Gaussian 09 GINC-KIMIK2152 CBGUSER 000005377 EM64L-G09RevD.01 14-Apr-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 358.2836999999997 0 1 AuxInfo=1/0/N:12,28,29,7,27,24,25,23,18,19,15,26,10,11,16,17,20,21,14,9,6,8,22,13,5,4,3,2,1/E:(2,3)(6,7)(9,10)(13,14)(15,16)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,19.3,20.3,21.3,22.3,23.3,24.3,25.3,26.3/rA:58OONC3C3C3CC3C3C3C3CC3C3C3C3C3C3C3CCC3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s4;s5;s6;s6;s7;s1;s8;s8;s10s13;s11s13;s9;s9;s3;s1s20;s2s14;s15;s18;s19;s22s23;s24s25;s3;s3;s7;s7;s10;s11;s12;s12;s12;s14;s15;s16;s17;s18;s19;s20;s20;s21;s21;s23;s24;s25;s26;s27;s28;s28;s28;s29;s29;s29;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-32717.inp" -scrdir="/scratch/" chk=000005377.chk nprocshared=12 mem=21GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000005377 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 16 16 14 12 12 12 12 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 1 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 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 R57 R58 R59 R60 1 1 2 2 3 3 3 4 4 4 5 5 6 6 7 7 7 8 8 9 9 10 10 11 11 12 12 12 13 13 14 14 15 15 16 17 18 18 19 19 20 20 20 21 21 22 23 23 24 24 25 25 26 27 28 28 28 29 29 29 13 21 22 58 20 28 29 5 6 8 7 9 10 11 12 30 31 14 15 18 19 16 32 17 33 34 35 36 16 17 22 37 23 38 39 40 24 41 25 42 21 43 44 45 46 26 26 47 27 48 27 49 50 51 52 53 54 55 56 57 1.3706 1.4216 1.3609 0.9727 1.4626 1.4623 1.4624 1.3775 1.4543 1.4986 1.5216 1.4845 1.3951 1.395 1.5241 1.0974 1.0963 1.3734 1.3734 1.3801 1.3801 1.3949 1.0874 1.395 1.0874 1.0939 1.095 1.0941 1.3902 1.3903 1.395 1.0866 1.395 1.086 1.0857 1.0862 1.3951 1.0862 1.395 1.0865 1.5203 1.0985 1.0979 1.0984 1.094 1.3948 1.3949 1.086 1.3949 1.0861 1.3949 1.0861 1.0866 1.086 1.0958 1.0961 1.0957 1.0972 1.0961 1.0943 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 13 22 20 20 28 5 5 6 4 4 7 4 4 10 5 5 5 12 12 30 4 4 14 5 5 18 6 6 16 6 6 17 7 7 7 34 34 35 1 1 16 8 8 22 8 8 23 10 10 13 11 11 13 9 9 24 9 9 25 3 3 3 21 21 43 1 1 1 20 20 45 2 2 14 15 15 26 18 18 27 19 19 27 22 22 23 24 24 25 3 3 3 52 52 53 3 3 3 55 55 56 1 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 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 20 20 20 21 21 21 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 28 28 28 29 29 29 29 29 29 21 58 28 29 29 6 8 8 7 9 9 10 11 11 12 30 31 30 31 31 14 15 15 18 19 19 16 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120.0062 120.0063 110.576 112.2023 110.6267 108.3455 106.5233 108.3637 110.3008 112.5923 111.9372 107.4903 104.6946 109.4393 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 21 21 13 13 13 58 58 28 28 28 29 29 29 20 20 20 29 29 29 20 20 20 28 28 28 6 6 8 8 5 5 8 8 5 5 6 6 4 4 4 9 9 9 4 4 7 7 4 4 11 11 4 4 10 10 5 5 5 30 30 30 31 31 31 4 4 15 15 4 4 14 14 5 5 19 19 5 5 18 18 6 6 32 32 6 6 33 33 1 1 17 17 1 1 16 16 8 8 37 37 8 8 38 38 9 9 41 41 9 9 42 42 3 3 3 43 43 43 44 44 44 2 2 14 14 15 15 47 47 18 18 48 48 19 19 49 49 1 1 1 1 1 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 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 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 20 20 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 13 13 21 21 21 22 22 20 20 20 20 20 20 28 28 28 28 28 28 29 29 29 29 29 29 5 5 5 5 6 6 6 6 8 8 8 8 7 7 7 7 7 7 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 12 14 14 14 14 15 15 15 15 18 18 18 18 19 19 19 19 16 16 16 16 17 17 17 17 16 16 16 16 17 17 17 17 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 21 21 21 21 21 21 21 21 21 26 26 26 26 26 26 26 26 27 27 27 27 27 27 27 27 16 17 20 45 46 14 26 21 43 44 21 43 44 52 53 54 52 53 54 55 56 57 55 56 57 7 9 7 9 10 11 10 11 14 15 14 15 12 30 31 12 30 31 18 19 18 19 16 32 16 32 17 33 17 33 34 35 36 34 35 36 34 35 36 22 37 22 37 23 38 23 38 24 41 24 41 25 42 25 42 13 39 13 39 13 40 13 40 10 39 10 39 11 40 11 40 2 26 2 26 26 47 26 47 27 48 27 48 27 49 27 49 1 45 46 1 45 46 1 45 46 23 50 23 50 22 50 22 50 25 51 25 51 24 51 24 51 30.0097 -150.0026 149.083 29.9132 -89.8907 0.1122 -179.9105 179.2724 -58.2559 59.312 -58.2346 64.2372 -178.195 -58.9188 62.1677 -176.687 178.5963 -60.3172 60.8281 -170.6832 -50.6163 73.1767 -48.1882 71.8788 -164.3283 -2.6472 179.9997 177.5381 0.185 90.1779 -89.8131 -90.0132 89.9958 -90.1608 89.8169 90.0221 -90.0002 -89.9914 147.1307 31.4538 87.5223 -35.3555 -151.0324 89.9924 -89.9631 -87.6911 92.3534 179.9738 -0.3257 -0.0352 179.6653 -179.9874 0.1092 0.0216 -179.8818 54.9796 174.6698 -66.3707 178.3819 -61.9279 57.0316 -67.2164 52.4738 171.4333 -179.9922 -0.0923 0.0313 179.9311 179.9775 0.0959 -0.0459 -179.9276 -179.9802 -0.3059 -0.0262 179.6481 179.9702 -0.2137 0.0162 179.8323 0.0187 178.2044 -179.6874 -1.5017 0.0084 -179.9931 179.9137 -0.0878 179.9991 1.9095 0.0115 -178.078 179.9874 -0.0111 -0.0251 179.9764 179.9757 -0.0016 0.0746 -179.9028 0.0309 -179.9854 179.9159 -0.1004 0.0055 179.9078 -179.6777 0.2246 0.0145 179.9853 -179.806 0.1648 179.2619 -59.1152 61.8653 55.562 177.1849 -61.8346 -59.7826 61.8403 -177.1792 -179.989 0.0217 -0.0116 179.999 -0.0033 179.9862 -179.987 0.0025 0.0245 179.972 -179.8778 0.0697 -0.0346 -179.9821 179.9946 0.0471 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 308 348 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 58 58 58 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= 27028 NPrTT= 137199 LenC2= 20956 LenP2D= 63143. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 348 RedAO= T EigKep= 4.89D-04 NBF= 348 NBsUse= 348 1.00D-06 EigRej= -1.00D+00 NBFU= 348 Using GEDIIS/GDIIS optimizer. local minimum Step number 17 out of a maximum of 308 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00311 0.00395 0.00472 0.00513 0.00645 0.00795 0.00870 0.00885 0.01036 0.01145 0.01522 0.01891 0.01975 0.02013 0.02049 0.02123 0.02150 0.02154 0.02156 0.02156 0.02156 0.02157 0.02159 0.02162 0.02166 0.02171 0.02188 0.02192 0.02198 0.02204 0.02210 0.02215 0.02220 0.02249 0.02271 0.02283 0.02287 0.02312 0.02353 0.02412 0.02416 0.02652 0.03867 0.04230 0.04465 0.05528 0.05568 0.05603 0.05662 0.05695 0.05831 0.07053 0.07079 0.07460 0.07528 0.09070 0.09605 0.11015 0.12692 0.13190 0.13487 0.15119 0.15532 0.15826 0.15929 0.15992 0.15994 0.15999 0.16000 0.16000 0.16000 0.16000 0.16000 0.16002 0.16002 0.16007 0.16011 0.16020 0.16046 0.16053 0.16059 0.16097 0.16152 0.16265 0.17643 0.18353 0.20192 0.21216 0.21807 0.22001 0.22003 0.22023 0.22341 0.22555 0.22956 0.23273 0.23541 0.23731 0.23922 0.24592 0.24827 0.24931 0.25087 0.25188 0.25433 0.30007 0.30197 0.30506 0.31043 0.31887 0.32991 0.33874 0.33910 0.33928 0.33992 0.34025 0.34082 0.34114 0.34156 0.34157 0.34212 0.34252 0.34324 0.34362 0.34425 0.34523 0.34830 0.35110 0.35195 0.35219 0.35222 0.35253 0.35260 0.35269 0.35272 0.35274 0.35311 0.35348 0.35426 0.35817 0.36383 0.36703 0.36903 0.38122 0.41355 0.42263 0.42385 0.42592 0.43138 0.43286 0.43599 0.45792 0.46089 0.46376 0.46463 0.46495 0.46543 0.47321 0.47515 0.48285 0.48735 0.49311 0.50162 0.51340 0.52494 0.52831 0.53288 0.56114 RFO step: Lambda=-5.55300569D-08. 1 2 3 0.00140523 0.00000102 0.00000000 0.00000051 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 R53 R54 R55 R56 R57 R58 R59 R60 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 2.64978 2.78561 2.66285 1.86990 2.79953 2.79129 2.79292 2.61924 2.83488 2.84163 2.88895 2.83457 2.68199 2.69516 2.93110 2.09753 2.08347 2.68622 2.68591 2.69059 2.68921 2.66972 2.07032 2.65397 2.07027 2.08906 2.08923 2.08714 2.67772 2.68055 2.66952 2.07542 2.66828 2.06698 2.06755 2.06813 2.66491 2.06936 2.66853 2.07166 2.90055 2.11126 2.08748 2.09257 2.09527 2.67088 2.66611 2.07040 2.67415 2.07110 2.67221 2.07141 2.06719 2.07082 2.08659 2.11557 2.08824 2.08728 2.11606 2.08564 2.05612 1.93030 1.97312 1.97524 1.95151 2.13875 2.14015 2.00370 2.14041 2.13976 2.00300 2.13060 2.10294 2.04892 1.99316 1.88797 1.92304 1.88058 1.91853 1.85466 2.09142 2.12306 2.06763 2.10616 2.11896 2.05658 2.12783 2.07912 2.07603 2.12101 2.07905 2.08309 1.94124 1.93058 1.93938 1.88472 1.87871 1.88702 2.17592 2.01761 2.08964 2.10315 2.08184 2.09819 2.10220 2.08345 2.09753 2.08434 2.08371 2.11508 2.09429 2.11810 2.07080 2.11428 2.07617 2.09273 2.11432 2.08925 2.07938 1.93227 1.96884 1.90037 1.90420 1.88793 1.86749 1.85443 1.92905 1.91229 1.92047 1.94768 1.89989 2.13558 2.03754 2.11006 2.11272 2.08830 2.08215 2.10003 2.08855 2.09461 2.09910 2.08925 2.09484 2.07032 2.08283 2.12998 2.08184 2.10084 2.10050 1.91669 1.98215 1.91091 1.88688 1.88333 1.88110 1.91237 1.97191 1.92903 1.88679 1.87822 1.88265 -0.02107 3.12820 -3.12177 1.07832 -1.01528 -0.02277 3.11498 2.64625 -1.49745 0.57289 -1.39560 0.74389 2.81423 -0.97792 1.13703 -3.04279 3.05169 -1.11654 0.98682 3.02856 -1.14977 0.96164 -1.00217 1.10269 -3.06909 0.17955 -2.95533 -2.92321 0.22510 0.89479 -2.28878 -2.28283 0.81678 -2.40094 0.79103 0.77671 -2.31450 -2.04906 2.14055 0.12004 1.08630 -1.00728 -3.02779 0.85057 -2.35094 -2.28479 0.79688 3.12077 0.00098 0.01993 -3.09986 -3.12977 0.02045 -0.02825 3.12197 1.09009 -3.09869 -1.00261 -3.09538 -1.00098 1.09510 -1.08141 1.01299 3.10907 -3.11921 0.02280 -0.02640 3.11560 3.11371 -0.02343 0.02183 -3.11531 3.10003 -0.03868 0.01627 -3.12244 -3.10721 0.05786 -0.02390 3.14118 0.00110 -3.12922 3.12092 -0.00939 0.01548 -3.12532 -3.13476 0.00762 3.13490 -0.01818 -0.01467 3.11544 3.14087 -0.00149 0.00655 -3.13581 -3.13174 0.01386 0.00944 -3.12815 -0.00459 -3.14025 3.13251 -0.00314 -0.00091 -3.14057 3.13777 -0.00188 0.01623 -3.12541 3.13447 -0.00718 3.10413 -1.09036 1.02062 0.92744 3.01614 -1.15606 -1.09818 0.99052 3.10150 -3.13403 -0.00362 0.00378 3.13418 -0.00839 -3.13848 3.12728 -0.00280 -0.00733 3.13908 3.13232 -0.00446 -0.00023 3.13655 3.14142 -0.00499 -0.00003 -0.00005 -0.00002 -0.00001 0.00000 0.00001 -0.00001 -0.00004 -0.00003 -0.00003 0.00001 0.00000 0.00001 -0.00002 -0.00001 0.00001 -0.00002 -0.00001 -0.00001 -0.00002 -0.00002 -0.00003 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00001 -0.00001 0.00000 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00003 0.00002 0.00005 -0.00003 -0.00002 0.00000 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-0.00003 -0.00001 0.00005 -0.00004 0.00001 0.00002 -0.00003 -0.00001 -0.00001 0.00002 0.00000 -0.00003 0.00002 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00003 -0.00005 0.00000 0.00001 0.00003 -0.00001 0.00001 -0.00001 0.00007 -0.00002 -0.00002 -0.00004 -0.00071 -0.00055 0.00082 0.00091 0.00094 -0.00022 -0.00016 0.00142 0.00149 0.00149 0.00103 0.00111 0.00110 -0.00044 -0.00044 -0.00049 -0.00011 -0.00011 -0.00016 0.00074 0.00072 0.00072 0.00033 0.00031 0.00031 0.00001 0.00002 -0.00042 -0.00041 -0.00086 -0.00079 -0.00047 -0.00040 0.00110 0.00106 0.00070 0.00066 -0.00031 -0.00029 -0.00022 -0.00031 -0.00030 -0.00022 0.00022 0.00033 0.00022 0.00034 0.00021 0.00036 0.00014 0.00029 -0.00023 -0.00018 -0.00016 -0.00011 -0.00004 -0.00007 -0.00010 -0.00016 -0.00019 -0.00022 -0.00017 -0.00020 -0.00023 0.00005 0.00004 0.00009 0.00007 0.00003 -0.00008 0.00000 -0.00011 -0.00002 -0.00011 -0.00013 -0.00022 -0.00003 0.00003 0.00008 0.00014 0.00003 0.00005 -0.00013 -0.00011 0.00002 -0.00005 -0.00003 -0.00010 -0.00001 -0.00003 -0.00018 -0.00020 0.00000 0.00007 0.00016 0.00022 -0.00005 -0.00012 -0.00004 -0.00010 -0.00005 -0.00009 0.00006 0.00002 0.00007 0.00005 0.00016 0.00014 0.00003 0.00002 -0.00003 -0.00004 0.00071 0.00075 0.00074 0.00067 0.00070 0.00069 0.00066 0.00070 0.00069 0.00000 0.00002 0.00006 0.00008 0.00002 0.00001 0.00006 0.00005 0.00005 0.00001 0.00006 0.00003 -0.00009 -0.00006 -0.00008 -0.00005 2.64971 2.78549 2.66275 1.86989 2.79957 2.79133 2.79292 2.61920 2.83469 2.84163 2.88899 2.83454 2.68207 2.69513 2.93104 2.09759 2.08341 2.68616 2.68589 2.69059 2.68918 2.66961 2.07034 2.65399 2.07028 2.08906 2.08923 2.08714 2.67778 2.68051 2.66953 2.07544 2.66826 2.06699 2.06755 2.06812 2.66491 2.06937 2.66850 2.07168 2.90052 2.11125 2.08748 2.09257 2.09529 2.67088 2.66610 2.07040 2.67414 2.07109 2.67218 2.07141 2.06718 2.07080 2.08658 2.11556 2.08824 2.08727 2.11606 2.08563 2.05608 1.93033 1.97293 1.97520 1.95138 2.13890 2.13991 2.00379 2.14053 2.13971 2.00292 2.13067 2.10296 2.04884 1.99333 1.88779 1.92307 1.88058 1.91849 1.85467 2.09146 2.12302 2.06764 2.10617 2.11894 2.05659 2.12788 2.07905 2.07605 2.12105 2.07905 2.08305 1.94130 1.93045 1.93944 1.88473 1.87870 1.88703 2.17592 2.01765 2.08959 2.10318 2.08185 2.09816 2.10219 2.08342 2.09757 2.08436 2.08377 2.11500 2.09430 2.11799 2.07090 2.11427 2.07610 2.09281 2.11432 2.08923 2.07939 1.93242 1.96880 1.90030 1.90420 1.88783 1.86754 1.85439 1.92915 1.91222 1.92037 1.94783 1.89986 2.13557 2.03759 2.11002 2.11273 2.08832 2.08212 2.10002 2.08853 2.09463 2.09910 2.08922 2.09486 2.07033 2.08283 2.12997 2.08184 2.10084 2.10050 1.91672 1.98209 1.91090 1.88689 1.88336 1.88109 1.91238 1.97191 1.92910 1.88678 1.87820 1.88262 -0.02178 3.12766 -3.12095 1.07923 -1.01435 -0.02299 3.11482 2.64767 -1.49596 0.57438 -1.39456 0.74500 2.81533 -0.97836 1.13659 -3.04328 3.05158 -1.11665 0.98667 3.02930 -1.14904 0.96235 -1.00183 1.10301 -3.06878 0.17956 -2.95531 -2.92363 0.22468 0.89393 -2.28958 -2.28330 0.81638 -2.39984 0.79210 0.77741 -2.31384 -2.04937 2.14026 0.11982 1.08599 -1.00757 -3.02801 0.85079 -2.35061 -2.28457 0.79722 3.12098 0.00135 0.02006 -3.09957 -3.13000 0.02026 -0.02841 3.12186 1.09005 -3.09876 -1.00271 -3.09554 -1.00117 1.09488 -1.08158 1.01279 3.10884 -3.11916 0.02283 -0.02632 3.11567 3.11374 -0.02351 0.02183 -3.11542 3.10001 -0.03879 0.01614 -3.12267 -3.10725 0.05789 -0.02382 3.14132 0.00112 -3.12917 3.12079 -0.00950 0.01550 -3.12538 -3.13479 0.00752 3.13489 -0.01821 -0.01485 3.11524 3.14087 -0.00142 0.00671 -3.13558 -3.13179 0.01375 0.00940 -3.12825 -0.00464 -3.14034 3.13257 -0.00313 -0.00085 -3.14052 3.13793 -0.00174 0.01626 -3.12539 3.13443 -0.00722 3.10484 -1.08961 1.02136 0.92811 3.01684 -1.15537 -1.09752 0.99121 3.10219 -3.13403 -0.00361 0.00384 3.13426 -0.00837 -3.13847 3.12734 -0.00276 -0.00729 3.13909 3.13238 -0.00443 -0.00032 3.13649 3.14134 -0.00504 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000053 0.000009 0.005817 0.001405 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.208072e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 R57 R58 R59 R60 1 1 2 2 3 3 3 4 4 4 5 5 6 6 7 7 7 8 8 9 9 10 10 11 11 12 12 12 13 13 14 14 15 15 16 17 18 18 19 19 20 20 20 21 21 22 23 23 24 24 25 25 26 27 28 28 28 29 29 29 13 21 22 58 20 28 29 5 6 8 7 9 10 11 12 30 31 14 15 18 19 16 32 17 33 34 35 36 16 17 22 37 23 38 39 40 24 41 25 42 21 43 44 45 46 26 26 47 27 48 27 49 50 51 52 53 54 55 56 57 1.4022 1.4741 1.4091 0.9895 1.4814 1.4771 1.4779 1.386 1.5002 1.5037 1.5288 1.5 1.4192 1.4262 1.5511 1.11 1.1025 1.4215 1.4213 1.4238 1.4231 1.4128 1.0956 1.4044 1.0955 1.1055 1.1056 1.1045 1.417 1.4185 1.4127 1.0983 1.412 1.0938 1.0941 1.0944 1.4102 1.0951 1.4121 1.0963 1.5349 1.1172 1.1046 1.1073 1.1088 1.4134 1.4108 1.0956 1.4151 1.096 1.4141 1.0961 1.0939 1.0958 1.1042 1.1195 1.105 1.1045 1.1198 1.1037 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 13 22 20 20 28 5 5 6 4 4 7 4 4 10 5 5 5 12 12 30 4 4 14 5 5 18 6 6 16 6 6 17 7 7 7 34 34 35 1 1 16 8 8 22 8 8 23 10 10 13 11 11 13 9 9 24 9 9 25 3 3 3 21 21 43 1 1 1 20 20 45 2 2 14 15 15 26 18 18 27 19 19 27 22 22 23 24 24 25 3 3 3 52 52 53 3 3 3 55 55 56 1 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 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 20 20 20 21 21 21 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 28 28 28 29 29 29 29 29 29 21 58 28 29 29 6 8 8 7 9 9 10 11 11 12 30 31 30 31 31 14 15 15 18 19 19 16 32 32 17 33 33 34 35 36 35 36 36 16 17 17 22 37 37 23 38 38 13 39 39 13 40 40 24 41 41 25 42 42 21 43 44 43 44 44 20 45 46 45 46 46 14 26 26 26 47 47 27 48 48 27 49 49 23 50 50 25 51 51 52 53 54 53 54 54 55 56 57 56 57 57 117.807 110.5978 113.0512 113.1727 111.8135 122.5414 122.6214 114.8034 122.6364 122.5992 114.7634 122.0746 120.4895 117.3944 114.1999 108.1727 110.1823 107.7493 109.9238 106.2641 119.8297 121.6427 118.4665 120.6739 121.4072 117.8335 121.916 119.1247 118.9478 121.5246 119.121 119.3525 111.2248 110.6138 111.1185 107.9864 107.6419 108.1182 124.6709 115.6004 119.7273 120.5018 119.2808 120.2174 120.4473 119.3728 120.1794 119.4237 119.3879 121.1851 119.9939 121.3582 118.6479 121.1393 118.9559 119.9045 121.1415 119.7054 119.1396 110.711 112.8063 108.883 109.1028 108.1703 106.9994 106.2511 110.5266 109.5661 110.0347 111.5938 108.8556 122.3596 116.7427 120.8973 121.05 119.6508 119.2984 120.3227 119.665 120.0122 120.2696 119.7051 120.0253 118.6207 119.3373 122.0388 119.2808 120.369 120.3497 109.8184 113.5686 109.4868 108.1101 107.9071 107.7791 109.5709 112.9823 110.5253 108.1054 107.614 107.8682 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 21 21 13 13 13 58 58 28 28 28 29 29 29 20 20 20 29 29 29 20 20 20 28 28 28 6 6 8 8 5 5 8 8 5 5 6 6 4 4 4 9 9 9 4 4 7 7 4 4 11 11 4 4 10 10 5 5 5 30 30 30 31 31 31 4 4 15 15 4 4 14 14 5 5 19 19 5 5 18 18 6 6 32 32 6 6 33 33 1 1 17 17 1 1 16 16 8 8 37 37 8 8 38 38 9 9 41 41 9 9 42 42 3 3 3 43 43 43 44 44 44 2 2 14 14 15 15 47 47 18 18 48 48 19 19 49 1 1 1 1 1 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 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 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 20 20 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 13 13 21 21 21 22 22 20 20 20 20 20 20 28 28 28 28 28 28 29 29 29 29 29 29 5 5 5 5 6 6 6 6 8 8 8 8 7 7 7 7 7 7 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 12 14 14 14 14 15 15 15 15 18 18 18 18 19 19 19 19 16 16 16 16 17 17 17 17 16 16 16 16 17 17 17 17 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 21 21 21 21 21 21 21 21 21 26 26 26 26 26 26 26 26 27 27 27 27 27 27 27 16 17 20 45 46 14 26 21 43 44 21 43 44 52 53 54 52 53 54 55 56 57 55 56 57 7 9 7 9 10 11 10 11 14 15 14 15 12 30 31 12 30 31 18 19 18 19 16 32 16 32 17 33 17 33 34 35 36 34 35 36 34 35 36 22 37 22 37 23 38 23 38 24 41 24 41 25 42 25 42 13 39 13 39 13 40 13 40 10 39 10 39 11 40 11 40 2 26 2 26 26 47 26 47 27 48 27 48 27 49 27 49 1 45 46 1 45 46 1 45 46 23 50 23 50 22 50 22 50 25 51 25 51 24 51 24 -1.2072 179.2329 -178.8643 61.7832 -58.1715 -1.3044 178.475 151.6188 -85.7976 32.824 -79.9619 42.6216 161.2433 -56.0308 65.1471 -174.3391 174.8492 -63.9729 56.5409 173.5239 -65.8767 55.0977 -57.4199 63.1795 -175.8461 10.2873 -169.3277 -167.4879 12.8971 51.2679 -131.1376 -130.7963 46.7983 -137.5636 45.3229 44.5025 -132.6111 -117.4023 122.6445 6.8776 62.2405 -57.7127 -173.4795 48.7341 -134.6992 -130.9089 45.6578 178.8071 0.0564 1.1417 -177.609 -179.3229 1.1715 -1.6186 178.8758 62.4575 -177.5419 -57.4455 -177.3523 -57.3517 62.7447 -61.9605 58.0401 178.1365 -178.7176 1.3061 -1.5129 178.5109 178.4025 -1.3426 1.2508 -178.4942 177.6185 -2.2164 0.932 -178.9029 -178.0303 3.3154 -1.3694 179.9763 0.0628 -179.291 178.8156 -0.5382 0.8869 -179.0678 -179.6086 0.4367 179.6165 -1.0417 -0.8406 178.5013 179.9586 -0.0854 0.3754 -179.6686 -179.4352 0.7944 0.5408 -179.2296 -0.2632 -179.9231 179.4798 -0.1801 -0.0522 -179.9412 179.7811 -0.1079 0.93 -179.073 179.5918 -0.4112 177.8534 -62.4731 58.4775 53.1387 172.8121 -66.2373 -62.9211 56.7524 177.703 -179.5665 -0.2076 0.2163 179.5752 -0.4809 -179.8217 179.1801 -0.1607 -0.4202 179.8558 179.4685 -0.2556 -0.013 179.7111 179.99 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 358.2836999999997 AuxInfo=1/0/N:12,28,29,7,27,24,25,23,18,19,15,26,10,11,16,17,20,21,14,9,6,8,22,13,5,4,3,2,1/E:(2,3)(6,7)(9,10)(13,14)(15,16)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,19.3,20.3,21.3,22.3,23.3,24.3,25.3,26.3/rA:58OONC3C3C3CC3C3C3C3CC3C3C3C3C3C3C3CCC3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s4;s5;s6;s6;s7;s1;s8;s8;s10s13;s11s13;s9;s9;s3;s1s20;s2s14;s15;s18;s19;s22s23;s24s25;s3;s3;s7;s7;s10;s11;s12;s12;s12;s14;s15;s16;s17;s18;s19;s20;s20;s21;s21;s23;s24;s25;s26;s27;s28;s28;s28;s29;s29;s29;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3096674 0.0683098 0.0624176 -9.94350 -9.91554 -9.90828 -9.90713 -9.90171 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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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 28 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 29 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 46 H 1S 2S 47 H 1S 2S 48 H 1S 2S 49 H 1S 2S 50 H 1S 2S 51 H 1S 2S 52 H 1S 2S 53 H 1S 2S 54 H 1S 2S 55 H 1S 2S 56 H 1S 2S 57 H 1S 2S 58 H 1S 2S 1 1.9163 -1.4791 -1.3963 2.7946 -151.8658 -184.7873 -153.5830 1.9922 -6.3247 2.3284 11.5462 -21.3753 9.8290 1.9922 -6.3247 2.3284 101.3733 -16.7145 7.0346 -13.6175 -3.9250 -7.0796 -47.3670 16.3560 26.3435 6.9950 -16451.6938 -3428.3051 -1304.2722 26.4230 -160.6059 -18.4061 83.3102 59.1686 -87.3522 -3910.0942 -3174.7386 -775.5110 113.1499 -63.7695 -28.2234 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 358.2836999999997 AuxInfo=1/0/N:12,28,29,7,27,24,25,23,18,19,15,26,10,11,16,17,20,21,14,9,6,8,22,13,5,4,3,2,1/E:(2,3)(6,7)(9,10)(13,14)(15,16)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,19.3,20.3,21.3,22.3,23.3,24.3,25.3,26.3/rA:58OONC3C3C3CC3C3C3C3CC3C3C3C3C3C3C3CCC3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s4;s5;s6;s6;s7;s1;s8;s8;s10s13;s11s13;s9;s9;s3;s1s20;s2s14;s15;s18;s19;s22s23;s24s25;s3;s3;s7;s7;s10;s11;s12;s12;s12;s14;s15;s16;s17;s18;s19;s20;s20;s21;s21;s23;s24;s25;s26;s27;s28;s28;s28;s29;s29;s29;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2741670 0.0664909 0.0566614 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= 323 323 325 325 326 MxSgAt= 58 MxSgA2= 58. 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 58 58 58 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 58 58 58 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 58 58 58 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 58 58 58 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 58 58 58 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 58 58 58 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 58 58 58 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 58 58 58 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 58 58 58 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 58 58 58 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 58 58 58 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 58 58 58 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 58 58 58 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 58 58 58 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 58 58 58 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 58 58 58 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= 27028 NPrTT= 137199 LenC2= 20501 LenP2D= 61563. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 348 RedAO= T EigKep= 5.83D-04 NBF= 348 NBsUse= 348 1.00D-06 EigRej= -1.00D+00 NBFU= 348 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= 324 324 324 324 324 MxSgAt= 58 MxSgA2= 58. 1 Closed 1 0 1 -1211.14526920236 -1211.32415721999 -0.178888017628 -1211.61842223717 -0.294265017186 -1211.62446019726 -0.006037960084 -1211.64725492960 -0.022794732346 -1211.64911660727 -0.001861677667 -1211.64926558752 -0.000148980246 -1211.64928858112 -0.000022993604 -1211.64957271033 -0.000284129214 -1211.64957339052 -0.000000680192 -1211.64957389165 -0.000000501123 -1211.64957446014 -0.000000568489 -1211.64957452525 -0.000000065115 -1211.64957452850 -0.000000003245 -1211.64957452926 -0.000000000759 -1211.64957452924 0.000000000012 -1211.64957452930 -0.000000000059 -1211.64957453 17 1.207474425966e+03 -8.008204272344e+03 2.994933122708e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=1865496243. IVT= 388242 IEndB= 388242 NGot= 2818572288 MDV= 974330146 LenX= 974330146 LenY= 974208601 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 60726 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 7.53948284e-01 -5.81915322e-01 -5.49333733e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 8 8 7 6 6 6 6 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 1 0.008056145 -0.007444861 0.035974717 -0.010581574 0.027753393 -0.015196509 -0.001394632 0.005224524 -0.003514297 -0.036301962 -0.020303838 -0.004982668 0.008126715 0.001649080 0.001296472 -0.004630918 0.003511711 -0.002199445 0.009824781 0.006859646 0.011041729 0.026621747 -0.042665013 -0.001977624 0.037441050 -0.001112500 0.002690577 0.005637362 0.000530748 -0.006360644 0.006227223 -0.002203968 0.009596934 -0.000576627 -0.005631943 -0.007129747 0.003131450 0.000155492 -0.006394425 -0.001258393 0.011860248 -0.012364438 -0.007177574 0.012535429 0.026193924 -0.009946942 0.001950103 -0.019567314 -0.000927356 -0.003927387 0.017306109 -0.012956489 0.002310921 -0.019988850 -0.015936255 -0.002152293 0.017093421 -0.006885819 0.002060275 0.003992775 0.011795250 0.004478198 -0.011976765 0.002408602 -0.008753515 0.011238821 -0.002809342 0.004458438 0.006179986 -0.005795516 0.001363159 -0.011804617 -0.007568247 -0.000941074 0.010818768 -0.008056181 0.016220851 0.004979720 -0.013374568 0.001853186 -0.001505688 0.000442865 0.011226022 0.000046129 0.003633344 0.008218906 -0.014753347 -0.006639578 -0.001272251 0.001408961 0.007714446 0.000622547 0.002775448 -0.004281944 0.000817282 -0.003921900 -0.004576307 0.000354285 0.002929675 0.004799129 0.004199827 -0.001767242 0.002387687 -0.006839694 -0.001617741 -0.005972231 0.000896491 -0.004141279 0.002794210 -0.004356303 -0.005808269 0.002016601 -0.005334905 0.002634400 0.006137466 0.000029106 -0.002460297 0.005422233 -0.000723390 0.003721383 0.005891576 -0.000093657 -0.002980174 0.005149201 -0.000744566 0.003911634 0.005509080 -0.013100886 0.004135342 -0.001161673 0.004856027 0.002575697 -0.003806753 0.004072200 -0.003306048 0.004480990 -0.001005412 -0.009690802 -0.002504063 0.003534394 0.004929041 -0.003268887 0.001204369 -0.006138669 -0.004303509 0.000236708 0.005482964 -0.002019385 0.005274063 -0.002830530 -0.006765738 0.001080617 -0.000564063 -0.002484667 0.002328083 0.005262818 0.008965464 -0.010540144 0.005816913 0.002846311 0.001757630 -0.004973458 0.005198831 0.003424849 -0.000658766 0.003473149 -0.014203336 0.002759228 -0.005819760 -0.002107868 -0.001195283 0.003649981 -0.003450004 -0.015022690 0.042665013 0.009633828 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1211.69674972548 -1211.69678281622 -0.000033090741 -1211.69678220695 0.000000609272 -1211.69678300781 -0.000000800857 -1211.69678303175 -0.000000023945 -1211.69678304520 -0.000000013450 -1211.69678304577 -0.000000000561 -1211.69678304581 -0.000000000049 -1211.69678304585 -0.000000000031 -1211.69678305 9 1.205387986617e+03 -7.884369971052e+03 2.934264467321e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=1865496243. IVT= 388242 IEndB= 388242 NGot= 2818572288 MDV= 974330146 LenX= 974330146 LenY= 974208601 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 60726 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 V V V V V V V V V V V V V V V V V V V V V V V -18.790819 -18.786365 -13.996791 -9.964014 -9.961779 -9.952024 -9.925365 -9.915749 -9.915098 -9.913484 -9.911530 -9.909937 -9.909546 -9.909293 -9.906801 -9.906328 -9.903729 -9.902859 -9.901918 -9.901598 -9.901143 -9.900915 -9.900610 -9.900257 -9.898360 -9.897323 -9.893334 -9.892190 -9.880505 -0.966981 -0.963197 -0.841266 -0.788000 -0.773717 -0.768165 -0.736261 -0.704422 -0.691933 -0.675996 -0.671726 -0.668043 -0.665030 -0.660173 -0.641252 -0.630667 -0.596280 -0.576883 -0.557496 -0.551543 -0.547181 -0.537085 -0.531920 -0.524118 -0.517558 -0.492556 -0.482525 -0.474042 -0.445025 -0.442219 -0.441749 -0.428133 -0.425901 -0.414998 -0.408966 -0.400522 -0.399912 -0.398725 -0.396723 -0.393978 -0.387815 -0.378392 -0.375008 -0.369701 -0.365447 -0.363314 -0.352499 -0.351282 -0.349277 -0.340109 -0.336238 -0.330916 -0.328341 -0.325960 -0.323079 -0.319762 -0.316230 -0.310421 -0.308612 -0.306372 -0.300896 -0.295254 -0.289410 -0.282808 -0.279186 -0.277155 -0.271655 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0.423312 0.428452 0.429983 0.435501 0.439136 0.447887 0.451847 0.452314 0.456405 0.465153 0.468788 0.472178 0.476561 0.486157 0.497571 0.507187 0.512956 0.520734 0.527349 0.538916 0.553082 0.558889 0.562170 0.576155 0.586001 0.595689 0.607133 0.610486 0.613107 0.625670 0.627234 0.631410 0.635535 0.636545 0.644809 0.648841 0.665129 0.666033 0.674089 0.684103 0.693336 0.702382 0.716486 0.726036 0.733045 0.740972 0.751917 0.761330 0.787711 0.795006 0.816675 0.840521 0.851387 0.862491 0.872556 0.882684 0.889420 0.899134 0.913653 0.914584 0.920971 0.925602 0.929702 0.938476 0.946992 0.957985 0.964700 0.972296 0.977800 0.984482 0.988529 1.004462 1.009505 1.016108 1.036870 1.046247 1.054545 1.064757 1.069393 1.077490 1.080853 1.095039 1.101668 1.112313 1.115778 1.128659 1.134301 1.140760 1.148881 1.157296 1.171340 1.175553 1.188092 1.196611 1.202826 1.217244 1.234479 1.245032 1.254333 1.267880 1.290254 1.293527 1.311568 1.357394 1.378061 1.396652 1.404709 1.449158 1.472676 1.481767 1.511955 1.520047 1.728991 1.814475 22.275715 22.402641 22.427833 22.494829 22.522304 22.546383 22.552669 22.562181 22.573591 22.578898 22.586423 22.599704 22.611826 22.634329 22.639744 22.656998 22.667535 22.678598 22.690469 22.701242 22.707582 22.730518 22.784528 22.788925 22.796215 22.807579 31.510136 41.526625 41.569929 29.116035 29.117005 22.050534 15.956764 15.956832 15.958248 15.957519 15.957799 15.957994 15.954147 15.954217 15.953983 15.954843 15.953780 15.954071 15.954114 15.954317 15.955646 15.956090 15.954254 15.955670 15.955723 15.954523 15.953141 15.954249 15.954670 15.956902 15.954026 15.957428 2.526675 2.580376 1.756112 1.478876 1.500178 1.540763 1.523310 1.564381 1.543319 1.606925 1.566314 1.600959 1.704960 1.675667 1.418442 1.648122 1.585765 1.494419 1.570648 1.465911 1.471032 1.485334 1.615019 1.448355 1.503565 1.380903 1.354170 1.309730 1.253081 1.171395 1.174003 1.319487 1.275007 1.312893 1.304866 1.332210 1.271171 1.238407 1.340264 1.188075 1.264623 1.228115 1.194306 1.207048 1.257655 1.191366 1.269065 1.080981 1.302074 1.210491 1.418038 1.345755 1.179105 1.462106 1.514295 1.078130 1.266201 1.431514 1.416459 1.406598 1.422983 1.440515 1.341442 1.497219 1.770599 1.734619 1.506435 1.247544 1.138293 1.183135 1.155886 1.529000 1.655576 1.445635 1.675570 1.457053 1.366393 1.430040 1.451755 1.503162 1.570407 1.684791 1.448679 1.929228 1.161613 1.133014 1.279268 1.254178 1.462578 1.477901 1.628628 1.391015 1.219188 1.520928 1.219623 1.317674 1.181159 1.155154 1.345450 1.231509 1.258041 1.194156 1.189705 1.246593 1.326838 1.170296 1.375551 1.061816 1.263210 1.181817 1.478510 1.241321 2.074675 1.176499 1.285713 1.448570 1.312151 1.256525 1.169265 1.136703 1.817614 1.289774 1.211040 1.266636 1.357207 1.164756 1.455661 1.262458 1.297047 1.283816 1.716721 1.427417 1.184967 1.298313 1.307271 1.529154 1.438681 1.434980 1.385011 1.352961 1.349342 1.595942 1.278835 1.434533 1.575007 1.397100 1.699960 1.481772 1.513381 1.562352 1.538420 1.688820 1.429669 1.498466 1.594251 2.133952 1.603118 1.720806 1.739169 1.579631 2.098164 1.719457 2.251304 1.749952 1.652184 1.699643 1.924581 1.569270 1.888800 1.983743 1.613444 2.046834 1.919093 2.049633 1.977363 2.065655 2.033314 1.798939 1.902411 2.250415 1.824044 2.144153 1.837100 2.081794 1.876301 1.976342 2.082417 2.265371 1.953047 2.102073 1.948326 2.117148 2.113399 2.178346 2.179253 2.142384 2.038625 2.159236 2.139681 2.574026 1.982382 2.380714 2.243803 2.074187 2.335153 2.398076 2.348098 2.917796 2.350345 2.698728 2.218693 2.275601 2.228419 2.173643 2.170073 2.574164 1.903748 2.527756 2.552694 2.239409 2.289069 2.583215 2.443681 2.308557 2.464716 2.281623 2.484167 2.781679 2.723736 2.769410 2.739391 2.659370 2.831106 2.793394 2.817974 2.885800 2.713213 2.920903 2.871283 2.873001 2.913020 2.861515 2.750284 2.802516 2.913453 2.940029 2.806889 2.732866 2.911260 2.621919 2.843529 2.787390 3.009832 2.972314 2.623708 2.814456 3.003347 2.602587 2.687984 2.728556 2.589944 2.636800 2.658065 2.726185 2.688328 2.693678 2.638064 2.833338 2.787030 2.784568 2.741829 2.865791 2.837335 2.988515 2.806160 2.681286 2.767478 2.870635 2.790986 2.883277 3.290058 2.824091 2.782678 2.916271 3.480628 2.936638 3.027075 2.976214 5.085301 5.367238 57.409634 57.406284 57.405416 57.398596 57.413220 57.393676 57.404901 57.406297 57.407894 57.407532 57.397036 57.403720 57.400644 57.403503 57.387573 57.380462 57.395850 57.400072 57.395942 57.403226 57.402240 57.399886 57.381601 57.378876 57.382805 57.406910 80.072575 105.845384 105.841343 1.205387986617D+03 PT23700.400S 2017-04-14T05:00:56.000+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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|28 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|29 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S|49 H 1S|2S|50 H 1S|2S|51 H 1S|2S|52 H 1S|2S|53 H 1S|2S|54 H 1S|2S|55 H 1S|2S|56 H 1S|2S|57 H 1S|2S|58 H 1S|2S 1.13218 0.85950 0.93407 0.89070 1.00914 1.24902 1.22418 0.18021 0.41687 0.36001 1.13223 0.85949 0.94692 0.88086 1.28814 1.20473 0.99361 0.49444 0.41540 0.19748 1.15938 0.83092 0.83626 0.71832 0.96915 1.12275 0.93117 0.13091 0.27853 0.07347 1.17429 0.81376 0.74109 0.52388 0.91088 0.90534 0.80171 -0.08119 -0.00560 0.31888 1.17442 0.81378 0.75005 0.44973 0.89921 0.89948 0.76914 -0.08738 -0.09761 0.25670 1.17425 0.81376 0.75148 0.43707 0.92369 0.79688 0.92617 -0.15809 0.20830 -0.25123 1.17422 0.81411 0.72201 0.68109 0.93799 0.87216 0.88196 0.19957 0.14794 0.10148 1.17430 0.81370 0.75608 0.41081 0.80180 0.89367 0.93918 0.10754 -0.11935 -0.26909 1.17429 0.81371 0.75520 0.42752 0.92425 0.77773 0.93716 -0.14425 0.19154 -0.23397 1.17435 0.81388 0.75026 0.55143 0.92491 0.76994 0.93658 0.07625 0.23736 0.18417 1.17436 0.81394 0.75213 0.53824 0.92709 0.76833 0.93536 0.08994 0.23883 0.14620 1.17422 0.81431 0.72748 0.68004 0.92805 0.92431 0.87028 0.23086 0.22929 0.13886 1.17437 0.81397 0.77609 0.26899 0.77982 0.82356 0.96941 -0.04165 0.18633 -0.10447 1.17423 0.81393 0.74090 0.55060 0.84588 0.90080 0.93517 0.24769 0.12263 0.29397 1.17428 0.81398 0.74752 0.53573 0.81965 0.90751 0.93328 0.20916 0.11058 0.18532 1.17426 0.81402 0.74628 0.52912 0.93723 0.80354 0.92434 0.06476 0.27655 0.12260 1.17430 0.81404 0.74824 0.53406 0.92795 0.79071 0.93239 0.06382 0.24480 0.16330 1.17433 0.81392 0.75191 0.52877 0.93167 0.77824 0.93591 0.07702 0.23170 0.19334 1.17433 0.81395 0.75171 0.53103 0.92789 0.77702 0.93971 0.05187 0.23588 0.20463 1.17429 0.81412 0.73407 0.61611 0.86165 0.92006 0.87543 0.06630 0.21009 0.12335 1.17432 0.81410 0.74605 0.62130 0.86189 0.92324 0.84100 0.07190 0.16782 0.11699 1.17438 0.81390 0.77734 0.26985 0.83726 0.88837 0.84016 0.14107 0.02930 -0.08815 1.17439 0.81406 0.75627 0.50716 0.78536 0.90036 0.93530 0.21132 0.01832 0.10159 1.17438 0.81407 0.75509 0.51176 0.92748 0.76056 0.93803 0.00751 0.24405 0.11501 1.17438 0.81409 0.75552 0.51034 0.93013 0.75966 0.93531 0.04354 0.23664 0.07894 1.17429 0.81410 0.74688 0.54352 0.82793 0.92356 0.90396 0.23483 0.17665 0.04723 1.17437 0.81413 0.75440 0.52070 0.94119 0.76960 0.91786 0.14741 0.23884 -0.02682 1.17425 0.81429 0.73676 0.67107 0.83569 0.93760 0.92536 0.12402 0.20018 0.21157 1.17424 0.81431 0.73485 0.68599 0.94830 0.89376 0.86119 0.22804 0.17842 0.13618 0.51747 0.25223 0.51677 0.25045 0.52074 0.24785 0.51944 0.23878 0.51693 0.25008 0.51565 0.25859 0.51694 0.24817 0.51940 0.25531 0.52036 0.24127 0.52082 0.22617 0.51611 0.23002 0.52163 0.23604 0.52043 0.23394 0.51797 0.28807 0.51778 0.24273 0.51591 0.25566 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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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|28 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|29 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S|49 H 1S|2S|50 H 1S|2S|51 H 1S|2S|52 H 1S|2S|53 H 1S|2S|54 H 1S|2S|55 H 1S|2S|56 H 1S|2S|57 H 1S|2S|58 H 1S|2S 1.13232 0.85936 0.94308 0.90977 0.98636 1.26565 1.17960 0.19615 0.43321 0.36210 1.13231 0.85944 0.94854 0.89995 1.14654 1.11959 1.18667 0.35841 0.38604 0.40445 1.15937 0.83100 0.83065 0.72003 0.94764 0.89483 1.17100 0.13571 0.03648 0.36893 1.17435 0.81377 0.74352 0.47470 0.88797 0.90269 0.80314 -0.09082 -0.06407 0.26190 1.17441 0.81381 0.74473 0.49418 0.88282 0.90802 0.77343 -0.10864 -0.09528 0.23779 1.17433 0.81383 0.74374 0.50350 0.90011 0.82527 0.87967 -0.10630 0.14614 -0.16078 1.17426 0.81414 0.71798 0.71739 0.92588 0.87079 0.87585 0.20355 0.13759 0.11902 1.17438 0.81378 0.74926 0.49426 0.86340 0.89714 0.82736 -0.03253 -0.15780 0.01784 1.17438 0.81381 0.74965 0.48944 0.89988 0.85347 0.83710 -0.11644 -0.01940 -0.00505 1.17439 0.81388 0.74854 0.57890 0.91633 0.79894 0.89323 0.06778 0.22991 0.18924 1.17440 0.81396 0.75249 0.56068 0.92502 0.79652 0.88543 0.06642 0.20604 0.19208 1.17426 0.81434 0.72547 0.68945 0.92775 0.90280 0.86776 0.23473 0.20632 0.14702 1.17446 0.81401 0.77543 0.31870 0.76505 0.84212 0.92233 -0.04973 0.13331 -0.03197 1.17430 0.81397 0.73977 0.57723 0.88432 0.90081 0.85651 0.23152 0.12409 0.29040 1.17436 0.81396 0.74812 0.56859 0.85176 0.93028 0.83741 0.15062 0.15909 0.20226 1.17430 0.81409 0.74283 0.54837 0.92499 0.82855 0.88781 0.05736 0.24344 0.15182 1.17434 0.81408 0.74736 0.55688 0.92062 0.82222 0.88757 0.06537 0.23181 0.16254 1.17440 0.81393 0.75353 0.55914 0.91696 0.84961 0.83926 0.09041 0.20771 0.18218 1.17438 0.81400 0.74967 0.55824 0.91329 0.85399 0.84665 0.06501 0.20201 0.24178 1.17433 0.81415 0.73113 0.64601 0.82956 0.92784 0.87585 0.04355 0.17894 0.16019 1.17443 0.81410 0.74916 0.61496 0.82032 0.92617 0.83343 0.04952 0.17923 0.12249 1.17447 0.81397 0.77389 0.32248 0.89047 0.80362 0.83074 0.00013 0.01940 0.06379 1.17441 0.81412 0.75486 0.52086 0.86559 0.90797 0.83124 0.18818 -0.05601 0.19327 1.17441 0.81412 0.75462 0.52517 0.91020 0.84839 0.84632 0.02058 0.14665 0.18938 1.17441 0.81412 0.75373 0.52999 0.91352 0.85266 0.83843 0.05551 0.17460 0.13466 1.17434 0.81411 0.74795 0.56767 0.85822 0.93657 0.83296 0.16428 0.12515 0.16262 1.17442 0.81416 0.75422 0.54224 0.92771 0.84087 0.83320 0.14450 0.10185 0.11581 1.17431 0.81435 0.73495 0.68324 0.83399 0.90140 0.93575 0.13036 0.18945 0.21650 1.17430 0.81435 0.73445 0.68829 0.93995 0.79975 0.93399 0.21534 0.09014 0.22283 0.51382 0.27395 0.51429 0.23084 0.51693 0.24082 0.51511 0.22917 0.51239 0.27785 0.51152 0.27252 0.51014 0.25157 0.51261 0.24329 0.51597 0.22736 0.51634 0.23412 0.51197 0.23867 0.51626 0.23160 0.51756 0.25476 0.50991 0.28709 0.51430 0.26081 0.51310 0.26391 0.51619 0.27727 0.51622 0.25819 0.51619 0.25851 0.51646 0.26087 0.51139 0.23829 0.51604 0.25740 0.51380 0.25713 0.50926 0.29956 0.51298 0.26444 0.51301 0.26020 0.50827 0.29839 0.51542 0.26492 0.48497 0.16209 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 O O N C C C C 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 H -0.267607 -0.441936 -0.095629 0.092854 0.174743 0.280474 -0.556436 0.352898 0.323166 -0.411143 -0.373031 -0.689910 0.336293 -0.592916 -0.436442 -0.373559 -0.382791 -0.387142 -0.419006 -0.381547 -0.283806 0.307030 -0.194492 -0.229852 -0.241645 -0.383869 -0.248993 -0.614302 -0.613379 0.212235 0.254871 0.242250 0.255716 0.209756 0.215956 0.238290 0.244100 0.256672 0.249536 0.249353 0.252138 0.227679 0.202993 0.224888 0.222989 0.206544 0.225590 0.225294 0.222675 0.250319 0.226562 0.229069 0.191189 0.222579 0.226794 0.193336 0.219660 0.352940 0.00000 1.15533376e+00 -7.65853789e-01 -3.92833458e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.9366 -1.9466 -0.9985 3.6619 -143.9432 -174.6272 -170.3174 4.5527 -5.1239 -4.5946 19.0194 -11.6646 -7.3548 4.5527 -5.1239 -4.5946 109.7247 -88.1409 19.3504 15.4028 -54.7564 3.8381 -38.6069 2.4597 4.1493 8.6719 -17128.8231 -4498.1663 -1091.6757 -41.9018 218.6116 108.1222 -438.9995 347.1244 -361.4773 -3911.5920 -3509.6524 -857.1563 -100.5201 -24.0280 -68.6340 0 -1211.696783 4.341E-9 1.354E-5 14.1404476,-8.6723692,-5.4680784,3.3848264,-3.809503,-3.4160062 C01 [X(C26H29N1O2)] 1.1553338 -0.7658538 -0.3928335 @ 0.000008579 0.000003242 -0.000035961 0.000002852 -0.000022466 0.000000232 -0.000010142 0.000007154 -0.000010948 0.000001619 0.000000565 0.000018433 0.000040454 0.000047263 0.000031267 -0.000034585 0.000013155 0.000013825 0.000017963 -0.000021304 -0.000039005 0.000002980 -0.000031444 -0.000011283 -0.000034568 -0.000011538 -0.000013693 0.000053797 0.000001325 0.000008265 -0.000007856 -0.000006292 -0.000016355 -0.000010277 -0.000000701 0.000006315 0.000030784 -0.000013446 0.000018854 -0.000020541 -0.000002097 0.000010271 -0.000004999 0.000022141 -0.000001999 -0.000043356 -0.000005788 -0.000018224 0.000020112 -0.000011402 -0.000007142 0.000000153 -0.000004409 -0.000002754 0.000004609 0.000011758 -0.000004803 0.000005635 -0.000006479 0.000004181 -0.000029564 0.000015790 0.000050846 0.000011876 0.000016762 -0.000005603 0.000014227 -0.000011602 -0.000006873 -0.000009088 -0.000007381 0.000006665 0.000000264 0.000007818 -0.000005854 -0.000005111 0.000002039 0.000002617 0.000010704 0.000000620 0.000007496 0.000012095 0.000004410 0.000006732 -0.000006227 0.000014778 -0.000015251 -0.000014130 0.000003613 0.000013560 -0.000016260 -0.000009546 -0.000011435 -0.000011074 0.000001024 -0.000007218 0.000001825 0.000003625 -0.000000203 -0.000002214 0.000003408 -0.000000090 0.000003617 0.000005413 0.000009350 0.000008184 0.000000693 -0.000002768 0.000000782 0.000000751 -0.000005446 0.000000133 -0.000003089 0.000001425 0.000003268 0.000003805 0.000003456 -0.000009572 0.000004318 -0.000001033 0.000012185 0.000006972 0.000013351 0.000004693 0.000002429 0.000005353 0.000005411 0.000000035 -0.000007040 -0.000012174 -0.000002266 -0.000007917 0.000014782 -0.000004589 -0.000005385 -0.000017543 -0.000005219 -0.000003724 0.000000590 0.000000211 -0.000001174 0.000002193 -0.000001559 0.000001912 0.000001687 0.000002170 0.000003493 0.000001825 -0.000003481 0.000000087 0.000004241 -0.000001316 -0.000000733 0.000001153 -0.000005400 -0.000000477 -0.000004442 -0.000002989 -0.000005357 0.000000730 -0.000002589 0.000001899 0.000000437 -0.000001579 0.000005486 -0.000003924 -0.000002722 0.000002979 0.000005307 -0.000005418 0.000000113 -0.000004098 0.000000823 0.000007285 358.2836999999997 AuxInfo=1/0/N:12,28,29,7,27,24,25,23,18,19,15,26,10,11,16,17,20,21,14,9,6,8,22,13,5,4,3,2,1/E:(2,3)(6,7)(9,10)(13,14)(15,16)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,19.3,20.3,21.3,22.3,23.3,24.3,25.3,26.3/rA:58OONC3C3C3CC3C3C3C3CC3C3C3C3C3C3C3CCC3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s4;s5;s6;s6;s7;s1;s8;s8;s10s13;s11s13;s9;s9;s3;s1s20;s2s14;s15;s18;s19;s22s23;s24s25;s3;s3;s7;s7;s10;s11;s12;s12;s12;s14;s15;s16;s17;s18;s19;s20;s20;s21;s21;s23;s24;s25;s26;s27;s28;s28;s28;s29;s29;s29;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2151 CBGUSER 000005377 EM64L-G09RevD.01 14-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 168 C1[X(C26H29NO2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 358.2836999999997 0 1 AuxInfo=1/0/N:12,28,29,7,27,24,25,23,18,19,15,26,10,11,16,17,20,21,14,9,6,8,22,13,5,4,3,2,1/E:(2,3)(6,7)(9,10)(13,14)(15,16)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,19.3,20.3,21.3,22.3,23.3,24.3,25.3,26.3/rA:58OONC3C3C3CC3C3C3C3CC3C3C3C3C3C3C3CCC3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s4;s5;s6;s6;s7;s1;s8;s8;s10s13;s11s13;s9;s9;s3;s1s20;s2s14;s15;s18;s19;s22s23;s24s25;s3;s3;s7;s7;s10;s11;s12;s12;s12;s14;s15;s16;s17;s18;s19;s20;s20;s21;s21;s23;s24;s25;s26;s27;s28;s28;s28;s29;s29;s29;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-5324.inp" -scrdir="/scratch/" chk=000005377-Freq.chk nprocshared=12 mem=21GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000005377 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 16 16 14 12 12 12 12 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 1 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 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000255 0.000053 0.067591 0.020397 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.414088e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2533.0207277269 348 812 348 104 104 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 58 58 58 1.00e+00 60 F C26H29NO2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 358.2836999999997 AuxInfo=1/0/N:12,28,29,7,27,24,25,23,18,19,15,26,10,11,16,17,20,21,14,9,6,8,22,13,5,4,3,2,1/E:(2,3)(6,7)(9,10)(13,14)(15,16)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,19.3,20.3,21.3,22.3,23.3,24.3,25.3,26.3/rA:58OONC3C3C3CC3C3C3C3CC3C3C3C3C3C3C3CCC3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s4;s5;s6;s6;s7;s1;s8;s8;s10s13;s11s13;s9;s9;s3;s1s20;s2s14;s15;s18;s19;s22s23;s24s25;s3;s3;s7;s7;s10;s11;s12;s12;s12;s14;s15;s16;s17;s18;s19;s20;s20;s21;s21;s23;s24;s25;s26;s27;s28;s28;s28;s29;s29;s29;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2741670 0.0664909 0.0566614 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= 27028 NPrTT= 137199 LenC2= 20501 LenP2D= 61563. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 348 RedAO= T EigKep= 5.83D-04 NBF= 348 NBsUse= 348 1.00D-06 EigRej= -1.00D+00 NBFU= 348 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= 324 324 324 324 324 MxSgAt= 58 MxSgA2= 58. 1 Closed 1 0 1 -1211.24627781981 -1211.40147738904 -0.155199569233 -1211.66580431286 -0.264326923815 -1211.67686517992 -0.011060867060 -1211.69444310298 -0.017577923066 -1211.69648044584 -0.002037342860 -1211.69663938586 -0.000158940018 -1211.69665783241 -0.000018446548 -1211.69682901118 -0.000171178766 -1211.69682666168 0.000002349500 -1211.69682981381 -0.000003152130 -1211.69682978557 0.000000028238 -1211.69682983320 -0.000000047628 -1211.69682983491 -0.000000001717 -1211.69682983508 -0.000000000163 -1211.69682983513 -0.000000000051 -1211.69682984 16 1.205387861993e+03 -7.884369886597e+03 2.934264467041e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=1865496823. IVT= 388822 IEndB= 388822 NGot= 2818572288 MDV= 974329566 LenX= 974329566 LenY= 974208021 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 60726 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 58. Will process 59 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=11111111 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= 2818571356 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=1865125164. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 60726 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 177 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 174 vectors produced by pass 0 Test12= 2.54D-14 1.00D-09 XBig12= 8.42D+02 1.39D+01. AX will form 174 AO Fock derivatives at one time. 174 vectors produced by pass 1 Test12= 2.54D-14 1.00D-09 XBig12= 1.78D+02 1.71D+00. 174 vectors produced by pass 2 Test12= 2.54D-14 1.00D-09 XBig12= 6.30D-01 5.13D-02. 174 vectors produced by pass 3 Test12= 2.54D-14 1.00D-09 XBig12= 2.44D-04 7.93D-04. 103 vectors produced by pass 4 Test12= 2.54D-14 1.00D-09 XBig12= 3.77D-08 1.91D-05. 12 vectors produced by pass 5 Test12= 2.54D-14 1.00D-09 XBig12= 5.38D-12 1.46D-07. 3 vectors produced by pass 6 Test12= 2.54D-14 1.00D-09 XBig12= 2.12D-15 3.13D-09. InvSVY: IOpt=1 It= 1 EMax= 4.62D-14 Solved reduced A of dimension 814 with 177 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 320.65 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 444.001 -22.733 304.409 -8.019 5.741 213.529 706.870 -59.423 566.868 -30.948 25.509 434.283 (Enter /mnt/data/applications/G09/g09/l716.exe) PT8077.100S 2017-04-14T05:12:22.000+02:00 -18.79081 -18.78637 -13.99679 -9.96401 -9.96178 -9.95202 -9.92536 -9.91575 -9.91509 -9.91349 -9.91153 -9.90994 -9.90955 -9.90929 -9.90679 -9.90632 -9.90372 -9.90286 -9.90192 -9.90159 -9.90115 -9.90091 -9.90061 -9.90026 -9.89836 -9.89733 -9.89334 -9.89220 -9.88050 -0.96698 -0.96320 -0.84127 -0.78800 -0.77372 -0.76816 -0.73626 -0.70442 -0.69194 -0.67600 -0.67172 -0.66804 -0.66504 -0.66017 -0.64125 -0.63067 -0.59628 -0.57688 -0.55750 -0.55154 -0.54718 -0.53708 -0.53192 -0.52412 -0.51756 -0.49255 -0.48252 -0.47405 -0.44503 -0.44222 -0.44175 -0.42813 -0.42590 -0.41500 -0.40897 -0.40052 -0.39991 -0.39872 -0.39672 -0.39398 -0.38781 -0.37840 -0.37502 -0.36970 -0.36544 -0.36331 -0.35250 -0.35128 -0.34928 -0.34011 -0.33624 -0.33091 -0.32834 -0.32596 -0.32308 -0.31976 -0.31623 -0.31042 -0.30861 -0.30637 -0.30090 -0.29525 -0.28941 -0.28281 -0.27918 -0.27715 -0.27165 -0.24061 -0.22886 -0.22425 -0.22074 -0.20670 -0.19039 -0.17290 -0.16677 -0.06578 -0.04001 -0.03750 -0.02966 -0.02256 -0.01918 0.02517 0.03789 0.04304 0.07183 0.08428 0.08976 0.09280 0.09601 0.09896 0.10218 0.10232 0.10844 0.11057 0.11271 0.12020 0.12731 0.13129 0.13323 0.13603 0.13929 0.14149 0.14509 0.14941 0.15091 0.15475 0.15576 0.15792 0.16084 0.16151 0.16719 0.17383 0.17918 0.18047 0.18112 0.18418 0.18698 0.19208 0.20250 0.20310 0.20549 0.21050 0.21141 0.21549 0.21669 0.22142 0.22314 0.23093 0.23211 0.23880 0.24128 0.24915 0.25528 0.25897 0.26331 0.27127 0.27240 0.27333 0.27916 0.28660 0.28938 0.29320 0.30077 0.30363 0.30920 0.31121 0.31776 0.32191 0.32657 0.33041 0.33352 0.33586 0.33803 0.34274 0.34479 0.35063 0.35408 0.35958 0.36231 0.36848 0.36884 0.37064 0.37439 0.37853 0.38046 0.38492 0.39029 0.39537 0.39690 0.40053 0.40296 0.40558 0.41023 0.41748 0.41858 0.41998 0.42332 0.42845 0.43000 0.43551 0.43913 0.44788 0.45185 0.45233 0.45641 0.46517 0.46880 0.47219 0.47657 0.48618 0.49757 0.50718 0.51294 0.52073 0.52735 0.53892 0.55308 0.55889 0.56218 0.57615 0.58600 0.59569 0.60713 0.61052 0.61310 0.62567 0.62724 0.63141 0.63551 0.63655 0.64481 0.64883 0.66514 0.66603 0.67410 0.68410 0.69329 0.70236 0.71649 0.72602 0.73305 0.74097 0.75189 0.76134 0.78770 0.79499 0.81667 0.84052 0.85138 0.86249 0.87256 0.88270 0.88941 0.89913 0.91364 0.91458 0.92096 0.92560 0.92970 0.93847 0.94699 0.95797 0.96469 0.97230 0.97780 0.98449 0.98853 1.00446 1.00951 1.01610 1.03687 1.04625 1.05455 1.06478 1.06940 1.07749 1.08083 1.09503 1.10166 1.11232 1.11578 1.12866 1.13430 1.14076 1.14888 1.15732 1.17135 1.17556 1.18811 1.19661 1.20284 1.21725 1.23450 1.24504 1.25435 1.26788 1.29026 1.29355 1.31156 1.35742 1.37807 1.39666 1.40473 1.44917 1.47265 1.48176 1.51195 1.52005 1.72897 1.81449 22.27571 22.40264 22.42783 22.49483 22.52230 22.54639 22.55266 22.56218 22.57359 22.57890 22.58643 22.59971 22.61183 22.63432 22.63974 22.65700 22.66753 22.67860 22.69047 22.70124 22.70758 22.73052 22.78453 22.78892 22.79622 22.80757 31.51014 41.52663 41.56994 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 O O N C C C C 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 H -0.267641 -0.441955 -0.095748 0.092479 0.174907 0.280273 -0.556469 0.352971 0.323120 -0.410952 -0.373096 -0.689811 0.336380 -0.593035 -0.436435 -0.373601 -0.382789 -0.387332 -0.418611 -0.381588 -0.283727 0.307130 -0.194539 -0.229887 -0.241623 -0.383816 -0.249071 -0.614192 -0.613361 0.212238 0.254936 0.242274 0.255749 0.209758 0.215940 0.238288 0.244132 0.256660 0.249556 0.249332 0.252124 0.227606 0.203009 0.224893 0.222971 0.206537 0.225621 0.225307 0.222655 0.250306 0.226597 0.229046 0.191168 0.222565 0.226793 0.193352 0.219667 0.352943 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 27 28 29 O O N C C C C C C C C C C C C C C C C C C C C C C C C C C -0.267641 -0.089013 -0.095748 0.092479 0.174907 0.280273 -0.089295 0.352971 0.323120 -0.168678 -0.117347 -0.025825 0.336380 -0.348903 -0.179775 -0.124045 -0.133458 -0.135208 -0.191005 0.046313 0.145781 0.307130 0.031083 -0.004581 -0.018969 -0.133510 -0.022473 0.028586 0.026451 0.00000 -1.16297765e+00 -8.26953260e-01 1.97384072e-01 4.44001295e+02 -2.27331370e+01 3.04409414e+02 -8.01926750e+00 5.74118203e+00 2.13528864e+02 -5.7352 -0.0010 -0.0007 0.0006 3.7042 4.2697 17.3982 24.9574 32.0768 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 17.3946 24.9257 32.0307 36.1252 42.3945 49.5135 53.5212 65.3273 66.6616 76.6161 100.4147 102.2676 128.7019 145.0283 161.5961 174.8298 191.2953 198.3976 207.1157 219.8368 228.4050 238.8678 248.3308 257.0233 280.3272 298.6158 317.1563 347.3453 362.4627 368.1464 394.4512 404.2366 409.6452 417.4881 427.9453 434.5103 454.2755 479.9607 503.7688 517.1362 518.6158 548.1700 563.6238 614.4592 618.2115 622.2653 634.6858 663.1961 681.6415 700.9730 704.1197 735.7596 758.7028 771.3920 780.8087 793.4709 802.0930 813.5310 826.0206 837.6872 844.4393 844.7625 851.7515 866.1695 896.4894 917.9069 935.8241 946.2145 966.7186 971.2871 975.1611 976.0093 978.0834 985.1160 988.0672 992.9910 1005.4491 1024.7865 1033.8594 1036.1219 1049.9883 1059.6748 1063.0488 1076.3303 1086.8794 1090.4400 1095.4385 1103.4157 1117.1952 1135.8575 1138.6693 1166.5612 1169.3558 1172.1809 1173.2596 1180.4832 1191.0099 1227.1975 1234.0945 1248.6939 1248.9436 1268.8878 1272.4863 1294.5532 1297.6246 1307.6062 1312.2745 1318.6248 1321.6929 1332.5988 1356.7984 1369.8943 1380.8941 1387.4066 1391.2870 1417.3802 1422.6686 1425.6193 1431.5175 1443.8079 1462.6929 1468.0123 1470.7598 1471.8934 1473.8901 1476.8530 1479.1728 1483.6622 1486.1010 1486.9061 1488.8337 1497.9440 1567.3492 1573.7697 1589.5071 1600.2577 1605.6458 1606.7699 1616.2417 2855.2327 2865.0130 2893.6113 2967.2535 2968.5152 2979.6798 3021.0698 3027.4133 3030.9068 3057.1057 3059.5061 3073.4331 3080.2385 3084.9267 3086.4706 3110.4395 3118.9575 3126.4405 3134.7830 3136.0072 3137.7851 3139.2622 3150.0069 3160.6466 3161.8070 3163.6233 3166.1105 3174.5405 3579.2754 4.8774 4.5751 3.5197 4.1914 3.6032 4.1453 4.2777 3.9956 4.0052 3.8936 3.2190 3.0658 2.3488 3.4560 4.6008 5.3615 2.8787 2.3994 1.2516 1.1275 3.1632 1.7924 4.1687 3.0319 4.0355 4.3479 3.3271 2.7018 1.1311 3.2571 3.1275 2.8682 3.7130 3.0185 2.6701 3.0597 3.2806 3.9362 3.7624 6.7561 3.3334 4.2392 3.9747 6.2947 4.8946 5.3075 5.8417 5.3971 3.7468 1.7532 2.3810 3.0710 2.8259 2.1607 3.6458 1.5144 1.7178 1.3640 1.9701 1.7190 2.7358 1.9673 1.2824 1.6870 1.4137 1.4715 2.5495 1.4256 2.3958 1.4822 1.3684 1.4747 5.4882 5.5213 5.8557 1.3314 2.5571 2.4267 2.2481 1.5356 2.6576 1.6934 1.6048 1.6528 1.6870 1.5460 1.9652 1.9137 1.3520 1.6284 1.4419 1.4220 1.4691 1.1265 1.1132 1.2696 1.1155 2.7683 2.4237 1.5810 1.8108 2.5038 2.4897 1.2044 1.7881 1.5246 1.3638 1.6473 1.5855 1.3914 4.5443 6.1582 7.1565 1.2156 1.4362 3.8108 1.1429 2.8997 2.3390 1.1628 1.0484 1.0685 1.1373 1.0988 1.0882 1.0547 1.8093 1.1471 1.0657 1.0932 2.4661 2.2228 7.1310 6.3759 7.5458 6.2404 6.1188 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