Gaussian 09 GINC-KIMIK2020 CBGUSER 000296418 EM64L-G09RevD.01 22-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 336.21369999999973 0 1 AuxInfo=1/0/N:16,17,21,26,24,25,10,22,23,9,11,19,14,20,8,13,12,18,15,7,6,1,5,3,4,2/E:(1,2)(5,6)(8,9)/CRV:4.3,5.3,6.3,8.3,9.3,14.3,17.3,18.3,19.3,22.1,23.1,24.1/rA:52O1OO1OO1NNCCCCC3CCC3CCC3CC3CC3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s6;s8;s9;s6s10;s1s7s8;s7;s13;s2s3s6;s14;s14;s4s5s13;s2;s19;s4;s20;s20;s22;s23;s24s25;s8;s9;s9;s10;s10;s11;s11;s13;s7;s14;s16;s16;s16;s17;s17;s17;s19;s19;s21;s21;s21;s22;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-20191.inp" -scrdir="/scratch/" chk=000296418.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000296418 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 16 16 16 16 16 14 14 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 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 2 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 2 2 3 4 4 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 13 13 13 14 14 14 16 16 16 17 17 17 19 19 19 20 20 21 21 21 22 22 23 23 24 24 25 25 26 12 15 19 15 18 21 18 8 11 15 12 13 35 9 12 27 10 28 29 11 30 31 32 33 14 18 34 16 17 36 37 38 39 40 41 42 20 43 44 22 23 45 46 47 24 48 25 49 26 50 26 51 52 1.2182 1.3868 1.4719 1.2125 1.3713 1.4536 1.209 1.4951 1.4999 1.4035 1.3941 1.472 1.0299 1.5431 1.5484 1.1232 1.5382 1.1129 1.1023 1.5364 1.1049 1.1039 1.1102 1.1129 1.5593 1.5324 1.1335 1.5291 1.5294 1.1216 1.0956 1.0971 1.0981 1.0967 1.098 1.0965 1.4997 1.1051 1.1073 1.403 1.4025 1.0946 1.0942 1.0953 1.3972 1.0891 1.3977 1.0957 1.3991 1.0886 1.3984 1.0894 1.0886 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 15 18 8 8 11 12 12 13 6 6 6 9 9 12 8 8 8 10 10 28 9 9 9 11 11 30 6 6 6 10 10 32 1 1 7 7 7 7 14 14 18 13 13 13 16 16 17 2 2 3 14 14 14 37 37 38 14 14 14 40 40 41 4 4 5 2 2 2 20 20 43 19 19 22 4 4 4 45 45 46 20 20 24 20 20 25 22 22 26 23 23 26 24 24 25 2 4 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 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 21 21 21 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 19 21 11 15 15 13 35 35 9 12 27 12 27 27 10 28 29 28 29 29 11 30 31 30 31 31 10 32 33 32 33 33 7 8 8 14 18 34 18 34 34 16 17 36 17 36 36 3 6 6 37 38 39 38 39 39 40 41 42 41 42 42 5 13 13 20 43 44 43 44 44 22 23 23 45 46 47 46 47 47 24 48 48 25 49 49 26 50 50 26 51 51 25 52 52 116.902 117.2316 110.341 120.3419 117.7789 120.9607 121.1121 116.3033 106.4192 108.0497 111.1846 111.4014 110.9251 108.8233 106.9195 110.324 111.0908 110.6779 111.6797 106.2008 106.0738 110.8894 111.224 111.0307 111.3009 106.4023 105.9161 111.4299 107.0121 113.0694 111.6725 107.616 122.1234 123.7237 114.0197 113.933 106.6761 108.8959 109.3051 108.6729 109.2746 109.5109 112.2898 106.5998 111.1702 108.5035 108.5906 123.2299 109.1738 127.3127 111.2191 111.9276 111.8371 107.5799 107.2273 106.7796 111.9614 112.0709 110.8913 107.5722 106.7287 107.3386 122.4685 108.0875 129.433 104.5164 104.9976 109.5021 113.4546 114.1401 109.6467 120.0071 119.9895 120.0032 110.1824 108.8128 102.5951 110.8987 112.0906 111.9183 119.8853 120.2306 119.8841 119.8156 120.5675 119.6159 120.1161 119.8881 119.9957 120.1925 119.6217 120.1858 119.9845 119.9806 120.0349 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 19 19 15 15 15 21 21 18 18 18 11 11 11 15 15 15 8 8 8 15 15 15 8 8 11 11 13 13 35 35 12 12 12 35 35 35 6 6 6 12 12 12 27 27 27 6 6 9 9 27 27 8 8 8 28 28 28 29 29 29 9 9 9 30 30 30 31 31 31 7 7 7 18 18 18 34 34 34 7 7 14 14 34 34 13 13 13 17 17 17 36 36 36 13 13 13 16 16 16 36 36 36 2 2 43 43 44 44 19 19 23 23 19 19 22 22 20 20 48 48 20 20 49 49 22 22 50 50 23 23 51 51 2 2 2 2 2 4 4 4 4 4 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 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 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 19 19 19 19 19 19 20 20 20 20 20 20 20 20 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 15 15 19 19 19 18 18 21 21 21 8 8 8 8 8 8 11 11 11 11 11 11 15 15 15 15 12 12 12 12 13 13 13 13 13 13 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 14 14 14 14 14 14 14 14 14 18 18 18 18 18 18 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 20 20 20 20 20 20 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 26 26 26 26 3 6 20 43 44 5 13 45 46 47 9 12 27 9 12 27 10 32 33 10 32 33 2 3 2 3 1 8 1 8 14 18 34 14 18 34 10 28 29 10 28 29 10 28 29 1 7 1 7 1 7 11 30 31 11 30 31 11 30 31 6 32 33 6 32 33 6 32 33 16 17 36 16 17 36 16 17 36 4 5 4 5 4 5 37 38 39 37 38 39 37 38 39 40 41 42 40 41 42 40 41 42 22 23 22 23 22 23 24 48 24 48 25 49 25 49 26 50 26 50 26 51 26 51 25 52 25 52 24 52 24 52 -1.5839 172.6994 143.0617 -97.2677 20.3869 0.8363 179.7405 -50.4244 71.3603 -169.9416 -4.7262 115.0183 -125.6251 137.7353 -102.5203 16.8364 16.2164 139.5597 -103.0481 -127.3185 -3.9752 113.417 25.1565 -160.857 164.9371 -21.0764 8.1652 -175.8843 173.1022 -10.9473 104.0408 -135.26 -17.4362 -61.5883 59.1108 176.9347 -8.6824 111.7329 -130.7675 -126.2263 -5.8111 111.6885 112.3829 -127.2018 -9.7023 -112.6781 71.4454 3.8752 -172.0012 126.4821 -49.3944 18.4141 -102.2305 139.5757 -101.7748 137.5806 19.3868 140.1287 19.4841 -98.7097 -21.0878 -143.3912 95.0607 99.4653 -22.8382 -144.3863 -142.1999 95.4967 -26.0514 -69.8376 54.1719 172.9707 170.9446 -65.0459 53.7529 51.763 175.7725 -65.4288 138.7416 -42.4555 -97.6411 81.1619 21.1673 -160.0298 -177.1203 -56.7515 63.0222 58.217 178.5858 -61.6406 -61.1315 59.2373 179.0109 -71.5941 49.3882 169.3204 51.4876 172.4699 -67.5979 170.7841 -68.2336 51.6986 -107.235 72.6122 138.9536 -41.1992 12.3648 -167.788 -179.5125 0.5432 0.6404 -179.304 179.7125 -0.658 -0.4403 179.1892 -0.398 179.7216 179.5465 -0.3338 -0.0022 179.9973 -179.6353 0.3642 -0.0439 -179.9818 179.8362 -0.1016 0.2449 -179.8173 -179.7546 0.1832 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 290 312 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 52 52 52 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= 21736 NPrTT= 110370 LenC2= 18855 LenP2D= 57409. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 312 RedAO= T EigKep= 9.32D-04 NBF= 312 NBsUse= 312 1.00D-06 EigRej= -1.00D+00 NBFU= 312 Using GEDIIS/GDIIS optimizer. local minimum Step number 20 out of a maximum of 290 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00094 0.00171 0.00355 0.00358 0.00387 0.00408 0.00541 0.00567 0.00773 0.00820 0.00854 0.01052 0.01259 0.01550 0.01963 0.02055 0.02080 0.02087 0.02098 0.02106 0.02109 0.02111 0.02116 0.02132 0.02440 0.02833 0.03199 0.03327 0.03488 0.04185 0.04489 0.04622 0.04655 0.04869 0.04976 0.05129 0.05130 0.05372 0.05395 0.05481 0.05498 0.05554 0.05651 0.05660 0.05909 0.06256 0.06591 0.06638 0.06837 0.07188 0.07262 0.07436 0.08130 0.09229 0.09421 0.10171 0.10619 0.11021 0.11604 0.13928 0.15582 0.15813 0.15949 0.15970 0.15996 0.15999 0.16000 0.16000 0.16003 0.16005 0.16009 0.16033 0.16057 0.16111 0.16259 0.16479 0.16846 0.17176 0.18495 0.18878 0.19756 0.21706 0.21927 0.21966 0.22042 0.22899 0.23547 0.24023 0.24524 0.24946 0.25038 0.25245 0.25523 0.25687 0.26689 0.27041 0.27479 0.27622 0.28190 0.29243 0.29432 0.29811 0.30113 0.30414 0.31121 0.31332 0.31449 0.32217 0.32273 0.32443 0.32553 0.32917 0.32974 0.33142 0.33269 0.33384 0.33708 0.33890 0.33948 0.34000 0.34058 0.34080 0.34147 0.34203 0.34258 0.34316 0.34387 0.34863 0.34911 0.34967 0.34975 0.35201 0.35690 0.37740 0.39554 0.41636 0.41679 0.43056 0.44761 0.45269 0.45440 0.45868 0.46033 0.46447 0.49119 0.51232 0.82153 0.96946 0.99251 1.22034 RFO step: Lambda=-1.00881948D-07. 1 2 0.00126914 0.00000092 0.00000057 0.00000005 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 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 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1.87930 1.80971 1.93540 1.95703 1.91264 1.95970 1.88899 1.78948 1.90949 1.92278 2.00048 1.94268 1.89631 2.15827 2.14318 1.98150 1.98815 1.89173 1.88316 1.91676 1.87577 1.90685 1.92260 1.95798 1.84088 1.93947 1.89948 1.89992 2.15358 1.92363 2.20594 1.92184 1.94845 1.93204 1.89782 1.88492 1.87694 1.93455 1.96274 1.92086 1.88738 1.87584 1.87948 2.15111 1.93203 2.19936 1.90732 1.82764 1.87289 1.95227 1.97444 1.92167 2.10370 2.09515 2.08432 1.92441 1.92030 1.82680 1.90824 1.94256 1.94047 2.10177 2.08515 2.09626 2.09646 2.08630 2.10033 2.09352 2.09421 2.09546 2.09844 2.09161 2.09313 2.09185 2.09533 2.09601 0.05897 -3.09005 2.15002 -2.03915 0.00299 -0.00738 3.09681 -1.01579 1.09038 -3.10658 -0.21510 1.89810 -2.31033 2.65739 -1.51259 0.56216 0.52788 2.65815 -1.54148 -2.35941 -0.22914 1.85441 0.20586 -2.94344 3.05359 -0.09571 -0.04089 3.07772 -3.10999 0.00862 1.73552 -2.40844 -0.34549 -1.47984 0.65938 2.72233 -0.18806 1.90230 -2.32125 -2.31942 -0.22906 1.83057 1.85498 -2.33784 -0.27821 -2.03607 1.12828 0.00420 -3.11463 2.16467 -0.95417 0.50088 -1.55046 2.61894 -1.54801 2.68383 0.57004 2.62227 0.57093 -1.54286 -0.61570 -2.68286 1.43959 1.45144 -0.61573 -2.77645 -2.73196 1.48406 -0.67667 -1.08369 1.08664 -3.13070 3.07405 -1.03880 1.02705 1.00151 -3.11135 -1.04550 2.86079 -0.31948 -1.24035 1.86256 0.81295 -2.36732 -3.04909 -0.93926 1.15108 1.05313 -3.12023 -1.02989 -1.03879 1.07104 -3.12181 -1.07494 1.04014 3.13554 1.08600 -3.08211 -0.98671 -3.10553 -0.99045 1.10495 -1.77739 1.35723 2.49018 -0.65839 0.30798 -2.84059 3.13489 -0.00515 0.00023 -3.13980 -3.13295 -0.00587 0.00174 3.12883 -0.00066 3.13764 3.13937 -0.00551 -0.00329 3.14030 -3.13026 0.01333 -0.00088 3.13902 -3.13918 0.00072 0.00285 -3.13705 -3.14074 0.00254 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000116 0.000014 0.006295 0.001269 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.873045e-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 1 2 2 3 4 4 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 13 13 13 14 14 14 16 16 16 17 17 17 19 19 19 20 20 21 21 21 22 22 23 23 24 24 25 25 26 12 15 19 15 18 21 18 8 11 15 12 13 35 9 12 27 10 28 29 11 30 31 32 33 14 18 34 16 17 36 37 38 39 40 41 42 20 43 44 22 23 45 46 47 24 48 25 49 26 50 26 51 52 1.2704 1.4251 1.5047 1.2594 1.3886 1.4854 1.2544 1.4964 1.4846 1.3733 1.3754 1.4627 1.0329 1.5551 1.5653 1.1058 1.5537 1.1039 1.1022 1.5446 1.1052 1.1031 1.1012 1.1073 1.5768 1.5294 1.1059 1.5443 1.5462 1.1085 1.1055 1.1038 1.1049 1.1065 1.1059 1.1049 1.5106 1.1036 1.1031 1.4174 1.4197 1.1028 1.1026 1.0984 1.4134 1.0969 1.4122 1.0967 1.4144 1.0958 1.4154 1.0959 1.096 -DE/DX = 0.0001|-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 = -0.0001|-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 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 15 18 8 8 11 12 12 13 6 6 6 9 9 12 8 8 8 10 10 28 9 9 9 11 11 30 6 6 6 10 10 32 1 1 7 7 7 7 14 14 18 13 13 13 16 16 17 2 2 3 14 14 14 37 37 38 14 14 14 40 40 41 4 4 5 2 2 2 20 20 43 19 19 22 4 4 4 45 45 46 20 20 24 20 20 25 22 22 26 23 23 26 24 24 25 2 4 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 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 21 21 21 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 19 21 11 15 15 13 35 35 9 12 27 12 27 27 10 28 29 28 29 29 11 30 31 30 31 31 10 32 33 32 33 33 7 8 8 14 18 34 18 34 34 16 17 36 17 36 36 3 6 6 37 38 39 38 39 39 40 41 42 41 42 42 5 13 13 20 43 44 43 44 44 22 23 23 45 46 47 46 47 47 24 48 48 25 49 49 26 50 50 26 51 51 25 52 52 116.9055 116.0933 111.1405 125.9004 121.1129 122.9486 117.5395 119.385 104.2032 112.9821 108.228 111.405 112.5936 107.4684 105.8463 108.093 111.2323 111.6697 112.288 107.6711 103.6866 110.891 112.1308 109.5904 112.28 108.2301 102.5336 109.4081 110.1662 114.6172 111.3049 108.6497 123.6625 122.7923 113.5316 113.9073 108.3764 107.9111 109.8106 107.4765 109.2687 110.1563 112.1842 105.4795 111.1228 108.8344 108.8518 123.3949 110.2133 126.3903 110.1148 111.6389 110.6944 108.7386 108.0006 107.5379 110.8427 112.4528 110.0498 108.14 107.4798 107.6942 123.2514 110.7003 126.0089 109.2804 104.711 107.3086 111.8549 113.1283 110.1104 120.5322 120.0414 119.4252 110.261 110.0268 104.6695 109.333 111.301 111.1776 120.4227 119.4697 120.1075 120.1146 119.5347 120.3455 119.9483 119.9897 120.0617 120.2342 119.8412 119.9246 119.8548 120.0545 120.0906 -DE/DX = -0.0001|-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 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 19 19 15 15 15 21 21 18 18 18 11 11 11 15 15 15 8 8 8 15 15 15 8 8 11 11 13 13 35 35 12 12 12 35 35 35 6 6 6 12 12 12 27 27 27 6 6 9 9 27 27 8 8 8 28 28 28 29 29 29 9 9 9 30 30 30 31 31 31 7 7 7 18 18 18 34 34 34 7 7 14 14 34 34 13 13 13 17 17 17 36 36 36 13 13 13 16 16 16 36 36 36 2 2 43 43 44 44 19 19 23 23 19 19 22 22 20 20 48 48 20 20 49 49 22 22 50 50 23 23 51 2 2 2 2 2 4 4 4 4 4 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 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 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 19 19 19 19 19 19 20 20 20 20 20 20 20 20 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 15 15 19 19 19 18 18 21 21 21 8 8 8 8 8 8 11 11 11 11 11 11 15 15 15 15 12 12 12 12 13 13 13 13 13 13 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 14 14 14 14 14 14 14 14 14 18 18 18 18 18 18 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 20 20 20 20 20 20 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 26 26 26 3 6 20 43 44 5 13 45 46 47 9 12 27 9 12 27 10 32 33 10 32 33 2 3 2 3 1 8 1 8 14 18 34 14 18 34 10 28 29 10 28 29 10 28 29 1 7 1 7 1 7 11 30 31 11 30 31 11 30 31 6 32 33 6 32 33 6 32 33 16 17 36 16 17 36 16 17 36 4 5 4 5 4 5 37 38 39 37 38 39 37 38 39 40 41 42 40 41 42 40 41 42 22 23 22 23 22 23 24 48 24 48 25 49 25 49 26 50 26 50 26 51 26 51 25 52 25 52 24 52 24 3.3714 -177.0383 123.2073 -116.8201 0.1909 -0.4333 177.4071 -58.1375 62.5366 -177.9331 -12.301 108.781 -132.3404 152.2458 -86.6723 32.2063 30.2308 152.2873 -88.334 -135.1673 -13.1108 106.2679 11.791 -168.634 174.9165 -5.5085 -2.3347 176.3525 -178.2088 0.4784 99.4326 -138.0266 -19.8097 -84.7661 37.7746 155.9916 -10.7971 108.9746 -133.0214 -132.9246 -13.153 104.8511 106.2554 -133.9729 -15.9689 -116.6575 64.6423 0.2472 -178.4529 124.0244 -54.6758 28.7121 -88.8251 150.0636 -88.6853 153.7775 32.6662 150.259 32.7218 -88.3895 -35.2773 -153.7215 82.4822 83.1623 -35.2819 -159.0782 -156.5287 85.0271 -38.7692 -61.995 62.3548 -179.2849 176.2544 -59.3959 58.9644 57.4938 -178.1564 -59.7962 163.9307 -18.3019 -71.0701 106.6972 46.5805 -135.6522 -174.6635 -53.7763 65.9861 60.3772 -178.7356 -58.9732 -59.4752 61.412 -178.8256 -61.5981 59.5863 179.6459 62.2135 -176.602 -56.5425 -177.9444 -56.7599 63.2996 -101.8599 77.7392 142.6619 -37.739 17.6224 -162.7785 179.6137 -0.2958 0.0122 -179.8973 -179.5028 -0.3254 0.1007 179.2781 -0.0377 179.7715 179.8711 -0.3197 -0.1884 179.9268 -179.3591 0.7562 -0.0492 179.8543 -179.8583 0.0453 0.1624 -179.7411 -179.953 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 336.21369999999973 AuxInfo=1/0/N:16,17,21,26,24,25,10,22,23,9,11,19,14,20,8,13,12,18,15,7,6,1,5,3,4,2/E:(1,2)(5,6)(8,9)/CRV:4.3,5.3,6.3,8.3,9.3,14.3,17.3,18.3,19.3,22.1,23.1,24.1/rA:52O1OO1OO1NNCCCCC3CCC3CCC3CC3CC3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s6;s8;s9;s6s10;s1s7s8;s7;s13;s2s3s6;s14;s14;s4s5s13;s2;s19;s4;s20;s20;s22;s23;s24s25;s8;s9;s9;s10;s10;s11;s11;s13;s7;s14;s16;s16;s16;s17;s17;s17;s19;s19;s21;s21;s21;s22;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.1954420 0.1869291 0.1199772 -14.03363 -14.01360 -10.04105 -10.03402 -9.99492 -9.95607 -9.95387 -9.94964 -9.94585 -9.93257 -9.91502 -9.91165 -9.90395 -9.90338 -9.90300 -9.90157 -9.90085 -9.89606 -9.89548 -9.88284 -9.87753 -1.04153 -1.02903 -0.97262 -0.95967 -0.94628 -0.87204 -0.84257 -0.78544 -0.73842 -0.72874 -0.70423 -0.69268 -0.68233 -0.67793 -0.64012 -0.63178 -0.62105 -0.58653 -0.55320 -0.54791 -0.53071 -0.52762 -0.52488 -0.51388 -0.50538 -0.49167 -0.47379 -0.46546 -0.45654 -0.44456 -0.43844 -0.43027 -0.42074 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-0.18062 0.46415 0.34254 -0.05288 -0.14798 0.02929 0.07141 -0.37965 0.27779 0.10191 -0.53750 -0.13685 -0.13050 -0.17512 -0.05045 -0.01939 0.18653 0.11049 -0.10622 -0.40435 0.21701 0.15004 -0.16708 0.13150 0.10299 -0.09954 0.26116 -0.14691 0.11817 -0.08303 0.03981 0.06551 -0.11619 -0.22265 -0.31813 -0.54895 -0.48820 -0.72225 0.16574 -0.01316 -0.04805 0.16654 0.23112 0.18491 -0.35298 0.39089 0.07742 0.04866 0.01495 0.08494 0.11805 -0.21784 0.35069 -0.22526 -0.04367 -0.08854 0.20888 0.27794 -0.19729 -0.08920 -0.47980 -0.11477 0.59895 -0.69659 -1.49011 -1.74397 -1.49351 -0.37191 0.27507 -0.07158 0.83826 -0.32479 -0.54316 0.27102 0.47404 0.31452 0.19383 0.19732 -0.09465 0.19096 -0.10089 -0.16235 -0.36559 -0.06924 0.03536 -0.01555 0.09316 -0.09742 0.11393 -0.34835 0.08031 -0.13640 0.19942 -0.24716 -0.24882 0.14547 0.66168 0.36112 1.31591 -0.07236 -2.51284 2.23582 1.02474 0.56052 0.57196 -0.34798 0.49357 -0.13525 0.27002 -0.07014 -0.27156 -0.05109 -0.46232 0.16831 0.09703 0.01401 0.02208 -0.17630 0.14073 -0.10476 -0.09123 0.03001 0.03486 -0.06607 -0.11802 -0.07650 0.25899 0.29351 -0.40778 -0.80151 -0.15370 -0.13252 -0.33167 -0.26677 -0.34918 -0.46588 -0.20273 -0.21586 0.07667 -0.27014 -0.35098 0.61523 -0.18733 -0.02690 0.03904 0.46691 0.35263 -0.37679 -0.27601 -1.82078 -0.99331 -0.40898 0.25046 0.14358 -0.95195 -0.70524 -0.56598 0.52858 -2.35046 0.67686 -0.53500 0.92061 1.36781 0.98247 -0.49000 0.26023 1.01928 1.55383 1.27569 0.17374 0.94454 0.96617 -0.08619 0.10121 0.09946 -0.06060 0.18429 0.08144 -0.09042 0.01985 0.00285 0.00911 -0.00186 0.02075 0.10801 0.00107 -0.04323 0.03724 -0.06907 -0.01027 0.00131 -0.00310 0.05153 0.02559 0.00044 -0.00546 0.03003 0.00272 0.00187 0.00335 0.01173 -0.01048 0.00998 0.00499 1 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 O 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 26 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 46 H 1S 2S 47 H 1S 2S 48 H 1S 2S 49 H 1S 2S 50 H 1S 2S 51 H 1S 2S 52 H 1S 2S 1 0.6405 1.8399 1.1467 2.2606 -158.4722 -139.3404 -145.6429 12.2282 -6.1464 -1.3771 -10.6537 8.4781 2.1756 12.2282 -6.1464 -1.3771 -76.6636 -116.4170 -99.5029 34.9518 39.8823 -5.9512 -22.6522 -4.8745 -17.9070 15.0617 -4744.4740 -4867.8809 -2797.5565 28.5077 767.4461 69.4239 -423.1089 736.1773 -379.2025 -1591.5581 -1198.4752 -1270.3897 -135.4611 325.8037 -105.1472 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 336.21369999999973 AuxInfo=1/0/N:16,17,21,26,24,25,10,22,23,9,11,19,14,20,8,13,12,18,15,7,6,1,5,3,4,2/E:(1,2)(5,6)(8,9)/CRV:4.3,5.3,6.3,8.3,9.3,14.3,17.3,18.3,19.3,22.1,23.1,24.1/rA:52O1OO1OO1NNCCCCC3CCC3CCC3CC3CC3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s6;s8;s9;s6s10;s1s7s8;s7;s13;s2s3s6;s14;s14;s4s5s13;s2;s19;s4;s20;s20;s22;s23;s24s25;s8;s9;s9;s10;s10;s11;s11;s13;s7;s14;s16;s16;s16;s17;s17;s17;s19;s19;s21;s21;s21;s22;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2030214 0.1687554 0.1120025 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= 303 303 303 303 303 MxSgAt= 52 MxSgA2= 52. 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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= 21736 NPrTT= 110370 LenC2= 18676 LenP2D= 56536. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 312 RedAO= T EigKep= 1.10D-03 NBF= 312 NBsUse= 312 1.00D-06 EigRej= -1.00D+00 NBFU= 312 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= 304 304 304 304 304 MxSgAt= 52 MxSgA2= 52. 1 Closed 1 0 1 -1223.14227379356 -1223.00885554507 0.133418248484 -1223.49529610175 -0.486440556675 -1223.55439613340 -0.059100031654 -1223.70033862757 -0.145942494170 -1223.70715927808 -0.006820650512 -1223.70783781980 -0.000678541716 -1223.70804789773 -0.000210077935 -1223.70807192764 -0.000024029908 -1223.70825093335 -0.000179005709 -1223.70825767368 -0.000006740330 -1223.70825508908 0.000002584597 -1223.70825843578 -0.000003346698 -1223.70825852989 -0.000000094110 -1223.70825853362 -0.000000003730 -1223.70825853367 -0.000000000048 -1223.70825853370 -0.000000000028 -1223.70825853375 -0.000000000049 -1223.70825853 18 1.218920739835e+03 -7.861542709676e+03 2.916941654104e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 314430 IEndB= 314430 NGot= 939524096 MDV= 939323963 LenX= 939323963 LenY= 939226178 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. 2.51992379e-01 7.23872725e-01 4.51130638e-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 8 8 8 8 8 7 7 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 0.063628643 -0.029503471 -0.008985513 0.011836322 0.004876049 0.006543212 -0.054525203 -0.021063121 -0.031573829 0.014597499 -0.008405907 -0.006302795 -0.057395178 0.029559248 0.020352250 -0.023795581 -0.009346857 0.015783587 0.001115320 -0.002189526 -0.011738259 0.002912337 0.006549316 0.005614027 0.011996677 -0.002570552 0.003470182 -0.003703297 -0.009593624 0.003001397 0.002572978 0.001214648 -0.016567502 -0.054009954 0.037494230 0.014631172 0.006705679 -0.002480722 0.009250031 0.007354704 0.003228694 -0.002195818 0.059262007 0.000132476 0.012814082 0.003119900 -0.005302577 -0.003406269 -0.004941209 0.005833236 -0.001115782 0.051182682 -0.036615386 -0.021582720 -0.003641610 0.004505887 -0.001293008 -0.008472653 0.000809005 -0.009740337 0.006979766 0.003547799 -0.000525785 -0.004258389 -0.003231807 -0.001957628 0.008247268 0.003050188 -0.007058406 -0.007560437 -0.002043449 0.007869004 0.008885803 0.005522571 0.001628345 -0.001001707 0.004619779 0.009558848 0.002451731 -0.004015640 -0.011469152 -0.005206258 0.004634777 -0.000775384 -0.001150425 0.000796066 0.000480024 -0.001880118 0.001691821 -0.000731566 -0.000467546 0.000163010 -0.000761134 0.003693359 0.005391644 0.000522916 -0.002295913 -0.002459896 0.003736901 -0.018066805 0.007057723 0.000467958 0.000803378 -0.007500521 0.006146574 -0.003833046 -0.004666922 0.003034329 -0.001359381 0.002070355 -0.006387256 0.005175863 -0.000823140 0.001203133 -0.004221041 -0.002114433 0.002703897 -0.003160115 -0.005968799 0.001028256 -0.000969156 0.004172585 0.001905304 0.000318833 0.000950021 -0.005554279 -0.003412158 0.002817946 0.000187198 0.002716104 0.001470140 0.001095786 -0.002375267 0.005924000 0.000395551 -0.000647287 0.003476738 0.006161261 0.001949557 0.005733404 0.003328767 -0.003609566 -0.003013240 -0.002242556 -0.000623270 0.001064429 0.000228886 -0.003706191 -0.000664042 0.003307990 0.003075433 0.002742979 0.001059589 -0.000293082 0.002472869 0.004454525 0.063628643 0.014145212 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1223.73589888529 -1223.73594083012 -0.000041944832 -1223.73594041443 0.000000415691 -1223.73594097199 -0.000000557558 -1223.73594099681 -0.000000024818 -1223.73594100385 -0.000000007042 -1223.73594100442 -0.000000000564 -1223.73594100451 -0.000000000092 -1223.73594100443 0.000000000075 -1223.73594100 9 1.217821482058e+03 -7.788630092933e+03 2.881218485090e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 314430 IEndB= 314430 NGot= 939524096 MDV= 939323963 LenX= 939323963 LenY= 939226178 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. (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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.823162 -18.802449 -18.777016 -18.743644 -18.732998 -14.038457 -14.017685 -10.041841 -10.041719 -9.996949 -9.962895 -9.956569 -9.954516 -9.951526 -9.934641 -9.915837 -9.915713 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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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S|49 H 1S|2S|50 H 1S|2S|51 H 1S|2S|52 H 1S|2S 1.13242 0.85926 0.96865 0.83771 1.09262 1.25081 1.07614 0.22503 0.40775 0.38190 1.13232 0.85937 0.94091 0.89479 1.17668 1.01925 1.25252 0.38652 0.20854 0.46131 1.13242 0.85926 0.96942 0.83273 1.09352 1.24823 1.07928 0.25957 0.42386 0.34769 1.13236 0.85929 0.95268 0.87301 1.12861 1.10093 1.20945 0.29108 0.27810 0.41980 1.13242 0.85923 0.96924 0.83884 1.16680 1.18214 1.07299 0.29369 0.34974 0.35983 1.15932 0.83090 0.82896 0.73459 0.98630 0.96581 1.09012 0.15314 0.15811 0.29542 1.15917 0.83107 0.82070 0.74902 0.99900 0.97306 1.13670 0.18235 0.13810 0.43151 1.17435 0.81396 0.72932 0.65337 0.83906 0.92347 0.83682 0.06716 0.08351 0.08917 1.17424 0.81421 0.72045 0.64924 0.93471 0.82406 0.92016 0.17834 0.06181 0.22303 1.17427 0.81427 0.72576 0.61348 0.89737 0.90263 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1.17436 0.81392 0.75462 0.56315 0.89857 0.81669 0.91199 0.15548 0.13627 0.15629 1.17438 0.81413 0.75640 0.50488 0.89203 0.82830 0.90237 0.13555 0.12290 0.09826 1.17439 0.81410 0.75638 0.51125 0.89062 0.83525 0.89543 0.13773 0.20417 0.03145 1.17440 0.81414 0.75656 0.51841 0.87713 0.83008 0.91120 0.03767 0.16648 0.15637 0.50389 0.20916 0.50404 0.22285 0.51572 0.25278 0.51556 0.25851 0.51378 0.25189 0.50752 0.23149 0.51297 0.25636 0.49324 0.21885 0.47924 0.13721 0.51051 0.27822 0.51428 0.26937 0.51365 0.25688 0.51253 0.25464 0.51442 0.26463 0.51313 0.24174 0.51352 0.25967 0.51536 0.25678 0.50671 0.23443 0.51279 0.24714 0.51423 0.24619 0.51452 0.24795 0.51930 0.23921 0.50981 0.19624 0.51952 0.25001 0.51876 0.24535 0.51944 0.24834 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 O O O O O N N 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 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4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 25 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 26 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 46 H 1S 2S 47 H 1S 2S 48 H 1S 2S 49 H 1S 2S 50 H 1S 2S 51 H 1S 2S 52 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S|49 H 1S|2S|50 H 1S|2S|51 H 1S|2S|52 H 1S|2S 1.13251 0.85919 0.97080 0.86355 1.06920 1.22878 1.08162 0.26584 0.41101 0.39335 1.13237 0.85937 0.94079 0.91017 1.16830 0.99601 1.25548 0.40904 0.21452 0.48001 1.13251 0.85920 0.97162 0.85570 1.04871 1.25752 1.07823 0.27178 0.44524 0.37306 1.13241 0.85926 0.95321 0.89112 1.15772 1.02467 1.23237 0.34836 0.20950 0.44644 1.13250 0.85916 0.97186 0.86281 1.09536 1.24812 1.04012 0.29451 0.41171 0.33572 1.15919 0.83107 0.82069 0.69461 0.99853 0.96898 1.11240 0.15500 0.12772 0.30866 1.15914 0.83109 0.82126 0.73513 1.02061 0.97403 1.12661 0.20499 0.11069 0.42270 1.17436 0.81398 0.72859 0.65702 0.80054 0.92775 0.86292 0.04072 0.10060 0.11333 1.17426 0.81421 0.72160 0.64737 0.91916 0.81865 0.93353 0.13438 0.07444 0.24962 1.17430 0.81426 0.72569 0.62387 0.88216 0.90481 0.87275 0.12812 0.17906 0.12888 1.17434 0.81422 0.73590 0.63389 0.97352 0.73884 0.91697 0.22933 0.04536 0.12284 1.17457 0.81409 0.79102 0.24785 0.87044 0.84737 0.75611 0.04731 0.08581 0.15225 1.17431 0.81402 0.72965 0.62899 0.89976 0.82918 0.88364 0.13594 0.03445 0.03899 1.17438 0.81413 0.72748 0.55951 0.89194 0.89039 0.81290 0.05776 0.06789 0.04273 1.17449 0.81436 0.79624 0.14299 0.85803 0.81220 0.80490 0.08412 0.07922 0.13260 1.17424 0.81430 0.72481 0.70272 0.92923 0.87444 0.90495 0.24449 0.13429 0.19185 1.17424 0.81431 0.72235 0.70979 0.87894 0.91217 0.91824 0.15397 0.21572 0.22611 1.17466 0.81381 0.80624 0.28328 0.78616 0.87778 0.76356 0.07761 0.06574 0.15507 1.17440 0.81404 0.74070 0.73220 0.86199 0.79464 0.93633 0.17278 0.10583 0.12515 1.17439 0.81404 0.75816 0.37169 0.88860 0.82597 0.87489 -0.13003 0.06144 -0.13160 1.17437 0.81432 0.75217 0.67438 0.98449 0.70396 0.94040 0.20049 0.07716 0.17909 1.17441 0.81405 0.75382 0.55994 0.88808 0.81666 0.90092 0.16352 0.23192 0.10986 1.17440 0.81400 0.75457 0.57169 0.90200 0.80297 0.90270 0.20208 0.17409 0.08718 1.17442 0.81416 0.75606 0.51860 0.89507 0.81183 0.89707 0.15259 0.15641 0.04938 1.17442 0.81415 0.75579 0.52092 0.88566 0.81801 0.89975 0.09827 0.21507 0.04852 1.17443 0.81417 0.75678 0.53048 0.87541 0.80858 0.91425 0.03613 0.16414 0.15826 0.51164 0.19778 0.50653 0.21986 0.51488 0.25505 0.51430 0.26347 0.51326 0.25827 0.51014 0.22238 0.51403 0.25606 0.50421 0.20286 0.47016 0.12505 0.51451 0.26012 0.51062 0.27855 0.50987 0.25593 0.51010 0.26593 0.50923 0.26513 0.51235 0.26485 0.51013 0.26948 0.51418 0.26205 0.50647 0.23490 0.50971 0.24894 0.50972 0.24540 0.51255 0.24839 0.51504 0.24312 0.51119 0.19895 0.51593 0.25693 0.51604 0.25737 0.51596 0.25559 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 O O O O O N N 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 -0.275851 -0.366053 -0.293568 -0.255066 -0.251870 -0.176854 -0.406255 -0.219817 -0.487230 -0.433875 -0.385219 0.213185 -0.168933 -0.039128 0.300843 -0.695333 -0.725834 0.196095 -0.458059 0.492461 -0.500844 -0.413177 -0.385688 -0.225595 -0.230561 -0.232616 0.290577 0.273606 0.230075 0.222234 0.228469 0.267480 0.229907 0.292930 0.404787 0.225372 0.210831 0.234201 0.223969 0.225640 0.222795 0.220389 0.223776 0.258626 0.241347 0.244880 0.239066 0.241845 0.289854 0.227146 0.226588 0.228452 0.00000 3.24496855e-01 1.03528000e+00 4.18018681e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.8248 2.6314 1.0625 2.9553 -160.7599 -135.1000 -145.9248 14.7968 -6.7902 -1.7423 -13.4983 12.1615 1.3368 14.7968 -6.7902 -1.7423 -85.2646 -81.4632 -102.4416 31.6115 40.5992 -8.2394 -29.4916 -8.3600 -31.9767 6.1166 -5089.4891 -4683.8413 -3153.8511 67.7981 1056.7965 223.7538 -436.6625 1019.1359 -327.6252 -1649.3794 -1306.1147 -1358.2113 -153.8419 436.9114 -103.3797 0 -1223.735941 5.039E-9 1.827E-5 -10.0356717,9.0418104,0.9938613,11.0010523,-5.0483654,-1.2953804 C01 [X(C19H26N2O5)] 0.3244969 1.03528 0.4180187 @ 0.000053885 -0.000012307 -0.000008006 0.000045326 0.000051115 0.000012724 -0.000054543 0.000000393 -0.000031795 0.000029753 0.000009563 -0.000008532 -0.000011485 0.000019473 0.000035087 0.000010708 0.000021023 0.000011869 -0.000044804 -0.000006997 -0.000004570 -0.000025355 0.000019834 0.000000011 -0.000006099 -0.000037976 0.000004478 0.000011677 0.000005752 0.000003343 0.000005564 -0.000017919 -0.000036531 -0.000063877 0.000009579 -0.000006363 -0.000011900 0.000023254 -0.000064480 0.000008659 -0.000030540 -0.000000486 0.000054054 -0.000039041 0.000043612 0.000007747 0.000023203 0.000010474 0.000031497 -0.000021202 0.000007344 0.000017522 -0.000017743 0.000005967 0.000011540 -0.000024784 0.000039537 0.000015906 -0.000005693 -0.000026098 0.000000772 0.000000318 0.000010286 -0.000002531 0.000004484 0.000013741 -0.000035201 -0.000020624 -0.000009596 0.000002623 -0.000002539 -0.000012729 0.000010454 0.000005513 0.000015761 0.000003774 -0.000003650 0.000005230 -0.000002807 0.000006627 -0.000016889 0.000001189 0.000001635 -0.000009878 -0.000012280 -0.000001948 -0.000009771 -0.000010177 -0.000002082 -0.000005790 0.000001223 0.000003562 -0.000006369 -0.000001192 0.000011706 -0.000001770 -0.000005554 0.000001843 -0.000005353 -0.000010793 -0.000002597 0.000024354 0.000013841 -0.000014904 0.000010193 -0.000005120 -0.000000912 0.000013632 -0.000004097 0.000004734 0.000000747 0.000007657 0.000004648 -0.000001141 -0.000005042 0.000004011 -0.000008331 -0.000008370 -0.000001155 0.000002037 -0.000002813 0.000017972 -0.000009681 -0.000016438 0.000014141 -0.000000386 -0.000009837 0.000016475 -0.000015335 -0.000002487 0.000005977 -0.000005072 0.000004941 0.000000990 0.000005136 -0.000001521 -0.000006365 0.000007635 0.000003935 -0.000002205 0.000006315 -0.000001823 -0.000000425 0.000000760 0.000002302 0.000003324 0.000011175 0.000000624 -0.000005142 0.000002545 0.000002554 -0.000006480 -0.000002281 -0.000003579 -0.000005921 0.000003241 336.21369999999973 AuxInfo=1/0/N:16,17,21,26,24,25,10,22,23,9,11,19,14,20,8,13,12,18,15,7,6,1,5,3,4,2/E:(1,2)(5,6)(8,9)/CRV:4.3,5.3,6.3,8.3,9.3,14.3,17.3,18.3,19.3,22.1,23.1,24.1/rA:52O1OO1OO1NNCCCCC3CCC3CCC3CC3CC3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s6;s8;s9;s6s10;s1s7s8;s7;s13;s2s3s6;s14;s14;s4s5s13;s2;s19;s4;s20;s20;s22;s23;s24s25;s8;s9;s9;s10;s10;s11;s11;s13;s7;s14;s16;s16;s16;s17;s17;s17;s19;s19;s21;s21;s21;s22;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2020 CBGUSER 000296418 EM64L-G09RevD.01 22-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 150 C1[X(C19H26N2O5)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 336.21369999999973 0 1 AuxInfo=1/0/N:16,17,21,26,24,25,10,22,23,9,11,19,14,20,8,13,12,18,15,7,6,1,5,3,4,2/E:(1,2)(5,6)(8,9)/CRV:4.3,5.3,6.3,8.3,9.3,14.3,17.3,18.3,19.3,22.1,23.1,24.1/rA:52O1OO1OO1NNCCCCC3CCC3CCC3CC3CC3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s6;s8;s9;s6s10;s1s7s8;s7;s13;s2s3s6;s14;s14;s4s5s13;s2;s19;s4;s20;s20;s22;s23;s24s25;s8;s9;s9;s10;s10;s11;s11;s13;s7;s14;s16;s16;s16;s17;s17;s17;s19;s19;s21;s21;s21;s22;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-21385.inp" -scrdir="/scratch/" chk=000296418-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000296418 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 16 16 16 16 16 14 14 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 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 2 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000194 0.000063 0.072198 0.023974 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.168485e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2465.8541385318 312 728 312 97 97 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 52 52 52 1.00e+00 60 F C19H26N2O5 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 0 336.21369999999973 AuxInfo=1/0/N:16,17,21,26,24,25,10,22,23,9,11,19,14,20,8,13,12,18,15,7,6,1,5,3,4,2/E:(1,2)(5,6)(8,9)/CRV:4.3,5.3,6.3,8.3,9.3,14.3,17.3,18.3,19.3,22.1,23.1,24.1/rA:52O1OO1OO1NNCCCCC3CCC3CCC3CC3CC3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s6;s8;s9;s6s10;s1s7s8;s7;s13;s2s3s6;s14;s14;s4s5s13;s2;s19;s4;s20;s20;s22;s23;s24s25;s8;s9;s9;s10;s10;s11;s11;s13;s7;s14;s16;s16;s16;s17;s17;s17;s19;s19;s21;s21;s21;s22;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2030213 0.1687554 0.1120025 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= 21736 NPrTT= 110370 LenC2= 18676 LenP2D= 56536. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 312 RedAO= T EigKep= 1.10D-03 NBF= 312 NBsUse= 312 1.00D-06 EigRej= -1.00D+00 NBFU= 312 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= 304 304 304 304 304 MxSgAt= 52 MxSgA2= 52. 1 Closed 1 0 1 -1223.17067926044 -1222.89317509847 0.277504161969 -1223.50228909827 -0.609113999795 -1223.55558454548 -0.053295447210 -1223.71228401748 -0.156699472001 -1223.73323823825 -0.020954220771 -1223.73554836726 -0.002310129006 -1223.73588846981 -0.000340102549 -1223.73592898761 -0.000040517801 -1223.73592559305 0.000003394558 -1223.73592911117 -0.000003518121 -1223.73592713742 0.000001973750 -1223.73593252460 -0.000005387177 -1223.73593263376 -0.000000109168 -1223.73593264297 -0.000000009205 -1223.73593264335 -0.000000000377 -1223.73593264342 -0.000000000077 -1223.73593264346 -0.000000000042 -1223.73593264 18 1.217821451923e+03 -7.788630074997e+03 2.881218551899e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 314950 IEndB= 314950 NGot= 939524096 MDV= 939323443 LenX= 939323443 LenY= 939225658 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= 52. Will process 53 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=11 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= 939523260 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 740000000 NMat= 159 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= 159 NMatS0= 159 NMatT0= 0 NMatD0= 159 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 159 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 156 vectors produced by pass 0 Test12= 2.09D-14 1.00D-09 XBig12= 3.47D+02 5.22D+00. AX will form 156 AO Fock derivatives at one time. 156 vectors produced by pass 1 Test12= 2.09D-14 1.00D-09 XBig12= 1.60D+02 3.53D+00. 156 vectors produced by pass 2 Test12= 2.09D-14 1.00D-09 XBig12= 3.42D-01 4.37D-02. 156 vectors produced by pass 3 Test12= 2.09D-14 1.00D-09 XBig12= 1.30D-04 6.82D-04. 98 vectors produced by pass 4 Test12= 2.09D-14 1.00D-09 XBig12= 1.55D-08 8.95D-06. 7 vectors produced by pass 5 Test12= 2.09D-14 1.00D-09 XBig12= 1.36D-12 9.09D-08. 3 vectors produced by pass 6 Test12= 2.09D-14 1.00D-09 XBig12= 9.84D-16 1.53D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 732 with 159 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 230.40 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 250.960 4.308 250.709 2.521 14.706 189.534 438.544 1.500 395.078 -19.612 43.848 345.676 (Enter /mnt/data/applications/G09/g09/l716.exe) PT10101.400S 2018-04-22T17:31:29.000+02:00 -18.82316 -18.80245 -18.77702 -18.74364 -18.73298 -14.03846 -14.01768 -10.04184 -10.04171 -9.99694 -9.96289 -9.95657 -9.95452 -9.95152 -9.93465 -9.91584 -9.91571 -9.90898 -9.90815 -9.90784 -9.90671 -9.90357 -9.90260 -9.89695 -9.88708 -9.87880 -1.02489 -1.00152 -0.94768 -0.94362 -0.92243 -0.87372 -0.84571 -0.77850 -0.73848 -0.72831 -0.70038 -0.68998 -0.68272 -0.67471 -0.64118 -0.63181 -0.61627 -0.59011 -0.55320 -0.54721 -0.53211 -0.53082 -0.52859 -0.51625 -0.50516 -0.48658 -0.47053 -0.46169 -0.45333 -0.44359 -0.43588 -0.42668 -0.42075 -0.41516 -0.41153 -0.41018 -0.39741 -0.39278 -0.39005 -0.38557 -0.38469 -0.37468 -0.37153 -0.37040 -0.35740 -0.35484 -0.35171 -0.34300 -0.33898 -0.33382 -0.32847 -0.32308 -0.32076 -0.31651 -0.31510 -0.31124 -0.30573 -0.30030 -0.29663 -0.29439 -0.29230 -0.28627 -0.27205 -0.25039 -0.24533 -0.23209 -0.22757 -0.22614 -0.22228 -0.21492 -0.19388 -0.06117 -0.04871 -0.03855 -0.02929 -0.00637 0.02792 0.04587 0.06664 0.07510 0.08128 0.08915 0.09322 0.09728 0.09989 0.10823 0.10990 0.11736 0.11809 0.12291 0.12657 0.12975 0.13188 0.13392 0.13629 0.13848 0.14327 0.14550 0.15339 0.15398 0.15862 0.16262 0.16820 0.17161 0.17461 0.18107 0.18151 0.18274 0.19051 0.19133 0.19601 0.19736 0.20420 0.20763 0.21265 0.21485 0.21908 0.22369 0.22917 0.23142 0.23790 0.25153 0.25343 0.25649 0.25867 0.26079 0.27123 0.27285 0.27835 0.28163 0.28731 0.28960 0.29155 0.29644 0.30384 0.30605 0.30836 0.31887 0.32565 0.33399 0.33993 0.34056 0.34602 0.34856 0.35437 0.36204 0.36310 0.36780 0.37181 0.37480 0.38136 0.39243 0.39438 0.40239 0.40374 0.40716 0.41153 0.41351 0.42381 0.42719 0.43105 0.43606 0.43777 0.44592 0.45096 0.46170 0.47041 0.47622 0.48112 0.49308 0.49545 0.49960 0.50485 0.51229 0.51777 0.52060 0.52692 0.53754 0.55141 0.58008 0.58743 0.60205 0.60999 0.61531 0.62581 0.63147 0.66204 0.66441 0.67621 0.69007 0.71309 0.71580 0.72149 0.74005 0.74956 0.75893 0.77545 0.78214 0.79940 0.81201 0.82334 0.83212 0.84181 0.85384 0.85940 0.86862 0.90204 0.90459 0.90830 0.91470 0.91845 0.92554 0.94780 0.96113 0.97610 0.97945 0.99239 1.00697 1.01040 1.01603 1.02373 1.03331 1.03907 1.05062 1.05386 1.06352 1.07438 1.08572 1.09300 1.09938 1.11274 1.11813 1.12324 1.13694 1.14679 1.15756 1.17014 1.17997 1.19328 1.19513 1.19861 1.23467 1.23836 1.25617 1.27889 1.28533 1.31462 1.36231 1.39323 1.40289 1.43221 1.45989 1.51624 1.52179 1.55293 1.67652 1.70456 1.73795 1.74178 1.76564 22.30285 22.36762 22.39769 22.45142 22.49356 22.51534 22.52302 22.55427 22.55785 22.60465 22.60936 22.62241 22.63460 22.64743 22.65959 22.66250 22.67586 22.68049 22.78179 31.50257 31.53609 41.50090 41.51220 41.54862 41.55995 41.57785 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 O O O O O N N 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 -0.275896 -0.366049 -0.293636 -0.255045 -0.251883 -0.176998 -0.406013 -0.219764 -0.487132 -0.433904 -0.385224 0.213080 -0.169025 -0.039253 0.301023 -0.695423 -0.725536 0.196166 -0.458315 0.492708 -0.500874 -0.413244 -0.385940 -0.225614 -0.230536 -0.232636 0.290551 0.273533 0.230040 0.222234 0.228471 0.267512 0.229906 0.292928 0.404729 0.225408 0.210882 0.234242 0.223987 0.225573 0.222722 0.220327 0.223778 0.258709 0.241370 0.244895 0.239064 0.241875 0.290018 0.227156 0.226583 0.228471 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 O O O O O N N C C C C C C C C C C C C C C C C C C C -0.275896 -0.366049 -0.293636 -0.255045 -0.251883 -0.176998 -0.001285 0.070787 0.016441 0.016801 0.112194 0.213080 0.123902 0.186155 0.301023 -0.026311 -0.056914 0.196166 0.024172 0.492708 0.224454 -0.171369 -0.095922 0.001542 -0.003953 -0.004165 0.00000 -6.19630048e-02 -1.12925902e+00 -2.68175341e-01 2.50960159e+02 4.30816290e+00 2.50708533e+02 2.52087304e+00 1.47064081e+01 1.89534370e+02 -5.9315 -2.5599 0.0007 0.0008 0.0008 5.5823 15.4515 21.3571 29.4796 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 15.3331 21.2886 29.3907 30.9768 41.1924 47.2040 52.4680 59.7013 76.0259 81.0614 96.1424 104.0153 111.7434 115.1765 140.2055 162.0713 182.7639 190.1648 202.7035 225.9665 235.3687 236.1537 249.4846 285.4745 292.7364 307.4865 311.9664 332.9838 342.2613 353.6576 391.7806 405.6642 410.7405 452.2473 487.4480 520.0695 572.3824 583.0497 604.1166 609.8704 616.4888 643.0378 677.7239 694.0933 707.5348 710.0376 734.8923 760.0594 786.3331 801.2926 822.6879 825.3306 847.8541 860.7852 865.1402 879.8686 902.5709 910.5134 919.9617 931.1145 942.1047 945.1580 956.0564 969.9040 976.6508 987.8630 987.9526 990.2126 1003.3330 1006.0492 1027.5855 1045.1972 1066.1308 1093.2312 1103.9529 1112.5985 1118.9744 1131.8275 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