Gaussian 09 GINC-KIMIK2070 CBGUSER 000068788 EM64L-G09RevD.01 3-Jun-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 324.27249999999975 0 1 AuxInfo=1/0/N:23,24,17,22,19,21,12,10,20,13,16,11,14,8,18,9,15,6,5,7,4,2,3,1/E:(1,2)(22,23)/CRV:4.3,5.3,6.3,9.3,11.3,13.3,15.3,17.3,22.1,23.1/rA:48SO1O1NNNNCCCCCCC3C3C3CC3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;;s1;;s1;;s4s8;s8;s5s10;s9;s4s11;s8;s14;s12s15;s4;s6s15;s14;s6s16;s18;s19s21;s7;s7;s8;s9;s10;s10;s11;s12;s12;s13;s13;s5;s17;s17;s17;s19;s20;s6;s21;s22;s23;s23;s23;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-6513.inp" -scrdir="/scratch/" chk=000068788.chk nprocshared=4 mem=3GB #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 000068788 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 32 16 16 14 14 14 14 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 31.9720718 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 2 2 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 1 1 1 4 4 4 5 5 6 6 6 7 7 8 8 8 8 9 9 10 10 10 11 11 12 12 12 13 13 14 14 15 15 16 17 17 17 18 19 19 20 21 21 22 23 23 23 24 24 24 2 3 5 7 9 13 17 11 34 18 20 40 23 24 9 10 14 25 12 26 11 27 28 13 29 16 30 31 32 33 15 19 16 18 20 35 36 37 21 22 38 39 22 41 42 43 44 45 46 47 48 1.4516 1.4519 1.7116 1.7345 1.4839 1.4749 1.4658 1.4888 1.029 1.378 1.3801 1.0106 1.4891 1.4885 1.5919 1.5369 1.5201 1.0996 1.5776 1.1023 1.5257 1.0968 1.0983 1.5282 1.0959 1.4905 1.0957 1.097 1.0969 1.0988 1.4005 1.4011 1.4088 1.382 1.3751 1.0965 1.0944 1.0957 1.394 1.4045 1.0862 1.0809 1.404 1.0839 1.088 1.0935 1.0945 1.0936 1.0935 1.0937 1.0948 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 2 3 3 5 9 9 13 1 1 11 18 18 20 1 1 23 9 9 9 10 10 14 4 4 4 8 8 12 8 8 8 11 11 27 5 5 5 10 10 13 9 9 9 16 16 30 4 4 4 11 11 32 8 8 15 14 14 16 12 12 15 4 4 4 35 35 36 6 6 15 14 14 22 6 6 16 18 18 22 19 19 21 7 7 7 43 43 44 7 7 7 46 46 47 1 1 1 1 1 1 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 23 23 23 24 24 24 24 24 24 3 5 7 5 7 7 13 17 17 11 34 34 20 40 40 23 24 24 10 14 25 14 25 25 8 12 26 12 26 26 11 27 28 27 28 28 10 13 29 13 29 29 16 30 31 30 31 31 11 32 33 32 33 33 15 19 19 16 18 18 15 20 20 35 36 37 36 37 37 15 21 21 22 38 38 16 39 39 22 41 41 21 42 42 43 44 45 44 45 45 46 47 48 47 48 48 119.8491 107.8466 108.512 108.6261 108.7559 101.7445 110.9062 112.9385 108.9193 117.8752 115.4713 112.2611 110.2742 124.9763 124.749 116.4639 115.2364 111.1472 110.2037 111.1048 107.836 113.1457 108.5301 105.76 109.7756 112.3934 108.6027 112.1708 107.3009 106.3534 111.7645 110.5349 109.4114 109.1605 109.0428 106.7896 109.7272 109.6607 109.0986 111.7189 107.3333 109.2412 110.6459 110.476 109.8682 108.5343 109.0869 108.1726 112.7884 109.5701 109.9023 108.7939 108.9797 106.6106 116.7649 127.1143 116.0096 127.6746 123.0446 109.2805 119.6882 133.4905 106.8212 110.7398 111.3012 112.1062 105.3024 108.1308 108.9848 105.9081 132.7187 121.3729 121.0647 120.6558 118.2791 107.7155 120.3226 131.9617 116.4867 122.0472 121.4638 122.0001 119.0358 118.9629 110.4311 109.4762 111.0042 107.3158 109.5703 108.9575 110.3126 110.8185 109.8915 109.7926 107.1772 108.7648 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 2 2 3 3 7 7 2 2 3 3 5 5 13 13 13 17 17 17 9 9 9 17 17 17 9 9 9 13 13 13 1 1 1 34 34 34 20 20 40 40 18 18 40 40 1 1 1 24 24 24 1 1 1 23 23 23 10 10 10 14 14 14 25 25 25 9 9 9 14 14 14 25 25 25 9 9 10 10 25 25 4 4 4 8 8 8 26 26 26 8 8 8 27 27 27 28 28 28 5 5 5 10 10 10 29 29 29 9 9 30 30 31 31 8 8 19 19 8 8 15 15 14 14 18 18 14 14 16 16 12 12 15 15 6 6 15 15 14 14 38 38 18 18 41 41 1 1 1 1 1 1 1 1 1 1 1 1 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 16 16 16 16 18 18 18 18 19 19 19 19 21 21 21 21 5 5 5 5 5 5 7 7 7 7 7 7 9 9 9 9 9 9 13 13 13 13 13 13 17 17 17 17 17 17 11 11 11 11 11 11 18 18 18 18 20 20 20 20 23 23 23 23 23 23 24 24 24 24 24 24 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 14 14 14 14 14 14 12 12 12 12 12 12 12 12 12 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 16 16 16 16 16 16 15 15 15 15 19 19 19 19 16 16 16 16 18 18 18 18 20 20 20 20 21 21 21 21 22 22 22 22 22 22 22 22 11 34 11 34 11 34 23 24 23 24 23 24 8 12 26 8 12 26 11 32 33 11 32 33 35 36 37 35 36 37 10 13 29 10 13 29 15 21 15 21 16 39 16 39 43 44 45 43 44 45 46 47 48 46 47 48 4 12 26 4 12 26 4 12 26 11 27 28 11 27 28 11 27 28 15 19 15 19 15 19 16 30 31 16 30 31 16 30 31 5 13 29 5 13 29 5 13 29 4 32 33 4 32 33 4 32 33 15 20 15 20 15 20 16 18 16 18 22 38 22 38 12 20 12 20 6 21 6 21 6 39 6 39 22 41 22 41 21 42 21 42 19 42 19 42 -45.8189 177.5749 85.5033 -51.1029 -159.8744 63.5194 -173.5566 -40.7017 54.5299 -172.6152 -59.9964 72.8585 59.7875 -174.6303 -57.2432 -177.6275 -52.0453 65.3418 -59.416 179.2372 62.4057 175.6968 54.35 -62.4815 -175.8055 67.4165 -54.9444 -52.1179 -168.8959 68.7432 148.4587 -88.4771 31.1294 -73.6224 49.4418 169.0483 -0.1872 179.6162 -179.9572 -0.1538 0.2219 -179.9221 179.9926 -0.1515 -45.5466 -163.4923 76.1834 179.7691 61.8233 -58.501 55.9915 -65.8141 173.9495 -168.729 69.4654 -50.7709 -56.4121 177.8784 61.4309 177.3604 51.651 -64.7965 61.8915 -63.818 179.7345 51.8517 173.6506 -69.0242 176.9221 -61.279 56.0462 -66.0247 55.7742 173.0994 -27.9562 156.0549 -152.5383 31.4728 88.7916 -87.1972 -173.4359 66.346 -52.9238 -49.1687 -169.3869 71.3434 67.8478 -52.3704 -171.6401 71.2481 -50.5937 -170.3243 -51.3388 -173.1806 67.0888 -167.662 70.4962 -49.2344 -67.8444 53.942 169.8144 54.0357 175.8221 -68.3056 172.6365 -65.5771 50.2952 24.0231 -155.8622 145.3953 -34.4899 -96.9535 83.1612 2.2877 -177.9587 178.7293 -1.5171 177.6735 -2.0806 1.6584 -178.0957 -0.0823 179.8307 -179.8635 0.0495 -179.7106 0.4586 0.0828 -179.748 179.7333 -0.0994 -0.1625 -179.9953 -179.2908 0.1665 0.4878 179.945 -0.7993 179.5931 178.9605 -0.647 -0.3159 179.2919 -179.7766 -0.1687 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 288 288 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 48 48 48 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= 19306 NPrTT= 96716 LenC2= 16578 LenP2D= 51199. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 296 RedAO= T EigKep= 4.00D-04 NBF= 296 NBsUse= 296 1.00D-06 EigRej= -1.00D+00 NBFU= 296 Using GEDIIS/GDIIS optimizer. local minimum Step number 15 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00157 0.00489 0.00517 0.00542 0.00615 0.00727 0.00794 0.00828 0.00952 0.01039 0.01341 0.01578 0.01654 0.01801 0.01938 0.01976 0.02034 0.02054 0.02056 0.02111 0.02127 0.02128 0.02242 0.02313 0.02366 0.02889 0.03392 0.03580 0.03865 0.04130 0.04685 0.04825 0.04914 0.05245 0.05419 0.05691 0.05751 0.05931 0.05996 0.06601 0.06982 0.06999 0.07039 0.07527 0.07597 0.07708 0.07933 0.08123 0.08480 0.08699 0.08975 0.09018 0.10031 0.10238 0.10642 0.12043 0.13126 0.13536 0.14922 0.15570 0.15829 0.15902 0.15988 0.15998 0.16000 0.16002 0.16002 0.16004 0.16006 0.16027 0.16036 0.16105 0.16196 0.16223 0.16519 0.16631 0.18062 0.18514 0.19087 0.19666 0.20203 0.21504 0.22152 0.22904 0.22959 0.23672 0.24546 0.24832 0.25076 0.25421 0.26535 0.27828 0.28869 0.29393 0.29880 0.32857 0.32996 0.33432 0.33535 0.33714 0.33871 0.33905 0.33975 0.34017 0.34034 0.34044 0.34080 0.34125 0.34159 0.34219 0.34266 0.34300 0.34302 0.34385 0.34422 0.34469 0.34484 0.34911 0.35064 0.35368 0.35545 0.35804 0.35987 0.36539 0.36607 0.40589 0.41530 0.43370 0.44169 0.44622 0.45145 0.45881 0.46513 0.46766 0.49104 0.49535 0.53199 0.91021 RFO step: Lambda=-5.42520533D-07. 1 2 3 0.00144565 0.00000112 0.00000000 0.00000102 0.00000085 0.00000085 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 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 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2.13988 2.10727 2.14246 2.06994 2.07078 1.90231 1.86601 1.98002 1.88822 1.91979 1.90478 1.90285 1.97844 1.86569 1.92024 1.88900 1.90499 -0.25828 -2.27859 2.08808 0.06777 -2.22261 2.04026 -3.13291 -0.89455 0.85769 3.09606 -1.13815 1.10022 1.08270 -3.03429 -0.95995 -2.96574 -0.79955 1.27479 -1.17818 3.02246 0.93745 2.83532 0.75278 -1.33223 -3.10146 1.12581 -1.00460 -0.87540 -2.93132 1.22146 2.70435 -1.49536 0.61043 -1.59796 0.48551 2.59131 0.00663 -3.13310 3.13828 -0.00145 -0.00701 3.13155 -3.13877 -0.00020 -0.82463 -2.86185 1.32075 -3.01724 1.22873 -0.87186 0.86333 -1.28193 2.90157 3.05791 0.91264 -1.18703 -0.92113 -3.08057 1.14829 -3.13574 0.98801 -1.06632 1.11255 -1.04688 -3.10121 0.87786 2.99705 -1.21853 3.07270 -1.09130 0.97630 -1.13685 0.98234 3.04994 -0.52907 2.64454 -2.73092 0.44269 1.48246 -1.62711 -3.05289 1.10206 -0.93550 -0.91956 -3.04779 1.19784 1.13282 -0.99541 -3.03297 1.13785 -0.95352 -3.07487 -0.98959 -3.08096 1.08087 -3.03468 1.15714 -0.96422 -0.98517 1.08818 -3.12468 1.08652 -3.12332 -1.05300 -3.07189 -0.99854 1.07178 0.43200 -2.68840 2.55506 -0.56534 -1.65160 1.51118 0.04354 -3.10606 -3.12628 0.00731 3.10015 -0.03831 -0.00912 3.13561 0.00841 3.13429 -3.12608 -0.00021 -3.13880 0.00123 -0.00396 3.13608 3.12662 -0.01154 0.00432 -3.13384 3.13182 -0.00630 -0.00770 3.13736 0.00275 -3.13690 3.14128 0.00163 0.00585 -3.13768 -3.13915 0.00051 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000490 0.000033 0.005960 0.001446 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -6.769961e-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 1 1 1 1 4 4 4 5 5 6 6 6 7 7 8 8 8 8 9 9 10 10 10 11 11 12 12 12 13 13 14 14 15 15 16 17 17 17 18 19 19 20 21 21 22 23 23 23 24 24 24 2 3 5 7 9 13 17 11 34 18 20 40 23 24 9 10 14 25 12 26 11 27 28 13 29 16 30 31 32 33 15 19 16 18 20 35 36 37 21 22 38 39 22 41 42 43 44 45 46 47 48 1.6259 1.6227 1.9006 1.8731 1.4989 1.4873 1.4814 1.4983 1.0497 1.4022 1.4158 1.0173 1.484 1.483 1.5769 1.5457 1.5288 1.1124 1.5619 1.1228 1.5443 1.1045 1.1087 1.544 1.105 1.5097 1.1045 1.1101 1.1048 1.1177 1.4114 1.4091 1.4366 1.4253 1.393 1.1036 1.1016 1.1168 1.4151 1.4318 1.0953 1.0887 1.4136 1.0954 1.0962 1.1022 1.1049 1.111 1.1021 1.1114 1.1049 -DE/DX = -0.0005|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 2 2 2 3 3 5 9 9 13 1 1 11 18 18 20 1 1 23 9 9 9 10 10 14 4 4 4 8 8 12 8 8 8 11 11 27 5 5 5 10 10 13 9 9 9 16 16 30 4 4 4 11 11 32 8 8 15 14 14 16 12 12 15 4 4 4 35 35 36 6 6 15 14 14 22 6 6 16 18 18 22 19 19 21 7 7 7 43 43 44 7 7 7 46 46 47 1 1 1 1 1 1 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 23 23 23 24 24 24 24 24 24 3 5 7 5 7 7 13 17 17 11 34 34 20 40 40 23 24 24 10 14 25 14 25 25 8 12 26 12 26 26 11 27 28 27 28 28 10 13 29 13 29 29 16 30 31 30 31 31 11 32 33 32 33 33 15 19 19 16 18 18 15 20 20 35 36 37 36 37 37 15 21 21 22 38 38 16 39 39 22 41 41 21 42 42 43 44 45 44 45 45 46 47 48 47 48 48 122.2766 108.2544 105.8036 108.1765 106.2664 104.7322 110.682 115.3605 111.6669 112.5775 103.6499 107.4088 109.4571 125.7363 124.8038 110.487 110.2581 114.9906 111.6327 110.8756 105.6883 112.9552 107.4559 107.8315 108.8135 111.4376 109.6722 112.0981 107.2609 107.4486 111.4135 110.1026 109.8056 109.2794 108.4031 107.7474 108.2063 110.0542 108.436 109.3087 110.5533 110.2516 109.448 110.1966 108.0835 110.6811 111.2559 107.1207 108.0198 109.0134 112.1081 109.8601 109.8856 107.9411 115.4615 127.9546 116.5604 127.3459 123.2447 109.4081 119.0851 134.6271 106.2797 108.5886 110.7971 113.2046 107.4535 108.1708 108.4381 105.8791 133.8629 120.2579 120.5257 120.8661 118.608 108.9743 120.4749 130.5504 116.655 122.6043 120.7404 122.7532 118.6011 118.6456 108.9976 106.9177 113.4389 108.1822 110.0011 109.1366 109.0301 113.352 106.9012 110.0182 108.215 109.1616 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 2 2 3 3 7 7 2 2 3 3 5 5 13 13 13 17 17 17 9 9 9 17 17 17 9 9 9 13 13 13 1 1 1 34 34 34 20 20 40 40 18 18 40 40 1 1 1 24 24 24 1 1 1 23 23 23 10 10 10 14 14 14 25 25 25 9 9 9 14 14 14 25 25 25 9 9 10 10 25 25 4 4 4 8 8 8 26 26 26 8 8 8 27 27 27 28 28 28 5 5 5 10 10 10 29 29 29 9 9 30 30 31 31 8 8 19 19 8 8 15 15 14 14 18 18 14 14 16 16 12 12 15 15 6 6 15 15 14 14 38 38 18 18 41 1 1 1 1 1 1 1 1 1 1 1 1 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 16 16 16 16 18 18 18 18 19 19 19 19 21 21 21 5 5 5 5 5 5 7 7 7 7 7 7 9 9 9 9 9 9 13 13 13 13 13 13 17 17 17 17 17 17 11 11 11 11 11 11 18 18 18 18 20 20 20 20 23 23 23 23 23 23 24 24 24 24 24 24 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 14 14 14 14 14 14 12 12 12 12 12 12 12 12 12 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 16 16 16 16 16 16 15 15 15 15 19 19 19 19 16 16 16 16 18 18 18 18 20 20 20 20 21 21 21 21 22 22 22 22 22 22 22 11 34 11 34 11 34 23 24 23 24 23 24 8 12 26 8 12 26 11 32 33 11 32 33 35 36 37 35 36 37 10 13 29 10 13 29 15 21 15 21 16 39 16 39 43 44 45 43 44 45 46 47 48 46 47 48 4 12 26 4 12 26 4 12 26 11 27 28 11 27 28 11 27 28 15 19 15 19 15 19 16 30 31 16 30 31 16 30 31 5 13 29 5 13 29 5 13 29 4 32 33 4 32 33 4 32 33 15 20 15 20 15 20 16 18 16 18 22 38 22 38 12 20 12 20 6 21 6 21 6 39 6 39 22 41 22 41 21 42 21 42 19 42 19 -14.9109 -130.6589 119.5268 3.7788 -127.446 116.806 -179.502 -51.2859 49.1437 177.3597 -65.2323 62.9837 61.9937 -173.8994 -55.0519 -170.006 -45.8991 72.9484 -67.4657 173.1963 53.7471 162.5484 43.2105 -76.2388 -177.6016 64.6085 -57.4592 -50.094 -167.8838 70.0484 154.9476 -85.6714 34.9995 -91.5856 27.7954 148.4663 0.3855 -179.5224 179.811 -0.0968 -0.4023 179.4166 -179.8344 -0.0156 -47.1983 -163.9202 75.7263 -172.7868 70.4914 -49.8621 49.4331 -73.4777 166.2014 175.14 52.2292 -68.0917 -52.7814 -176.496 65.7911 -179.6719 56.6135 -61.0994 63.7428 -59.9718 -177.6848 50.3266 171.7392 -69.7834 176.079 -62.5084 55.969 -65.1183 56.2943 174.7716 -30.3191 151.5223 -156.4775 25.3639 84.9382 -93.2204 -174.9235 63.1411 -53.6083 -52.6913 -174.6267 68.6239 64.9097 -57.0257 -173.7751 65.1936 -54.6564 -176.1952 -56.6969 -176.547 61.9143 -173.8724 66.2776 -55.2612 -56.4562 62.3442 -179.0397 62.2506 -178.949 -60.3329 -176.0285 -57.2281 61.388 24.7526 -154.049 146.3966 -32.4049 -94.6253 86.5731 2.4964 -177.9565 -179.1268 0.4203 177.6188 -2.2039 -0.5225 179.6548 0.483 179.5945 -179.1154 -0.0039 -179.8533 0.0698 -0.235 179.6881 179.152 -0.6426 0.243 -179.5515 179.4552 -0.3463 -0.4422 179.7564 0.1559 -179.7328 179.9826 0.0939 0.3375 -179.7738 -179.8571 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 324.27249999999975 AuxInfo=1/0/N:23,24,17,22,19,21,12,10,20,13,16,11,14,8,18,9,15,6,5,7,4,2,3,1/E:(1,2)(22,23)/CRV:4.3,5.3,6.3,9.3,11.3,13.3,15.3,17.3,22.1,23.1/rA:48SO1O1NNNNCCCCCCC3C3C3CC3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;;s1;;s1;;s4s8;s8;s5s10;s9;s4s11;s8;s14;s12s15;s4;s6s15;s14;s6s16;s18;s19s21;s7;s7;s8;s9;s10;s10;s11;s12;s12;s13;s13;s5;s17;s17;s17;s19;s20;s6;s21;s22;s23;s23;s23;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.451626 0.000000 1.451904 2.512617 0.000000 4.294824 5.121055 4.204390 0.000000 1.711644 2.561228 2.573949 3.022998 0.000000 9.368762 10.000978 9.817545 6.022467 7.664895 0.000000 1.734488 2.591236 2.595367 5.437201 2.673343 9.893332 0.000000 4.779725 5.341834 5.402152 2.516887 3.076652 4.660335 5.520827 0.000000 5.219283 5.906471 5.433555 1.483932 3.659250 4.619874 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0.26659 0.51134 0.21487 0.51434 0.25282 0.51240 0.25640 6.3392 -0.3624 -2.9546 7.0033 -157.6677 -141.2207 -147.4991 12.8982 8.1729 3.0456 -8.8719 7.5751 1.2968 12.8982 8.1729 3.0456 508.4904 -7.4987 -14.9631 52.0335 -46.6573 -105.9245 23.4173 3.2473 0.2830 -34.2844 -9992.2513 -2370.4406 -981.6485 180.9932 6.8876 2.4433 -38.6037 62.7425 14.2146 -2017.9356 -1857.3637 -584.2060 48.9455 17.0690 13.3516 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 324.27249999999975 AuxInfo=1/0/N:23,24,17,22,19,21,12,10,20,13,16,11,14,8,18,9,15,6,5,7,4,2,3,1/E:(1,2)(22,23)/CRV:4.3,5.3,6.3,9.3,11.3,13.3,15.3,17.3,22.1,23.1/rA:48SO1O1NNNNCCCCCCC3C3C3CC3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;;s1;;s1;;s4s8;s8;s5s10;s9;s4s11;s8;s14;s12s15;s4;s6s15;s14;s6s16;s18;s19s21;s7;s7;s8;s9;s10;s10;s11;s12;s12;s13;s13;s5;s17;s17;s17;s19;s20;s6;s21;s22;s23;s23;s23;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.625852 0.000000 1.622729 2.845067 0.000000 4.172246 4.737484 4.350789 0.000000 1.900611 2.862095 2.858280 2.849755 0.000000 9.462657 10.167902 9.858745 6.076535 7.594995 0.000000 1.873124 2.794776 2.800827 5.715647 2.988576 10.300674 0.000000 4.883818 5.494156 5.608372 2.501538 3.002961 4.709498 5.813063 0.000000 5.215819 5.771602 5.606643 1.498863 3.536986 4.652563 6.516665 1.576911 0.000000 4.152524 4.406626 5.242512 2.920433 2.464893 6.046894 5.057125 1.545735 2.583240 0.000000 2.836173 3.013415 3.909744 2.452931 1.498302 7.197270 4.118107 2.552891 2.960705 1.544316 0.000000 6.314530 7.090754 6.420423 2.529275 4.662714 3.783470 7.527288 2.603676 1.561862 3.973175 4.406386 0.000000 3.521759 3.620582 4.083494 1.487340 2.493062 7.063294 5.171522 2.937387 2.456314 2.519060 1.543990 3.847966 0.000000 6.309949 6.870933 7.091240 3.859109 4.419830 3.614763 7.040588 1.528771 2.557709 2.563140 3.925337 3.033073 4.333168 0.000000 7.321969 7.974322 7.881541 4.257588 5.433484 2.256390 8.153514 2.486823 2.798113 3.804529 4.998860 2.539999 5.066517 1.411372 0.000000 7.411393 8.154007 7.690900 3.841124 5.613455 2.286335 8.438651 2.950194 2.507775 4.413714 5.270044 1.509742 4.964013 2.552559 1.436558 0.000000 5.021504 5.536698 4.788236 1.481441 4.078431 6.609862 6.701504 3.864656 2.518605 4.369087 3.770660 2.917131 2.456397 5.065397 5.155220 4.371600 0.000000 8.680866 9.314359 9.273512 5.664263 6.782544 1.402196 9.403186 3.838893 4.188070 5.028126 6.334218 3.753117 6.445866 2.495814 1.425305 2.335801 6.482438 0.000000 6.939353 7.372944 7.931962 5.085527 5.121671 4.189494 7.411226 2.640577 3.876774 3.064656 4.590811 4.434771 5.290602 1.409128 2.399201 3.775776 6.370611 2.823669 0.000000 8.783689 9.543250 8.995861 5.139799 6.992822 1.415782 9.781394 4.304157 3.850650 5.747807 6.655848 2.678521 6.294705 3.639653 2.264076 1.392987 5.458983 2.300683 4.622086 0.000000 9.164381 9.706886 9.946024 6.586209 7.278764 2.591975 9.696681 4.433254 5.132154 5.328626 6.789371 4.985587 7.148398 2.912378 2.463016 3.672029 7.569530 1.415051 2.497620 3.700540 0.000000 8.355880 8.800445 9.313651 6.305305 6.528053 3.781262 8.761238 3.925614 4.965479 4.480812 6.009291 5.217825 6.618255 2.466797 2.767613 4.189213 7.483221 2.407344 1.431760 4.629312 1.413581 0.000000 2.767078 4.094902 3.103493 5.952114 3.382420 10.049622 1.484023 5.915222 6.651281 5.510710 4.779028 7.396587 5.770142 7.055310 8.036803 8.256260 6.901248 9.232981 7.481004 9.521681 9.573869 8.747223 0.000000 2.762520 3.109009 4.094420 6.173769 3.350760 10.267651 1.482994 5.773339 6.733599 4.778498 4.133395 7.875878 5.462720 6.810466 8.067556 8.592568 7.350610 9.218170 6.907434 9.933049 9.303008 8.213829 2.502226 0.000000 4.525559 5.437789 5.110242 2.718486 2.655365 5.038209 5.268497 1.112404 2.161656 2.158316 2.806908 2.787036 3.343594 2.148512 2.939132 3.252310 4.040960 4.245835 3.158203 4.569807 4.862826 4.387301 5.132330 5.373823 0.000000 5.875910 6.161221 6.376589 2.154144 4.275028 4.640371 7.251525 2.190446 1.122798 2.846172 3.342045 2.179853 2.671864 2.781341 2.948988 2.765234 2.895987 4.181290 3.945123 3.944638 5.063839 4.926112 7.543659 7.344179 3.078856 0.000000 4.248480 4.545303 5.502014 3.890767 2.670952 6.452972 4.737318 2.186988 3.538003 1.104537 2.175156 4.776621 3.478121 2.840414 4.219777 5.045182 5.365546 5.297744 2.903451 6.328442 5.356807 4.306636 5.155265 4.206689 2.466513 3.871435 0.000000 4.931537 4.869895 6.066426 3.390276 3.419264 6.091747 5.915839 2.186310 2.905813 1.108728 2.166862 4.346447 2.789267 2.786524 3.956768 4.640650 4.701865 5.051388 3.095234 5.888423 5.257334 4.395016 6.511825 5.514730 3.082921 2.720627 1.787698 0.000000 2.794286 2.397813 4.121633 3.419984 2.124381 8.120176 3.975296 3.513602 3.968701 2.191810 1.104966 5.463397 2.187678 4.742774 5.907295 6.278794 4.599815 7.182150 5.184915 7.651160 7.502415 6.593039 4.937276 3.777056 3.819563 4.168181 2.533316 2.479011 0.000000 6.851234 7.547621 6.796017 2.814106 5.357555 4.217666 8.222125 3.557822 2.202349 4.778616 5.021477 1.104460 4.147234 4.012476 3.399237 2.162620 2.626240 4.455233 5.395289 2.933553 5.760483 6.111350 8.139902 8.665121 3.811237 2.492160 5.683524 5.028570 6.031830 0.000000 6.004535 7.003648 5.936073 2.708585 4.435000 4.309411 7.096611 2.893556 2.179009 4.275447 4.545757 1.110094 4.127723 3.487219 3.109763 2.174123 3.078695 4.294013 4.855911 3.207334 5.490266 5.681078 6.779169 7.583640 2.627756 3.088651 4.948926 4.882461 5.646412 1.781574 0.000000 3.158900 3.132163 3.483403 2.122100 2.760955 8.056079 4.979505 3.961417 3.407981 3.483766 2.182510 4.638627 1.104756 5.404359 6.107444 5.889493 2.573434 7.501613 6.360262 7.196782 8.238224 7.705518 5.672725 5.470100 4.200236 3.656590 4.326495 3.781329 2.507264 4.795018 4.785641 0.000000 4.457431 4.238845 5.114175 2.170916 3.462328 7.025601 6.073526 3.281993 2.694832 2.764206 2.192548 4.129904 1.117739 4.433666 5.119930 5.078184 2.883828 6.406320 5.299727 6.331212 7.058710 6.545555 6.776416 6.192997 3.975331 2.420875 3.787565 2.571158 2.540971 4.311559 4.665280 1.797381 0.000000 2.378225 3.541188 2.706576 2.285228 1.049745 7.217726 3.588588 2.936003 3.126429 2.916026 2.070754 4.011741 2.453715 4.404472 5.185900 5.117509 3.363975 6.572787 5.337752 6.464623 7.251034 6.687172 3.670613 4.218718 2.430337 4.024516 3.326498 3.877747 2.926687 4.639093 3.638839 2.677011 3.533322 0.000000 4.598715 5.058319 4.149612 2.110649 4.083920 7.690312 6.363084 4.607968 3.447636 4.862129 3.929494 3.956841 2.612531 5.940344 6.162058 5.433493 1.103572 7.520529 7.191349 6.538195 8.564099 8.383591 6.640550 7.153681 4.677424 3.840484 5.801447 5.242708 4.602786 3.693054 3.956266 2.244096 3.165989 3.394093 0.000000 5.605339 6.345288 5.174700 2.137107 4.604275 6.311480 7.161265 4.182329 2.832298 4.986452 4.541153 2.623603 3.408768 5.250212 5.107714 4.102279 1.101648 6.368071 6.628394 5.046306 7.567142 7.640205 7.140622 7.900049 4.175377 3.381518 5.917833 5.423563 5.468739 2.187380 2.544820 3.562209 3.905125 3.726622 1.777860 0.000000 5.860499 6.141972 5.738512 2.178466 4.903305 6.592748 7.593097 4.307302 2.822016 4.761775 4.299507 3.209248 2.846038 5.329169 5.309457 4.496131 1.116809 6.541967 6.601824 5.455700 7.638909 7.626616 7.901701 8.136835 4.718933 2.762239 5.834075 4.844065 5.024563 2.665418 3.680532 3.021875 2.835346 4.317256 1.798287 1.799763 0.000000 6.524835 6.838253 7.686548 5.319783 4.834984 5.284090 6.844473 2.923671 4.330601 2.796543 4.294349 5.151085 5.251682 2.183837 3.409220 4.713216 6.708253 3.917990 1.095346 5.663809 3.468188 2.179803 7.036803 6.166890 3.387941 4.413279 2.310673 2.818091 4.696690 6.121548 5.507083 6.267422 5.278702 5.258657 7.410484 7.087777 6.988919 0.000000 9.441439 10.236314 9.497325 5.660013 7.724540 2.180156 10.510869 5.202925 4.527494 6.657040 7.432389 3.171009 6.910075 4.686044 3.336837 2.257759 5.712495 3.322420 5.708470 1.088683 4.686073 5.692741 10.204409 10.770097 5.408818 4.615415 7.298476 6.806079 8.449034 3.087513 3.597338 7.725198 6.951862 7.095812 6.770513 5.151952 5.647653 6.743795 0.000000 10.473855 11.181282 10.857123 7.070296 8.604028 1.017308 11.282045 5.714826 5.653759 7.027365 8.205280 4.732084 8.062630 4.559782 3.243454 3.260842 7.539027 2.160403 4.976188 2.164138 2.983246 4.332953 10.996082 11.228376 6.029152 5.592396 7.397310 7.030762 9.114925 5.067008 5.226160 9.052771 7.989339 8.223412 8.626381 7.195994 7.472857 6.067033 2.550646 0.000000 10.242684 10.778845 11.027333 7.653588 8.360686 2.978220 10.722686 5.528436 6.185835 6.397841 7.872821 5.940783 8.226890 4.007467 3.472252 4.543168 8.588498 2.207399 3.486482 4.294996 1.095374 2.186545 10.567291 10.286608 5.933029 6.071288 6.381762 6.280101 8.561157 6.649305 6.438614 9.319043 8.099316 8.333974 9.603022 8.546182 8.614363 4.361198 5.158260 2.997977 0.000000 8.950773 9.315073 10.018612 7.237776 7.195010 4.721405 9.201765 4.813893 5.953508 5.132360 6.670910 6.296051 7.415320 3.446313 3.863614 5.284805 8.468926 3.403408 2.180434 5.674899 2.164624 1.096210 9.225690 8.500204 5.248806 5.879564 4.782386 4.981874 7.127578 7.194667 6.737992 8.489940 7.310874 7.468126 9.332979 8.675551 8.609753 2.480993 6.721591 5.142171 2.499076 0.000000 2.814594 4.290101 2.533004 5.805787 3.583192 10.175606 2.117087 6.157091 6.658170 5.914691 5.038033 7.277681 5.766529 7.391548 8.242283 8.270659 6.552120 9.488232 7.993877 9.511197 9.976294 9.268554 1.102187 3.430729 5.332262 7.600890 5.741519 6.932569 5.303951 7.916602 6.574667 5.537488 6.836762 3.589859 6.190804 6.701660 7.601255 7.666955 10.095648 11.124508 10.987349 9.843895 0.000000 3.717253 4.869270 4.022553 7.051636 4.437519 10.929519 2.092238 6.890155 7.709048 6.450028 5.787159 8.429627 6.841299 7.941389 8.944409 9.226204 8.002844 10.080065 8.250990 10.463676 10.335551 9.463820 1.104912 2.808940 6.089118 8.598517 5.977764 7.432066 5.854906 9.199180 7.784660 6.730944 7.824731 4.768885 7.724392 8.222222 9.006037 7.744716 11.158790 11.852696 11.291250 9.858834 1.787642 0.000000 3.146462 4.525899 3.620309 5.583053 3.087966 9.124011 2.179072 5.182975 6.062085 4.936499 4.484707 6.724098 5.559248 6.194795 7.153846 7.446773 6.650630 8.288260 6.581750 8.674585 8.593740 7.792024 1.111018 2.755801 4.323314 6.990035 4.506638 5.988538 4.809289 7.557118 6.096294 5.668667 6.548233 3.337413 6.567228 6.821971 7.645480 6.187712 9.393243 10.048355 9.563528 8.271771 1.812971 1.805560 0.000000 2.827856 2.554913 4.307866 6.221839 3.568748 10.576753 2.116515 5.967063 6.837178 4.763103 4.001051 8.120737 5.275800 7.034697 8.333704 8.869892 7.365300 9.504360 7.109707 10.236319 9.573754 8.443907 3.432888 1.102066 5.757872 7.306060 4.283049 5.319289 3.369917 8.845609 7.955776 5.215906 5.868736 4.525258 7.121078 8.045187 8.045220 6.316490 11.082042 11.549464 10.567317 8.709291 4.221508 3.791040 3.754275 0.000000 3.118463 3.610541 4.495248 5.791689 3.023842 9.349732 2.177372 4.991785 6.124668 4.055306 3.739691 7.232286 5.197623 5.888107 7.168632 7.802424 7.092756 8.253947 5.891955 9.111638 8.270760 7.162846 2.770191 1.111354 4.592141 6.738353 3.330610 4.830729 3.544574 8.103092 6.973846 5.426611 5.893358 3.917326 7.063512 7.598950 7.859078 5.140670 9.994821 10.289515 9.233893 7.427551 3.751039 3.193329 2.557805 1.813338 0.000000 3.718839 4.038065 4.879230 7.243758 4.402335 11.117752 2.091105 6.742679 7.771335 5.783125 5.227357 8.862059 6.566417 7.688376 8.950595 9.525947 8.412965 10.040126 7.676607 10.839942 10.042136 8.914786 2.788589 1.104872 6.284566 8.402325 5.110371 6.508993 4.853280 9.681569 8.518056 6.554671 7.293362 5.217637 8.196856 8.922149 9.223123 6.888073 11.688379 12.055921 10.984169 9.112174 3.785381 2.642882 3.136960 1.787882 1.806081 0.000000 0.4322069 0.1143712 0.1010363 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= 284 285 285 285 285 MxSgAt= 48 MxSgA2= 48. 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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= 19306 NPrTT= 96716 LenC2= 16454 LenP2D= 50633. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 296 RedAO= T EigKep= 4.36D-04 NBF= 296 NBsUse= 296 1.00D-06 EigRej= -1.00D+00 NBFU= 296 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= 280 283 285 285 285 MxSgAt= 48 MxSgA2= 48. 1 Closed 1 0 1 -1427.33820117298 -1427.36554642578 -0.027345252799 -1427.81367833030 -0.448131904519 -1427.86050439986 -0.046826069561 -1428.03698392831 -0.176479528453 -1428.03880785915 -0.001823930838 -1428.04121513129 -0.002407272141 -1428.04148179103 -0.000266659733 -1428.04149847511 -0.000016684086 -1428.04153947411 -0.000040998993 -1428.04154902818 -0.000009554069 -1428.04154417428 0.000004853893 -1428.04155241518 -0.000008240901 -1428.04155259306 -0.000000177875 -1428.04155259718 -0.000000004124 -1428.04155259764 -0.000000000459 -1428.04155259764 0.000000000000 -1428.04155259764 0.000000000005 -1428.04155260 18 1.424113192105e+03 -8.045403563879e+03 2.843128816509e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 285046 IEndB= 285046 NGot= 402653184 MDV= 402472691 LenX= 402472691 LenY= 402384634 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. 2.49401830e+00 -1.42577060e-01 -1.16241810e+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 16 8 8 7 7 7 7 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 0.069475211 -0.059780433 -0.089008442 -0.044389824 -0.075993500 0.143415691 -0.058234999 0.161405308 -0.036570028 -0.005367247 -0.006404007 -0.009265532 0.045364996 -0.013250145 0.004541594 0.030372431 -0.008874107 -0.003639632 -0.015148808 -0.029735711 -0.037634475 0.005267737 0.009850210 0.004976324 0.005622399 -0.010025697 -0.015962932 0.004497165 -0.001027984 -0.002799122 -0.001177254 -0.001001849 -0.006700481 -0.007113694 -0.000061482 0.006173752 -0.001381925 0.001197778 0.003009983 -0.005205241 -0.002443566 0.001181149 -0.028745678 0.000789498 0.006865681 -0.013916617 0.015765728 -0.001100334 -0.003546570 0.003546938 -0.011660187 0.022172634 -0.012604496 0.000600325 -0.015931400 0.003462897 0.003264741 0.000942321 0.016159920 -0.005163279 0.003482854 -0.009850281 0.002271175 0.013473610 -0.007414981 -0.000485169 -0.005723305 0.007124702 0.011301648 -0.004173900 0.007161275 0.007576966 -0.005322322 0.002702551 -0.007542301 0.006761373 -0.000097527 0.012381370 -0.002051449 -0.004342334 -0.000878393 0.003422382 0.001920810 0.005612250 -0.007736940 -0.001051897 0.002017942 -0.003140789 0.006990771 0.000314469 -0.007762016 0.001752187 -0.005403097 -0.003926407 0.003009583 -0.002691276 0.005570945 0.002319254 0.013798250 -0.003754052 0.003892973 0.000188662 -0.006160484 -0.000998749 0.001816133 0.004975673 0.000619777 -0.003579767 0.007008560 0.006123141 0.010954894 -0.005237070 -0.002909030 0.002933547 0.000329063 0.005240452 -0.001780070 0.006033447 -0.000597598 -0.001074825 0.006796801 -0.004402481 0.000374692 0.000860224 -0.005089029 0.001625423 -0.001081663 0.006559070 0.000667236 -0.003901952 -0.003829989 -0.001191548 0.011595021 -0.002671662 -0.004904422 -0.001014468 0.000033093 0.005601535 0.010687407 -0.004808637 0.001524475 -0.003566183 0.001639255 -0.005954595 0.161405308 0.024626204 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1428.11734045190 -1428.11739071333 -0.000050261433 -1428.11735559079 0.000035122549 -1428.11739421647 -0.000038625680 -1428.11740485812 -0.000010641658 -1428.11740876620 -0.000003908076 -1428.11740082156 0.000007944643 -1428.11741182243 -0.000011000875 -1428.11741240356 -0.000000581128 -1428.11741240526 -0.000000001702 -1428.11741240554 -0.000000000275 -1428.11741240557 -0.000000000036 -1428.11741240555 0.000000000025 -1428.11741241 13 1.421991431894e+03 -7.954744000063e+03 2.799574511338e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 285046 IEndB= 285046 NGot= 402653184 MDV= 402472691 LenX= 402472691 LenY= 402384634 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -88.295310 -18.765511 -18.764048 -14.044352 -14.041471 -14.024515 -14.004340 -9.940937 -9.937668 -9.937162 -9.933162 -9.928449 -9.927862 -9.924897 -9.916268 -9.911583 -9.907844 -9.906651 -9.906061 -9.902019 -9.901513 -9.900189 -9.895130 -9.892217 -7.885739 -5.905770 -5.903636 -5.903260 -0.975727 -0.895737 -0.880913 -0.859952 -0.845648 -0.818352 -0.775904 -0.739171 -0.719143 -0.687496 -0.673105 -0.659309 -0.657877 -0.635769 -0.632089 -0.614497 -0.584170 -0.556210 -0.547483 -0.545759 -0.535457 -0.502957 -0.493947 -0.480814 -0.467049 -0.452415 -0.442539 -0.437654 -0.429254 -0.423157 -0.422587 -0.413833 -0.406873 -0.406516 -0.395023 -0.387135 -0.381364 -0.375391 -0.371559 -0.368669 -0.366661 -0.363494 -0.363440 -0.356801 -0.343212 -0.341575 -0.339182 -0.328664 -0.327503 -0.319530 -0.312171 -0.302132 -0.285488 -0.280517 -0.271360 -0.262331 -0.256835 -0.240681 -0.237368 -0.236694 -0.216848 -0.208032 -0.201216 -0.181161 -0.177352 -0.097201 -0.043783 -0.031597 -0.017407 -0.011333 0.019664 0.022919 0.047978 0.061653 0.072915 0.080411 0.090277 0.096015 0.098665 0.103058 0.106137 0.107749 0.112171 0.115732 0.117072 0.120065 0.125381 0.131230 0.137321 0.145576 0.149921 0.152867 0.159211 0.160052 0.163243 0.166536 0.167626 0.171500 0.174799 0.177751 0.186322 0.192460 0.194620 0.202557 0.203686 0.207181 0.210159 0.214209 0.222409 0.224819 0.232723 0.236999 0.245772 0.248666 0.251838 0.260932 0.268597 0.274264 0.280266 0.284833 0.286797 0.289798 0.303109 0.307469 0.314040 0.323783 0.334882 0.337267 0.340995 0.342460 0.348298 0.350361 0.355528 0.359955 0.365786 0.367290 0.372198 0.380561 0.390574 0.395858 0.402167 0.407515 0.408814 0.416488 0.421410 0.431845 0.434354 0.443130 0.456585 0.465756 0.472976 0.479454 0.481930 0.494265 0.505465 0.517909 0.523232 0.533688 0.542646 0.552716 0.555096 0.558051 0.565334 0.577081 0.578728 0.582461 0.592912 0.595373 0.608119 0.612294 0.628150 0.636085 0.645808 0.653485 0.674109 0.689539 0.697755 0.714056 0.732361 0.749932 0.752111 0.765103 0.778902 0.801707 0.812846 0.818254 0.833964 0.840957 0.841266 0.858906 0.871757 0.874181 0.896461 0.899727 0.919494 0.942465 0.946823 0.953178 0.967117 0.979566 0.981519 0.988452 0.995178 1.009008 1.025994 1.049151 1.052498 1.068971 1.076801 1.085772 1.096079 1.102130 1.106844 1.119833 1.126113 1.129060 1.132951 1.151583 1.160751 1.175682 1.192234 1.197617 1.200728 1.210810 1.233573 1.242938 1.254944 1.300692 1.308768 1.325234 1.344514 1.384586 1.443540 1.465884 1.469725 1.478297 1.484149 1.589413 1.611992 1.672222 5.073533 5.112452 5.160847 7.311306 22.337070 22.509685 22.513307 22.530336 22.569182 22.574249 22.581399 22.598585 22.621402 22.640231 22.667795 22.686960 22.694573 22.705622 22.745470 22.779196 22.825728 31.441685 31.486882 31.492614 31.562041 41.437478 41.448920 191.534658 121.098334 29.118789 29.118770 22.045835 22.048629 22.047393 22.049196 15.957759 15.959583 15.953654 15.955922 15.957149 15.957205 15.956824 15.957223 15.956853 15.952998 15.956303 15.955695 15.956248 15.956546 15.952961 15.954776 15.949088 18.407935 17.469431 17.476672 17.477823 2.541852 1.806984 2.849417 1.659466 1.942028 1.892408 1.533744 1.495406 1.577686 1.666300 1.634312 1.668233 1.464487 1.500982 2.252978 1.609821 1.471491 1.612377 1.728176 1.509028 1.597096 1.474430 1.325449 1.376495 1.499933 1.674959 1.441765 1.396734 1.395145 1.287122 1.408560 1.157508 1.177476 1.163423 1.407410 1.872908 1.296883 1.441471 1.395617 1.192049 1.361471 1.317120 1.165247 1.245283 1.465110 1.221200 1.396601 1.308036 1.217481 1.381778 1.372928 1.244996 1.189741 1.506406 1.534739 2.040297 2.091133 2.283376 1.568370 2.010115 1.937230 1.809332 1.275633 1.652537 1.394353 3.256267 1.507837 2.984934 3.060609 1.588178 2.727508 1.539778 1.253609 1.325888 1.183734 1.329399 1.230391 1.387036 1.281730 1.329831 1.326785 1.324441 1.416822 1.339366 1.369336 1.252058 1.251049 1.286278 1.197504 1.413508 1.344330 1.360238 1.436654 1.296622 1.412629 1.382595 1.405365 1.169176 1.308975 1.270561 1.403436 1.540997 1.496937 1.723001 1.461390 1.530656 1.363698 1.398549 1.281443 1.463930 1.543856 1.471908 1.248979 1.275423 1.756544 1.428256 1.434664 1.448015 1.369937 1.834072 1.561211 1.493853 1.690503 1.488001 1.388942 1.707182 1.705091 1.893348 2.383188 1.817739 2.285881 2.270327 2.157506 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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 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 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 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S 0.74111 1.22726 0.97889 1.00451 1.16303 0.53918 1.79595 1.79657 1.79625 0.21026 0.20943 0.20848 0.67585 0.69031 0.69691 0.48380 0.41807 0.30221 1.13286 0.85890 0.97913 1.02204 1.18252 1.22028 0.85944 0.47451 0.50717 0.30716 1.13287 0.85888 0.98039 1.01634 1.22209 0.95460 1.08384 0.50019 0.36166 0.43293 1.15940 0.83086 0.82383 0.78966 0.95171 0.92094 1.13317 0.13626 0.08137 0.30521 1.15984 0.83037 0.85944 0.92545 0.79130 1.13172 0.97217 0.22150 0.42978 0.22250 1.15913 0.83117 0.82584 0.72535 0.99565 0.97842 1.14177 0.16470 0.14315 0.43964 1.15981 0.83044 0.86105 0.83464 1.13636 0.86120 0.88989 0.44011 0.13954 0.09584 1.17429 0.81395 0.71932 0.60057 0.87203 0.85272 0.90665 0.04705 0.04910 0.15385 1.17443 0.81403 0.72815 0.57510 0.79926 0.85406 0.90821 0.01204 0.04223 0.14554 1.17428 0.81411 0.72135 0.65073 0.85827 0.90183 0.90429 0.07317 0.18857 0.18458 1.17437 0.81397 0.72873 0.61754 0.89159 0.89387 0.80090 0.12391 0.06873 0.04237 1.17423 0.81411 0.71905 0.68384 0.87052 0.91159 0.90240 0.17725 0.19831 0.16781 1.17434 0.81410 0.73035 0.64834 0.88815 0.88497 0.85865 0.17756 0.09678 0.17599 1.17435 0.81372 0.75181 0.42675 0.89980 0.91466 0.78240 -0.16673 -0.14608 0.16856 1.17423 0.81369 0.74294 0.52494 0.91985 0.91063 0.82742 0.00237 0.06030 0.24006 1.17425 0.81390 0.74426 0.37130 0.90205 0.89440 0.83285 -0.16474 -0.12665 0.18561 1.17427 0.81432 0.73365 0.70559 0.95348 0.78523 0.94318 0.23382 0.08843 0.21899 1.17430 0.81392 0.75878 0.30425 0.87626 0.89631 0.82880 0.01311 -0.08023 0.18062 1.17433 0.81404 0.74407 0.58116 0.91571 0.91002 0.80124 0.13283 0.11850 0.26226 1.17433 0.81416 0.74626 0.55215 0.89197 0.85624 0.85077 0.12463 0.17603 0.26556 1.17433 0.81417 0.74454 0.54328 0.93029 0.89124 0.80737 0.15710 0.06172 0.24604 1.17441 0.81414 0.75231 0.52678 0.89991 0.91936 0.78036 -0.03065 0.13705 0.24058 1.17427 0.81438 0.73516 0.69393 0.94119 0.97422 0.76987 0.20093 0.22885 0.06720 1.17427 0.81437 0.73516 0.69397 0.95011 0.80397 0.93102 0.20426 0.09739 0.19228 0.50993 0.22975 0.51097 0.27387 0.51407 0.26282 0.51093 0.26709 0.51023 0.19302 0.51429 0.25658 0.50907 0.25723 0.51415 0.23415 0.51115 0.28700 0.47658 0.19588 0.51231 0.25069 0.51622 0.23627 0.50994 0.29211 0.51789 0.25425 0.51523 0.21979 0.49455 0.20131 0.51486 0.25702 0.51640 0.26817 0.50611 0.21947 0.50688 0.25209 0.50796 0.26713 0.50667 0.22237 0.50739 0.26777 0.50689 0.25195 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 S O O N N N N 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 1.061928 -0.544024 -0.543797 -0.132401 -0.544079 -0.404830 -0.248900 -0.189543 -0.053040 -0.471180 -0.155980 -0.619112 -0.449231 0.380757 -0.216417 0.372785 -0.650960 0.233880 -0.454169 -0.452107 -0.370077 -0.214252 -0.599999 -0.596803 0.260319 0.215155 0.223115 0.221976 0.296759 0.229128 0.233701 0.251699 0.201852 0.327546 0.237003 0.247506 0.197954 0.227863 0.264982 0.304134 0.228121 0.215428 0.274424 0.241024 0.224908 0.270951 0.224836 0.241166 0.00000 2.57302742e+00 -5.60086016e-01 -3.85233550e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 6.5400 -1.4236 -0.9792 6.7644 -157.3725 -139.0769 -151.0255 21.2749 1.7963 2.9859 -8.2142 10.0814 -1.8672 21.2749 1.7963 2.9859 515.0255 -37.8515 24.5429 48.2207 -90.2595 -56.4295 23.0786 -15.0197 19.5462 -34.8052 -10360.0377 -2417.1531 -963.4892 492.3521 -304.4434 114.7889 -54.9770 -158.2552 -15.0606 -2061.6365 -1988.5323 -600.5008 52.5345 -87.4474 87.7527 0 -1428.1174124 7.637E-9 6.472E-5 -6.1070625,7.4952527,-1.3881902,15.8173765,1.3354719,2.2199164 C01 [X(C17H24N4O2S1)] 2.5730274 -0.560086 -0.3852335 @ -0.000024724 -0.000084937 0.000484005 0.000173187 0.000045983 -0.000457785 0.000012600 -0.000004472 -0.000021247 0.000031572 0.000001483 0.000062915 -0.000118565 0.000036752 -0.000057422 0.000013605 -0.000003071 0.000029114 0.000042042 0.000036619 -0.000026407 0.000025290 0.000028924 -0.000019721 -0.000061609 0.000019428 -0.000048202 -0.000066117 0.000010435 0.000006967 0.000000713 -0.000056360 -0.000019892 0.000032541 -0.000041431 0.000050490 0.000074150 0.000084715 -0.000001801 0.000023421 -0.000056100 0.000015261 -0.000063826 -0.000000518 0.000011098 0.000037107 0.000042250 -0.000025923 -0.000054709 -0.000069257 -0.000046093 0.000037601 -0.000019873 -0.000024632 -0.000024779 0.000015446 0.000000974 -0.000039208 -0.000010437 0.000005713 -0.000027311 0.000006427 0.000004414 0.000035116 0.000007262 -0.000007828 -0.000033021 0.000028290 0.000001428 -0.000080855 -0.000026843 0.000075063 -0.000000352 0.000013682 0.000006167 0.000002346 -0.000009017 0.000002398 0.000007509 0.000006073 -0.000003392 0.000009477 -0.000002117 -0.000000332 0.000008416 0.000016568 0.000004300 -0.000005183 0.000010393 0.000002358 -0.000001846 0.000006626 -0.000009423 -0.000009301 -0.000015337 0.000003087 -0.000005794 -0.000002961 -0.000007709 -0.000033017 -0.000006242 0.000040656 -0.000002629 -0.000003510 0.000011013 0.000015954 -0.000010745 0.000026046 -0.000003446 0.000022335 0.000016274 0.000013282 -0.000002115 -0.000006139 -0.000007355 0.000001052 0.000001149 -0.000001177 0.000004587 0.000001824 -0.000002969 -0.000005750 0.000001511 -0.000004491 -0.000001166 -0.000001758 0.000005955 -0.000004554 0.000006073 0.000012750 -0.000007161 -0.000000447 -0.000000149 0.000013132 -0.000019729 0.000013861 0.000015316 -0.000026188 0.000004435 -0.000028195 -0.000007322 0.000039503 -0.000001610 -0.000030909 324.27249999999975 AuxInfo=1/0/N:23,24,17,22,19,21,12,10,20,13,16,11,14,8,18,9,15,6,5,7,4,2,3,1/E:(1,2)(22,23)/CRV:4.3,5.3,6.3,9.3,11.3,13.3,15.3,17.3,22.1,23.1/rA:48SO1O1NNNNCCCCCCC3C3C3CC3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;;s1;;s1;;s4s8;s8;s5s10;s9;s4s11;s8;s14;s12s15;s4;s6s15;s14;s6s16;s18;s19s21;s7;s7;s8;s9;s10;s10;s11;s12;s12;s13;s13;s5;s17;s17;s17;s19;s20;s6;s21;s22;s23;s23;s23;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2070 CBGUSER 000068788 EM64L-G09RevD.01 3-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 138 C1[X(C17H24N4O2S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 324.27249999999975 0 1 AuxInfo=1/0/N:23,24,17,22,19,21,12,10,20,13,16,11,14,8,18,9,15,6,5,7,4,2,3,1/E:(1,2)(22,23)/CRV:4.3,5.3,6.3,9.3,11.3,13.3,15.3,17.3,22.1,23.1/rA:48SO1O1NNNNCCCCCCC3C3C3CC3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;;s1;;s1;;s4s8;s8;s5s10;s9;s4s11;s8;s14;s12s15;s4;s6s15;s14;s6s16;s18;s19s21;s7;s7;s8;s9;s10;s10;s11;s12;s12;s13;s13;s5;s17;s17;s17;s19;s20;s6;s21;s22;s23;s23;s23;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-7567.inp" -scrdir="/scratch/" chk=000068788-Freq.chk nprocshared=4 mem=3GB #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 000068788 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 32 16 16 14 14 14 14 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 31.9720718 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 2 2 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000560 0.000079 0.139337 0.024920 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -8.926703e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2305.0606898125 296 684 296 93 93 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 48 48 48 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 0 324.27249999999975 AuxInfo=1/0/N:23,24,17,22,19,21,12,10,20,13,16,11,14,8,18,9,15,6,5,7,4,2,3,1/E:(1,2)(22,23)/CRV:4.3,5.3,6.3,9.3,11.3,13.3,15.3,17.3,22.1,23.1/rA:48SO1O1NNNNCCCCCCC3C3C3CC3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;;s1;;s1;;s4s8;s8;s5s10;s9;s4s11;s8;s14;s12s15;s4;s6s15;s14;s6s16;s18;s19s21;s7;s7;s8;s9;s10;s10;s11;s12;s12;s13;s13;s5;s17;s17;s17;s19;s20;s6;s21;s22;s23;s23;s23;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.625852 0.000000 1.622729 2.845067 0.000000 4.172245 4.737484 4.350788 0.000000 1.900610 2.862095 2.858279 2.849754 0.000000 9.462657 10.167902 9.858745 6.076535 7.594995 0.000000 1.873125 2.794776 2.800827 5.715647 2.988576 10.300674 0.000000 4.883818 5.494156 5.608371 2.501538 3.002961 4.709499 5.813062 0.000000 5.215819 5.771601 5.606643 1.498864 3.536986 4.652563 6.516665 1.576911 0.000000 4.152523 4.406626 5.242512 2.920433 2.464892 6.046895 5.057124 1.545735 2.583239 0.000000 2.836172 3.013415 3.909743 2.452931 1.498302 7.197270 4.118106 2.552891 2.960705 1.544316 0.000000 6.314529 7.090754 6.420422 2.529275 4.662713 3.783470 7.527287 2.603675 1.561862 3.973175 4.406386 0.000000 3.521759 3.620582 4.083494 1.487340 2.493062 7.063294 5.171522 2.937386 2.456314 2.519059 1.543990 3.847966 0.000000 6.309948 6.870932 7.091239 3.859110 4.419829 3.614763 7.040587 1.528771 2.557710 2.563140 3.925337 3.033074 4.333167 0.000000 7.321968 7.974321 7.881540 4.257588 5.433483 2.256391 8.153513 2.486823 2.798112 3.804529 4.998860 2.539998 5.066516 1.411372 0.000000 7.411393 8.154007 7.690900 3.841125 5.613454 2.286335 8.438651 2.950194 2.507775 4.413714 5.270044 1.509742 4.964013 2.552560 1.436558 0.000000 5.021503 5.536697 4.788235 1.481440 4.078430 6.609863 6.701503 3.864655 2.518605 4.369086 3.770660 2.917131 2.456396 5.065397 5.155220 4.371600 0.000000 8.680866 9.314358 9.273511 5.664263 6.782544 1.402196 9.403185 3.838893 4.188069 5.028126 6.334218 3.753117 6.445865 2.495814 1.425306 2.335801 6.482438 0.000000 6.939353 7.372943 7.931962 5.085527 5.121671 4.189495 7.411225 2.640578 3.876774 3.064656 4.590811 4.434771 5.290602 1.409128 2.399201 3.775777 6.370611 2.823669 0.000000 8.783689 9.543250 8.995861 5.139800 6.992822 1.415782 9.781394 4.304157 3.850651 5.747807 6.655849 2.678522 6.294706 3.639654 2.264077 1.392988 5.458984 2.300683 4.622087 0.000000 9.164381 9.706886 9.946024 6.586209 7.278764 2.591975 9.696681 4.433254 5.132154 5.328626 6.789371 4.985587 7.148397 2.912378 2.463016 3.672029 7.569530 1.415051 2.497620 3.700540 0.000000 8.355880 8.800445 9.313651 6.305305 6.528052 3.781262 8.761238 3.925614 4.965478 4.480812 6.009291 5.217824 6.618255 2.466797 2.767613 4.189212 7.483221 2.407344 1.431760 4.629312 1.413581 0.000000 2.767078 4.094902 3.103493 5.952113 3.382420 10.049621 1.484023 5.915222 6.651281 5.510709 4.779027 7.396587 5.770142 7.055310 8.036803 8.256260 6.901247 9.232981 7.481003 9.521681 9.573869 8.747223 0.000000 2.762520 3.109009 4.094420 6.173769 3.350760 10.267651 1.482993 5.773339 6.733599 4.778498 4.133395 7.875877 5.462720 6.810465 8.067556 8.592568 7.350610 9.218170 6.907434 9.933050 9.303008 8.213830 2.502226 0.000000 4.525558 5.437788 5.110241 2.718486 2.655364 5.038210 5.268496 1.112403 2.161656 2.158315 2.806908 2.787036 3.343593 2.148511 2.939132 3.252311 4.040960 4.245835 3.158203 4.569808 4.862826 4.387301 5.132329 5.373823 0.000000 5.875909 6.161220 6.376589 2.154145 4.275027 4.640372 7.251524 2.190445 1.122799 2.846171 3.342045 2.179853 2.671863 2.781341 2.948988 2.765235 2.895987 4.181290 3.945123 3.944639 5.063840 4.926112 7.543659 7.344179 3.078856 0.000000 4.248480 4.545303 5.502014 3.890767 2.670953 6.452972 4.737318 2.186989 3.538003 1.104537 2.175157 4.776621 3.478121 2.840414 4.219776 5.045182 5.365546 5.297744 2.903450 6.328442 5.356807 4.306635 5.155265 4.206690 2.466513 3.871435 0.000000 4.931537 4.869895 6.066426 3.390276 3.419264 6.091747 5.915839 2.186310 2.905813 1.108728 2.166863 4.346446 2.789267 2.786523 3.956767 4.640650 4.701864 5.051388 3.095233 5.888423 5.257334 4.395015 6.511825 5.514731 3.082920 2.720626 1.787698 0.000000 2.794286 2.397813 4.121634 3.419984 2.124381 8.120177 3.975295 3.513602 3.968701 2.191811 1.104967 5.463397 2.187678 4.742774 5.907295 6.278794 4.599815 7.182151 5.184915 7.651161 7.502416 6.593039 4.937276 3.777056 3.819563 4.168181 2.533316 2.479011 0.000000 6.851234 7.547621 6.796017 2.814107 5.357555 4.217665 8.222125 3.557822 2.202349 4.778616 5.021478 1.104460 4.147235 4.012475 3.399236 2.162619 2.626241 4.455232 5.395289 2.933553 5.760482 6.111350 8.139901 8.665121 3.811237 2.492160 5.683524 5.028570 6.031830 0.000000 6.004535 7.003648 5.936073 2.708585 4.435000 4.309412 7.096610 2.893556 2.179009 4.275447 4.545757 1.110093 4.127723 3.487220 3.109764 2.174124 3.078695 4.294013 4.855911 3.207334 5.490266 5.681078 6.779168 7.583640 2.627756 3.088652 4.948926 4.882461 5.646413 1.781574 0.000000 3.158899 3.132163 3.483403 2.122099 2.760954 8.056078 4.979504 3.961417 3.407981 3.483765 2.182510 4.638626 1.104756 5.404359 6.107443 5.889493 2.573433 7.501613 6.360261 7.196782 8.238224 7.705517 5.672724 5.470100 4.200235 3.656590 4.326495 3.781329 2.507264 4.795017 4.785640 0.000000 4.457430 4.238845 5.114174 2.170915 3.462327 7.025601 6.073525 3.281993 2.694832 2.764205 2.192548 4.129903 1.117738 4.433666 5.119929 5.078184 2.883827 6.406320 5.299726 6.331213 7.058710 6.545555 6.776415 6.192997 3.975330 2.420875 3.787565 2.571158 2.540971 4.311560 4.665280 1.797381 0.000000 2.378224 3.541188 2.706576 2.285228 1.049744 7.217726 3.588587 2.936003 3.126429 2.916025 2.070753 4.011741 2.453715 4.404471 5.185899 5.117509 3.363975 6.572787 5.337752 6.464623 7.251034 6.687171 3.670612 4.218718 2.430336 4.024516 3.326498 3.877747 2.926688 4.639093 3.638840 2.677011 3.533322 0.000000 4.598715 5.058319 4.149612 2.110649 4.083919 7.690312 6.363084 4.607967 3.447635 4.862129 3.929494 3.956840 2.612531 5.940344 6.162058 5.433493 1.103572 7.520529 7.191349 6.538195 8.564099 8.383590 6.640550 7.153682 4.677424 3.840484 5.801447 5.242708 4.602786 3.693054 3.956265 2.244096 3.165989 3.394093 0.000000 5.605338 6.345288 5.174700 2.137108 4.604275 6.311480 7.161265 4.182329 2.832298 4.986451 4.541153 2.623603 3.408768 5.250212 5.107713 4.102279 1.101649 6.368071 6.628394 5.046306 7.567141 7.640205 7.140622 7.900049 4.175377 3.381519 5.917833 5.423563 5.468740 2.187380 2.544819 3.562209 3.905126 3.726622 1.777860 0.000000 5.860498 6.141972 5.738512 2.178466 4.903305 6.592749 7.593097 4.307302 2.822016 4.761775 4.299508 3.209249 2.846039 5.329170 5.309457 4.496131 1.116809 6.541967 6.601824 5.455701 7.638909 7.626617 7.901701 8.136835 4.718934 2.762239 5.834075 4.844065 5.024564 2.665419 3.680532 3.021875 2.835346 4.317257 1.798286 1.799764 0.000000 6.524835 6.838252 7.686548 5.319783 4.834984 5.284091 6.844472 2.923671 4.330601 2.796543 4.294349 5.151085 5.251682 2.183837 3.409220 4.713217 6.708252 3.917990 1.095346 5.663809 3.468189 2.179804 7.036803 6.166890 3.387941 4.413279 2.310672 2.818090 4.696690 6.121547 5.507084 6.267421 5.278702 5.258656 7.410484 7.087777 6.988920 0.000000 9.441439 10.236314 9.497325 5.660014 7.724540 2.180156 10.510869 5.202925 4.527495 6.657041 7.432390 3.171009 6.910075 4.686044 3.336837 2.257759 5.712495 3.322420 5.708471 1.088683 4.686073 5.692741 10.204408 10.770097 5.408819 4.615416 7.298476 6.806079 8.449035 3.087513 3.597338 7.725197 6.951863 7.095813 6.770512 5.151952 5.647654 6.743796 0.000000 10.473855 11.181282 10.857123 7.070297 8.604028 1.017308 11.282045 5.714826 5.653759 7.027366 8.205280 4.732085 8.062631 4.559783 3.243455 3.260842 7.539028 2.160403 4.976188 2.164138 2.983245 4.332952 10.996082 11.228376 6.029153 5.592397 7.397310 7.030761 9.114925 5.067008 5.226161 9.052771 7.989339 8.223413 8.626381 7.195995 7.472858 6.067033 2.550646 0.000000 10.242684 10.778845 11.027333 7.653588 8.360686 2.978220 10.722685 5.528436 6.185836 6.397842 7.872821 5.940784 8.226890 4.007467 3.472253 4.543168 8.588498 2.207399 3.486482 4.294997 1.095374 2.186544 10.567291 10.286608 5.933029 6.071288 6.381762 6.280100 8.561157 6.649305 6.438614 9.319042 8.099316 8.333974 9.603022 8.546183 8.614363 4.361198 5.158260 2.997977 0.000000 8.950773 9.315073 10.018611 7.237776 7.195010 4.721406 9.201765 4.813893 5.953508 5.132360 6.670910 6.296050 7.415320 3.446313 3.863614 5.284805 8.468926 3.403408 2.180434 5.674900 2.164624 1.096211 9.225690 8.500204 5.248807 5.879563 4.782385 4.981873 7.127578 7.194666 6.737992 8.489940 7.310874 7.468126 9.332979 8.675551 8.609754 2.480993 6.721591 5.142171 2.499076 0.000000 2.814594 4.290101 2.533004 5.805787 3.583193 10.175606 2.117088 6.157091 6.658169 5.914691 5.038033 7.277680 5.766529 7.391547 8.242283 8.270659 6.552120 9.488232 7.993878 9.511198 9.976294 9.268554 1.102187 3.430729 5.332262 7.600890 5.741520 6.932570 5.303952 7.916602 6.574667 5.537487 6.836761 3.589859 6.190804 6.701659 7.601255 7.666955 10.095648 11.124508 10.987349 9.843896 0.000000 3.717254 4.869270 4.022553 7.051637 4.437520 10.929520 2.092239 6.890155 7.709048 6.450028 5.787159 8.429627 6.841299 7.941389 8.944409 9.226205 8.002844 10.080065 8.250990 10.463676 10.335551 9.463820 1.104913 2.808940 6.089118 8.598517 5.977765 7.432066 5.854906 9.199180 7.784660 6.730944 7.824731 4.768886 7.724393 8.222222 9.006038 7.744716 11.158790 11.852696 11.291250 9.858834 1.787642 0.000000 3.146462 4.525899 3.620309 5.583053 3.087967 9.124011 2.179072 5.182975 6.062085 4.936499 4.484707 6.724097 5.559248 6.194795 7.153846 7.446774 6.650630 8.288261 6.581750 8.674585 8.593740 7.792024 1.111018 2.755801 4.323314 6.990035 4.506639 5.988538 4.809289 7.557118 6.096294 5.668666 6.548233 3.337413 6.567228 6.821971 7.645480 6.187712 9.393243 10.048355 9.563528 8.271771 1.812971 1.805560 0.000000 2.827856 2.554913 4.307865 6.221839 3.568748 10.576753 2.116514 5.967063 6.837178 4.763103 4.001050 8.120736 5.275799 7.034696 8.333704 8.869892 7.365299 9.504360 7.109706 10.236319 9.573754 8.443907 3.432888 1.102066 5.757871 7.306059 4.283049 5.319289 3.369916 8.845609 7.955775 5.215905 5.868735 4.525257 7.121078 8.045187 8.045220 6.316490 11.082041 11.549464 10.567316 8.709291 4.221509 3.791040 3.754275 0.000000 3.118463 3.610541 4.495248 5.791689 3.023843 9.349732 2.177372 4.991785 6.124668 4.055306 3.739691 7.232286 5.197623 5.888106 7.168632 7.802424 7.092755 8.253947 5.891954 9.111638 8.270760 7.162846 2.770191 1.111354 4.592141 6.738353 3.330610 4.830729 3.544574 8.103092 6.973847 5.426611 5.893357 3.917325 7.063512 7.598951 7.859078 5.140670 9.994821 10.289515 9.233893 7.427551 3.751040 3.193330 2.557806 1.813338 0.000000 3.718840 4.038066 4.879231 7.243758 4.402336 11.117753 2.091106 6.742680 7.771335 5.783125 5.227357 8.862059 6.566417 7.688376 8.950595 9.525948 8.412965 10.040126 7.676606 10.839943 10.042137 8.914786 2.788590 1.104872 6.284566 8.402325 5.110372 6.508993 4.853280 9.681570 8.518056 6.554671 7.293362 5.217637 8.196856 8.922149 9.223123 6.888073 11.688379 12.055921 10.984169 9.112174 3.785382 2.642883 3.136960 1.787882 1.806081 0.000000 C17H24N4O2S 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 0 324.27249999999975 AuxInfo=1/0/N:23,24,17,22,19,21,12,10,20,13,16,11,14,8,18,9,15,6,5,7,4,2,3,1/E:(1,2)(22,23)/CRV:4.3,5.3,6.3,9.3,11.3,13.3,15.3,17.3,22.1,23.1/rA:48SO1O1NNNNCCCCCCC3C3C3CC3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;;s1;;s1;;s4s8;s8;s5s10;s9;s4s11;s8;s14;s12s15;s4;s6s15;s14;s6s16;s18;s19s21;s7;s7;s8;s9;s10;s10;s11;s12;s12;s13;s13;s5;s17;s17;s17;s19;s20;s6;s21;s22;s23;s23;s23;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4322069 0.1143712 0.1010363 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= 19306 NPrTT= 96716 LenC2= 16454 LenP2D= 50633. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 296 RedAO= T EigKep= 4.36D-04 NBF= 296 NBsUse= 296 1.00D-06 EigRej= -1.00D+00 NBFU= 296 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= 281 284 285 285 285 MxSgAt= 48 MxSgA2= 48. 1 Closed 1 0 1 -1427.39280037018 -1427.08220513768 0.310595232502 -1427.31850482820 -0.236299690524 -1426.99871485056 0.319789977642 -1428.09464744991 -1.095932599355 -1428.06293267000 0.031714779917 -1428.08703663384 -0.024103963847 -1428.11339837081 -0.026361736961 -1428.11725068391 -0.003852313104 -1428.11745449003 -0.000203806124 -1428.11747618095 -0.000021690916 -1428.11748075092 -0.000004569974 -1428.11737905584 0.000101695088 -1428.11738612628 -0.000007070440 -1428.11737803992 0.000008086358 -1428.11738718282 -0.000009142897 -1428.11738754657 -0.000000363752 -1428.11738755623 -0.000000009662 -1428.11738755681 -0.000000000584 -1428.11738755694 -0.000000000126 -1428.11738755699 -0.000000000049 -1428.11738756 21 1.421991532228e+03 -7.954744299439e+03 2.799574689842e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 285538 IEndB= 285538 NGot= 402653184 MDV= 402472199 LenX= 402472199 LenY= 402384142 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= 48. Will process 49 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111111111111 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= 402652404 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 750000000 NMat= 147 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= 147 NMatS0= 147 NMatT0= 0 NMatD0= 147 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 147 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 144 vectors produced by pass 0 Test12= 1.89D-14 1.00D-09 XBig12= 6.07D+02 1.17D+01. AX will form 144 AO Fock derivatives at one time. 144 vectors produced by pass 1 Test12= 1.89D-14 1.00D-09 XBig12= 2.06D+02 4.80D+00. 144 vectors produced by pass 2 Test12= 1.89D-14 1.00D-09 XBig12= 8.43D-01 1.27D-01. 144 vectors produced by pass 3 Test12= 1.89D-14 1.00D-09 XBig12= 3.06D-04 1.72D-03. 95 vectors produced by pass 4 Test12= 1.89D-14 1.00D-09 XBig12= 3.78D-08 1.08D-05. 10 vectors produced by pass 5 Test12= 1.89D-14 1.00D-09 XBig12= 3.56D-12 1.78D-07. 3 vectors produced by pass 6 Test12= 1.89D-14 1.00D-09 XBig12= 1.70D-15 3.76D-09. InvSVY: IOpt=1 It= 1 EMax= 3.20D-14 Solved reduced A of dimension 684 with 147 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 249.87 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 314.344 -6.669 257.826 -5.122 18.055 177.437 538.759 -17.617 517.647 -28.596 71.813 374.491 (Enter /mnt/data/applications/G09/g09/l716.exe) PT9571S Sat Jun 3 22:54:52 2017 -88.29530 -18.76549 -18.76405 -14.04435 -14.04147 -14.02451 -14.00435 -9.94093 -9.93767 -9.93716 -9.93317 -9.92845 -9.92786 -9.92490 -9.91627 -9.91158 -9.90784 -9.90665 -9.90606 -9.90202 -9.90151 -9.90019 -9.89513 -9.89222 -7.88573 -5.90576 -5.90363 -5.90325 -0.97572 -0.89574 -0.88091 -0.85996 -0.84564 -0.81835 -0.77590 -0.73917 -0.71914 -0.68750 -0.67310 -0.65931 -0.65787 -0.63577 -0.63209 -0.61450 -0.58417 -0.55621 -0.54748 -0.54576 -0.53546 -0.50296 -0.49395 -0.48081 -0.46705 -0.45241 -0.44254 -0.43765 -0.42925 -0.42316 -0.42258 -0.41383 -0.40687 -0.40652 -0.39502 -0.38713 -0.38136 -0.37539 -0.37156 -0.36867 -0.36666 -0.36349 -0.36344 -0.35680 -0.34321 -0.34157 -0.33918 -0.32866 -0.32750 -0.31953 -0.31217 -0.30213 -0.28549 -0.28052 -0.27136 -0.26233 -0.25683 -0.24067 -0.23737 -0.23669 -0.21685 -0.20803 -0.20121 -0.18117 -0.17735 -0.09720 -0.04378 -0.03159 -0.01740 -0.01134 0.01968 0.02292 0.04798 0.06166 0.07291 0.08041 0.09028 0.09601 0.09867 0.10306 0.10614 0.10774 0.11217 0.11573 0.11707 0.12006 0.12538 0.13123 0.13732 0.14558 0.14992 0.15287 0.15921 0.16005 0.16324 0.16654 0.16763 0.17150 0.17480 0.17776 0.18633 0.19246 0.19462 0.20256 0.20369 0.20718 0.21016 0.21421 0.22241 0.22481 0.23273 0.23699 0.24578 0.24867 0.25184 0.26093 0.26861 0.27426 0.28027 0.28484 0.28681 0.28982 0.30311 0.30747 0.31405 0.32378 0.33489 0.33726 0.34100 0.34245 0.34830 0.35036 0.35552 0.35995 0.36579 0.36728 0.37221 0.38056 0.39058 0.39584 0.40216 0.40750 0.40882 0.41649 0.42140 0.43184 0.43437 0.44314 0.45659 0.46576 0.47297 0.47945 0.48193 0.49428 0.50545 0.51791 0.52323 0.53368 0.54265 0.55273 0.55511 0.55805 0.56534 0.57709 0.57873 0.58247 0.59292 0.59538 0.60811 0.61228 0.62815 0.63608 0.64580 0.65349 0.67410 0.68954 0.69775 0.71407 0.73237 0.74994 0.75212 0.76510 0.77890 0.80171 0.81286 0.81826 0.83396 0.84096 0.84127 0.85891 0.87175 0.87419 0.89646 0.89972 0.91950 0.94247 0.94683 0.95318 0.96713 0.97958 0.98153 0.98846 0.99519 1.00902 1.02600 1.04914 1.05251 1.06897 1.07681 1.08578 1.09607 1.10214 1.10684 1.11984 1.12612 1.12906 1.13294 1.15159 1.16075 1.17567 1.19223 1.19765 1.20072 1.21080 1.23359 1.24293 1.25494 1.30069 1.30877 1.32524 1.34452 1.38459 1.44353 1.46588 1.46972 1.47831 1.48415 1.58942 1.61200 1.67223 5.07353 5.11247 5.16087 7.31132 22.33707 22.50968 22.51331 22.53033 22.56918 22.57425 22.58140 22.59858 22.62140 22.64023 22.66779 22.68696 22.69457 22.70562 22.74547 22.77919 22.82573 31.44169 31.48689 31.49261 31.56203 41.43749 41.44893 191.53467 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 S O O N N N N 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 1.062139 -0.544109 -0.543824 -0.132440 -0.544207 -0.404813 -0.248961 -0.189589 -0.053173 -0.471146 -0.155822 -0.619035 -0.449132 0.380951 -0.216433 0.372707 -0.650948 0.233852 -0.454198 -0.452142 -0.370080 -0.214305 -0.599938 -0.596789 0.260324 0.215175 0.223100 0.221953 0.296685 0.229131 0.233713 0.251694 0.201836 0.327545 0.236998 0.247507 0.197963 0.227860 0.264990 0.304139 0.228120 0.215451 0.274409 0.241014 0.224893 0.270928 0.224833 0.241174 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 S O O N N N N C C C C C C C C C C C C C C C C C 1.062139 -0.544109 -0.543824 -0.132440 -0.216662 -0.100674 -0.248961 0.070736 0.162002 -0.026094 0.140863 -0.156192 0.004397 0.380951 -0.216433 0.372707 0.031520 0.233852 -0.226338 -0.187152 -0.141960 0.001146 0.140378 0.140146 0.00000 -2.55274837e+00 -5.84484685e-01 4.73974120e-01 3.14344269e+02 -6.66895068e+00 2.57826330e+02 -5.12247633e+00 1.80548413e+01 1.77436875e+02 -9.1169 -7.5764 -6.4264 0.0011 0.0013 0.0018 13.7340 14.8969 33.1740 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 11.8898 13.7149 33.1572 53.2031 67.6421 72.0366 108.1203 136.2710 147.3974 165.0966 199.4370 200.8881 202.7779 217.4845 224.9463 234.7472 245.6997 253.5725 279.9605 300.0330 306.3999 324.5076 331.4638 346.8406 377.9912 381.5760 388.1892 395.4363 420.2467 446.7321 449.8855 463.5988 497.7990 507.9169 511.9098 520.2284 536.0837 558.8410 592.6089 604.9921 620.7847 681.9748 730.9586 752.4732 764.6837 775.1701 787.5205 808.6402 815.7273 822.4003 843.8136 859.8977 878.0770 892.9538 902.2973 924.6389 949.0929 953.3096 969.8559 982.9777 1012.2480 1020.6409 1030.7907 1043.1722 1054.6297 1068.3399 1078.5404 1080.0987 1091.3413 1104.3126 1113.1859 1116.9661 1123.4178 1148.5319 1169.3611 1173.0797 1178.9569 1196.9172 1209.0523 1210.6068 1225.8050 1230.7530 1237.6235 1251.2286 1267.0930 1274.4532 1284.6310 1294.6909 1308.2059 1321.2775 1331.7482 1350.3296 1352.1580 1357.2138 1370.4993 1402.5715 1407.9292 1417.7034 1418.7228 1435.1911 1447.0632 1448.8776 1452.2047 1463.3145 1464.2983 1468.5321 1469.0850 1480.5641 1484.4129 1490.9023 1503.4055 1566.5407 1618.2514 1627.7989 2838.6562 2879.6027 2892.0685 2939.8931 2944.1193 2944.1663 2964.5093 2982.2287 3036.7630 3043.9915 3045.8299 3048.2899 3050.8866 3052.1955 3057.2496 3097.8601 3103.3941 3105.0629 3124.0279 3140.0554 3156.7139 3213.7483 3218.8354 3613.0859 4.7196 4.5232 5.1355 3.2380 3.9684 3.8540 4.1019 7.4330 2.8209 3.8116 2.9000 3.4545 1.3990 2.7145 3.0256 1.3181 2.0134 3.2356 3.4473 2.7025 4.3787 2.9448 2.9352 5.0787 3.2634 3.0751 4.2594 3.5040 3.8424 3.7440 3.3811 3.6723 1.6467 5.4502 2.0045 4.6513 3.1641 3.9828 4.0127 4.0759 3.4846 3.6069 4.8158 1.5599 4.4359 2.1160 2.0642 2.1200 13.2351 5.0764 3.7795 4.3271 1.4340 2.3653 2.1132 2.5158 3.7330 1.3211 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