Gaussian 09 GINC-KIMIK2023 CBGUSER 000058868 EM64L-G09RevD.01 28-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 314.2295999999998 0 1 AuxInfo=1/0/N:11,25,22,23,24,20,21,18,19,16,17,6,7,8,9,13,15,14,5,12,10,4,3,2,1/E:(4,5)(6,7)(8,9)(10,11)(12,13)(14,15)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,17.3,18.3,20.3,23.1/rA:50OOO1NCCCCCCCC3CC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s1;s5;s5;s4s6;s4s7;s2;s4;s1s3s10;s10;s10;s13;s14;s14;s15;s15;s16;s17;s20s21;s18;s19;s23s24;s5;s6;s6;s7;s7;s8;s8;s9;s9;s11;s11;s11;s13;s13;s2;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-24240.inp" -scrdir="/scratch/" chk=000058868.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000058868 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 16 16 16 14 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 15.9949146 15.9949146 15.9949146 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 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 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 1 2 2 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 10 10 10 11 11 11 13 13 13 14 14 15 15 16 16 17 17 18 18 19 19 20 20 21 21 22 23 23 24 24 25 5 12 10 40 12 8 9 11 6 7 26 8 27 28 9 29 30 31 32 33 34 12 13 14 35 36 37 15 38 39 16 17 18 19 20 41 21 42 23 43 24 44 22 45 22 46 47 25 48 25 49 50 1.4219 1.3697 1.4357 0.9707 1.226 1.47 1.47 1.4627 1.5255 1.526 1.0981 1.5282 1.0948 1.0972 1.5282 1.0984 1.0966 1.0968 1.0981 1.098 1.0967 1.5344 1.5523 1.5277 1.0957 1.0957 1.096 1.5146 1.0994 1.0985 1.3772 1.377 1.3835 1.3835 1.3948 1.0851 1.3948 1.0826 1.3949 1.0859 1.3949 1.086 1.3947 1.0861 1.395 1.0862 1.0861 1.3948 1.086 1.3949 1.0861 1.0861 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 10 8 8 9 1 1 1 6 6 7 5 5 5 8 8 27 5 5 5 9 9 29 4 4 4 6 6 31 4 4 4 7 7 33 2 2 2 12 12 13 4 4 4 35 35 36 1 1 3 10 10 10 15 15 38 10 10 16 13 13 18 14 14 20 14 14 21 15 15 23 15 15 24 16 16 22 17 17 22 20 20 21 18 18 25 19 19 25 23 23 24 1 2 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 13 13 13 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 12 40 9 11 11 6 7 26 7 26 26 8 27 28 27 28 28 9 29 30 29 30 30 6 31 32 31 32 32 7 33 34 33 34 34 12 13 14 13 14 14 35 36 37 36 37 37 3 10 10 15 38 39 38 39 39 16 17 17 18 19 19 20 41 41 21 42 42 23 43 43 24 44 44 22 45 45 22 46 46 21 47 47 25 48 48 25 49 49 24 50 50 116.1251 109.9189 111.2538 110.4778 110.4691 108.9987 110.0043 108.9299 110.2484 110.1579 108.4843 111.3335 111.8759 109.6458 108.4637 109.1511 106.2093 111.3067 109.7276 109.6997 110.1004 110.1908 105.6617 111.0746 109.7014 110.8817 108.1566 109.6145 107.299 111.0739 110.867 109.7719 109.5958 108.1358 107.2829 103.3569 107.0694 110.2326 110.951 109.7934 114.7914 110.5587 110.562 112.2075 106.602 108.3588 108.3539 124.5515 111.2979 124.141 114.778 109.8796 110.8869 107.4217 107.0727 106.4031 118.699 118.7028 122.5982 119.1799 119.174 121.6461 118.7052 122.603 118.6888 118.7038 124.4491 116.8472 119.1874 121.5694 119.2414 119.1747 121.4075 119.4179 119.9937 120.0043 120.0017 119.9931 120.0636 119.9433 120.0061 119.9987 119.9952 119.9868 120.0131 120.0 119.9971 120.0122 119.9906 120.0079 119.9987 119.9934 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 12 12 12 5 5 40 40 40 9 9 9 11 11 11 8 8 8 11 11 11 8 8 8 9 9 9 1 1 1 7 7 7 26 26 26 1 1 1 6 6 6 26 26 26 5 5 5 27 27 27 28 28 28 5 5 5 29 29 29 30 30 30 2 2 13 13 14 14 2 2 2 12 12 12 14 14 14 2 2 12 12 13 13 10 10 38 38 39 39 10 10 17 17 10 10 16 16 13 13 19 19 13 13 18 18 14 14 41 41 14 14 42 42 15 15 43 43 15 15 44 44 16 16 45 45 17 17 46 46 18 18 48 48 19 19 49 49 1 1 1 1 1 2 2 2 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 10 10 10 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 14 14 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 23 23 23 23 24 24 24 24 5 5 5 12 12 10 10 10 8 8 8 8 8 8 9 9 9 9 9 9 11 11 11 11 11 11 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 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 23 23 23 23 24 24 24 24 22 22 22 22 22 22 22 22 25 25 25 25 25 25 25 25 6 7 26 3 10 12 13 14 6 31 32 6 31 32 7 33 34 7 33 34 35 36 37 35 36 37 8 27 28 8 27 28 8 27 28 9 29 30 9 29 30 9 29 30 4 31 32 4 31 32 4 31 32 4 33 34 4 33 34 4 33 34 1 3 1 3 1 3 15 38 39 15 38 39 15 38 39 16 17 16 17 16 17 18 19 18 19 18 19 20 41 20 41 21 42 21 42 23 43 23 43 24 44 24 44 22 45 22 45 22 46 22 46 25 48 25 48 25 49 25 49 21 47 21 47 20 47 20 47 24 50 24 50 23 50 23 50 -59.2125 179.7982 61.0116 -29.9922 151.0941 66.8365 -175.9471 -50.4504 -58.9453 -178.4638 63.1992 177.9762 58.4577 -59.8793 58.9675 -63.1424 178.5053 -177.9491 59.941 -58.4113 -59.3302 -177.1446 61.7646 177.1362 59.3218 -61.769 -173.4553 64.9979 -52.5657 -52.6154 -174.1622 68.2742 67.0805 -54.4664 -172.03 172.8588 50.7358 -64.9231 52.6226 -69.5004 174.8407 -68.0815 169.7955 54.1366 55.9607 176.3977 -66.9172 179.4731 -60.0899 56.5952 -65.2183 55.2186 171.9037 -55.9823 66.8636 -176.4924 65.9246 -171.2294 -54.5855 -177.9161 -55.0702 61.5738 -178.6781 2.4029 66.8681 -112.0509 -61.0831 119.9979 -57.2972 63.8721 -178.78 54.8097 175.979 -66.6731 179.9976 -58.8332 58.5148 53.2216 -126.7594 -60.0017 120.0173 174.2076 -5.7735 -90.0164 89.9927 147.4781 -32.5127 33.5252 -146.4657 -179.9736 0.6759 0.0066 -179.3439 179.9801 -0.0052 -0.0002 -179.9854 -179.9827 -0.4771 0.0079 179.5135 179.9943 0.0136 0.0037 -179.977 -0.0065 -179.8076 179.3698 -0.4313 -0.0064 179.9813 179.9799 -0.0323 -0.012 179.8983 -179.5292 0.381 -0.0112 -179.9949 179.9699 -0.0138 0.0001 -179.9375 179.8012 -0.1364 0.0065 179.9441 -179.9813 -0.0437 0.0046 179.9788 -179.9057 0.0686 0.0071 -179.9672 179.9908 0.0166 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 291 300 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 20100 NPrTT= 102075 LenC2= 17365 LenP2D= 53628. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 300 RedAO= T EigKep= 7.48D-04 NBF= 300 NBsUse= 300 1.00D-06 EigRej= -1.00D+00 NBFU= 300 Using GEDIIS/GDIIS optimizer. local minimum Step number 23 out of a maximum of 291 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00118 0.00344 0.00402 0.00571 0.00651 0.00664 0.00855 0.01016 0.01053 0.01278 0.01610 0.01696 0.01846 0.02035 0.02097 0.02156 0.02157 0.02157 0.02158 0.02159 0.02160 0.02179 0.02187 0.02200 0.02225 0.02242 0.02287 0.02292 0.02355 0.02377 0.02507 0.03319 0.04169 0.04231 0.04458 0.04518 0.05105 0.05134 0.05366 0.05589 0.05602 0.05979 0.06112 0.06539 0.06645 0.07071 0.07499 0.07670 0.07737 0.07813 0.08124 0.08743 0.08988 0.09070 0.09265 0.09487 0.09917 0.12234 0.13158 0.13221 0.15207 0.15540 0.15877 0.15965 0.15974 0.15986 0.15998 0.16000 0.16001 0.16002 0.16003 0.16010 0.16018 0.16081 0.16139 0.16999 0.18266 0.18636 0.19743 0.20704 0.21762 0.21990 0.22003 0.22013 0.22037 0.23062 0.23733 0.25382 0.25802 0.26660 0.26985 0.27897 0.28257 0.28573 0.29068 0.29978 0.30454 0.30989 0.32219 0.33673 0.33776 0.33851 0.33881 0.33923 0.33983 0.34016 0.34037 0.34056 0.34073 0.34110 0.34166 0.34185 0.34355 0.34399 0.34597 0.35046 0.35263 0.35268 0.35270 0.35272 0.35277 0.35294 0.35327 0.35480 0.35844 0.36769 0.36843 0.39305 0.42048 0.42384 0.42896 0.43108 0.43651 0.46059 0.46503 0.46529 0.46613 0.47652 0.48222 0.48562 0.49458 0.51361 0.52750 0.88943 RFO step: Lambda=-4.89506611D-08. 1 2 3 0.00263645 0.00000266 0.00000000 0.00000164 0.00000004 0.00000004 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 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 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1.92430 1.90555 1.92232 1.89446 1.93344 1.89566 1.94485 1.90972 1.90894 1.86987 1.93404 1.94529 1.89519 1.90786 1.91020 1.86989 1.85852 1.88582 1.92054 1.95138 1.91961 1.92645 1.91382 1.91423 1.98005 1.88442 1.88436 1.88436 2.17340 1.98393 2.12585 2.00604 1.83223 1.88701 1.93378 1.92284 1.87571 2.08282 2.11946 2.08043 2.10161 2.11279 2.06874 2.10081 2.06624 2.11610 2.10007 2.09414 2.08884 2.11105 2.07986 2.09226 2.10542 2.07495 2.10279 2.10017 2.08808 2.09493 2.10002 2.08840 2.09477 2.08486 2.09973 2.09860 2.09506 2.09344 2.09467 2.10061 2.08988 2.09269 2.08549 2.09876 2.09892 -1.44612 2.72397 0.64299 -0.01788 3.12830 0.18907 2.28796 -1.89077 -1.04220 -3.14008 1.08733 3.01950 0.92162 -1.13416 1.04201 -1.08685 3.14056 -3.01889 1.13542 -0.92035 -1.00035 -3.06682 1.10786 3.06915 1.00269 -1.10582 -3.02428 1.14497 -0.94192 -0.96563 -3.07956 1.11674 1.20443 -0.90950 -2.99639 3.06038 0.97478 -1.10687 0.96572 -1.11988 3.08166 -1.19271 3.00487 0.92323 0.98744 3.07692 -1.16295 3.10545 -1.08826 0.95506 -1.09614 0.99333 3.03665 -0.98896 1.16165 -3.07854 1.09850 -3.03407 -0.99108 -3.10610 -0.95548 1.08751 2.94004 -0.19710 0.88399 -2.25315 -1.26269 1.88335 -1.14139 0.98772 2.98594 0.89824 3.02735 -1.25762 3.04103 -1.11304 0.88518 -0.07417 3.10074 -2.11629 1.05863 2.00563 -1.10264 -1.92068 1.23116 2.28932 -0.84203 0.21600 -2.91534 -3.11324 0.02020 -0.00422 3.12922 3.11318 -0.04647 0.00487 3.12841 -3.13181 0.00400 -0.00021 3.13561 3.13566 -0.01293 0.00413 3.13871 0.00121 3.14033 -3.13198 0.00713 -0.00252 3.13785 -3.12611 0.01426 -0.00337 3.13170 -3.13914 -0.00407 -0.00450 -3.14102 -3.13897 0.00769 0.00119 -3.14090 -3.13792 0.00318 -0.00053 3.14155 -3.14090 0.00119 0.00303 3.13896 -3.13204 0.00389 0.00087 -3.13507 3.13738 0.00145 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000075 0.000009 0.009331 0.002637 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.036100e-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 1 1 2 2 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 10 10 10 11 11 11 13 13 13 14 14 15 15 16 16 17 17 18 18 19 19 20 20 21 21 22 23 23 24 24 25 5 12 10 40 12 8 9 11 6 7 26 8 27 28 9 29 30 31 32 33 34 12 13 14 35 36 37 15 38 39 16 17 18 19 20 41 21 42 23 43 24 44 22 45 22 46 47 25 48 25 49 50 1.5108 1.3724 1.4619 0.9991 1.259 1.4821 1.4815 1.4758 1.5366 1.5311 1.1071 1.5445 1.1043 1.1052 1.5447 1.1052 1.1053 1.1053 1.1231 1.1234 1.1053 1.5514 1.5654 1.5499 1.1046 1.1047 1.1198 1.5212 1.1062 1.1032 1.4154 1.419 1.4191 1.4201 1.4134 1.0934 1.4121 1.0949 1.4136 1.0972 1.4127 1.0945 1.4132 1.096 1.4145 1.096 1.0959 1.4139 1.0963 1.4147 1.0962 1.096 -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 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 5 10 8 8 9 1 1 1 6 6 7 5 5 5 8 8 27 5 5 5 9 9 29 4 4 4 6 6 31 4 4 4 7 7 33 2 2 2 12 12 13 4 4 4 35 35 36 1 1 3 10 10 10 15 15 38 10 10 16 13 13 18 14 14 20 14 14 21 15 15 23 15 15 24 16 16 22 17 17 22 20 20 21 18 18 25 19 19 25 23 23 24 1 2 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 13 13 13 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 12 40 9 11 11 6 7 26 7 26 26 8 27 28 27 28 28 9 29 30 29 30 30 6 31 32 31 32 32 7 33 34 33 34 34 12 13 14 13 14 14 35 36 37 36 37 37 3 10 10 15 38 39 38 39 39 16 17 17 18 19 19 20 41 41 21 42 42 23 43 43 24 44 44 22 45 45 22 46 46 21 47 47 25 48 48 25 49 49 24 50 50 117.205 107.1243 111.5267 112.4506 112.3723 109.966 106.4896 106.983 111.6022 110.2206 111.4041 109.2784 110.3936 109.2331 110.0122 109.1199 108.7804 109.3473 109.3513 110.2592 109.1776 110.1393 108.5438 110.7772 108.6152 111.4278 109.4159 109.3783 107.1374 110.8127 111.4563 108.5902 109.3087 109.446 107.1377 106.4893 108.0588 110.0338 111.7874 109.9909 110.3831 109.6556 109.6752 113.4468 107.9685 107.966 107.9678 124.5296 113.6742 121.7957 114.9265 104.9782 108.1233 110.7989 110.1724 107.4744 119.3302 121.4418 119.201 120.4133 121.0526 118.5318 120.3672 118.3875 121.2436 120.3241 119.9902 119.6776 120.953 119.1677 119.8785 120.6309 118.8901 120.4778 120.3308 119.6389 120.0301 120.3228 119.6561 120.0211 119.4535 120.3056 120.2408 120.0379 119.9455 120.0155 120.3549 119.7421 119.9023 119.4908 120.2496 120.2588 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 12 12 12 5 5 40 40 40 9 9 9 11 11 11 8 8 8 11 11 11 8 8 8 9 9 9 1 1 1 7 7 7 26 26 26 1 1 1 6 6 6 26 26 26 5 5 5 27 27 27 28 28 28 5 5 5 29 29 29 30 30 30 2 2 13 13 14 14 2 2 2 12 12 12 14 14 14 2 2 12 12 13 13 10 10 38 38 39 39 10 10 17 17 10 10 16 16 13 13 19 19 13 13 18 18 14 14 41 41 14 14 42 42 15 15 43 43 15 15 44 44 16 16 45 45 17 17 46 46 18 18 48 48 19 19 49 1 1 1 1 1 2 2 2 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 10 10 10 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 14 14 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 23 23 23 23 24 24 24 5 5 5 12 12 10 10 10 8 8 8 8 8 8 9 9 9 9 9 9 11 11 11 11 11 11 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 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 23 23 23 23 24 24 24 24 22 22 22 22 22 22 22 22 25 25 25 25 25 25 25 6 7 26 3 10 12 13 14 6 31 32 6 31 32 7 33 34 7 33 34 35 36 37 35 36 37 8 27 28 8 27 28 8 27 28 9 29 30 9 29 30 9 29 30 4 31 32 4 31 32 4 31 32 4 33 34 4 33 34 4 33 34 1 3 1 3 1 3 15 38 39 15 38 39 15 38 39 16 17 16 17 16 17 18 19 18 19 18 19 20 41 20 41 21 42 21 42 23 43 23 43 24 44 24 44 22 45 22 45 22 46 22 46 25 48 25 48 25 49 25 49 21 47 21 47 20 47 20 47 24 50 24 50 23 50 23 -82.7721 156.1605 36.9279 -1.054 179.2144 10.7252 130.9673 -108.4469 -59.7168 -179.9136 62.2978 173.0036 52.8068 -64.9818 59.7066 -62.2636 179.9462 -172.9713 65.0584 -52.7318 -57.3396 -175.7384 63.4528 175.8321 57.4333 -63.3755 -173.2703 65.61 -53.9595 -55.3228 -176.4425 63.988 69.0199 -52.0998 -171.6692 175.3421 55.849 -63.4212 55.3273 -64.1659 176.5639 -68.3487 172.1581 52.8879 56.5786 176.2966 -66.6276 177.9297 -62.3523 54.7235 -62.8023 56.9157 173.9915 -56.666 66.5524 -176.3943 62.9343 -173.8473 -56.794 -177.9752 -54.7569 62.2965 168.5329 -11.207 50.7269 -129.0129 -72.2671 107.9931 -65.3667 56.6168 171.113 51.495 173.4785 -72.0253 174.266 -63.7505 50.7457 -4.2533 177.6547 -121.2629 60.645 114.922 -63.17 -109.9588 70.6124 131.2644 -48.1644 12.4647 -166.9642 -178.3801 1.1541 -0.2449 179.2893 178.3789 -2.6555 0.2844 179.2501 -179.453 0.2164 -0.0099 179.6595 179.6703 -0.7282 0.2309 179.8325 0.0696 179.9221 -179.4511 0.4015 -0.1489 179.7789 -179.1177 0.81 -0.1906 179.4383 -179.8577 -0.2288 -0.253 -179.9613 -179.8482 0.4435 0.0688 -179.9582 -179.7832 0.1898 -0.0291 179.9979 -179.9566 0.0704 0.17 179.8504 -179.4586 0.2218 0.0496 -179.6307 179.7574 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 314.2295999999998 AuxInfo=1/0/N:11,25,22,23,24,20,21,18,19,16,17,6,7,8,9,13,15,14,5,12,10,4,3,2,1/E:(4,5)(6,7)(8,9)(10,11)(12,13)(14,15)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,17.3,18.3,20.3,23.1/rA:50OOO1NCCCCCCCC3CC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s1;s5;s5;s4s6;s4s7;s2;s4;s1s3s10;s10;s10;s13;s14;s14;s15;s15;s16;s17;s20s21;s18;s19;s23s24;s5;s6;s6;s7;s7;s8;s8;s9;s9;s11;s11;s11;s13;s13;s2;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.567967 0.000000 2.298711 2.583046 0.000000 4.185716 7.156777 5.351247 0.000000 1.421928 4.653829 2.767461 2.922261 0.000000 2.400241 4.745084 3.076690 2.472190 1.525452 0.000000 2.415573 5.940806 4.244744 2.472269 1.525965 2.503363 0.000000 3.756351 6.213105 4.336685 1.469959 2.521622 1.528206 2.900152 0.000000 3.765727 7.140513 5.205187 1.470035 2.521670 2.899897 1.528239 2.426608 0.000000 2.399399 1.435687 2.443169 6.198916 3.658895 3.953748 4.758985 5.479678 6.068513 0.000000 5.613626 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2.808072 2.190439 3.368856 1.123095 2.754438 6.281070 2.789136 4.763271 7.066864 6.727689 7.088599 7.718792 6.567761 6.772543 7.827374 8.462751 7.427792 8.336223 7.240714 8.231917 7.963082 2.670495 2.489335 3.099705 4.050328 4.171613 1.792903 0.000000 4.185370 7.404744 5.138034 2.162044 2.804480 3.368414 2.189910 2.754571 1.123385 6.505623 2.788405 5.105049 6.718795 7.235531 6.375977 8.491921 6.973051 5.576137 7.226245 9.378583 8.029541 9.178176 5.755560 7.362932 6.686808 2.678486 4.169241 4.047958 3.099901 2.491201 3.753735 2.581803 0.000000 4.606180 8.157543 6.188430 2.112038 3.469150 3.927927 2.178239 3.397183 1.105326 7.020811 2.639604 5.818958 7.018069 7.527363 6.840349 8.864943 6.950270 5.894212 7.920564 9.592855 7.858612 9.148943 6.212849 8.159013 7.386332 3.849442 4.965563 4.149742 2.482625 2.533086 4.211801 3.753342 1.793188 0.000000 6.244640 9.560392 7.208225 2.120124 4.908811 4.081661 4.603384 2.691631 3.408220 8.549148 1.104602 7.192665 9.136806 8.652963 9.317113 9.706284 8.012224 8.757360 10.315769 10.137771 8.530712 9.598137 9.273197 10.754640 10.273014 5.277500 4.770801 4.209303 4.736113 5.524373 2.397690 3.136177 3.800931 3.641555 0.000000 6.227971 9.767775 7.530008 2.120473 4.907579 4.603558 4.081105 3.409784 2.690904 8.664465 1.104736 7.353222 8.953005 8.931656 8.953670 10.142892 8.245187 8.152730 10.007815 10.680396 8.899172 10.115045 8.522818 10.309774 9.623045 5.280878 5.523101 4.733461 4.209874 4.771867 3.643973 3.802189 3.136968 2.395263 1.787035 0.000000 6.121623 9.363479 6.878672 2.178806 4.636201 4.257481 4.256129 2.803743 2.801345 8.467505 1.119798 7.003390 8.950396 8.888931 8.838161 10.015384 8.454164 8.154930 9.702574 10.671988 9.223086 10.313118 8.418266 9.922262 9.320753 4.671109 4.935298 4.760306 4.760849 4.935430 3.067497 2.669420 2.667521 3.063236 1.799212 1.799341 0.000000 3.966345 2.598015 4.428636 8.159852 5.434692 6.357390 5.998535 7.798710 7.519346 2.137527 9.622384 3.488112 1.106163 2.756211 2.175445 3.443839 3.492538 3.341505 2.806257 4.547513 4.584003 5.032191 4.542944 4.162519 4.875760 5.691982 6.341235 6.303678 5.927068 5.711332 8.526145 8.108075 7.824370 8.083755 10.164980 10.009622 10.035708 0.000000 2.739624 3.389459 4.099593 6.656030 4.154114 5.138162 4.446926 6.503171 5.991154 2.177576 8.108164 2.900786 1.103215 2.697565 2.165291 3.925165 2.772445 2.638111 3.456283 4.889493 4.023676 4.936298 4.045373 4.618953 4.859263 4.638735 5.385645 4.984007 4.238967 4.203984 7.264568 6.940643 6.436116 6.464028 8.676403 8.402501 8.606427 1.781450 0.000000 3.633521 0.999117 2.025148 7.401721 4.606532 5.161042 5.880553 6.489712 7.056346 1.998892 8.749891 2.271104 3.164423 3.023662 3.505842 3.298941 4.290994 4.622138 3.422882 4.666780 5.411919 5.572151 5.459153 4.482844 5.403727 4.376128 4.602171 5.559718 6.255493 5.894451 7.102332 6.438192 7.037621 7.977687 9.169449 9.469627 8.896090 3.512158 4.046938 0.000000 4.867758 2.301190 4.192256 8.692790 6.131051 6.304406 7.293018 7.806952 8.598330 2.722551 10.102726 3.846725 3.793774 2.161125 4.948769 1.093371 3.427288 6.190796 5.156799 2.190064 3.915734 3.449765 7.349670 6.498407 7.485522 6.351207 5.748815 6.223639 7.255851 7.483015 8.172677 8.088766 8.893700 9.440291 10.327479 10.775567 10.501801 3.526690 4.382535 2.817924 0.000000 2.446156 4.207741 4.139299 5.559135 3.610984 3.884142 4.050127 5.299437 5.417915 2.800361 6.996924 2.984588 3.075394 2.183040 4.283157 3.439184 1.094925 4.590119 5.507857 3.917180 2.173439 3.440717 5.959502 6.689978 6.887568 4.487651 4.149132 3.301444 3.501602 4.410603 5.778113 6.021633 6.131350 5.964548 7.303648 7.365852 7.691629 3.647075 2.398843 4.629491 4.331863 0.000000 3.058038 4.781565 4.572319 6.004992 3.812470 5.229389 3.514552 6.201250 4.896696 3.782927 7.305290 3.650215 2.746785 4.776551 2.176090 6.084426 4.770246 1.097201 3.434135 7.144786 6.065288 7.143307 2.178850 3.915106 3.442360 4.046193 5.752238 5.360865 3.633242 2.732596 7.180256 6.456369 5.140228 5.164575 8.115702 7.436336 7.642656 3.613431 2.378359 5.115919 6.411931 4.018816 0.000000 4.860440 2.555804 4.246664 8.867137 5.988607 7.090311 6.731294 8.354812 8.063312 3.196915 10.232646 3.970203 2.755241 4.508508 2.171709 4.964210 5.604534 3.429503 1.094450 6.316099 6.829488 7.140187 3.919114 2.182234 3.446760 5.729440 6.898604 7.440801 7.085887 6.253162 9.193424 8.300392 7.989998 8.734917 10.885631 10.723869 10.360972 2.681173 3.804979 2.993657 4.494317 5.704301 4.333901 0.000000 6.396069 4.760457 6.182684 9.682545 7.577570 7.368175 8.630331 8.824405 9.867543 4.734675 11.032994 5.719240 5.663924 3.443827 7.057483 2.175149 3.918349 8.167195 7.491463 1.096024 3.437436 2.179175 9.459150 8.879091 9.779444 8.051849 6.844702 6.958879 8.326647 9.017848 8.931406 9.326386 10.369100 10.644181 11.049681 11.674597 11.605209 5.312077 5.870863 5.228147 2.522629 5.013197 8.141482 6.884840 0.000000 4.795563 5.909856 6.135226 6.992778 5.715075 5.433249 6.116932 6.699612 7.246075 4.762799 8.271832 5.162607 5.185364 3.445848 6.581753 3.918550 2.174103 7.002559 7.714015 3.437163 1.096011 2.180215 8.395362 8.995788 9.302494 6.663710 5.563892 4.528372 5.355814 6.665512 6.805224 7.594372 8.105649 7.708419 8.285896 8.613559 9.128904 5.369715 4.555191 6.379325 5.011690 2.496528 6.397098 7.709255 4.346155 0.000000 6.371721 6.129245 6.952370 8.967480 7.415399 7.014473 8.161425 8.357946 9.309102 5.487953 10.241694 6.220759 6.195514 3.938568 7.700000 3.445940 3.445150 8.491797 8.524717 2.182036 2.182491 1.095913 9.887870 9.914002 10.534518 8.180144 6.770885 6.270802 7.572869 8.692294 8.339070 9.117957 10.041847 9.921548 10.152598 10.738111 11.009288 6.039756 5.939325 6.618799 4.359480 4.345257 8.137703 8.192766 2.514749 2.514794 0.000000 4.971970 6.283410 5.849590 7.059396 5.225550 6.759600 4.774415 7.371648 5.677542 5.703795 8.095690 5.358326 4.730001 6.981525 3.454798 8.195663 7.182640 2.178837 3.920954 9.392928 8.523392 9.544259 1.096311 3.438604 2.179827 4.990640 7.267301 7.180252 5.275444 3.701092 8.459029 7.305755 5.483736 5.792753 9.078929 8.142735 8.137248 5.463251 4.726151 6.414719 8.303354 6.464155 2.507433 5.015379 10.328396 8.886664 10.570707 0.000000 6.246210 4.805947 5.595121 9.616365 6.975780 8.285459 7.470889 9.258952 8.564036 5.331894 10.815050 5.580135 4.735408 6.801275 3.450787 7.401057 7.764526 3.914051 2.175755 8.779078 9.086291 9.543882 3.437567 1.096151 2.179234 6.431395 8.204949 8.845112 8.057563 6.737192 10.225579 8.977820 8.218007 9.125596 11.625379 11.230223 10.734028 4.896705 5.585019 4.885783 6.927229 7.630977 5.011244 2.511683 9.368917 9.877745 10.615513 4.346069 0.000000 6.295067 6.297673 6.281171 8.837660 6.665328 8.149322 6.677730 8.833442 7.547660 6.298892 9.868634 6.138485 5.468365 7.783338 3.947248 8.727644 8.396358 3.443739 3.446438 10.069549 9.783059 10.550034 2.182098 2.182955 1.096023 6.118110 8.366004 8.740762 7.333921 5.719768 9.905547 8.535567 7.116857 7.868663 10.822708 10.088299 9.728391 5.950652 5.934135 6.327776 8.514030 7.934884 4.349351 4.353645 10.843629 10.367667 11.626632 2.514414 2.513450 0.000000 0.2219726 0.1735510 0.1102598 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= 287 287 289 289 289 MxSgAt= 50 MxSgA2= 50. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 20100 NPrTT= 102075 LenC2= 17252 LenP2D= 52988. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 300 RedAO= T EigKep= 9.45D-04 NBF= 300 NBsUse= 300 1.00D-06 EigRej= -1.00D+00 NBFU= 300 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= 290 290 290 290 290 MxSgAt= 50 MxSgA2= 50. 1 Closed 1 0 1 -1093.69463173113 -1093.73452591407 -0.039894182942 -1094.01650394429 -0.281978030217 -1092.87195284553 1.144551098752 -1094.06041121058 -1.188458365048 -1094.17443163855 -0.114020427972 -1094.17592138305 -0.001489744495 -1094.17613602450 -0.000214641455 -1094.17617864590 -0.000042621399 -1094.17631976905 -0.000141123151 -1094.17632775578 -0.000007986721 -1094.17632211582 0.000005639952 -1094.17632986941 -0.000007753586 -1094.17633017655 -0.000000307136 -1094.17633018102 -0.000000004472 -1094.17633018105 -0.000000000035 -1094.17633018116 -0.000000000103 -1094.17633018112 0.000000000036 -1094.17633018 18 1.090348242444e+03 -7.034141318992e+03 2.607717558670e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 292250 IEndB= 292250 NGot= 939524096 MDV= 939338787 LenX= 939338787 LenY= 939248346 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. -1.38827456e+00 -1.42203296e-01 -4.61087401e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 8 8 8 7 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 0.014922503 -0.018721329 -0.023527724 0.033625062 -0.014971695 -0.001364788 -0.004702036 0.014916212 0.029560676 -0.004920027 -0.003714419 -0.003095434 -0.028167300 0.022971262 0.007553239 -0.008320791 -0.002781921 0.004713411 0.007781217 -0.004289005 -0.006956739 0.003206495 -0.009192697 -0.004684863 0.003572427 -0.008915240 -0.005161271 0.004023835 0.006291091 0.001894061 -0.006814100 -0.007203453 -0.004926989 0.009974688 -0.006386831 -0.024650800 0.003826908 0.001665588 -0.004771256 0.034697743 0.033791298 -0.004186920 -0.027169646 -0.026828372 -0.002711391 -0.016262519 -0.009642146 0.012504524 -0.007343152 -0.016957970 -0.021426813 -0.001632013 0.018138026 -0.005273871 0.016909860 -0.004114705 0.008165901 -0.008107769 -0.002988953 0.010770037 -0.001709627 -0.006847832 -0.009275742 -0.009141438 -0.009909514 -0.003768470 -0.001857968 0.012252817 -0.003475545 0.010533823 -0.003523520 0.005746669 0.008649588 0.009846685 0.002711973 0.001181971 0.005862658 0.006286920 0.004548050 0.001862956 0.005527233 -0.001674371 -0.003040717 -0.005921701 -0.002914395 -0.005578561 -0.000138663 0.003550917 0.005973263 -0.002616108 -0.005755986 -0.002072320 0.002068489 0.002774266 0.012499270 0.008946846 0.003213468 0.013923972 0.006765357 -0.005003215 0.001000882 -0.003491371 -0.002314905 -0.003945083 0.004320112 -0.001547467 0.001918837 -0.005830548 -0.000350205 0.013068136 0.007550671 -0.002981366 -0.007198736 0.003515653 -0.008079872 -0.000459935 -0.000349975 -0.008654344 -0.001027519 0.013904207 0.000880914 0.005004143 0.006902183 0.006030574 0.005636599 -0.000567475 -0.006680741 -0.000888537 -0.002943962 -0.002129790 -0.005913231 0.001464534 -0.004520011 -0.001911534 0.004507172 -0.000319594 -0.003266434 -0.005787377 -0.004601624 -0.004599524 -0.001125455 -0.000859839 0.006704946 -0.001919413 0.005914091 -0.001370886 0.003237469 0.004717712 0.004933978 0.001333329 0.034697743 0.010142910 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1094.21845768447 -1094.21848517591 -0.000027491441 -1094.21855108110 -0.000065905193 -1094.21854100400 0.000010077109 -1094.21855729408 -0.000016290086 -1094.21856005695 -0.000002762873 -1094.21856049633 -0.000000439380 -1094.21856051079 -0.000000014460 -1094.21856051093 -0.000000000131 -1094.21856051095 -0.000000000025 -1094.21856051 10 1.088669192864e+03 -6.938787548822e+03 2.560996696827e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 292250 IEndB= 292250 NGot= 939524096 MDV= 939338787 LenX= 939338787 LenY= 939248346 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.818578 -18.775330 -18.757648 -13.995605 -10.038371 -9.982929 -9.967939 -9.929434 -9.927801 -9.916580 -9.916169 -9.908901 -9.905620 -9.905360 -9.904729 -9.903822 -9.903708 -9.903329 -9.902189 -9.901490 -9.900625 -9.899553 -9.899208 -9.899061 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0.194225 0.196200 0.198615 0.199499 0.202879 0.208350 0.216610 0.224180 0.227276 0.233134 0.233546 0.240536 0.246423 0.255546 0.260726 0.267970 0.273079 0.274832 0.276562 0.279633 0.283767 0.290357 0.300611 0.305130 0.314032 0.321191 0.323807 0.329920 0.332080 0.336589 0.342200 0.343954 0.349357 0.352920 0.356187 0.365357 0.365819 0.368403 0.369481 0.374413 0.378513 0.381889 0.390828 0.393894 0.399559 0.400792 0.407916 0.410545 0.414638 0.423453 0.425420 0.429346 0.432802 0.438171 0.445748 0.450880 0.463880 0.467796 0.473986 0.480208 0.486865 0.490220 0.493463 0.500930 0.508364 0.518276 0.538865 0.543922 0.554012 0.554588 0.568497 0.577300 0.595942 0.599239 0.603171 0.613747 0.626587 0.635545 0.643079 0.651942 0.662190 0.673242 0.690108 0.693806 0.719368 0.733038 0.741263 0.757431 0.772321 0.785021 0.805750 0.814253 0.834704 0.840130 0.852880 0.871399 0.885896 0.899863 0.906701 0.918400 0.920302 0.923763 0.930664 0.936241 0.942958 0.957580 0.962094 0.973911 0.985074 0.997858 1.014192 1.022731 1.024178 1.032155 1.047041 1.050379 1.056275 1.059517 1.069686 1.084259 1.100397 1.130961 1.134711 1.140538 1.145991 1.157881 1.171146 1.186819 1.192823 1.205532 1.207539 1.236449 1.240716 1.254854 1.283116 1.312018 1.338824 1.358413 1.366712 1.427869 1.435251 1.499096 1.509616 1.521594 1.536288 1.696253 1.794237 1.819255 22.284964 22.368049 22.460842 22.469636 22.547203 22.556154 22.561273 22.564242 22.574672 22.579718 22.600032 22.632349 22.653532 22.659764 22.678754 22.687828 22.693051 22.698698 22.701210 22.786027 22.789162 31.529010 41.518938 41.553960 41.580737 29.114887 29.116980 29.117170 22.049446 15.955261 15.958659 15.959353 15.958427 15.958360 15.954183 15.957541 15.955377 15.955896 15.955610 15.956073 15.955908 15.955368 15.954361 15.955974 15.955843 15.956222 15.954672 15.955946 15.954543 15.954587 2.469581 2.630140 2.685734 1.702805 1.521718 1.481886 1.553301 1.587144 1.438697 1.593338 1.611206 1.604924 1.661738 1.608441 1.627676 1.429820 1.622576 1.453295 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1.776333 1.826172 1.623636 1.595274 2.146140 1.665540 1.696198 2.004979 1.660836 1.847662 1.658436 1.684273 1.584215 1.675760 1.694011 1.777722 1.891792 1.701749 1.726679 2.109488 1.888609 1.978778 1.950252 1.858351 2.175933 1.839440 2.100099 2.078861 2.170086 2.321585 2.151130 2.221331 2.041747 1.951485 1.950446 2.063294 2.092541 2.228707 1.979721 2.087149 2.078544 1.841917 2.105984 2.168212 1.871052 2.225852 2.212819 2.365033 2.475648 2.987162 3.122142 1.855868 2.030969 2.160432 2.036656 2.182915 2.228745 2.537506 2.577752 2.690046 2.403319 2.426547 2.418952 2.382052 2.488963 2.677734 2.764085 2.629872 2.696486 2.804544 2.854553 2.836234 2.989031 2.880963 2.920567 2.889885 2.930440 2.784085 2.968287 2.926297 2.942907 2.892490 2.819560 2.878720 2.719186 2.990597 2.939392 2.886481 2.930037 3.013088 2.762128 2.938337 2.891376 2.907612 2.666723 2.617172 2.646240 2.640998 2.804516 2.870437 2.649952 2.695964 2.609094 2.759837 2.672635 2.739216 2.779374 2.818439 2.827363 2.784602 3.170861 2.829974 2.897221 3.364413 3.044885 2.961939 3.015388 3.941559 5.130215 5.320039 5.187236 57.410359 57.405922 57.406925 57.405118 57.409768 57.395472 57.406816 57.405481 57.405982 57.411436 57.400211 57.403466 57.374378 57.399596 57.391390 57.397000 57.393895 57.397926 57.383803 57.383074 57.382131 80.073460 105.847510 105.839661 105.843194 1.088669192864D+03 PT18701S 2017-05-28T06:05:49.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 O O O N 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 -0.244842 -0.407169 -0.178395 -0.036887 0.023349 -0.414898 -0.460346 -0.438957 -0.403977 0.024145 -0.634376 0.135367 -0.650779 0.521576 0.501067 -0.415506 -0.397464 -0.420522 -0.398501 -0.272292 -0.269189 -0.240388 -0.243286 -0.241198 -0.246568 0.232239 0.224476 0.242954 0.228753 0.207794 0.222655 0.186206 0.183354 0.227897 0.228935 0.228565 0.191728 0.232971 0.225976 0.348969 0.242845 0.264735 0.250332 0.250398 0.235676 0.233512 0.236732 0.226401 0.227076 0.228856 0.00000 -9.98293 -9.96794 -9.92943 -9.92780 -9.91658 -9.91617 -9.90890 -9.90562 -9.90536 -9.90473 -9.90382 -9.90371 -9.90333 -9.90219 -9.90149 -9.90063 -9.89955 -9.89921 -9.89906 -9.89395 -1.02347 -0.95194 -0.92639 -0.84990 -0.77767 -0.77103 -0.74440 -0.71933 -0.69323 -0.68540 -0.67151 -0.66682 -0.65158 -0.63475 -0.59797 -0.57859 -0.56958 -0.54531 -0.53899 -0.53477 -0.52334 -0.50883 -0.50618 -0.48117 -0.46844 -0.45258 -0.44558 -0.42868 -0.42253 -0.42053 -0.41233 -0.40475 -0.40336 -0.40101 -0.39613 -0.38922 -0.38282 -0.37897 -0.37013 -0.36609 -0.36463 -0.35978 -0.35679 -0.35258 -0.33780 -0.33474 -0.32647 -0.32121 -0.31557 -0.31367 -0.31294 -0.30618 -0.30100 -0.30032 -0.29371 -0.29099 -0.28867 -0.28002 -0.26463 -0.24813 -0.22726 -0.22358 -0.22183 -0.21698 -0.21082 -0.17047 -0.06128 -0.03828 -0.03473 -0.03111 -0.02688 0.03251 0.05830 0.07687 0.08031 0.08918 0.09377 0.09504 0.10087 0.10157 0.10351 0.11475 0.11629 0.12244 0.13037 0.13131 0.13422 0.13875 0.13983 0.14186 0.14417 0.14997 0.15288 0.15816 0.16415 0.16679 0.16975 0.17242 0.17406 0.17862 0.17987 0.18536 0.19422 0.19620 0.19862 0.19950 0.20288 0.20835 0.21661 0.22418 0.22728 0.23313 0.23355 0.24054 0.24642 0.25555 0.26073 0.26797 0.27308 0.27483 0.27656 0.27963 0.28377 0.29036 0.30061 0.30513 0.31403 0.32119 0.32381 0.32992 0.33208 0.33659 0.34220 0.34395 0.34936 0.35292 0.35619 0.36536 0.36582 0.36840 0.36948 0.37441 0.37851 0.38189 0.39083 0.39389 0.39956 0.40079 0.40792 0.41054 0.41464 0.42345 0.42542 0.42935 0.43280 0.43817 0.44575 0.45088 0.46388 0.46780 0.47399 0.48021 0.48687 0.49022 0.49346 0.50093 0.50836 0.51828 0.53887 0.54392 0.55401 0.55459 0.56850 0.57730 0.59594 0.59924 0.60317 0.61375 0.62659 0.63554 0.64308 0.65194 0.66219 0.67324 0.69011 0.69381 0.71937 0.73304 0.74126 0.75743 0.77232 0.78502 0.80575 0.81425 0.83470 0.84013 0.85288 0.87140 0.88590 0.89986 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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 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 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 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 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 1.13238 0.85926 0.94675 0.91793 1.12683 1.12326 1.17160 0.32675 0.33152 0.33916 1.13231 0.85944 0.93932 0.93143 1.18526 1.27482 0.98811 0.44366 0.48898 0.23800 1.13253 0.85916 0.97249 0.86954 1.15898 1.15508 1.06328 0.41338 0.39889 0.23546 1.15940 0.83090 0.83283 0.73946 0.91713 1.04558 1.04817 0.05724 0.21796 0.20518 1.17450 0.81399 0.74825 0.55839 0.81601 0.77564 0.93763 0.02312 0.04668 0.06687 1.17425 0.81416 0.72480 0.63419 0.85237 0.88874 0.93758 0.05050 0.12628 0.21068 1.17425 0.81414 0.72400 0.64261 0.90874 0.88982 0.87931 0.13796 0.13191 0.13384 1.17434 0.81420 0.72951 0.64466 0.92372 0.87792 0.82451 0.18639 0.11962 0.10570 1.17434 0.81421 0.73015 0.63590 0.81279 0.88424 0.92913 0.06015 0.13428 0.22215 1.17446 0.81369 0.73432 0.62390 0.82463 0.88182 0.80502 0.07565 0.02166 0.00369 1.17429 0.81432 0.73501 0.68343 0.85943 0.87447 0.94262 0.14374 0.16567 0.22435 1.17462 0.81380 0.80252 0.29248 0.79342 0.82053 0.82259 0.13846 0.08888 0.08150 1.17426 0.81406 0.72326 0.70225 0.89799 0.90384 0.87617 0.19701 0.14737 0.15879 1.17441 0.81383 0.75149 0.43777 0.84010 0.88036 0.85939 0.01616 -0.13422 -0.01569 1.17440 0.81394 0.75495 0.40970 0.84997 0.88768 0.84191 -0.02670 -0.15594 -0.01643 1.17439 0.81402 0.75226 0.56229 0.85158 0.89464 0.86465 0.21625 0.02883 0.24211 1.17437 0.81401 0.75137 0.54998 0.83586 0.93193 0.85083 0.13851 0.13578 0.18265 1.17440 0.81400 0.75287 0.55733 0.86246 0.90213 0.84442 0.20437 0.06650 0.23667 1.17440 0.81401 0.75411 0.55502 0.84424 0.92720 0.83743 0.11446 0.15363 0.20141 1.17442 0.81414 0.75475 0.52755 0.83151 0.92152 0.85049 0.10182 0.12748 0.11673 1.17441 0.81412 0.75388 0.53146 0.84412 0.90237 0.85869 0.20550 -0.02231 0.18383 1.17442 0.81416 0.75553 0.53706 0.83783 0.91866 0.84509 0.15188 0.10929 0.09789 1.17441 0.81415 0.75444 0.51749 0.84972 0.91465 0.84096 0.08878 0.12334 0.15387 1.17442 0.81414 0.75510 0.52426 0.86155 0.90130 0.84081 0.19253 -0.01760 0.18550 1.17442 0.81417 0.75486 0.53550 0.85253 0.91740 0.83206 0.12971 0.12185 0.11361 0.51222 0.24849 0.51124 0.25530 0.50969 0.27080 0.51005 0.27048 0.51211 0.27387 0.51582 0.26132 0.50946 0.30709 0.50955 0.30989 0.51622 0.26135 0.51311 0.26033 0.51314 0.26172 0.50864 0.30176 0.50821 0.25098 0.51377 0.24953 0.46805 0.15837 0.51025 0.20401 0.51433 0.23383 0.51646 0.25963 0.51289 0.21413 0.51611 0.25804 0.51636 0.25885 0.51600 0.25629 0.51675 0.26093 0.51633 0.26048 0.51623 0.25834 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 O O O N 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 -0.275452 -0.481344 -0.258798 -0.053853 0.038922 -0.413538 -0.436580 -0.400564 -0.397345 0.041169 -0.617319 0.171191 -0.595005 0.376378 0.466517 -0.401025 -0.365296 -0.415156 -0.375910 -0.220393 -0.246056 -0.241816 -0.231810 -0.232014 -0.246122 0.239291 0.233460 0.219514 0.219473 0.214011 0.222856 0.183451 0.180568 0.222429 0.226562 0.225142 0.189600 0.240815 0.236697 0.373583 0.285736 0.251838 0.223908 0.272982 0.225852 0.224790 0.227714 0.222319 0.223192 0.225433 0.00000 -1.09444985e+00 8.27991055e-01 -4.17088211e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.7818 2.1045 -1.0601 3.6457 -142.8026 -133.5353 -149.7085 -1.4895 2.7366 -2.0535 -0.7871 8.4802 -7.6930 -1.4895 2.7366 -2.0535 30.9044 17.8430 -17.0954 -8.7030 48.1112 29.7634 17.3221 7.1930 -8.2732 -8.4876 -6269.7373 -5706.9364 -979.5093 353.0271 5.1763 502.0862 78.5850 -17.7998 165.8005 -1939.6268 -1251.2119 -1176.1023 129.7096 41.0922 127.4759 0 -1094.2185605 8.347E-9 1.734E-5 -0.5852208,6.3048069,-5.7195861,-1.107416,2.0345593,-1.5267268 C01 [X(C21H25N1O3)] -1.0944499 0.8279911 -0.4170882 @ -0.000077793 0.000030095 -0.000005453 0.000032750 0.000002701 -0.000031615 -0.000013687 0.000001454 -0.000036456 0.000016618 -0.000010308 0.000007975 0.000052908 -0.000043340 0.000004284 0.000028530 0.000000331 -0.000015236 -0.000007722 0.000019164 -0.000026644 -0.000005723 0.000002512 -0.000005725 0.000001873 -0.000013782 0.000018117 -0.000081170 0.000002526 -0.000017736 -0.000001888 0.000003770 -0.000001477 0.000035037 0.000006841 0.000085264 0.000027363 0.000019037 -0.000014419 0.000049342 -0.000005971 0.000019643 -0.000018137 -0.000017981 0.000004640 -0.000005029 0.000012194 -0.000013531 -0.000031320 -0.000019607 -0.000025013 -0.000001453 0.000007629 -0.000005146 0.000005787 0.000004591 -0.000007400 -0.000000597 -0.000018555 -0.000017072 0.000003924 0.000011802 0.000001141 0.000002975 -0.000002135 0.000007957 0.000000976 0.000003168 0.000004292 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-0.000001818 314.2295999999998 AuxInfo=1/0/N:11,25,22,23,24,20,21,18,19,16,17,6,7,8,9,13,15,14,5,12,10,4,3,2,1/E:(4,5)(6,7)(8,9)(10,11)(12,13)(14,15)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,17.3,18.3,20.3,23.1/rA:50OOO1NCCCCCCCC3CC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s1;s5;s5;s4s6;s4s7;s2;s4;s1s3s10;s10;s10;s13;s14;s14;s15;s15;s16;s17;s20s21;s18;s19;s23s24;s5;s6;s6;s7;s7;s8;s8;s9;s9;s11;s11;s11;s13;s13;s2;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2023 CBGUSER 000058868 EM64L-G09RevD.01 28-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 144 C1[X(C21H25NO3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 314.2295999999998 0 1 AuxInfo=1/0/N:11,25,22,23,24,20,21,18,19,16,17,6,7,8,9,13,15,14,5,12,10,4,3,2,1/E:(4,5)(6,7)(8,9)(10,11)(12,13)(14,15)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,17.3,18.3,20.3,23.1/rA:50OOO1NCCCCCCCC3CC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s1;s5;s5;s4s6;s4s7;s2;s4;s1s3s10;s10;s10;s13;s14;s14;s15;s15;s16;s17;s20s21;s18;s19;s23s24;s5;s6;s6;s7;s7;s8;s8;s9;s9;s11;s11;s11;s13;s13;s2;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-25546.inp" -scrdir="/scratch/" chk=000058868-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 000058868 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 16 16 16 14 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 15.9949146 15.9949146 15.9949146 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 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 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000353 0.000071 0.075724 0.024493 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.676603e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2194.9031322235 300 700 300 91 91 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 314.2295999999998 AuxInfo=1/0/N:11,25,22,23,24,20,21,18,19,16,17,6,7,8,9,13,15,14,5,12,10,4,3,2,1/E:(4,5)(6,7)(8,9)(10,11)(12,13)(14,15)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,17.3,18.3,20.3,23.1/rA:50OOO1NCCCCCCCC3CC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s1;s5;s5;s4s6;s4s7;s2;s4;s1s3s10;s10;s10;s13;s14;s14;s15;s15;s16;s17;s20s21;s18;s19;s23s24;s5;s6;s6;s7;s7;s8;s8;s9;s9;s11;s11;s11;s13;s13;s2;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.651829 0.000000 2.329647 2.661336 0.000000 4.256920 7.717017 5.469828 0.000000 1.510810 4.869316 2.793680 2.907577 0.000000 2.495838 5.506296 3.315474 2.491238 1.536626 0.000000 2.437228 6.001353 4.209865 2.491438 1.531125 2.537311 0.000000 3.849679 6.926837 4.525291 1.482104 2.512755 1.544524 2.933238 0.000000 3.813279 7.313406 5.194257 1.481508 2.509499 2.932751 1.544709 2.450081 0.000000 2.449559 1.461912 2.459723 6.651167 3.854521 4.541206 4.842618 6.023152 6.245915 0.000000 5.716240 9.124451 6.770246 1.475834 4.318011 3.818721 3.818108 2.458730 2.457109 8.104434 0.000000 1.372402 2.414884 1.258971 5.306409 2.462089 3.197401 3.680080 4.599864 4.936190 1.551438 6.722193 0.000000 2.929307 2.450787 3.610041 7.106987 4.365787 5.378364 4.921204 6.776123 6.432034 1.565368 8.560963 2.580722 0.000000 3.084719 2.468170 3.429642 6.921781 4.453839 4.720046 5.408802 6.264511 6.780924 1.549916 8.373288 2.540340 2.557866 0.000000 3.345941 3.051266 3.783038 7.222492 4.481778 5.771363 4.887241 6.985628 6.301010 2.602209 8.600588 3.040572 1.521175 3.942627 0.000000 4.403394 2.749307 4.215431 8.100432 5.690012 5.772935 6.756631 7.298817 8.073113 2.560257 9.518815 3.634396 3.602414 1.415432 4.950664 0.000000 3.054161 3.803164 4.178836 6.357689 4.297968 4.406974 4.982176 5.895286 6.322013 2.590421 7.788765 3.133051 3.170846 1.419000 4.567173 2.444749 0.000000 3.396843 4.314759 4.343766 6.639341 4.205838 5.662698 4.189524 6.668788 5.519080 3.620060 7.934239 3.594018 2.552136 4.863548 1.419093 6.051142 5.165239 0.000000 4.429288 3.075169 4.159783 8.253360 5.454494 6.711384 6.012976 7.886688 7.322824 3.291921 9.588440 3.786119 2.561108 4.721581 1.420107 5.448965 5.620980 2.440429 0.000000 5.384690 4.160529 5.417301 8.702076 6.590858 6.437136 7.583131 7.918582 8.844105 3.867151 10.076293 4.820003 4.781007 2.454388 6.217840 1.413432 2.822342 7.242758 6.798917 0.000000 4.351226 4.919255 5.387590 7.109186 5.434769 5.247219 6.056607 6.647508 7.281557 3.886210 8.461822 4.453334 4.464467 2.455778 5.916495 2.822552 1.412073 6.520690 6.936483 2.442108 0.000000 5.369999 5.068931 5.920099 8.262199 6.488181 6.213094 7.287225 7.630935 8.498901 4.392083 9.597363 5.158753 5.138740 2.842656 6.633236 2.452025 2.451853 7.450494 7.452177 1.413223 1.414498 0.000000 4.493607 5.290065 5.134267 7.198573 4.987225 6.510550 4.839736 7.307581 5.923876 4.834850 8.353530 4.645758 3.856874 6.186114 2.464873 7.322048 6.552249 1.413593 2.824682 8.568391 7.920387 8.837174 0.000000 5.313677 4.332980 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2.808072 2.190439 3.368855 1.123096 2.754438 6.281070 2.789136 4.763270 7.066863 6.727689 7.088599 7.718792 6.567760 6.772543 7.827374 8.462751 7.427792 8.336223 7.240714 8.231917 7.963083 2.670495 2.489335 3.099705 4.050328 4.171612 1.792903 0.000000 4.185371 7.404744 5.138034 2.162045 2.804479 3.368414 2.189910 2.754571 1.123385 6.505623 2.788405 5.105048 6.718795 7.235531 6.375977 8.491921 6.973051 5.576137 7.226245 9.378584 8.029541 9.178176 5.755559 7.362932 6.686808 2.678486 4.169240 4.047958 3.099901 2.491201 3.753734 2.581803 0.000000 4.606179 8.157542 6.188429 2.112038 3.469150 3.927927 2.178239 3.397182 1.105326 7.020811 2.639603 5.818957 7.018068 7.527363 6.840349 8.864942 6.950270 5.894211 7.920564 9.592855 7.858612 9.148943 6.212849 8.159013 7.386332 3.849442 4.965563 4.149741 2.482625 2.533086 4.211800 3.753342 1.793189 0.000000 6.244639 9.560392 7.208224 2.120124 4.908811 4.081660 4.603383 2.691630 3.408220 8.549148 1.104602 7.192664 9.136805 8.652962 9.317113 9.706283 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10.102726 3.846726 3.793775 2.161125 4.948769 1.093371 3.427288 6.190797 5.156800 2.190064 3.915734 3.449764 7.349670 6.498407 7.485522 6.351207 5.748815 6.223639 7.255852 7.483016 8.172676 8.088766 8.893700 9.440291 10.327479 10.775568 10.501801 3.526690 4.382535 2.817924 0.000000 2.446156 4.207741 4.139298 5.559134 3.610984 3.884142 4.050127 5.299436 5.417914 2.800360 6.996923 2.984588 3.075394 2.183040 4.283157 3.439184 1.094926 4.590119 5.507857 3.917180 2.173439 3.440717 5.959501 6.689978 6.887568 4.487650 4.149132 3.301443 3.501602 4.410603 5.778112 6.021632 6.131349 5.964548 7.303647 7.365852 7.691629 3.647075 2.398843 4.629491 4.331863 0.000000 3.058039 4.781565 4.572319 6.004992 3.812470 5.229390 3.514553 6.201250 4.896696 3.782927 7.305290 3.650215 2.746785 4.776551 2.176089 6.084425 4.770247 1.097200 3.434135 7.144787 6.065288 7.143307 2.178850 3.915106 3.442359 4.046193 5.752238 5.360865 3.633243 2.732597 7.180255 6.456369 5.140229 5.164576 8.115702 7.436337 7.642656 3.613431 2.378359 5.115919 6.411931 4.018817 0.000000 4.860440 2.555803 4.246663 8.867137 5.988606 7.090311 6.731294 8.354811 8.063312 3.196915 10.232646 3.970203 2.755242 4.508507 2.171709 4.964209 5.604534 3.429504 1.094450 6.316099 6.829487 7.140187 3.919114 2.182235 3.446761 5.729439 6.898603 7.440801 7.085887 6.253162 9.193424 8.300392 7.989998 8.734917 10.885630 10.723870 10.360973 2.681174 3.804979 2.993656 4.494316 5.704301 4.333901 0.000000 6.396068 4.760457 6.182684 9.682544 7.577570 7.368175 8.630331 8.824405 9.867542 4.734675 11.032993 5.719240 5.663923 3.443827 7.057483 2.175149 3.918349 8.167195 7.491463 1.096024 3.437436 2.179175 9.459149 8.879091 9.779444 8.051849 6.844702 6.958879 8.326647 9.017848 8.931405 9.326386 10.369100 10.644180 11.049681 11.674597 11.605209 5.312077 5.870862 5.228147 2.522629 5.013197 8.141482 6.884839 0.000000 4.795562 5.909856 6.135225 6.992777 5.715075 5.433248 6.116932 6.699612 7.246075 4.762798 8.271831 5.162607 5.185363 3.445848 6.581753 3.918550 2.174103 7.002559 7.714015 3.437163 1.096012 2.180215 8.395362 8.995788 9.302494 6.663710 5.563892 4.528372 5.355814 6.665512 6.805223 7.594371 8.105649 7.708418 8.285895 8.613559 9.128904 5.369715 4.555191 6.379325 5.011690 2.496528 6.397098 7.709255 4.346155 0.000000 6.371720 6.129245 6.952370 8.967480 7.415400 7.014473 8.161425 8.357946 9.309102 5.487952 10.241694 6.220759 6.195513 3.938568 7.700000 3.445940 3.445150 8.491797 8.524717 2.182035 2.182491 1.095913 9.887869 9.914002 10.534518 8.180144 6.770885 6.270802 7.572870 8.692294 8.339070 9.117957 10.041847 9.921548 10.152598 10.738112 11.009289 6.039756 5.939325 6.618799 4.359479 4.345257 8.137703 8.192765 2.514748 2.514794 0.000000 4.971970 6.283409 5.849590 7.059396 5.225549 6.759600 4.774415 7.371647 5.677542 5.703795 8.095690 5.358325 4.730001 6.981525 3.454797 8.195662 7.182640 2.178836 3.920954 9.392928 8.523391 9.544258 1.096311 3.438604 2.179826 4.990639 7.267301 7.180252 5.275444 3.701092 8.459028 7.305755 5.483736 5.792753 9.078928 8.142735 8.137248 5.463250 4.726151 6.414719 8.303354 6.464154 2.507432 5.015379 10.328395 8.886664 10.570707 0.000000 6.246210 4.805946 5.595121 9.616365 6.975780 8.285459 7.470889 9.258952 8.564036 5.331894 10.815050 5.580135 4.735408 6.801274 3.450787 7.401056 7.764526 3.914051 2.175754 8.779078 9.086290 9.543881 3.437567 1.096151 2.179234 6.431395 8.204948 8.845112 8.057563 6.737192 10.225578 8.977819 8.218007 9.125596 11.625378 11.230223 10.734028 4.896705 5.585019 4.885782 6.927228 7.630976 5.011243 2.511683 9.368916 9.877745 10.615512 4.346068 0.000000 6.295067 6.297673 6.281171 8.837660 6.665328 8.149323 6.677731 8.833442 7.547660 6.298892 9.868634 6.138485 5.468366 7.783338 3.947248 8.727644 8.396358 3.443739 3.446438 10.069550 9.783059 10.550034 2.182099 2.182955 1.096023 6.118110 8.366004 8.740762 7.333921 5.719769 9.905547 8.535567 7.116857 7.868663 10.822708 10.088299 9.728392 5.950652 5.934136 6.327777 8.514030 7.934884 4.349351 4.353646 10.843629 10.367668 11.626632 2.514415 2.513451 0.000000 C21H25NO3 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 0 314.2295999999998 AuxInfo=1/0/N:11,25,22,23,24,20,21,18,19,16,17,6,7,8,9,13,15,14,5,12,10,4,3,2,1/E:(4,5)(6,7)(8,9)(10,11)(12,13)(14,15)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,17.3,18.3,20.3,23.1/rA:50OOO1NCCCCCCCC3CC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s1;s5;s5;s4s6;s4s7;s2;s4;s1s3s10;s10;s10;s13;s14;s14;s15;s15;s16;s17;s20s21;s18;s19;s23s24;s5;s6;s6;s7;s7;s8;s8;s9;s9;s11;s11;s11;s13;s13;s2;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2219726 0.1735510 0.1102598 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= 20100 NPrTT= 102075 LenC2= 17252 LenP2D= 52988. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 300 RedAO= T EigKep= 9.45D-04 NBF= 300 NBsUse= 300 1.00D-06 EigRej= -1.00D+00 NBFU= 300 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= 290 290 290 290 290 MxSgAt= 50 MxSgA2= 50. 1 Closed 1 0 1 -1093.77480402015 -1093.77922978978 -0.004425769630 -1094.03851949608 -0.259289706303 -1093.18177599239 0.856743503694 -1094.14046672538 -0.958690732995 -1094.21543993900 -0.074973213621 -1094.21851392733 -0.003073988326 -1094.21864133373 -0.000127406398 -1094.21867583257 -0.000034498838 -1094.21865464203 0.000021190533 -1094.21866142329 -0.000006781254 -1094.21865584745 0.000005575838 -1094.21866320936 -0.000007361909 -1094.21866352364 -0.000000314276 -1094.21866353110 -0.000000007465 -1094.21866353126 -0.000000000165 -1094.21866353131 -0.000000000047 -1094.21866353139 -0.000000000079 -1094.21866353 18 1.088668704323e+03 -6.938787390693e+03 2.560996890615e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 292750 IEndB= 292750 NGot= 939524096 MDV= 939338287 LenX= 939338287 LenY= 939247846 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 50. Will process 51 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523292 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 740000000 NMat= 153 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 153 NMatS0= 153 NMatT0= 0 NMatD0= 153 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 153 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 150 vectors produced by pass 0 Test12= 1.90D-14 1.00D-09 XBig12= 4.03D+02 7.54D+00. AX will form 150 AO Fock derivatives at one time. 150 vectors produced by pass 1 Test12= 1.90D-14 1.00D-09 XBig12= 1.03D+02 3.82D+00. 150 vectors produced by pass 2 Test12= 1.90D-14 1.00D-09 XBig12= 3.09D-01 6.23D-02. 150 vectors produced by pass 3 Test12= 1.90D-14 1.00D-09 XBig12= 7.50D-05 5.71D-04. 90 vectors produced by pass 4 Test12= 1.90D-14 1.00D-09 XBig12= 2.08D-08 1.35D-05. 4 vectors produced by pass 5 Test12= 1.90D-14 1.00D-09 XBig12= 3.31D-12 1.58D-07. 3 vectors produced by pass 6 Test12= 1.90D-14 1.00D-09 XBig12= 2.32D-15 3.19D-09. InvSVY: IOpt=1 It= 1 EMax= 3.91D-14 Solved reduced A of dimension 697 with 153 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 234.64 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 243.465 -20.783 278.002 33.237 14.934 182.456 391.181 -44.622 462.292 103.226 47.315 376.842 (Enter /mnt/data/applications/G09/g09/l716.exe) PT8850.100S 2017-05-28T06:42:55.000+02:00 -18.81856 -18.77533 -18.75765 -13.99561 -10.03837 -9.98294 -9.96794 -9.92944 -9.92780 -9.91658 -9.91617 -9.90891 -9.90563 -9.90535 -9.90472 -9.90381 -9.90372 -9.90332 -9.90219 -9.90150 -9.90063 -9.89956 -9.89921 -9.89905 -9.89395 -1.02347 -0.95193 -0.92638 -0.84991 -0.77766 -0.77103 -0.74440 -0.71934 -0.69322 -0.68540 -0.67151 -0.66682 -0.65158 -0.63475 -0.59797 -0.57859 -0.56958 -0.54531 -0.53899 -0.53477 -0.52334 -0.50883 -0.50618 -0.48117 -0.46844 -0.45258 -0.44560 -0.42868 -0.42253 -0.42052 -0.41232 -0.40475 -0.40336 -0.40101 -0.39613 -0.38922 -0.38282 -0.37897 -0.37013 -0.36609 -0.36463 -0.35978 -0.35678 -0.35258 -0.33780 -0.33474 -0.32647 -0.32120 -0.31557 -0.31367 -0.31294 -0.30618 -0.30100 -0.30032 -0.29371 -0.29099 -0.28867 -0.28002 -0.26462 -0.24813 -0.22726 -0.22359 -0.22183 -0.21698 -0.21082 -0.17047 -0.06127 -0.03829 -0.03474 -0.03112 -0.02688 0.03250 0.05830 0.07686 0.08031 0.08918 0.09378 0.09503 0.10088 0.10158 0.10351 0.11475 0.11628 0.12245 0.13037 0.13131 0.13422 0.13875 0.13983 0.14186 0.14417 0.14997 0.15287 0.15816 0.16416 0.16678 0.16975 0.17243 0.17405 0.17861 0.17987 0.18535 0.19422 0.19622 0.19860 0.19951 0.20287 0.20836 0.21663 0.22418 0.22728 0.23313 0.23356 0.24052 0.24642 0.25555 0.26074 0.26795 0.27309 0.27484 0.27656 0.27964 0.28378 0.29044 0.30063 0.30515 0.31401 0.32119 0.32381 0.32994 0.33206 0.33657 0.34220 0.34395 0.34937 0.35289 0.35618 0.36534 0.36579 0.36840 0.36947 0.37441 0.37851 0.38188 0.39081 0.39388 0.39956 0.40087 0.40790 0.41055 0.41471 0.42347 0.42541 0.42935 0.43278 0.43814 0.44575 0.45087 0.46390 0.46780 0.47398 0.48021 0.48687 0.49023 0.49344 0.50090 0.50837 0.51828 0.53887 0.54390 0.55400 0.55459 0.56850 0.57731 0.59592 0.59922 0.60315 0.61373 0.62658 0.63554 0.64306 0.65196 0.66216 0.67326 0.69010 0.69382 0.71938 0.73301 0.74127 0.75737 0.77227 0.78499 0.80571 0.81424 0.83470 0.84012 0.85288 0.87141 0.88588 0.89985 0.90672 0.91840 0.92029 0.92376 0.93065 0.93623 0.94294 0.95758 0.96210 0.97392 0.98508 0.99786 1.01420 1.02272 1.02421 1.03215 1.04705 1.05039 1.05626 1.05952 1.06970 1.08425 1.10042 1.13096 1.13471 1.14053 1.14599 1.15788 1.17115 1.18681 1.19282 1.20553 1.20754 1.23645 1.24072 1.25487 1.28312 1.31202 1.33883 1.35841 1.36671 1.42784 1.43527 1.49912 1.50961 1.52161 1.53630 1.69624 1.79428 1.81923 22.28496 22.36805 22.46084 22.46963 22.54720 22.55616 22.56128 22.56424 22.57467 22.57971 22.60003 22.63235 22.65353 22.65976 22.67875 22.68783 22.69305 22.69870 22.70120 22.78603 22.78916 31.52901 41.51894 41.55397 41.58074 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 O O O N 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 -0.275481 -0.481221 -0.258813 -0.053916 0.038771 -0.413378 -0.436326 -0.400581 -0.397474 0.040567 -0.617270 0.171521 -0.594916 0.376507 0.466278 -0.400946 -0.365479 -0.415058 -0.376000 -0.220457 -0.246081 -0.241801 -0.231790 -0.231904 -0.246109 0.239297 0.233443 0.219472 0.219441 0.213998 0.222858 0.183489 0.180595 0.222453 0.226555 0.225134 0.189572 0.240883 0.236758 0.373600 0.285671 0.251905 0.223885 0.273051 0.225896 0.224794 0.227711 0.222309 0.223154 0.225437 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 O O O N C C C C C C C C C C C C C C C C C C C C C -0.275481 -0.107621 -0.258813 -0.053916 0.278067 0.039537 -0.002887 0.005766 0.005574 0.040567 0.023991 0.171521 -0.117276 0.376507 0.466278 -0.115275 -0.113574 -0.191174 -0.102950 0.005439 -0.021287 -0.014091 -0.009480 -0.008750 -0.020672 0.00000 -1.39359646e+00 -6.81918594e-02 -3.30951065e-01 2.43465250e+02 -2.07828334e+01 2.78001962e+02 3.32372302e+01 1.49344102e+01 1.82456489e+02 -1.9548 -0.0006 0.0002 0.0006 3.2185 8.0416 19.5843 32.8945 35.9808 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 19.5836 32.8756 35.5256 43.2930 46.0433 60.0209 78.4868 80.8711 87.9355 133.3758 142.1333 177.2207 214.0548 216.2264 229.2330 244.8480 248.1178 253.9896 302.7924 306.2074 338.7051 349.9836 367.5447 369.8737 404.9900 408.1733 414.9929 440.3872 451.5139 459.6091 479.3383 486.7274 514.1173 550.5601 595.5661 610.5101 616.0521 618.6257 642.0325 698.4908 706.3815 712.6037 743.5865 748.3696 768.9620 791.5750 811.5495 818.9608 840.3007 855.5726 862.7403 877.7336 905.9936 918.1952 928.1641 936.5073 945.5462 977.0984 982.0805 985.8736 990.4878 990.8762 993.8337 1001.1468 1002.5516 1018.4455 1027.9315 1029.8456 1031.2871 1042.7226 1069.4215 1079.9623 1089.8387 1092.7020 1126.0202 1132.1352 1144.0317 1147.9028 1164.0062 1170.1140 1171.0101 1178.4541 1187.5377 1190.7903 1208.6085 1214.8084 1236.3148 1261.5264 1272.7701 1276.7775 1302.3357 1307.8460 1309.3426 1314.6755 1332.0687 1339.2581 1351.5773 1358.0716 1363.8359 1376.8288 1380.0846 1383.3761 1432.3775 1434.2096 1440.0878 1451.4463 1456.5057 1463.5522 1465.3465 1465.9274 1476.2354 1480.6915 1483.0437 1483.2688 1589.7478 1591.2661 1594.2947 1609.1241 1613.6148 2821.0694 2830.5872 2861.9202 3005.5058 3010.2170 3010.4060 3018.8227 3020.6676 3032.9871 3038.1103 3073.2406 3078.3705 3078.9181 3082.5020 3114.4908 3122.6505 3124.9177 3133.7042 3137.4492 3149.5353 3154.1486 3161.1797 3168.0501 3175.7754 3427.6495 4.8202 4.4922 3.3092 3.6398 4.1313 4.4586 4.2981 7.6178 4.3195 4.2832 5.4367 4.2643 1.6829 3.1132 2.7648 2.1045 2.9082 4.1597 3.5209 5.9526 2.6137 2.3871 2.6406 3.5951 2.6582 2.8718 4.6107 2.0615 1.7935 1.8877 3.3319 3.4498 3.5347 5.1081 4.4531 3.2734 6.3143 6.1511 5.3845 5.7960 1.8782 1.7752 3.3175 2.0194 2.3784 3.6768 4.0667 1.4569 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