019 3.11247 -1.12077 3.10778 -1.04313 1.00682 -1.12848 1.00380 3.05374 -1.17383 0.97646 3.00300 0.90518 3.05547 -1.20117 3.07938 -1.05351 0.97303 -0.92585 -3.06216 1.15898 -3.06390 1.08298 -0.97907 1.17884 -0.95748 -3.01953 2.55034 -0.63242 -1.66389 1.43653 0.34658 -2.83619 -0.75496 2.42636 1.32637 -1.77549 -2.94911 0.23222 3.09257 -0.04848 -0.00880 3.13334 -3.09784 0.05722 0.00325 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0.00001 0.00001 -0.00003 0.00002 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00002 -0.00001 -0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 0.00002 0.00000 -0.00001 0.00001 -0.00002 0.00001 0.00010 -0.00008 0.00007 -0.00002 -0.00012 0.00003 0.00089 0.00096 0.00095 -0.00111 -0.00093 -0.00023 -0.00025 -0.00020 0.00003 0.00000 0.00006 -0.00021 -0.00017 -0.00015 -0.00048 -0.00044 -0.00042 -0.00097 -0.00088 -0.00088 -0.00070 -0.00061 -0.00061 0.00040 0.00058 -0.00119 -0.00100 -0.00212 -0.00212 -0.00208 -0.00047 -0.00048 -0.00044 -0.00016 -0.00021 -0.00026 -0.00014 -0.00019 -0.00024 -0.00015 -0.00020 -0.00025 0.00009 0.00005 0.00011 0.00008 0.00004 0.00010 0.00003 0.00000 0.00006 0.00008 0.00006 0.00005 0.00007 0.00005 0.00004 0.00013 0.00011 0.00010 0.00000 0.00000 -0.00002 -0.00001 -0.00001 -0.00002 0.00000 0.00000 -0.00002 -0.00006 -0.00004 -0.00009 -0.00001 0.00001 -0.00004 -0.00004 -0.00002 -0.00007 0.00000 -0.00005 0.00002 -0.00002 -0.00007 0.00001 0.00002 -0.00003 0.00004 -0.00007 -0.00006 -0.00002 -0.00001 -0.00014 -0.00013 -0.00038 -0.00039 -0.00040 -0.00042 -0.00048 -0.00050 -0.00005 -0.00005 -0.00005 -0.00005 0.00001 -0.00010 0.00002 -0.00009 -0.00001 0.00000 0.00001 0.00002 0.00001 0.00002 0.00000 0.00000 0.00005 0.00003 0.00005 0.00003 -0.00001 0.00002 -0.00002 0.00001 0.00002 0.00003 0.00013 0.00015 0.00000 0.00003 0.00000 0.00002 -0.00002 -0.00003 0.00000 -0.00002 0.00000 0.00001 -0.00003 -0.00002 -0.00002 0.00000 -0.00003 -0.00002 0.00000 0.00000 -0.00003 -0.00003 2.83729 2.66642 2.38091 2.82077 2.80078 2.79930 2.60189 2.76580 1.92762 2.92210 2.94278 2.09228 2.91489 2.08665 2.09642 2.92744 2.09380 2.09730 2.90434 2.08885 2.92427 2.09181 2.09217 2.08913 2.09586 2.88537 2.09458 2.11465 2.88827 2.09167 2.11365 2.67803 2.67990 2.67964 2.67682 2.67229 2.07435 2.66783 2.07065 2.66827 2.07025 2.67274 2.07439 2.67199 2.07154 2.67504 2.07148 2.67471 2.07223 2.67114 2.07131 2.07140 2.07102 2.08973 2.09086 2.08188 2.01800 1.99139 2.01575 1.96448 2.13201 2.04611 2.10340 1.94313 2.01409 1.84222 1.92357 1.85957 1.87153 1.94392 1.92136 1.93459 1.91667 1.87476 1.87060 1.92963 1.92439 1.91350 1.91701 1.90891 1.86939 1.90500 1.84675 1.86997 1.96425 1.92219 1.95130 1.94434 1.92567 1.90711 1.91563 1.90077 1.86858 1.95800 1.90769 1.87717 1.93238 1.91418 1.87162 1.98312 1.86185 1.96321 1.89573 1.90169 1.85216 1.97567 1.87553 1.96489 1.89538 1.89360 1.85365 2.09978 2.11154 2.07115 2.10618 2.10307 2.07327 2.17647 1.90188 2.20480 2.10891 2.08470 2.08958 2.10524 2.06825 2.10963 2.10637 2.06684 2.10990 2.10788 2.08489 2.09042 2.09595 2.09229 2.09494 2.09854 2.09193 2.09271 2.09923 2.08963 2.09431 2.09526 2.09297 2.09495 2.08472 2.09817 2.10030 2.08616 2.09871 2.09830 1.94381 1.94243 1.88197 1.90054 1.89717 1.89681 1.40105 -2.76434 -0.68000 0.13224 -3.01790 2.70334 -1.37050 0.69243 -1.26289 0.94646 3.00940 -1.12819 3.06663 1.04281 2.81390 0.72553 -1.29829 2.74307 0.65039 -1.38456 -1.21075 2.97975 0.94480 3.13919 -0.01112 0.05911 -3.09120 2.12743 -2.03142 0.04738 -1.07766 1.04669 3.12548 -3.03774 -0.90742 1.15914 0.98732 3.11765 -1.09898 -1.03759 1.09273 -3.12389 3.05311 0.92988 -1.12413 -1.01083 -3.13406 1.09511 1.00658 -1.11666 3.11252 1.10505 -0.93971 -3.12980 -1.02799 -3.07275 1.02035 -3.05666 1.18177 -1.00833 0.98019 3.11247 -1.12079 3.10777 -1.04314 1.00679 -1.12848 1.00379 3.05372 -1.17390 0.97642 3.00291 0.90517 3.05548 -1.20121 3.07934 -1.05353 0.97296 -0.92585 -3.06221 1.15900 -3.06391 1.08291 -0.97906 1.17885 -0.95751 -3.01948 2.55027 -0.63248 -1.66391 1.43652 0.34644 -2.83632 -0.75533 2.42597 1.32597 -1.77591 -2.94959 0.23172 3.09252 -0.04853 -0.00885 3.13329 -3.09782 0.05712 0.00327 -3.12498 -3.09796 0.05551 0.00458 -3.12513 3.09576 -0.04823 -0.00686 3.13234 0.00710 -3.13786 -3.13504 0.00319 0.00062 -3.14151 3.13005 -0.01207 0.00408 3.13945 3.13199 -0.01583 0.00393 3.13972 -3.13526 0.00053 0.00036 -3.14045 -3.13786 0.00452 -0.00363 -3.14066 3.13850 0.00147 -0.00589 3.13491 -3.14125 -0.00044 0.00138 3.13840 -3.13441 0.00261 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000096 0.000008 0.009894 0.001330 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -8.848886e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 1 1 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 9 10 10 11 11 11 12 12 12 13 13 14 14 16 16 17 17 18 18 19 19 20 20 21 21 22 22 23 23 24 25 26 26 26 8 15 15 5 11 12 15 26 45 6 7 27 8 28 29 9 30 31 10 32 10 33 34 35 36 13 37 38 14 39 40 16 18 17 19 20 41 21 42 22 43 23 44 24 46 25 47 24 48 25 49 50 51 52 53 54 1.5014 1.4111 1.26 1.4927 1.4821 1.4814 1.3768 1.4636 1.0201 1.5463 1.5572 1.1072 1.5425 1.1042 1.1094 1.5492 1.108 1.1099 1.537 1.1054 1.5475 1.1069 1.1071 1.1055 1.1091 1.5269 1.1084 1.119 1.5284 1.1069 1.1185 1.4172 1.4181 1.418 1.4165 1.4141 1.0977 1.4118 1.0957 1.412 1.0955 1.4143 1.0977 1.414 1.0962 1.4156 1.0962 1.4154 1.0966 1.4135 1.0961 1.0961 1.0959 1.1058 1.1065 1.1017 -DE/DX = 0.0|-DE/DX = -0.0001|-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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 8 5 5 11 15 15 26 3 3 3 6 6 7 5 5 5 8 8 28 5 5 5 9 9 30 1 1 1 6 6 10 7 7 7 10 10 33 8 8 8 9 9 35 3 3 3 13 13 37 3 3 3 14 14 39 11 11 16 12 12 17 1 1 2 13 13 20 14 14 21 13 13 22 14 14 23 16 16 24 17 17 25 18 18 24 19 19 25 20 20 22 21 21 23 4 4 4 52 52 53 1 3 3 3 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 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 26 26 26 15 11 12 12 26 45 45 6 7 27 7 27 27 8 28 29 28 29 29 9 30 31 30 31 31 6 10 32 10 32 32 10 33 34 33 34 34 9 35 36 35 36 36 13 37 38 37 38 38 14 39 40 39 40 40 16 18 18 17 19 19 2 4 4 20 41 41 21 42 42 22 43 43 23 44 44 24 46 46 25 47 47 24 48 48 25 49 49 22 50 50 23 51 51 52 53 54 53 54 54 115.6165 114.0937 115.4887 112.5534 122.1553 117.2233 120.5217 111.3324 115.3993 105.5499 110.2136 106.5481 107.2286 111.3768 110.084 110.8441 109.8211 107.4118 107.1805 110.5563 110.2622 109.6373 109.8352 109.3722 107.1087 109.1465 105.8126 107.1421 112.5403 110.1364 111.8005 111.4026 110.3314 109.2684 109.7581 108.9057 107.0633 112.1852 109.3002 107.5531 110.7175 109.6733 107.24 113.624 106.6713 112.4815 108.6219 108.9578 106.1253 113.1985 107.458 112.5758 108.6024 108.4932 106.2092 120.3082 120.9852 118.6657 120.6779 120.4962 118.7876 124.6995 108.9692 126.3292 120.8341 119.4422 119.7237 120.6224 118.499 120.8751 120.6867 118.4209 120.8879 120.7739 119.454 119.7719 120.0886 119.8799 120.0313 120.238 119.8577 119.9043 120.2779 119.7263 119.9949 120.0493 119.9181 120.0318 119.4448 120.2163 120.3389 119.5277 120.2481 120.2237 111.3667 111.2974 107.8249 108.8937 108.7066 108.6776 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 15 15 15 8 8 11 11 11 12 12 12 5 5 5 12 12 12 5 5 5 11 11 11 26 26 45 45 15 15 15 45 45 45 3 3 3 7 7 7 27 27 27 3 3 3 6 6 6 27 27 27 5 5 5 28 28 28 29 29 29 5 5 5 30 30 30 31 31 31 1 1 1 6 6 6 32 32 32 7 7 7 33 33 33 34 34 34 3 3 37 37 38 38 3 3 39 39 40 40 11 11 18 18 11 11 16 16 12 12 19 19 12 12 17 17 13 13 41 41 14 14 42 42 13 13 43 43 14 14 44 44 16 16 46 46 17 17 47 47 18 18 48 48 19 19 49 1 1 1 1 1 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 4 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 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 8 8 8 15 15 5 5 5 5 5 5 11 11 11 11 11 11 12 12 12 12 12 12 15 15 15 15 26 26 26 26 26 26 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 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 14 14 14 14 14 14 16 16 16 16 18 18 18 18 17 17 17 17 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 24 24 24 24 25 25 25 6 10 32 2 4 6 7 27 6 7 27 13 37 38 13 37 38 14 39 40 14 39 40 1 2 1 2 52 53 54 52 53 54 8 28 29 8 28 29 8 28 29 9 30 31 9 30 31 9 30 31 1 10 32 1 10 32 1 10 32 10 33 34 10 33 34 10 33 34 9 35 36 9 35 36 9 35 36 8 35 36 8 35 36 8 35 36 16 18 16 18 16 18 17 19 17 19 17 19 20 41 20 41 22 43 22 43 21 42 21 42 23 44 23 44 24 46 24 46 25 47 25 47 24 48 24 48 25 49 25 49 22 50 22 50 23 51 23 51 20 50 20 50 21 51 21 80.2231 -158.4402 -39.0153 7.6404 -172.8598 154.9026 -78.5092 39.6849 -72.3599 54.2283 172.4224 -64.6283 175.7147 59.7573 161.252 41.595 -74.3624 157.2221 37.3146 -79.2792 -69.3305 170.762 54.1682 179.8398 -0.6707 3.4552 -177.0553 122.0141 -116.2698 2.8341 -61.7181 59.998 179.102 -174.0407 -51.979 66.429 56.5773 178.6389 -62.9531 -59.4413 62.6203 -178.9717 174.9252 53.2749 -64.4147 -57.9207 -179.571 62.7394 57.6706 -63.9797 178.3307 63.3105 -53.8446 -179.327 -58.9031 -176.0582 58.4594 -175.1409 67.7039 -57.7784 56.1608 178.3315 -64.2155 178.0626 -59.7667 57.6863 -64.6573 57.5134 174.9664 -67.2556 55.947 172.0593 51.8631 175.0657 -68.822 176.4355 -60.3619 55.7504 -53.0472 -175.449 66.4044 -175.5483 62.0499 -56.0967 67.5423 -54.8595 -173.0061 146.124 -36.2349 -95.3339 82.3071 19.8573 -162.5017 -43.2559 139.0205 75.9953 -101.7283 -168.9714 13.305 177.1913 -2.7777 -0.5039 179.5271 -177.4931 3.2783 0.186 -179.0427 -177.4996 3.1801 0.2624 -179.058 177.3734 -2.7642 -0.3928 179.4696 0.404 -179.7879 -179.6271 0.181 0.0359 -179.9964 179.34 -0.6924 0.2327 179.8751 179.4423 -0.9153 0.2248 179.8913 -179.6371 0.0293 0.0214 -179.9324 -179.7864 0.2598 -0.2081 -179.9467 179.8242 0.0856 -0.3367 179.617 -179.9781 -0.0244 0.0789 179.8175 -179.5871 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 324.24759999999975 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6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 25 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 26 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 46 H 1S 2S 47 H 1S 2S 48 H 1S 2S 49 H 1S 2S 50 H 1S 2S 51 H 1S 2S 52 H 1S 2S 53 H 1S 2S 54 H 1S 2S 1 -0.4741 1.4073 2.3201 2.7547 -146.4319 -154.9112 -147.7946 -11.6781 -0.4734 -8.7570 3.2807 -5.1986 1.9179 -11.6781 -0.4734 -8.7570 11.1228 -5.1720 -8.6864 -40.7067 51.6001 -8.5005 15.6636 26.5603 19.2491 18.8593 -7630.8025 -3595.5757 -2130.6993 -109.7932 36.3008 -55.8092 199.6615 -44.1923 175.5020 -2066.6264 -1629.0302 -964.4359 -40.9242 -11.7834 -49.3992 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 324.24759999999975 AuxInfo=1/0/N:26,24,25,20,22,21,23,9,16,18,17,19,7,10,6,11,12,13,14,5,8,15,4,3,2,1/E:(2,3)(4,5,6,7)(9,10,11,12)(16,17)(18,19)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,9.3,10.3,11.3,12.3,18.3,19.3,22.3,25.1/rA:54OO1NNCCCCCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s5;s5;s1s6;s7;s8s9;s3;s3;s11;s12;s1s2s4;s13;s14;s13;s14;s16;s17;s18;s19;s20s22;s21s23;s4;s5;s6;s6;s7;s7;s8;s9;s9;s10;s10;s11;s11;s12;s12;s16;s17;s18;s19;s4;s20;s21;s22;s23;s24;s25;s26;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2431756 0.1313715 0.1117588 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= 300 300 301 301 301 MxSgAt= 54 MxSgA2= 54. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 54 54 54 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 54 54 54 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 54 54 54 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 54 54 54 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 54 54 54 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 54 54 54 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 54 54 54 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 54 54 54 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 54 54 54 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 54 54 54 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 54 54 54 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 54 54 54 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 22578 NPrTT= 114156 LenC2= 19472 LenP2D= 59289. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 316 RedAO= T EigKep= 9.68D-04 NBF= 316 NBsUse= 316 1.00D-06 EigRej= -1.00D+00 NBFU= 316 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 299 300 300 300 302 MxSgAt= 54 MxSgA2= 54. 1 Closed 1 0 1 -1113.12299055764 -1113.19599670276 -0.073006145119 -1113.48570121583 -0.289704513072 -1112.43632818401 1.049373031821 -1113.49568890763 -1.059360723623 -1113.60755361343 -0.111864705803 -1113.60853524819 -0.000981634751 -1113.60876110388 -0.000225855698 -1113.60880726414 -0.000046160260 -1113.60902297588 -0.000215711736 -1113.60903276516 -0.000009789284 -1113.60902867840 0.000004086767 -1113.60903368400 -0.000005005600 -1113.60903384903 -0.000000165036 -1113.60903385238 -0.000000003348 -1113.60903385249 -0.000000000107 -1113.60903385254 -0.000000000050 -1113.60903385 17 1.108693739185e+03 -7.307656102351e+03 2.727890036334e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 322018 IEndB= 322018 NGot= 939524096 MDV= 939318891 LenX= 939318891 LenY= 939218594 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. -1.86525381e-01 5.53686051e-01 9.12805383e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.002972760 0.007122338 0.014694108 0.019813275 -0.027580542 -0.053249515 0.005064039 0.000500147 0.011903949 0.010082732 0.005298485 -0.020002543 -0.000254592 0.002714051 -0.007030703 0.003022992 0.003573418 -0.008481080 0.001316651 0.005616794 0.001582385 -0.005582167 -0.008760828 -0.000690239 -0.004236171 0.003085107 0.006842498 -0.002653969 -0.009305468 0.002833790 0.007749788 -0.005363201 -0.009292726 -0.010352594 -0.003167052 -0.006983632 0.006006953 -0.004963911 0.009498096 -0.004910523 -0.003379789 0.010789594 -0.031793435 0.030249912 0.040738388 0.000102295 0.000608569 0.002663910 -0.006943544 -0.000378759 -0.004091567 0.004284533 -0.005416061 -0.005477824 0.000981432 -0.000633976 0.002365397 -0.005216414 0.007722541 0.006235675 -0.001753955 0.001265005 -0.009416347 -0.000994234 -0.000438076 -0.009609875 0.010323318 0.000413289 0.004100350 -0.006125265 0.007248219 -0.003777511 0.008597034 0.001878138 -0.005407509 -0.008199053 -0.005532953 -0.000535382 0.008270303 -0.008420232 0.001958259 -0.001274704 -0.001066791 0.004736634 -0.001762575 -0.001958247 0.002917253 0.000028038 0.001845140 0.001566045 0.001255720 -0.003104227 -0.001480177 0.002988349 0.002242909 0.003112221 -0.000627990 -0.000978172 0.000998238 0.001485434 -0.000694132 -0.000718166 0.001710564 -0.000558759 -0.002317515 0.002046133 -0.000279631 0.000037379 -0.005090523 -0.004874070 0.001384238 -0.001227968 0.000443509 0.002277721 0.000650630 0.006804146 0.002106932 0.001971517 0.001249932 0.001536924 0.001456369 -0.001215735 0.006135600 -0.003179875 -0.000239665 0.000038657 0.001271421 -0.002293494 -0.000289777 -0.000627820 -0.000910628 0.006430226 0.000512612 -0.003776533 0.004685210 -0.002815341 0.003783818 0.002937876 -0.000339879 0.000568266 -0.005098820 -0.000583862 0.000432952 -0.005339493 0.005011270 0.000530465 0.001948914 -0.003676769 0.004309076 -0.002354139 0.004691115 0.001193453 -0.003110895 -0.000335661 0.001476938 -0.001154648 0.002388421 0.002928464 0.000554347 0.000448709 0.000185851 0.006299269 0.053249515 0.008355144 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1113.62243447080 -1113.62239016077 0.000044310030 -1113.62266023894 -0.000270078168 -1113.62266837479 -0.000008135849 -1113.62266701778 0.000001357008 -1113.62266909107 -0.000002073285 -1113.62266917213 -0.000000081067 -1113.62266917271 -0.000000000573 -1113.62266917285 -0.000000000146 -1113.62266917286 -0.000000000013 -1113.62266917 10 1.107857661376e+03 -7.266374337905e+03 2.707750825610e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 322018 IEndB= 322018 NGot= 939524096 MDV= 939318891 LenX= 939318891 LenY= 939218594 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.784805 -18.734007 -14.024495 -13.987314 -10.033854 -9.951320 -9.927638 -9.922141 -9.919551 -9.918528 -9.909722 -9.908893 -9.904224 -9.903167 -9.902752 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0.133798 0.134996 0.136408 0.138273 0.143751 0.146961 0.152554 0.159594 0.161481 0.165871 0.167551 0.171634 0.175480 0.179926 0.180587 0.184936 0.188235 0.189004 0.195784 0.200914 0.205998 0.210031 0.214697 0.217492 0.223891 0.225216 0.229407 0.235073 0.237525 0.239543 0.249237 0.252540 0.255332 0.264908 0.267341 0.276931 0.280782 0.286168 0.289110 0.291275 0.293770 0.297283 0.303238 0.312091 0.314205 0.318928 0.322300 0.334479 0.335994 0.337980 0.344905 0.350804 0.354201 0.360720 0.365698 0.366571 0.368287 0.373277 0.377463 0.379379 0.387612 0.389264 0.394326 0.406305 0.408070 0.409488 0.415536 0.416685 0.420964 0.425073 0.432490 0.435972 0.438330 0.441312 0.446128 0.449285 0.451735 0.457113 0.470182 0.473620 0.482145 0.489261 0.500388 0.501388 0.508218 0.519511 0.525853 0.527745 0.538905 0.545528 0.557867 0.570459 0.582962 0.600177 0.603802 0.610966 0.618965 0.620875 0.625410 0.632768 0.640085 0.645754 0.651308 0.669927 0.684677 0.694257 0.712667 0.718922 0.724629 0.748091 0.750542 0.769835 0.781789 0.804139 0.808626 0.834969 0.849044 0.860144 0.880682 0.888762 0.895119 0.902260 0.912161 0.915449 0.923533 0.925483 0.938399 0.948064 0.952566 0.964251 0.973762 0.983520 0.996172 1.008866 1.019984 1.027974 1.029905 1.046676 1.051071 1.059407 1.075777 1.086481 1.088586 1.096316 1.108467 1.121038 1.131340 1.139806 1.147397 1.160426 1.161415 1.179791 1.188063 1.204215 1.220624 1.245873 1.247864 1.255886 1.293585 1.303353 1.314031 1.333702 1.343462 1.382604 1.396322 1.430021 1.440121 1.476900 1.482999 1.505558 1.542656 1.609681 1.696914 1.800541 22.323201 22.350112 22.374305 22.477051 22.536803 22.546100 22.549666 22.560622 22.565377 22.595574 22.606560 22.638296 22.642252 22.666378 22.671235 22.682214 22.685575 22.689294 22.709801 22.719681 22.784420 22.789736 31.479232 31.588679 41.548100 41.554047 29.116121 29.117802 22.046271 22.048531 15.959735 15.959749 15.958279 15.956808 15.956811 15.958803 15.955235 15.954968 15.955996 15.956099 15.955923 15.955954 15.956023 15.954944 15.956041 15.954924 15.954244 15.954370 15.957029 15.958122 15.955323 15.957394 2.400378 2.741330 2.034371 1.703997 1.483522 1.494726 1.442295 1.534509 1.555571 1.490694 1.601407 1.603959 1.573765 1.585628 1.566412 1.512448 1.599528 1.434034 1.439510 1.487786 1.520139 1.463857 1.482141 1.381826 1.282661 1.014678 1.154077 1.170754 1.329348 1.432179 1.293231 1.256022 1.157920 1.287463 1.202361 1.303786 1.196561 1.741091 1.349359 1.326699 1.215742 1.240241 1.261305 1.303407 1.256855 1.284556 1.424298 1.359105 1.322338 1.242033 1.031604 1.078899 1.660316 1.416130 1.385929 1.407529 1.376971 1.378122 1.469121 1.307238 1.487317 2.266620 1.135657 1.132503 1.706327 1.894363 1.531942 1.609808 1.739037 1.395507 1.340970 1.372414 1.425135 2.388099 1.905979 1.367406 1.439817 1.190983 1.389763 1.130800 1.394091 1.446215 1.367691 1.160102 1.303970 1.396791 1.208109 1.288834 1.204898 1.166922 1.172353 1.251331 1.150148 1.158095 1.236056 1.326164 1.356903 1.307887 1.221624 1.177486 1.420051 1.195133 1.387905 1.412520 1.307977 1.426838 1.316502 1.331781 1.462414 1.467864 1.467248 1.592603 1.234210 1.346250 1.384174 1.263204 1.478677 1.187313 1.411918 1.390443 1.364451 1.598824 1.352621 1.360236 1.316542 1.723679 1.305530 1.442481 1.522986 1.400247 1.347797 1.541341 1.321027 1.506385 1.799012 1.723028 1.700416 1.781427 1.896073 1.792912 1.795715 1.649440 1.854479 2.250523 1.860762 1.793481 1.752642 1.859638 1.540287 1.748136 1.842582 1.561193 1.640281 1.785787 1.722243 1.734574 1.923407 1.995555 1.943209 1.816124 1.723818 2.141911 2.112941 2.115652 2.135017 2.248757 2.101628 2.002919 1.931005 2.327306 2.219802 2.099340 2.154828 2.077497 2.376452 2.528519 1.977598 2.005949 2.026219 2.151442 2.127141 2.134960 2.434997 2.128634 2.264706 2.459223 2.469575 2.361098 2.626226 2.161226 2.611465 1.998355 2.424677 2.066337 1.734738 2.034483 2.168563 2.620033 2.767705 2.191569 2.271827 2.515445 2.344232 2.329854 2.641629 2.661121 2.803698 2.763246 2.832467 2.803350 2.863998 2.865459 2.902952 2.873593 2.912288 2.922158 2.802563 2.865095 2.815778 2.849657 2.897621 2.875331 2.962368 2.918741 2.978052 2.926667 2.960934 2.895317 2.871352 2.689610 2.838051 2.849247 2.804073 2.703536 2.647679 2.741503 2.694750 2.661363 2.670958 2.754164 2.724402 2.650358 2.731297 2.688438 2.759565 2.739830 2.797043 2.747500 3.045962 2.801464 2.885099 2.894834 3.026209 2.820389 3.189503 3.289105 3.030096 3.074633 3.015722 2.952517 3.006164 4.018251 5.085764 5.141250 57.407065 57.407104 57.394691 57.419786 57.406908 57.402972 57.403958 57.406360 57.405809 57.410170 57.404330 57.402866 57.402249 57.374120 57.383396 57.392888 57.386159 57.394372 57.394139 57.396493 57.381069 57.382473 80.073872 80.070765 105.844221 105.846969 1.107857661376D+03 PT11797.700S 2018-03-25T12:14:29.000+02:00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S|49 H 1S|2S|50 H 1S|2S|51 H 1S|2S|52 H 1S|2S|53 H 1S|2S|54 H 1S|2S 1.13231 0.85937 0.94182 0.89697 1.18344 1.16816 1.09629 0.39312 0.36616 0.27447 1.13243 0.85927 0.96925 0.83228 1.14280 1.12494 1.15353 0.37971 0.35688 0.30861 1.15949 0.83071 0.82856 0.83241 0.89248 0.88542 1.20432 0.05088 0.04961 0.43261 1.15917 0.83119 0.82511 0.71501 1.11005 1.02890 0.96313 0.36977 0.24388 0.13411 1.17437 0.81404 0.72645 0.58984 0.81450 0.90316 0.86606 -0.00922 0.08608 0.01612 1.17425 0.81408 0.72174 0.65255 0.86867 0.89299 0.91869 0.10687 0.15642 0.22134 1.17425 0.81418 0.72139 0.63140 0.88056 0.91041 0.88419 0.10216 0.20081 0.11162 1.17447 0.81398 0.74351 0.59994 0.81249 0.79826 0.92614 0.05288 0.06099 0.04392 1.17427 0.81423 0.72114 0.63374 0.87181 0.89412 0.90110 0.09892 0.14908 0.16267 1.17426 0.81418 0.72377 0.63578 0.92471 0.89414 0.85450 0.19640 0.17341 0.05295 1.17429 0.81405 0.72598 0.71336 0.92929 0.80470 0.91322 0.18420 0.05175 0.21981 1.17429 0.81405 0.72574 0.71489 0.84715 0.88167 0.92027 0.09070 0.16036 0.19999 1.17438 0.81391 0.75893 0.37690 0.81521 0.85779 0.92246 0.07418 -0.01004 -0.25984 1.17438 0.81388 0.75727 0.38462 0.91425 0.76683 0.91537 -0.17987 0.20703 -0.23710 1.17446 0.81432 0.80182 0.11578 0.82070 0.84762 0.83101 0.10218 0.07928 0.10412 1.17436 0.81402 0.75194 0.53855 0.82629 0.86578 0.93898 0.18670 0.14460 0.23164 1.17435 0.81397 0.75336 0.53432 0.94716 0.76406 0.91878 0.16083 0.22362 0.07239 1.17435 0.81397 0.75305 0.54015 0.82742 0.87495 0.92661 0.17895 0.15028 0.10766 1.17436 0.81401 0.75111 0.54446 0.92211 0.77270 0.93712 0.08532 0.24886 0.23766 1.17439 0.81412 0.75547 0.50685 0.82586 0.86860 0.92745 0.18537 0.16401 0.00413 1.17438 0.81410 0.75520 0.51361 0.92021 0.76168 0.94079 -0.05338 0.24220 0.16476 1.17438 0.81410 0.75463 0.51630 0.82108 0.85920 0.94255 0.14229 0.06338 0.15645 1.17439 0.81411 0.75567 0.50688 0.93712 0.76299 0.92143 0.14103 0.23417 -0.02341 1.17438 0.81415 0.75455 0.52234 0.83132 0.87051 0.92085 0.20400 0.16155 0.00045 1.17439 0.81414 0.75500 0.52341 0.93208 0.76802 0.92187 0.08531 0.24070 0.03647 1.17425 0.81444 0.73112 0.70041 0.94556 0.92245 0.81698 0.20615 0.19131 0.12192 0.50777 0.25164 0.50688 0.22494 0.51438 0.27975 0.51734 0.27890 0.51779 0.27283 0.51210 0.24078 0.51559 0.28502 0.51174 0.27110 0.51113 0.26968 0.51294 0.28751 0.50701 0.25075 0.51612 0.28526 0.51073 0.27449 0.51612 0.27910 0.52088 0.24076 0.51531 0.23058 0.51538 0.22652 0.52099 0.23864 0.49419 0.19225 0.52028 0.25256 0.51991 0.25044 0.51998 0.25108 0.52012 0.25239 0.52034 0.24932 0.51992 0.24935 0.51283 0.25954 0.51337 0.25840 0.50369 0.23011 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 O O N N C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.312127 -0.259693 -0.166486 -0.380330 0.018580 -0.527591 -0.430987 -0.026588 -0.421086 -0.444109 -0.530663 -0.529111 0.476122 0.483346 0.308712 -0.472873 -0.362838 -0.347412 -0.487697 -0.226241 -0.233557 -0.244364 -0.224393 -0.254110 -0.251382 -0.624596 0.240588 0.268177 0.205864 0.203756 0.209377 0.247112 0.199389 0.217163 0.219192 0.199548 0.242235 0.198622 0.214784 0.204780 0.238364 0.254113 0.258106 0.240369 0.313560 0.227157 0.229647 0.228942 0.227487 0.230344 0.230731 0.227639 0.228225 0.266201 0.00000 -9.95132 -9.92764 -9.92214 -9.91955 -9.91853 -9.90972 -9.90889 -9.90422 -9.90317 -9.90275 -9.90272 -9.90153 -9.90145 -9.90113 -9.90080 -9.89621 -9.89605 -9.89465 -9.89093 -9.88823 -9.88822 -0.99180 -0.91229 -0.84472 -0.83956 -0.77293 -0.76941 -0.74573 -0.69735 -0.68657 -0.67452 -0.66928 -0.66839 -0.65938 -0.63962 -0.61931 -0.58498 -0.55787 -0.54400 -0.54100 -0.53634 -0.53229 -0.52334 -0.51092 -0.49883 -0.46392 -0.45960 -0.45069 -0.44028 -0.42403 -0.41912 -0.41147 -0.41030 -0.40831 -0.39871 -0.39316 -0.39245 -0.39162 -0.37965 -0.37428 -0.36981 -0.36697 -0.36502 -0.35586 -0.35015 -0.34843 -0.34568 -0.34336 -0.34001 -0.33451 -0.33234 -0.31586 -0.30813 -0.30523 -0.29830 -0.29611 -0.29423 -0.29197 -0.28976 -0.27772 -0.27546 -0.26261 -0.23466 -0.22268 -0.22130 -0.21904 -0.21836 -0.21137 -0.21124 -0.16142 -0.03809 -0.03627 -0.03256 -0.02992 0.00467 0.05172 0.07299 0.08409 0.08603 0.08688 0.09019 0.09314 0.09782 0.10098 0.10257 0.11067 0.11524 0.12064 0.12261 0.12470 0.13097 0.13380 0.13500 0.13641 0.13827 0.14375 0.14696 0.15255 0.15959 0.16148 0.16587 0.16755 0.17163 0.17548 0.17993 0.18059 0.18494 0.18824 0.18900 0.19578 0.20091 0.20600 0.21003 0.21470 0.21749 0.22389 0.22522 0.22941 0.23507 0.23753 0.23954 0.24924 0.25254 0.25533 0.26491 0.26734 0.27693 0.28078 0.28617 0.28911 0.29128 0.29377 0.29728 0.30324 0.31209 0.31421 0.31893 0.32230 0.33448 0.33599 0.33798 0.34490 0.35080 0.35420 0.36072 0.36570 0.36657 0.36829 0.37328 0.37746 0.37938 0.38761 0.38926 0.39433 0.40631 0.40807 0.40949 0.41554 0.41668 0.42096 0.42507 0.43249 0.43597 0.43833 0.44131 0.44613 0.44929 0.45173 0.45711 0.47018 0.47362 0.48215 0.48926 0.50039 0.50139 0.50822 0.51951 0.52585 0.52774 0.53890 0.54553 0.55787 0.57046 0.58296 0.60018 0.60380 0.61097 0.61897 0.62088 0.62541 0.63277 0.64008 0.64575 0.65131 0.66993 0.68468 0.69426 0.71267 0.71892 0.72463 0.74809 0.75054 0.76983 0.78179 0.80414 0.80863 0.83497 0.84904 0.86014 0.88068 0.88876 0.89512 0.90226 0.91216 0.91545 0.92353 0.92548 0.93840 0.94806 0.95257 0.96425 0.97376 0.98352 0.99617 1.00887 1.01998 1.02797 1.02990 1.04668 1.05107 1.05941 1.07578 1.08648 1.08859 1.09632 1.10847 1.12104 1.13134 1.13981 1.14740 1.16043 1.16141 1.17979 1.18806 1.20421 1.22062 1.24587 1.24786 1.25589 1.29359 1.30335 1.31403 1.33370 1.34346 1.38260 1.39632 1.43002 1.44012 1.47690 1.48300 1.50556 1.54266 1.60968 1.69691 1.80054 22.32320 22.35011 22.37430 22.47705 22.53680 22.54610 22.54967 22.56062 22.56538 22.59557 22.60656 22.63830 22.64225 22.66638 22.67123 22.68221 22.68557 22.68929 22.70980 22.71968 22.78442 22.78974 31.47923 31.58868 41.54810 41.55405 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 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1.17439 0.81399 0.75251 0.55176 0.94423 0.76110 0.90703 0.15729 0.22485 0.07166 1.17438 0.81398 0.75205 0.55661 0.81019 0.89972 0.90331 0.16906 0.16115 0.11007 1.17439 0.81404 0.75036 0.56028 0.91523 0.77006 0.92699 0.07488 0.25223 0.22956 1.17442 0.81415 0.75514 0.52089 0.80909 0.88733 0.90612 0.17532 0.16166 0.01816 1.17442 0.81413 0.75505 0.52518 0.91302 0.75966 0.93059 -0.04993 0.24664 0.16061 1.17442 0.81412 0.75453 0.52733 0.80885 0.87333 0.92129 0.17782 0.02528 0.15987 1.17442 0.81415 0.75530 0.51966 0.93208 0.76089 0.90957 0.13557 0.23461 -0.01587 1.17442 0.81417 0.75424 0.53493 0.81818 0.88385 0.90104 0.22017 0.12737 0.02390 1.17442 0.81417 0.75490 0.53580 0.92671 0.76420 0.91099 0.08148 0.24159 0.04228 1.17424 0.81445 0.73146 0.69838 0.93068 0.94525 0.81476 0.18883 0.19635 0.11543 0.51537 0.24707 0.51081 0.23377 0.51318 0.28703 0.51545 0.28148 0.51557 0.28573 0.51385 0.23395 0.51469 0.28885 0.51248 0.27012 0.51255 0.26938 0.51166 0.29347 0.51049 0.24161 0.51334 0.29127 0.51430 0.26563 0.51398 0.28687 0.51636 0.25317 0.51305 0.24019 0.51259 0.23702 0.51646 0.25198 0.49077 0.18371 0.51645 0.26004 0.51626 0.25867 0.51613 0.26247 0.51638 0.25990 0.51629 0.25760 0.51605 0.25732 0.51165 0.26162 0.51146 0.26155 0.50466 0.22556 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 O O N N C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.334255 -0.301177 -0.174197 -0.378425 0.027684 -0.516077 -0.431918 -0.011055 -0.412583 -0.435093 -0.508074 -0.508007 0.455055 0.460573 0.326169 -0.454421 -0.358801 -0.350526 -0.468019 -0.222277 -0.229373 -0.236846 -0.220380 -0.252273 -0.246543 -0.609830 0.237557 0.255418 0.199791 0.203071 0.198702 0.252201 0.196459 0.217400 0.218070 0.194870 0.247895 0.195397 0.220065 0.199148 0.230468 0.246758 0.250389 0.231557 0.325526 0.223506 0.225072 0.221403 0.223717 0.226109 0.226627 0.226723 0.226997 0.269774 0.00000 -2.77251425e-01 5.89296044e-01 9.34346075e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.7047 1.4978 2.3749 2.8948 -144.4110 -154.2253 -149.2481 -12.1640 0.6492 -9.0597 4.8838 -4.9305 0.0467 -12.1640 0.6492 -9.0597 -1.9744 2.7934 -6.9818 -37.8715 45.8623 -13.6521 16.7357 26.4733 27.7244 24.5740 -7625.5473 -3641.9108 -2169.5903 -104.2996 1.8298 -39.1501 253.3163 -95.9979 201.7365 -2131.8211 -1664.5768 -997.2649 -60.3434 -21.6581 -45.9791 0 -1113.6226692 6.772E-9 1.647E-5 3.6309872,-3.6656978,0.0347106,-9.0436437,0.4826319,-6.7356752 C01 [X(C22H28N2O2)] -0.2772514 0.589296 0.9343461 @ -0.000006184 0.000019040 -0.000059168 -0.000021293 0.000072034 0.000061945 -0.000020430 -0.000011009 0.000002814 0.000032634 0.000044315 0.000008865 0.000021569 0.000021791 -0.000008421 -0.000007835 -0.000013999 0.000006425 -0.000035726 -0.000020000 0.000014651 -0.000004699 0.000018952 0.000011861 0.000024535 0.000004061 -0.000007978 0.000003652 0.000005793 -0.000025573 -0.000001454 -0.000004367 -0.000010736 -0.000005504 0.000004514 -0.000000799 0.000007032 0.000013926 0.000013036 0.000005899 -0.000002798 -0.000002628 0.000030769 -0.000128191 -0.000008010 0.000010419 -0.000015153 0.000014884 -0.000014431 -0.000005641 0.000010615 -0.000001402 -0.000009092 -0.000003544 -0.000005445 -0.000000137 0.000013382 -0.000002296 0.000003482 -0.000003078 -0.000002811 0.000002398 -0.000008548 0.000000971 -0.000003040 -0.000006364 0.000006409 0.000002399 0.000000131 0.000000467 0.000004838 0.000009804 0.000005979 0.000001703 0.000002406 0.000006089 -0.000002345 0.000001645 0.000005959 -0.000008298 -0.000002570 -0.000001514 0.000000213 -0.000007828 0.000004867 0.000002428 -0.000008990 0.000001724 -0.000001437 0.000000550 0.000001856 -0.000001628 -0.000007427 0.000005782 -0.000009505 -0.000005610 -0.000005558 -0.000005002 -0.000000965 -0.000003105 -0.000000656 0.000000345 -0.000004186 -0.000004353 -0.000005921 -0.000007477 -0.000006969 -0.000004625 -0.000006049 0.000005003 0.000004384 0.000002080 -0.000000804 0.000009395 -0.000001082 0.000000315 -0.000004564 0.000002085 -0.000004014 0.000005485 -0.000002901 -0.000001475 0.000006344 -0.000000969 0.000005282 -0.000007168 0.000006268 0.000001580 -0.000002215 0.000000079 -0.000002515 0.000001865 -0.000017591 0.000003314 -0.000006361 -0.000000921 0.000001935 0.000008206 0.000002036 0.000004708 -0.000000570 0.000001061 0.000004538 0.000002467 0.000002761 -0.000002224 0.000003310 -0.000000513 0.000003292 0.000003614 0.000002296 0.000002877 0.000000081 -0.000007938 0.000000571 -0.000007250 -0.000001417 0.000001179 0.000005712 -0.000004542 0.000008170 -0.000007312 324.24759999999975 AuxInfo=1/0/N:26,24,25,20,22,21,23,9,16,18,17,19,7,10,6,11,12,13,14,5,8,15,4,3,2,1/E:(2,3)(4,5,6,7)(9,10,11,12)(16,17)(18,19)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,9.3,10.3,11.3,12.3,18.3,19.3,22.3,25.1/rA:54OO1NNCCCCCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s5;s5;s1s6;s7;s8s9;s3;s3;s11;s12;s1s2s4;s13;s14;s13;s14;s16;s17;s18;s19;s20s22;s21s23;s4;s5;s6;s6;s7;s7;s8;s9;s9;s10;s10;s11;s11;s12;s12;s16;s17;s18;s19;s4;s20;s21;s22;s23;s24;s25;s26;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2032 CBGUSER 000278480 EM64L-G09RevD.01 25-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 156 C1[X(C22H28N2O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 324.24759999999975 0 1 AuxInfo=1/0/N:26,24,25,20,22,21,23,9,16,18,17,19,7,10,6,11,12,13,14,5,8,15,4,3,2,1/E:(2,3)(4,5,6,7)(9,10,11,12)(16,17)(18,19)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,9.3,10.3,11.3,12.3,18.3,19.3,22.3,25.1/rA:54OO1NNCCCCCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s5;s5;s1s6;s7;s8s9;s3;s3;s11;s12;s1s2s4;s13;s14;s13;s14;s16;s17;s18;s19;s20s22;s21s23;s4;s5;s6;s6;s7;s7;s8;s9;s9;s10;s10;s11;s11;s12;s12;s16;s17;s18;s19;s4;s20;s21;s22;s23;s24;s25;s26;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-6898.inp" -scrdir="/scratch/" chk=000278480-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 000278480 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000487 0.000080 0.084219 0.023633 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -1.489714e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2337.1431399902 316 736 316 95 95 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 54 54 54 1.00e+00 60 F C22H28N2O2 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 0 324.24759999999975 AuxInfo=1/0/N:26,24,25,20,22,21,23,9,16,18,17,19,7,10,6,11,12,13,14,5,8,15,4,3,2,1/E:(2,3)(4,5,6,7)(9,10,11,12)(16,17)(18,19)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,9.3,10.3,11.3,12.3,18.3,19.3,22.3,25.1/rA:54OO1NNCCCCCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s5;s5;s1s6;s7;s8s9;s3;s3;s11;s12;s1s2s4;s13;s14;s13;s14;s16;s17;s18;s19;s20s22;s21s23;s4;s5;s6;s6;s7;s7;s8;s9;s9;s10;s10;s11;s11;s12;s12;s16;s17;s18;s19;s4;s20;s21;s22;s23;s24;s25;s26;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2431756 0.1313715 0.1117588 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 22578 NPrTT= 114156 LenC2= 19472 LenP2D= 59289. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 316 RedAO= T EigKep= 9.68D-04 NBF= 316 NBsUse= 316 1.00D-06 EigRej= -1.00D+00 NBFU= 316 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 305 306 306 307 308 MxSgAt= 54 MxSgA2= 54. 1 Closed 1 0 1 -1113.15213641888 -1113.17654128440 -0.024404865519 -1113.46050316145 -0.283961877048 -1112.31436312156 1.146140039893 -1113.50938916280 -1.195026041240 -1113.62068153219 -0.111292369392 -1113.62244441480 -0.001762882611 -1113.62266477892 -0.000220364123 -1113.62269301098 -0.000028232063 -1113.62259971292 0.000093298068 -1113.62260900588 -0.000009292967 -1113.62260293616 0.000006069728 -1113.62261137539 -0.000008439231 -1113.62261162267 -0.000000247287 -1113.62261162812 -0.000000005443 -1113.62261162820 -0.000000000080 -1113.62261162830 -0.000000000108 -1113.62261163 17 1.107858019504e+03 -7.266375096721e+03 2.707751325599e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 322546 IEndB= 322546 NGot= 939524096 MDV= 939318363 LenX= 939318363 LenY= 939218066 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 54. Will process 55 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=1111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523236 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 750000000 NMat= 165 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 165 NMatS0= 165 NMatT0= 0 NMatD0= 165 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 165 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 162 vectors produced by pass 0 Test12= 2.10D-14 1.00D-09 XBig12= 3.79D+02 5.93D+00. AX will form 162 AO Fock derivatives at one time. 162 vectors produced by pass 1 Test12= 2.10D-14 1.00D-09 XBig12= 1.13D+02 2.07D+00. 162 vectors produced by pass 2 Test12= 2.10D-14 1.00D-09 XBig12= 4.47D-01 6.40D-02. 162 vectors produced by pass 3 Test12= 2.10D-14 1.00D-09 XBig12= 1.07D-04 7.53D-04. 89 vectors produced by pass 4 Test12= 2.10D-14 1.00D-09 XBig12= 1.75D-08 1.25D-05. 4 vectors produced by pass 5 Test12= 2.10D-14 1.00D-09 XBig12= 1.89D-12 1.41D-07. 3 vectors produced by pass 6 Test12= 2.10D-14 1.00D-09 XBig12= 1.20D-15 1.92D-09. InvSVY: IOpt=1 It= 1 EMax= 4.62D-14 Solved reduced A of dimension 744 with 165 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 246.15 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 273.809 29.571 232.427 -0.954 17.158 232.202 430.837 69.749 386.680 8.594 31.420 470.174 (Enter /mnt/data/applications/G09/g09/l716.exe) PT11404S 2018-03-25T13:02:15.000+02:00 -18.78483 -18.73401 -14.02450 -13.98730 -10.03386 -9.95132 -9.92764 -9.92214 -9.91955 -9.91852 -9.90971 -9.90888 -9.90421 -9.90316 -9.90274 -9.90271 -9.90152 -9.90143 -9.90112 -9.90079 -9.89620 -9.89603 -9.89465 -9.89092 -9.88823 -9.88821 -0.99180 -0.91229 -0.84472 -0.83955 -0.77292 -0.76940 -0.74572 -0.69735 -0.68657 -0.67451 -0.66928 -0.66839 -0.65938 -0.63962 -0.61930 -0.58498 -0.55787 -0.54400 -0.54099 -0.53634 -0.53229 -0.52334 -0.51093 -0.49882 -0.46391 -0.45959 -0.45069 -0.44028 -0.42402 -0.41912 -0.41146 -0.41030 -0.40830 -0.39871 -0.39316 -0.39245 -0.39162 -0.37965 -0.37428 -0.36981 -0.36696 -0.36502 -0.35586 -0.35015 -0.34843 -0.34568 -0.34336 -0.34001 -0.33451 -0.33234 -0.31584 -0.30813 -0.30523 -0.29830 -0.29610 -0.29422 -0.29196 -0.28976 -0.27772 -0.27546 -0.26261 -0.23467 -0.22267 -0.22130 -0.21904 -0.21835 -0.21137 -0.21124 -0.16141 -0.03809 -0.03626 -0.03256 -0.02992 0.00466 0.05171 0.07298 0.08409 0.08604 0.08689 0.09019 0.09315 0.09783 0.10099 0.10256 0.11069 0.11524 0.12063 0.12261 0.12470 0.13097 0.13380 0.13499 0.13641 0.13828 0.14375 0.14696 0.15255 0.15958 0.16149 0.16587 0.16756 0.17163 0.17549 0.17992 0.18058 0.18494 0.18824 0.18901 0.19578 0.20091 0.20600 0.21003 0.21469 0.21750 0.22389 0.22522 0.22941 0.23507 0.23753 0.23954 0.24925 0.25254 0.25534 0.26491 0.26735 0.27694 0.28080 0.28617 0.28913 0.29129 0.29387 0.29730 0.30324 0.31210 0.31422 0.31894 0.32231 0.33444 0.33601 0.33798 0.34493 0.35081 0.35419 0.36075 0.36570 0.36656 0.36828 0.37328 0.37745 0.37944 0.38762 0.38929 0.39431 0.40631 0.40817 0.40947 0.41552 0.41670 0.42100 0.42512 0.43251 0.43596 0.43832 0.44132 0.44613 0.44929 0.45171 0.45714 0.47019 0.47363 0.48217 0.48928 0.50041 0.50141 0.50822 0.51952 0.52586 0.52775 0.53889 0.54554 0.55787 0.57045 0.58296 0.60019 0.60380 0.61098 0.61896 0.62091 0.62541 0.63278 0.64011 0.64575 0.65130 0.66993 0.68466 0.69430 0.71267 0.71893 0.72463 0.74809 0.75053 0.76983 0.78181 0.80414 0.80864 0.83498 0.84903 0.86016 0.88070 0.88877 0.89513 0.90228 0.91217 0.91546 0.92354 0.92550 0.93843 0.94808 0.95258 0.96427 0.97377 0.98353 0.99618 1.00888 1.01999 1.02798 1.02992 1.04667 1.05108 1.05940 1.07577 1.08648 1.08859 1.09635 1.10848 1.12106 1.13135 1.13982 1.14741 1.16044 1.16142 1.17979 1.18807 1.20422 1.22063 1.24587 1.24786 1.25590 1.29359 1.30336 1.31404 1.33371 1.34347 1.38262 1.39631 1.43005 1.44013 1.47693 1.48303 1.50555 1.54268 1.60969 1.69688 1.80053 22.32321 22.35012 22.37430 22.47705 22.53681 22.54610 22.54967 22.56063 22.56539 22.59557 22.60657 22.63830 22.64226 22.66638 22.67124 22.68222 22.68558 22.68930 22.70981 22.71969 22.78443 22.78975 31.47922 31.58869 41.54808 41.55404 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 O O N N C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.334200 -0.301185 -0.174149 -0.378398 0.027869 -0.516349 -0.431925 -0.010852 -0.412541 -0.435153 -0.508246 -0.508061 0.455188 0.460726 0.326103 -0.454308 -0.358939 -0.350566 -0.468108 -0.222370 -0.229355 -0.236741 -0.220410 -0.252302 -0.246546 -0.609878 0.237535 0.255490 0.199813 0.203067 0.198706 0.252163 0.196446 0.217396 0.218067 0.194873 0.247886 0.195448 0.220065 0.199157 0.230428 0.246776 0.250363 0.231568 0.325515 0.223536 0.225073 0.221320 0.223726 0.226121 0.226633 0.226723 0.227024 0.269775 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 O O N N C C C C C C C C C C C C C C C C C C C C C C -0.334200 -0.301185 -0.174149 -0.052882 0.265405 -0.061046 -0.030152 0.241312 0.001301 -0.022214 -0.064911 -0.088839 0.455188 0.460726 0.326103 -0.223881 -0.112163 -0.100203 -0.236540 0.001166 -0.004282 -0.015421 0.003317 -0.026181 -0.019913 0.113643 0.00000 2.54310945e-01 2.83141720e-01 -1.07317420e+00 2.73809171e+02 2.95712363e+01 2.32427142e+02 -9.54263153e-01 1.71578449e+01 2.32201552e+02 -10.9282 -7.9558 -5.9620 -0.0007 0.0001 0.0005 10.2234 17.2855 19.9751 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 8.8557 16.9808 19.9468 24.3652 27.0493 35.3868 42.1848 53.1131 95.6448 109.1439 114.4898 125.3950 140.8721 176.3618 180.8742 183.2853 196.4782 215.8284 236.6579 281.4913 294.3844 313.4620 331.4513 370.2900 388.2541 404.3493 405.0305 410.4586 451.4834 463.9416 468.4022 482.0186 492.5284 518.9768 564.0639 603.4866 610.0978 616.4914 618.3262 641.5103 695.9937 699.5797 703.8366 705.4024 738.0784 749.6143 771.9760 805.2730 807.1338 815.6108 843.6376 855.4637 859.4407 865.9964 883.1657 896.0574 899.3190 912.6320 913.4443 936.7016 967.3288 978.6019 981.6624 982.5767 989.3889 991.1251 995.1786 997.4897 1004.0509 1025.3536 1025.3926 1042.8888 1070.2940 1070.5458 1073.9964 1079.2048 1096.5519 1102.8907 1125.8780 1130.5144 1135.0517 1144.8966 1158.2163 1167.6380 1169.5518 1177.9474 1180.3856 1194.7209 1203.6113 1208.5362 1212.2742 1236.0358 1242.4214 1247.7606 1256.5590 1293.5646 1306.8850 1311.6352 1315.0453 1319.0582 1330.7322 1344.2009 1349.7158 1353.2449 1357.9925 1361.6076 1383.0719 1388.3545 1391.3466 1426.7648 1438.4197 1441.3776 1447.9484 1454.2030 1461.2006 1463.6241 1466.9692 1467.9961 1470.7841 1482.0909 1483.0930 1484.0211 1516.7969 1592.4674 1594.1855 1613.3320 1613.9393 1668.4594 2856.6619 2865.0544 2962.4637 2975.0165 2976.2579 2981.0283 2986.5836 2992.6734 3005.5709 3010.0850 3026.9293 3035.6260 3043.9204 3051.4048 3054.4752 3063.5671 3109.8262 3110.5239 3111.2972 3119.2844 3122.8513 3133.8434 3135.4506 3146.4678 3147.5255 3159.2779 3161.4643 3577.3866 3.8683 4.7336 4.7602 4.6549 4.5676 4.4208 4.4259 4.8760 3.2881 2.5789 1.2733 3.8335 3.4319 3.9801 3.9215 4.2925 4.1651 3.7095 2.4146 3.8176 2.4553 2.3954 2.4068 3.0701 3.7186 2.8372 2.8226 2.6869 2.8314 2.4576 3.5857 3.0977 3.5075 3.8375 1.1252 5.0947 4.9589 6.3667 6.0891 4.1880 4.6584 5.0215 2.2733 2.1650 1.6422 1.5424 2.2139 2.8597 3.0720 3.7762 2.8330 1.2547 1.2516 2.1599 2.2513 1.8560 2.9378 1.3735 1.3915 3.2540 2.0968 1.4033 1.5664 1.6240 5.5606 4.8861 1.5579 1.4635 1.8776 2.1160 2.1415 1.5394 1.5657 1.5715 1.6487 1.5884 3.0729 3.7397 1.2836 2.4973 2.2172 1.7252 1.5036 1.0661 1.0611 1.1128 1.1155 1.7695 2.0938 2.3885 2.6457 1.2321 1.3152 1.3225 1.3539 1.5932 1.3479 1.5053 1.3411 1.3392 1.3066 1.4785 1.5109 1.3700 1.4691 1.8715 2.2801 2.0692 3.3420 1.1682 2.1114 2.1098 1.0885 1.0919 1.2653 1.1201 1.1433 1.2059 1.1326 2.0786 1.8592 1.0470 1.4313 6.1586 6.1315 6.1598 6.1380 8.8048 1.0713 1.0709 1.0601 1.0358 1.0647 1.0630 1.0634 1.0854 1.0830 1.0853 1.0974 1.0884 1.0978 1.1024 1.1011 1.0970 1.0979 1.0865 1.0870 1.0865 1.0860 1.0919 1.0913 1.0952 1.0949 1.1010 1.1013 1.0772 0.0002 0.0008 0.0011 0.0016 0.0020 0.0033 0.0046 0.0081 0.0177 0.0181 0.0098 0.0355 0.0401 0.0729 0.0756 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