Gaussian 09 GINC-KIMIK2035 CBGUSER 000134239 EM64L-G09RevD.01 13-Jul-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 441.1556699999998 0 1 AuxInfo=1/0/N:10,8,12,9,14,11,16,13,17,22,23,20,21,15,24,18,19,1,7,5,6,3,4,2/E:(10,11)(12,13)(22,23)/CRV:10.3,11.3,12.3,13.3,15.3,16.3,17.3,21.1,22.1,23.1/rA:50ISO1O1OO1NCCCCCCCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;;;s2;;s8;s8;s9;s10;s11;s12;s7s13;s14;s16;s2;s5s6s17;s18;s18;s20;s21;s1s22s23;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s7;s20;s21;s22;s23;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-15962.inp" -scrdir="/scratch/" chk=000134239.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000134239 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 50 127 32 16 16 16 16 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 1 1 126.9004000 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 5 0 0 0 0 0 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 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 1 2 2 2 2 5 5 6 7 7 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 16 16 16 17 17 17 18 18 20 20 21 21 22 22 23 23 24 3 4 7 18 19 50 19 15 45 9 10 25 26 11 27 28 12 29 30 13 31 32 14 33 34 15 35 36 16 37 38 39 40 17 41 42 19 43 44 20 21 22 46 23 47 24 48 24 49 2.0774 1.4504 1.4503 1.7 1.7677 1.359 0.981 1.223 1.4789 1.0277 1.5311 1.5334 1.0969 1.0969 1.533 1.0968 1.0971 1.5312 1.0971 1.0969 1.5324 1.097 1.0965 1.533 1.097 1.097 1.5259 1.0972 1.0962 1.5327 1.097 1.097 1.0948 1.0945 1.53 1.097 1.0972 1.5128 1.0957 1.0959 1.3949 1.3949 1.3948 1.0863 1.3948 1.0863 1.3949 1.0872 1.3949 1.0871 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 3 3 4 4 7 19 2 2 15 9 9 9 10 10 25 8 8 8 11 11 27 8 8 8 12 12 29 9 9 9 13 13 31 10 10 10 14 14 33 11 11 11 15 15 35 12 12 12 16 16 37 7 7 7 13 13 39 14 14 14 17 17 41 16 16 16 19 19 43 2 2 20 5 5 6 18 18 22 18 18 23 20 20 24 21 21 24 1 1 22 2 2 2 2 2 2 5 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 14 14 14 15 15 15 15 15 15 16 16 16 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 24 24 24 4 7 18 7 18 18 50 15 45 45 10 25 26 25 26 26 11 27 28 27 28 28 12 29 30 29 30 30 13 31 32 31 32 32 14 33 34 33 34 34 15 35 36 35 36 36 16 37 38 37 38 38 13 39 40 39 40 40 17 41 42 41 42 42 19 43 44 43 44 44 20 21 21 6 17 17 22 46 46 23 47 47 24 48 48 24 49 49 22 23 23 120.2037 109.3732 107.9613 108.9142 106.9482 101.8602 111.8596 119.9527 118.3602 115.6386 113.403 109.3505 108.9489 108.9029 109.2557 106.7668 113.3318 109.3698 108.9183 109.2446 108.9729 106.7944 113.3984 109.0542 109.1212 108.9778 109.2911 106.7859 113.4584 109.1573 108.1505 109.3004 109.8197 106.7302 113.3986 109.0958 109.1764 109.0489 109.1278 106.7811 112.4391 109.0971 109.5713 109.3209 109.206 107.0598 113.4639 109.1934 108.8835 109.0699 109.2215 106.7937 110.3833 108.7946 110.5043 109.4087 109.1531 108.5648 112.3095 109.5146 109.3815 109.6159 109.3422 106.5074 113.2531 109.6378 109.3254 107.7799 107.9358 108.8052 119.9992 120.0027 119.9981 123.0156 111.423 125.5521 119.9965 121.2356 118.7663 120.0054 121.2292 118.7652 120.0079 118.8065 121.1854 119.9968 118.8181 121.1851 119.9806 120.024 119.9953 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 3 4 4 18 18 3 3 4 4 7 7 50 50 2 2 2 45 45 45 10 10 10 25 25 25 26 26 26 9 9 9 25 25 25 26 26 26 8 8 8 27 27 27 28 28 28 8 8 8 29 29 29 30 30 30 9 9 9 31 31 31 32 32 32 10 10 10 33 33 33 34 34 34 11 11 11 35 35 35 36 36 36 12 12 12 37 37 37 38 38 38 14 14 14 41 41 41 42 42 42 16 16 43 43 44 44 2 2 21 21 2 2 20 20 18 18 46 46 18 18 47 47 20 20 48 48 21 21 49 49 2 2 2 2 2 2 2 2 2 2 2 2 5 5 7 7 7 7 7 7 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 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 18 18 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 7 7 7 7 7 7 18 18 18 18 18 18 19 19 15 15 15 15 15 15 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 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 19 19 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 24 24 24 24 15 45 15 45 15 45 20 21 20 21 20 21 6 17 13 39 40 13 39 40 11 27 28 11 27 28 11 27 28 12 29 30 12 29 30 12 29 30 13 31 32 13 31 32 13 31 32 14 33 34 14 33 34 14 33 34 15 35 36 15 35 36 15 35 36 16 37 38 16 37 38 16 37 38 7 39 40 7 39 40 7 39 40 17 41 42 17 41 42 17 41 42 19 43 44 19 43 44 19 43 44 5 6 5 6 5 6 22 46 22 46 23 47 23 47 24 48 24 48 24 49 24 49 1 23 1 23 1 22 1 22 -54.0678 154.4623 172.7598 21.29 60.0026 -91.4672 -154.8874 25.065 -24.2212 155.7311 89.9999 -90.0477 0.3955 179.3374 150.4428 -89.4964 29.6031 -57.345 62.7159 -178.1846 177.095 -60.7555 55.6202 55.3504 177.4998 -66.1245 -60.9988 61.1507 177.5264 176.7608 55.1377 -61.1656 -61.2449 177.132 60.8287 55.0259 -66.5973 177.0995 -176.6098 61.2374 -54.5216 61.171 -60.9817 -176.7407 -55.1656 -177.3184 66.9226 -179.9062 -58.1617 58.1898 -58.2403 63.5042 179.8557 58.1149 179.8594 -63.7892 177.8244 56.3721 -60.5373 -60.1024 178.4454 61.5359 56.6688 -64.7834 178.3072 178.7045 56.8181 -59.4394 56.9338 -64.9526 178.7899 -59.3644 178.7492 62.4917 -59.3408 -179.0314 62.3022 61.9837 -57.707 -176.3734 178.8131 59.1224 -59.544 177.1872 -60.7794 55.5955 -60.8576 61.1757 177.5507 55.5197 177.5531 -66.072 -179.566 -59.1541 60.0441 58.4583 178.8702 -61.9317 -57.9518 62.46 -178.3418 -176.3339 2.5756 62.2044 -118.8861 -55.1575 123.752 179.96 -0.4997 0.0076 179.5479 -179.96 0.1988 -0.0076 -179.8489 -0.0018 179.8827 -179.5533 0.3311 0.0018 -179.93 179.8469 -0.0848 179.9091 -0.0041 0.0274 -179.8858 -179.909 0.0041 0.021 179.9342 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 282 300 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 19900 NPrTT= 98027 LenC2= 13525 LenP2D= 40615. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 301 RedAO= T EigKep= 7.77D-04 NBF= 301 NBsUse= 301 1.00D-06 EigRej= -1.00D+00 NBFU= 301 Using GEDIIS/GDIIS optimizer. local minimum Step number 17 out of a maximum of 282 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00166 0.00241 0.00269 0.00328 0.00332 0.00335 0.00347 0.00355 0.00371 0.00396 0.00486 0.00633 0.00764 0.00925 0.01652 0.02142 0.02154 0.02154 0.02157 0.02159 0.02164 0.02167 0.02230 0.02246 0.03435 0.03441 0.03454 0.03467 0.03474 0.03477 0.03532 0.03660 0.04348 0.04587 0.04754 0.04792 0.04795 0.04797 0.04800 0.04803 0.04809 0.04815 0.04867 0.05210 0.05623 0.08275 0.08305 0.08349 0.08371 0.08403 0.08426 0.08447 0.08457 0.08539 0.09591 0.09668 0.09831 0.10509 0.12172 0.12190 0.12235 0.12262 0.12276 0.12297 0.12308 0.12328 0.12609 0.13309 0.13648 0.14894 0.15087 0.15944 0.15986 0.16000 0.16080 0.16270 0.18989 0.20724 0.21216 0.21760 0.21880 0.21897 0.21907 0.21909 0.21915 0.21943 0.21999 0.22051 0.22144 0.23112 0.23269 0.24921 0.25003 0.25257 0.25452 0.25934 0.28439 0.29106 0.29137 0.29190 0.29225 0.29285 0.29315 0.29358 0.29670 0.30258 0.31609 0.33538 0.33996 0.33999 0.34010 0.34012 0.34013 0.34018 0.34019 0.34020 0.34022 0.34024 0.34027 0.34032 0.34060 0.34073 0.34102 0.34141 0.34182 0.34248 0.34673 0.35125 0.35154 0.35214 0.35244 0.35678 0.42397 0.42499 0.43678 0.45927 0.46475 0.46504 0.47059 0.49161 0.51291 0.53542 0.92234 0.93866 RFO step: Lambda=-2.58322344D-09. 1 2 0.00025742 0.00000006 0.00000011 0.00000011 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 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 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 4.06094 3.06899 3.07025 3.44978 3.59760 2.65952 1.88209 2.36227 2.79647 1.95075 2.92018 2.91988 2.09712 2.09763 2.91914 2.09915 2.09871 2.91994 2.09854 2.09825 2.91582 2.09705 2.09095 2.91988 2.09746 2.09732 2.92425 2.09757 2.09656 2.91835 2.09867 2.09840 2.10229 2.08977 2.91067 2.09171 2.09174 2.86447 2.09367 2.09419 2.65394 2.65340 2.67232 2.06946 2.67215 2.06900 2.67381 2.06619 2.67276 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2.09854 2.09826 2.91582 2.09706 2.09095 2.91988 2.09746 2.09732 2.92424 2.09758 2.09655 2.91835 2.09867 2.09840 2.10229 2.08977 2.91067 2.09171 2.09175 2.86444 2.09367 2.09419 2.65393 2.65340 2.67232 2.06945 2.67215 2.06900 2.67381 2.06619 2.67276 2.06578 2.17458 1.83376 1.85202 1.82636 1.86487 1.90110 1.90181 2.05014 1.89654 2.04379 1.97873 1.90626 1.90612 1.90852 1.90684 1.85317 1.97183 1.90547 1.90637 1.91362 1.90823 1.85463 1.97583 1.90763 1.90725 1.90667 1.90799 1.85455 1.96928 1.90879 1.92010 1.90341 1.90250 1.85626 1.97774 1.90687 1.90731 1.90666 1.90758 1.85358 1.98113 1.91798 1.91943 1.91070 1.87523 1.85470 1.96998 1.90555 1.90555 1.91129 1.91286 1.85505 1.90669 1.96416 1.86763 1.92417 1.90761 1.89209 1.95781 1.91748 1.91760 1.90867 1.90967 1.84944 1.97793 1.94006 1.93840 1.88147 1.87923 1.84017 2.06555 2.06256 2.15487 2.12242 1.93626 2.22450 2.06237 2.10448 2.11580 2.06258 2.10444 2.11565 2.08236 2.09348 2.10732 2.08254 2.09348 2.10713 2.08243 2.07931 2.12138 -0.86444 3.04777 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-3.10102 0.03213 3.13922 -0.01470 -0.01049 3.11878 3.14093 0.01165 0.00785 -3.12143 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000015 0.000002 0.001160 0.000257 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.976034e-09 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 1 2 2 2 2 5 5 6 7 7 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 16 16 16 17 17 17 18 18 20 20 21 21 22 22 23 23 24 3 4 7 18 19 50 19 15 45 9 10 25 26 11 27 28 12 29 30 13 31 32 14 33 34 15 35 36 16 37 38 39 40 17 41 42 19 43 44 20 21 22 46 23 47 24 48 24 49 2.149 1.624 1.6247 1.8255 1.9038 1.4074 0.996 1.2501 1.4798 1.0323 1.5453 1.5451 1.1097 1.11 1.5447 1.1108 1.1106 1.5452 1.1105 1.1103 1.543 1.1097 1.1065 1.5451 1.1099 1.1099 1.5474 1.11 1.1094 1.5443 1.1106 1.1104 1.1125 1.1059 1.5403 1.1069 1.1069 1.5158 1.1079 1.1082 1.4044 1.4041 1.4141 1.0951 1.414 1.0949 1.4149 1.0934 1.4144 1.0932 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 3 3 3 4 4 7 19 2 2 15 9 9 9 10 10 25 8 8 8 11 11 27 8 8 8 12 12 29 9 9 9 13 13 31 10 10 10 14 14 33 11 11 11 15 15 35 12 12 12 16 16 37 7 7 7 13 13 39 14 14 14 17 17 41 16 16 16 19 19 43 2 2 20 5 5 6 18 18 22 18 18 23 20 20 24 21 21 24 1 1 22 2 2 2 2 2 2 5 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 14 14 14 15 15 15 15 15 15 16 16 16 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 24 24 24 4 7 18 7 18 18 50 15 45 45 10 25 26 25 26 26 11 27 28 27 28 28 12 29 30 29 30 30 13 31 32 31 32 32 14 33 34 33 34 34 15 35 36 35 36 36 16 37 38 37 38 38 13 39 40 39 40 40 17 41 42 41 42 42 19 43 44 43 44 44 20 21 21 6 17 17 22 46 46 23 47 47 24 48 48 24 49 49 22 23 23 124.5931 105.0647 106.1145 104.6442 106.8488 108.9261 108.9676 117.4587 108.6563 117.0928 113.3729 109.2202 109.2129 109.35 109.2542 106.1787 112.9777 109.1751 109.2271 109.6429 109.3328 106.2626 113.2071 109.2995 109.277 109.244 109.3196 106.2576 112.8313 109.3656 110.0137 109.0576 109.0033 106.3582 113.316 109.2554 109.2806 109.244 109.2961 106.2021 113.5083 109.892 109.9772 109.4753 107.4428 106.2673 112.8725 109.1797 109.1797 109.5086 109.5987 106.2866 109.2442 112.5394 107.0085 110.2474 109.2968 108.4086 112.1748 109.8633 109.8706 109.3587 109.4156 105.9655 113.3273 111.1577 111.0622 107.7997 107.6714 105.4339 118.3474 118.1771 123.4638 121.605 110.9405 127.4544 118.1661 120.5774 121.2256 118.1778 120.5757 121.2171 119.3102 119.9475 120.7407 119.3209 119.9475 120.7298 119.315 119.135 121.5463 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 3 3 4 4 18 18 3 3 4 4 7 7 50 50 2 2 2 45 45 45 10 10 10 25 25 25 26 26 26 9 9 9 25 25 25 26 26 26 8 8 8 27 27 27 28 28 28 8 8 8 29 29 29 30 30 30 9 9 9 31 31 31 32 32 32 10 10 10 33 33 33 34 34 34 11 11 11 35 35 35 36 36 36 12 12 12 37 37 37 38 38 38 14 14 14 41 41 41 42 42 42 16 16 43 43 44 44 2 2 21 21 2 2 20 20 18 18 46 46 18 18 47 47 20 20 48 48 21 21 49 2 2 2 2 2 2 2 2 2 2 2 2 5 5 7 7 7 7 7 7 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 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 18 18 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 7 7 7 7 7 7 18 18 18 18 18 18 19 19 15 15 15 15 15 15 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 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 19 19 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 24 24 24 15 45 15 45 15 45 20 21 20 21 20 21 6 17 13 39 40 13 39 40 11 27 28 11 27 28 11 27 28 12 29 30 12 29 30 12 29 30 13 31 32 13 31 32 13 31 32 14 33 34 14 33 34 14 33 34 15 35 36 15 35 36 15 35 36 16 37 38 16 37 38 16 37 38 7 39 40 7 39 40 7 39 40 17 41 42 17 41 42 17 41 42 19 43 44 19 43 44 19 43 44 5 6 5 6 5 6 22 46 22 46 23 47 23 47 24 48 24 48 24 49 24 49 1 23 1 23 1 22 1 -49.5329 174.6458 177.7776 41.9563 63.8051 -72.0163 -156.1908 22.6141 -21.364 157.4409 91.1616 -90.0336 -0.0664 179.8382 158.0779 -79.1189 39.8606 -69.7953 53.008 171.9875 179.1251 -58.597 57.2067 56.9211 179.199 -64.9973 -58.7994 63.4785 179.2822 178.9279 56.9156 -58.9791 -58.9403 179.0474 63.1527 56.8754 -65.1369 178.9685 177.7609 56.1937 -60.2771 55.7452 -65.8219 177.7073 -60.3802 178.0527 61.5819 179.735 -58.2105 57.5952 -58.2217 63.8328 179.6385 57.6658 179.7202 -64.4741 176.8606 53.9017 -62.7457 -61.3981 175.6429 58.9955 54.3311 -68.6279 174.7248 179.3726 57.3344 -58.4741 57.3118 -64.7264 179.4651 -58.4962 179.4656 63.6571 -67.0154 168.8238 49.7603 56.1725 -67.9883 172.9482 171.1682 47.0074 -72.0561 179.9661 -58.1739 58.0284 -58.1809 63.6792 179.8814 58.0485 179.9085 -63.8892 179.3198 -59.0885 57.9662 57.1721 178.7638 -64.1816 -58.4832 63.1085 -179.8369 179.5422 -0.5602 56.0874 -124.015 -57.2181 122.6795 179.836 1.8331 1.0989 -176.9041 179.9893 -1.9587 -1.2716 176.7805 -0.0219 -179.5609 177.9675 -1.5715 0.3632 179.879 -177.6758 1.8401 179.8654 -0.8426 -0.5993 178.6926 179.9611 0.668 0.4492 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 441.1556699999998 AuxInfo=1/0/N:10,8,12,9,14,11,16,13,17,22,23,20,21,15,24,18,19,1,7,5,6,3,4,2/E:(10,11)(12,13)(22,23)/CRV:10.3,11.3,12.3,13.3,15.3,16.3,17.3,21.1,22.1,23.1/rA:50ISO1O1OO1NCCCCCCCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;;;s2;;s8;s8;s9;s10;s11;s12;s7s13;s14;s16;s2;s5s6s17;s18;s18;s20;s21;s1s22s23;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s7;s20;s21;s22;s23;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.634861 0.000000 7.215439 1.450446 0.000000 7.192545 1.450342 2.514731 0.000000 20.952274 15.020250 14.701960 15.286686 0.000000 19.879575 13.709224 13.267709 13.933728 2.270150 0.000000 7.179719 1.700042 2.574851 2.567513 13.992655 12.877874 0.000000 12.155779 6.453041 6.244203 7.035866 8.802248 7.820503 5.308454 0.000000 10.961411 5.755032 5.737448 6.487957 10.038843 9.232043 4.373557 1.531119 0.000000 13.501566 7.929000 7.773809 8.452530 7.478407 6.756316 6.697675 1.533403 2.561395 0.000000 9.600531 4.273727 4.243563 5.131430 11.352735 10.359079 2.969992 2.560044 1.533038 3.932770 0.000000 14.714210 8.841926 8.550842 9.266050 6.257995 5.301577 7.790483 2.561405 3.931010 1.531212 5.121442 0.000000 8.429333 4.006953 4.293654 5.000967 12.600462 11.746421 2.467263 3.931717 2.563008 5.122070 1.532442 6.456861 0.000000 16.049764 10.294356 10.055879 10.694600 4.917323 4.377594 9.161789 3.934067 5.121837 2.561094 6.457952 1.533028 7.683161 0.000000 7.067001 2.754614 3.159168 3.933485 13.886787 12.884386 1.478903 5.100177 3.918826 6.438349 2.541993 7.661102 1.525871 8.983048 0.000000 17.275535 11.312772 10.974100 11.643497 3.735584 2.858082 10.317695 5.124582 6.457458 3.933476 7.684542 2.563290 9.004151 1.532693 10.224386 0.000000 18.585277 12.719730 12.436212 13.035884 2.374292 2.436335 11.648950 6.444570 7.665453 5.104577 8.987950 3.921327 10.226575 2.543676 11.518595 1.529965 0.000000 4.867149 1.767712 2.609584 2.592879 16.548568 15.315206 2.692624 7.830097 6.906758 9.278019 5.417610 10.316442 4.701497 11.737314 3.204361 12.837058 14.216459 0.000000 19.815350 13.794809 13.436972 14.058001 1.358979 1.222964 12.830736 7.664708 8.977566 6.430898 10.224694 5.103405 11.531677 3.901675 12.763849 2.541054 1.512817 15.349368 0.000000 4.340941 2.745199 3.855324 2.944024 17.444335 16.267012 3.485525 8.789275 7.812558 10.181133 6.395269 11.259668 5.555709 12.639344 4.145465 13.770438 15.112418 1.394866 16.268813 0.000000 4.341348 2.745277 2.970873 3.844496 16.966129 15.736750 3.486076 8.200944 7.228016 9.653634 5.737002 10.711502 4.947706 12.133897 3.439207 13.242785 14.629238 1.394903 15.768742 2.415987 0.000000 3.026097 4.044509 4.993199 4.320626 18.674623 17.543060 4.684902 9.956574 8.882906 11.328534 7.483857 12.467305 6.480796 13.827612 5.065568 15.001177 16.326758 2.415869 17.515386 1.394788 2.789598 0.000000 3.026775 4.044632 4.346858 4.978077 18.228737 17.052541 4.685373 9.441296 8.373455 10.856953 6.929821 11.974573 5.967846 13.367193 4.505975 14.518343 15.880587 2.416008 17.051929 2.789803 1.394788 2.415987 0.000000 2.077398 4.557464 5.191261 5.169686 19.045637 17.912274 5.181806 10.250792 9.134932 11.638162 7.718229 12.796147 6.661563 14.165803 5.217314 15.349823 16.687426 2.789752 17.884054 2.416014 2.415932 1.394873 1.394935 0.000000 12.139277 6.092297 5.951340 6.473248 8.952557 7.829414 5.067120 1.096887 2.158809 2.155061 2.766716 2.807636 4.186275 4.229967 5.171800 5.269268 6.635331 7.608163 7.768308 8.503260 8.137261 9.749557 9.432074 10.167849 0.000000 12.203062 6.510038 6.057939 7.204035 8.913954 7.770229 5.553552 1.096930 2.153683 2.159630 2.804329 2.764973 4.243279 4.203141 5.257688 5.212453 6.610257 7.884091 7.726191 8.965732 8.118173 10.116904 9.374044 10.300397 1.760856 0.000000 11.114326 6.389810 6.292021 7.273716 10.102226 9.426444 4.994597 2.158999 1.096812 2.810350 2.159079 4.214087 2.813825 5.249308 4.234623 6.627886 7.753174 7.365974 9.101877 8.315181 7.505758 9.279106 8.561340 9.390454 3.062928 2.485657 0.000000 11.093845 6.028645 6.256908 6.614950 10.092577 9.446791 4.505554 2.153395 1.097072 2.763589 2.155779 4.213367 2.763188 5.226933 4.177507 6.637800 7.730616 7.130712 9.099911 7.871759 7.585575 8.931532 8.680391 9.298707 2.518401 3.055478 1.761224 0.000000 13.627288 8.410833 8.215550 9.075160 7.555363 7.031740 7.115651 2.157144 2.762705 1.097069 4.214049 2.154239 5.238279 2.784450 6.632568 4.207309 5.223017 9.631479 6.602731 10.570647 9.876233 11.639651 11.012876 11.842975 3.057817 2.524288 2.563374 3.036414 0.000000 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4.246247 5.289697 5.260095 6.659217 8.435469 7.776250 9.487702 8.669263 10.668579 9.947732 10.857613 1.774864 0.000000 11.692958 6.647274 6.593104 7.517648 10.189860 9.531728 5.040095 2.179330 1.110821 2.815651 2.184900 4.249275 2.788651 5.284243 4.256334 6.679904 7.802535 7.786891 9.157699 8.694116 7.994463 9.715383 9.093596 9.877619 3.094405 2.528824 0.000000 11.663733 6.220687 6.500333 6.738795 10.194919 9.557291 4.529913 2.179831 1.110587 2.805499 2.180715 4.254010 2.820129 5.280262 4.242864 6.688250 7.804078 7.515178 9.170271 8.224207 8.029176 9.351001 9.178177 9.765153 2.539806 3.094851 1.777155 0.000000 14.235790 8.761009 8.589451 9.414738 7.628115 7.115860 7.243921 2.180564 2.804308 1.110501 4.251022 2.179875 5.261071 2.812466 6.689178 4.247082 5.259391 10.124887 6.641579 11.026696 10.402231 12.136955 11.571609 12.369144 3.096312 2.542293 2.579899 3.113714 0.000000 14.216066 8.435325 8.506166 8.797222 7.632440 7.135206 6.899348 2.180160 2.820030 1.110348 4.252101 2.180742 5.289203 2.809245 6.685159 4.251973 5.260898 9.915114 6.651516 10.660272 10.426429 11.849461 11.638033 12.281475 2.529681 3.095325 3.156174 2.586135 1.776649 0.000000 10.275922 4.671868 4.238514 5.709196 11.538120 10.408440 3.505385 2.791543 2.180490 4.243804 1.109711 5.257543 2.174959 6.673793 2.837624 7.789943 9.164768 5.986764 10.324334 7.104657 6.132370 8.212757 7.387892 8.318214 3.091977 2.566760 2.553375 3.096357 4.452775 4.780979 0.000000 10.203186 4.033952 4.101422 4.635433 11.580650 10.480496 2.695918 2.832365 2.186431 4.265818 1.106483 5.303512 2.171860 6.705234 2.780268 7.839549 9.203025 5.604621 10.377699 6.492338 6.152348 7.744194 7.460658 8.149266 2.596822 3.172156 3.102332 2.528086 4.798794 4.446047 1.774093 0.000000 15.397339 9.339621 8.865560 9.874393 6.501670 5.321336 8.164516 2.810270 4.246589 2.179598 5.273955 1.109929 6.665908 2.179419 7.822821 2.796132 4.230288 10.939893 5.242637 11.949000 11.222247 13.170077 12.514306 13.411641 3.148190 2.572278 4.428860 4.783369 2.532577 3.095727 5.138949 5.493717 0.000000 15.375028 9.029151 8.778028 9.281943 6.511216 5.348428 7.856021 2.805817 4.254881 2.179870 5.270772 1.109855 6.685324 2.180040 7.815426 2.806243 4.236880 10.740981 5.258535 11.607241 11.239412 12.901403 12.570852 13.326398 2.586705 3.113917 4.786557 4.457627 3.095334 2.538330 5.420471 5.183511 1.775152 0.000000 9.156217 4.498469 5.101487 5.267202 12.743248 12.032845 2.684124 4.241239 2.777766 5.254064 2.185946 6.675768 1.109987 7.801198 2.184487 9.187202 10.344476 5.348065 11.698145 5.980602 5.828927 6.969611 6.837733 7.333292 4.468429 4.767104 3.054433 2.568847 5.394803 5.153944 3.095955 2.567256 7.015305 6.830251 0.000000 9.137896 4.962435 5.085031 6.130884 12.788533 12.031014 3.406024 4.265304 2.848171 5.317608 2.186640 6.704542 1.109450 7.857027 2.157476 9.215875 10.393917 5.628822 11.725496 6.534007 5.683312 7.383412 6.641297 7.412304 4.800115 4.420160 2.611590 3.219957 5.190377 5.536996 2.505794 3.092433 6.794743 7.060868 1.775631 0.000000 16.787756 11.072855 10.829118 11.581133 5.088957 4.867173 9.637190 4.248724 5.273520 2.804528 6.682049 2.179060 7.802783 1.110569 9.200363 2.182612 2.790792 12.556371 4.204376 13.451127 12.872080 14.613609 14.081574 14.888824 4.787291 4.443896 5.157395 5.442659 2.577607 3.123025 6.807462 7.052950 2.537541 3.094913 7.890124 7.767007 0.000000 16.776098 10.817608 10.761417 11.084800 5.091163 4.882705 9.384486 4.251811 5.289683 2.813400 6.687199 2.178954 7.829058 1.110426 9.202459 2.183669 2.791097 12.390141 4.212118 13.155698 12.893869 14.379854 14.139390 14.820136 4.441671 4.781614 5.478692 5.169937 3.143446 2.583883 7.028510 6.820182 3.094376 2.530922 7.737015 8.011516 1.777103 0.000000 6.822377 3.256243 3.763100 4.560154 14.887801 13.976284 2.165550 6.080370 4.761826 7.341469 3.532830 8.649406 2.196302 9.921140 1.112483 11.218233 12.479610 3.355955 13.764935 4.210872 3.446283 4.979759 4.351069 5.019814 6.272864 6.222291 4.881219 4.957907 7.416047 7.475333 3.785175 3.837877 8.743244 8.790277 2.582122 2.415222 9.972268 10.023003 0.000000 7.733665 2.847619 2.597121 4.315672 14.066703 12.935827 2.090502 5.221856 4.226292 6.653543 2.752453 7.763019 2.179110 9.162557 1.105860 10.316214 11.681329 3.629929 12.859228 4.838117 3.612690 5.807995 4.835400 5.788101 5.342881 5.120114 4.481686 4.751499 6.821326 7.000390 2.555671 2.983710 7.691038 7.845278 3.092630 2.563398 9.283174 9.418403 1.799319 0.000000 17.968842 11.822221 11.344067 12.237184 4.085665 2.833135 10.666358 5.278409 6.682945 4.251334 7.813623 2.811184 9.182082 2.184435 10.380341 1.106886 2.174367 13.472166 2.781913 14.451849 13.784680 15.697903 15.085756 15.975001 5.471843 5.148425 6.797612 7.039366 4.440493 4.788957 7.714976 7.974336 2.576189 3.139050 9.439117 9.283794 2.542279 3.100553 11.293560 10.266195 0.000000 17.957661 11.583858 11.278551 11.770104 4.088690 2.857539 10.439284 5.280311 6.695579 4.257163 7.817564 2.810167 9.204211 2.184541 10.381822 1.106902 2.175113 13.317490 2.792912 14.178197 13.804191 15.481234 15.138849 15.910864 5.172823 5.440096 7.043439 6.832110 4.789807 4.458501 7.908933 7.769632 3.121908 2.586124 9.312390 9.488314 3.099937 2.545078 11.337980 10.387346 1.767608 0.000000 19.354590 13.291391 13.152585 13.498623 2.617433 3.178890 11.926498 6.700818 7.843308 5.295779 9.215049 4.263367 10.400978 2.821396 11.760192 2.198127 1.107924 14.916749 2.133525 15.695615 15.412006 16.941353 16.677751 17.385205 6.827518 7.043958 7.969948 7.765554 5.476762 5.179647 9.459212 9.321080 4.793189 4.456796 10.331923 10.546049 3.144899 2.595835 12.595931 11.916937 3.104547 2.551275 0.000000 19.354137 13.490832 13.201621 13.899052 2.624238 3.171102 12.115508 6.689882 7.821148 5.279979 9.201562 4.256351 10.369935 2.811266 11.748329 2.197125 1.108196 15.045421 2.132046 15.932934 15.385330 17.128887 16.619920 17.433541 7.048378 6.813828 7.741554 7.935680 5.161833 5.453616 9.289025 9.482873 4.452498 4.792898 10.433607 10.350663 2.584238 3.129354 12.544715 11.802222 2.556245 3.104575 1.763262 0.000000 7.605876 2.367261 3.621541 2.779918 14.478059 13.509087 1.032293 5.860689 4.758537 7.119981 3.592772 8.315239 2.846610 9.599170 2.155683 10.824560 12.102619 3.286785 13.339584 3.697815 4.260675 4.911803 5.346087 5.599190 5.631058 6.288064 5.371160 4.597780 7.536346 7.011202 4.244864 3.177213 8.620455 8.161883 2.639700 3.792222 9.906576 9.518321 2.532050 3.009348 11.064487 10.719808 12.073640 12.369509 0.000000 5.289169 2.957884 4.400292 2.635928 17.815542 16.705650 3.835793 9.226291 8.213263 10.559429 6.903706 11.659676 6.086523 12.998811 4.829746 14.140742 15.466787 2.176316 16.635727 1.095109 3.456996 2.191954 3.941711 3.444047 8.881690 9.524380 8.787638 8.101281 11.007283 10.467585 7.286366 6.415918 11.896867 11.395096 5.998987 6.824224 13.360538 12.922714 4.655517 5.259428 14.341122 13.935782 15.437351 15.793778 3.505281 0.000000 5.285492 2.953390 2.619720 4.410106 17.027479 15.758470 3.812935 8.230188 7.297240 9.701035 5.797830 10.730787 5.070349 12.174384 3.584161 13.253703 14.663567 2.175845 15.778440 3.456768 1.094869 3.941274 2.191584 3.443215 8.227727 8.038654 7.531899 7.751333 9.883064 10.046518 5.521758 5.798467 10.581485 10.728587 5.732270 5.322287 12.318821 12.451616 3.376175 3.077906 13.137441 13.260527 14.927986 14.810308 4.490790 4.346339 0.000000 3.166857 5.029214 6.182184 5.087684 20.023285 18.981649 5.846749 11.294065 10.129266 12.609727 8.820194 13.809577 7.736838 15.126645 6.412618 16.340752 17.643313 3.414056 18.865890 2.176918 3.940542 1.093382 3.459113 2.186100 11.092638 11.538771 10.517209 10.039220 12.918309 12.535831 9.129299 8.538496 14.007731 13.651943 7.659256 8.216996 15.379987 15.064857 5.846106 6.787051 16.512040 16.220122 17.625518 17.883404 5.552719 2.527821 5.034376 0.000000 3.161409 5.026283 5.068123 6.199955 19.318267 18.147022 5.828129 10.488466 9.393488 11.892314 7.976273 13.027496 6.956576 14.416813 5.526694 15.572368 16.936255 3.413635 18.107455 3.940463 2.176656 3.458937 1.093161 2.185301 10.570581 10.337779 9.482777 9.752008 11.965447 12.179622 7.784298 8.079298 12.901071 13.094965 7.444730 7.007783 14.475405 14.656048 4.878305 5.269342 15.470277 15.637924 17.174516 17.012666 6.220107 5.034681 2.527408 4.361763 0.000000 22.449050 16.230887 15.879064 16.454561 0.995962 2.389341 15.015474 9.664221 10.965654 8.387738 12.239889 7.085899 13.534203 5.814008 14.823624 4.515983 3.274736 17.921564 1.970729 18.795616 18.337171 20.068649 19.639309 20.450044 9.760867 9.735664 11.049073 11.060524 8.499612 8.508696 12.286182 12.337487 7.193411 7.207904 13.603779 13.635992 5.978333 5.984624 15.707707 14.823477 4.684161 4.692023 3.534246 3.537158 15.271572 18.568802 17.746123 20.807500 20.069767 0.000000 0.6643513 0.0212016 0.0208668 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Defaulting to unpruned grid for atomic number 53. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 268 268 269 269 269 MxSgAt= 50 MxSgA2= 50. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F 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= 19900 NPrTT= 98027 LenC2= 13180 LenP2D= 39468. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 301 RedAO= T EigKep= 9.40D-04 NBF= 301 NBsUse= 301 1.00D-06 EigRej= -1.00D+00 NBFU= 301 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Defaulting to unpruned grid for atomic number 53. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 264 265 266 267 267 MxSgAt= 50 MxSgA2= 50. 1 Closed 1 1 1 -1426.07794337364 -1426.05631763804 0.021625735598 -1426.64923147829 -0.592913840249 -1426.22655972137 0.422671756919 -1426.83328095464 -0.606721233262 -1426.90112852422 -0.067847569583 -1426.91049922262 -0.009370698404 -1426.91301767213 -0.002518449511 -1426.91307437540 -0.000056703263 -1426.91307900146 -0.000004626067 -1426.91307980036 -0.000000798899 -1426.91307985831 -0.000000057947 -1426.91307986692 -0.000000008605 -1426.91307986816 -0.000000001248 -1426.91307986835 -0.000000000184 -1426.91307986839 -0.000000000045 -1426.91307987 16 1.415120298617e+03 -7.324272634017e+03 2.490020125620e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 294065 IEndB= 294065 NGot= 939524096 MDV= 939337574 LenX= 939337574 LenY= 939246532 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. -3.13229744e-01 2.46941515e+00 -8.73456837e-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 53 16 8 8 8 8 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 1 1 -0.020160770 0.009725027 0.000987452 -0.032151045 0.108541098 -0.036569392 0.055947125 -0.024588200 0.164693887 -0.005099597 -0.131978213 -0.120783373 0.019162083 0.021258841 -0.014002743 0.000155199 -0.039223687 0.022188950 0.027977184 0.031117099 -0.013838303 0.001114678 0.002037678 -0.000430422 -0.001735158 -0.000314610 0.000576179 -0.000925291 -0.001307265 0.001961177 0.004853376 0.000602828 -0.001493914 0.001501031 0.001407817 -0.000577496 0.006513843 -0.006542468 0.000574076 0.000625468 -0.001647513 0.000641248 0.000403773 -0.002260613 -0.007629245 -0.001341244 -0.002164362 -0.000441022 -0.002538851 -0.003529869 0.003318240 -0.036739091 0.016479663 0.005146585 -0.024038256 0.021001144 -0.008467804 0.003425347 -0.004166251 -0.009494164 0.006639229 0.001918197 0.007115596 -0.005049078 -0.002827215 -0.011347738 -0.000953241 0.006195457 0.011237245 0.003067210 -0.001299479 0.000501822 -0.001708603 -0.007653853 -0.002607672 0.000165720 -0.002494598 0.007910443 0.001977759 0.008134025 0.002938291 0.000394241 0.002689537 -0.008439385 0.001063424 0.008137001 0.002459517 0.000281263 0.001929423 -0.008244221 -0.001007472 -0.002374517 0.007601273 -0.003447000 -0.005865406 -0.001478048 -0.000436768 -0.001962091 0.007989567 -0.000888149 -0.007866273 -0.002214944 0.000349945 0.002804029 -0.007974112 -0.001368511 0.007291177 0.002705046 0.000440468 0.008436739 0.002228598 0.000206780 0.001881950 -0.008505828 -0.008489284 0.008357983 0.000925004 -0.000929020 -0.005232840 0.005649839 0.000364638 -0.001584189 0.006161206 -0.000433432 -0.006290177 -0.000928388 0.001676984 0.004691331 -0.007062458 0.003054073 0.007875169 -0.002005017 -0.001887566 -0.006225542 0.003312685 0.003180381 -0.005438995 -0.003128181 0.004475241 -0.002651812 0.004611386 -0.003775808 0.000133217 -0.002852963 -0.002406170 0.002489277 0.003180899 0.008492941 -0.007645668 0.003900620 0.164693887 0.024195687 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1426.98539871061 -1426.98540583636 -0.000007125755 -1426.98540534015 0.000000496213 -1426.98540594633 -0.000000606175 -1426.98540595407 -0.000000007741 -1426.98540596741 -0.000000013342 -1426.98540596872 -0.000000001310 -1426.98540596879 -0.000000000070 -1426.98540596882 -0.000000000035 -1426.98540597 9 1.412860548727e+03 -7.192017582460e+03 2.425645027441e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 294065 IEndB= 294065 NGot= 939524096 MDV= 939337574 LenX= 939337574 LenY= 939246532 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -88.312289 -18.808813 -18.771013 -18.770898 -18.767174 -14.038780 -10.037644 -9.987247 -9.973358 -9.954677 -9.954156 -9.953072 -9.952788 -9.947801 -9.916917 -9.908676 -9.895779 -9.892319 -9.889015 -9.888078 -9.887647 -9.887145 -9.886018 -7.902908 -5.922678 -5.921113 -5.920229 -1.014804 -0.985524 -0.935014 -0.890250 -0.842941 -0.828240 -0.742290 -0.738116 -0.728253 -0.723333 -0.708421 -0.682151 -0.666003 -0.645682 -0.622707 -0.601758 -0.595100 -0.569819 -0.560297 -0.540372 -0.521249 -0.515153 -0.511705 -0.510970 -0.466165 -0.457053 -0.449634 -0.442080 -0.440247 -0.438689 -0.424646 -0.423617 -0.420640 -0.410092 -0.409595 -0.403734 -0.393069 -0.382840 -0.375506 -0.373471 -0.363270 -0.359528 -0.351536 -0.350583 -0.343431 -0.338809 -0.331619 -0.325509 -0.312424 -0.307747 -0.303671 -0.297845 -0.290021 -0.287245 -0.279643 -0.278136 -0.274506 -0.273200 -0.270970 -0.264563 -0.263016 -0.256444 -0.249599 -0.247101 -0.246381 -0.239243 -0.232741 -0.224789 -0.095201 -0.088517 -0.086712 -0.081582 -0.050332 -0.027036 -0.010278 0.009461 0.026915 0.034132 0.037164 0.039008 0.053988 0.065307 0.079306 0.081432 0.086473 0.086789 0.090299 0.101463 0.106594 0.117194 0.125579 0.130710 0.133059 0.135322 0.137379 0.140058 0.142474 0.149383 0.150211 0.153202 0.160897 0.161996 0.170307 0.175967 0.180405 0.182104 0.187185 0.190731 0.191071 0.193893 0.196593 0.199211 0.202580 0.215296 0.220540 0.221366 0.234518 0.235521 0.242464 0.243917 0.245284 0.256441 0.258666 0.263815 0.273069 0.276766 0.284232 0.301786 0.302959 0.305035 0.306647 0.307796 0.311740 0.319317 0.320329 0.323670 0.329045 0.335563 0.343963 0.351894 0.359933 0.362849 0.369249 0.370983 0.376285 0.378474 0.379606 0.383665 0.387015 0.391679 0.400373 0.405282 0.418718 0.426697 0.430038 0.436486 0.438380 0.451384 0.456257 0.457702 0.469043 0.475585 0.482734 0.488177 0.497261 0.503068 0.509091 0.521883 0.532641 0.540166 0.552092 0.563416 0.568233 0.576746 0.584229 0.586473 0.601948 0.613049 0.616046 0.638700 0.648157 0.651931 0.659654 0.667386 0.707066 0.710804 0.732419 0.745291 0.747912 0.781935 0.796533 0.805072 0.809800 0.829334 0.841623 0.848658 0.853673 0.863357 0.870639 0.878515 0.896859 0.902946 0.919190 0.927637 0.941846 0.942838 0.949832 0.961378 0.968437 0.974829 0.978044 0.983978 1.005874 1.011931 1.018381 1.025721 1.033873 1.043157 1.052402 1.071380 1.089833 1.106607 1.121859 1.126084 1.139595 1.151392 1.164982 1.169259 1.174827 1.178337 1.190336 1.195437 1.208771 1.242944 1.289499 1.313277 1.321370 1.365163 1.393970 1.413877 1.440888 1.469024 1.541361 1.551008 1.567095 1.678505 5.050396 5.080061 5.130145 7.364170 12.829275 22.241673 22.390659 22.482995 22.487574 22.525097 22.533876 22.566478 22.591365 22.594758 22.621808 22.646713 22.648101 22.667079 22.680404 22.689222 22.692390 22.734352 31.426622 41.435075 41.442020 41.452850 41.522199 191.608566 121.098399 29.116242 29.118678 29.118787 29.117230 22.047458 15.957874 15.958011 15.953528 15.954632 15.954768 15.955306 15.955202 15.958683 15.955916 15.957752 15.958027 15.958105 15.958237 15.957844 15.958166 15.958046 15.957990 18.407964 17.469668 17.476620 17.477580 2.510566 2.554793 2.858854 2.840024 1.974646 1.506681 1.594928 1.359035 1.390757 1.630920 1.450292 1.544971 1.235149 1.461622 1.931228 1.598508 1.493769 1.591071 1.597231 1.551973 1.427018 1.215376 1.397886 1.291451 1.791294 1.439428 1.272452 1.649610 1.481017 0.936462 1.346818 1.244615 1.190393 2.061589 1.239447 1.593238 1.934380 1.223103 1.028989 1.198958 1.328737 1.282330 1.391440 1.278875 1.219995 1.882877 1.363684 1.251778 1.545020 1.223306 1.141391 1.020975 1.199747 1.123901 1.174754 1.324929 2.048069 1.068423 1.161510 1.877314 1.831050 0.618318 1.912536 2.235658 2.273162 1.184751 2.430220 1.678266 1.758829 1.538862 3.008767 1.403604 2.264750 2.695881 2.856707 2.790703 0.274885 0.359547 0.430220 1.556325 1.246379 1.604087 1.128068 1.081563 1.056924 1.058810 1.186724 1.198009 1.086109 1.113356 1.205516 1.279874 1.190139 1.505109 1.490769 1.249827 1.149966 1.405305 1.818601 1.295245 1.328471 1.027371 1.339230 1.250694 1.483643 1.200067 1.236354 1.277201 1.233314 1.136313 1.123793 1.222314 1.269794 1.364035 1.571886 1.432018 1.584825 1.385329 1.581850 1.578790 1.396254 1.386283 1.326964 1.424564 1.610999 1.133966 1.624786 1.316070 1.261152 1.601899 1.115065 1.459565 1.386911 1.725132 1.545850 1.757107 1.633537 1.653259 1.567741 1.656427 1.653629 1.917561 2.005036 1.759277 1.794269 1.636092 1.693216 2.008997 1.629907 2.174924 1.869330 1.818570 1.695054 2.231586 2.273590 2.081981 2.258385 1.775311 2.182741 1.924999 1.979271 2.009063 2.098584 2.324760 2.899211 3.130932 2.597427 2.044279 1.989865 2.329618 1.466391 1.726094 2.462355 2.562679 2.819449 2.217667 2.265988 2.286476 2.502537 2.157086 2.591292 2.594518 2.289980 2.323151 2.477176 2.245286 2.552273 1.771538 2.009989 2.777363 2.648784 2.585218 2.496447 2.596774 2.969332 2.618774 2.741935 2.770086 2.234028 2.883636 2.786986 3.017410 2.940540 2.803000 3.039564 2.977662 3.051424 3.023194 2.850858 2.559763 3.070144 3.015719 3.084720 2.905480 2.994056 2.951919 2.735612 2.671602 2.613475 2.341009 2.577995 2.590156 2.650658 2.578170 2.639934 2.577800 2.624688 2.634938 2.568707 2.820545 2.716271 2.725979 2.507102 2.736878 2.796778 2.926636 2.804611 3.465380 2.830314 2.970437 4.691580 2.867796 4.591262 3.322478 4.337101 5.153910 13.859836 13.829021 13.875249 29.734158 2.848095 57.395926 57.404859 57.381102 57.414464 57.407245 57.414660 57.413635 57.392528 57.409338 57.402785 57.394360 57.395302 57.382960 57.377191 57.375948 57.371209 57.382927 80.074566 105.854981 105.852889 105.854757 105.843188 495.389341 1.412860548727D+03 PT9595S 2017-07-13T04:19:34.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 I S O O O O 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 H H 0.157870 1.157517 -0.536281 -0.560796 -0.397419 -0.215908 -0.629091 -0.393743 -0.385608 -0.393993 -0.355593 -0.394787 -0.418069 -0.375681 -0.351529 -0.384412 -0.495844 -0.113369 0.153071 -0.238969 -0.205964 -0.121371 -0.144591 -0.397284 0.202364 0.201187 0.196743 0.190371 0.196347 0.198405 0.201293 0.227351 0.201388 0.202872 0.199188 0.217590 0.195039 0.192895 0.237046 0.243167 0.220027 0.221099 0.249420 0.248542 0.330089 0.285604 0.282541 0.262066 0.262137 0.377073 0.00000 -14.03878 -10.03764 -9.98725 -9.97336 -9.95468 -9.95416 -9.95307 -9.95279 -9.94780 -9.91692 -9.90868 -9.89578 -9.89232 -9.88901 -9.88808 -9.88765 -9.88714 -9.88602 -7.90291 -5.92268 -5.92111 -5.92023 -1.01480 -0.98552 -0.93501 -0.89025 -0.84294 -0.82824 -0.74229 -0.73812 -0.72825 -0.72333 -0.70842 -0.68215 -0.66600 -0.64568 -0.62271 -0.60176 -0.59510 -0.56982 -0.56030 -0.54037 -0.52125 -0.51515 -0.51170 -0.51097 -0.46616 -0.45705 -0.44963 -0.44208 -0.44025 -0.43869 -0.42465 -0.42362 -0.42064 -0.41009 -0.40960 -0.40373 -0.39307 -0.38284 -0.37551 -0.37347 -0.36327 -0.35953 -0.35154 -0.35058 -0.34343 -0.33881 -0.33162 -0.32551 -0.31242 -0.30775 -0.30367 -0.29785 -0.29002 -0.28724 -0.27964 -0.27814 -0.27451 -0.27320 -0.27097 -0.26456 -0.26302 -0.25644 -0.24960 -0.24710 -0.24638 -0.23924 -0.23274 -0.22479 -0.09520 -0.08852 -0.08671 -0.08158 -0.05033 -0.02704 -0.01028 0.00946 0.02692 0.03413 0.03716 0.03901 0.05399 0.06531 0.07931 0.08143 0.08647 0.08679 0.09030 0.10146 0.10659 0.11719 0.12558 0.13071 0.13306 0.13532 0.13738 0.14006 0.14247 0.14938 0.15021 0.15320 0.16090 0.16200 0.17031 0.17597 0.18041 0.18210 0.18718 0.19073 0.19107 0.19389 0.19659 0.19921 0.20258 0.21530 0.22054 0.22137 0.23452 0.23552 0.24246 0.24392 0.24528 0.25644 0.25867 0.26381 0.27307 0.27677 0.28423 0.30179 0.30296 0.30504 0.30665 0.30780 0.31174 0.31932 0.32033 0.32367 0.32905 0.33556 0.34396 0.35189 0.35993 0.36285 0.36925 0.37098 0.37628 0.37847 0.37961 0.38367 0.38701 0.39168 0.40037 0.40528 0.41872 0.42670 0.43004 0.43649 0.43838 0.45138 0.45626 0.45770 0.46904 0.47559 0.48273 0.48818 0.49726 0.50307 0.50909 0.52188 0.53264 0.54017 0.55209 0.56342 0.56823 0.57675 0.58423 0.58647 0.60195 0.61305 0.61605 0.63870 0.64816 0.65193 0.65965 0.66739 0.70707 0.71080 0.73242 0.74529 0.74791 0.78193 0.79653 0.80507 0.80980 0.82933 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1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 46 H 1S 2S 47 H 1S 2S 48 H 1S 2S 49 H 1S 2S 50 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 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0.83598 0.92840 0.01307 0.17005 -0.00477 1.17473 0.81392 0.81088 0.24970 0.84278 0.81369 0.75066 0.09617 0.12270 0.15399 1.17440 0.81405 0.75683 0.54252 0.88166 0.81129 0.91794 -0.00080 0.19371 0.15292 1.17440 0.81406 0.75811 0.53179 0.90285 0.78942 0.91864 0.06738 0.13049 0.12731 1.17441 0.81410 0.75895 0.51950 0.89987 0.79839 0.90725 0.03852 0.11699 0.10885 1.17441 0.81408 0.75862 0.52252 0.87927 0.81381 0.91309 -0.05189 0.19643 0.12898 1.17457 0.81403 0.75034 0.66639 0.78891 0.80593 0.91701 0.10998 0.22180 0.10160 0.51344 0.28620 0.51363 0.29118 0.51396 0.29926 0.51380 0.29503 0.51389 0.29481 0.51388 0.29304 0.51323 0.29358 0.51085 0.25365 0.51353 0.28978 0.51347 0.28801 0.51289 0.28792 0.51172 0.27953 0.51368 0.29612 0.51371 0.29474 0.51472 0.26377 0.50911 0.24079 0.51215 0.26956 0.51223 0.26936 0.50598 0.24171 0.50588 0.24262 0.49061 0.20685 0.50564 0.20165 0.50561 0.20302 0.51155 0.22534 0.51167 0.22539 0.47359 0.15138 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 I S O O O O 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 H H 0.142493 0.997442 -0.529406 -0.532852 -0.418449 -0.230416 -0.524045 -0.386346 -0.373049 -0.383509 -0.354453 -0.384595 -0.393359 -0.368970 -0.374827 -0.375887 -0.488026 -0.068155 0.170802 -0.244525 -0.214455 -0.136824 -0.149331 -0.350568 0.200359 0.195188 0.186783 0.191172 0.191301 0.193088 0.193195 0.235501 0.196692 0.198514 0.199190 0.208753 0.190203 0.191557 0.221505 0.250107 0.218292 0.218405 0.252312 0.251500 0.302540 0.292704 0.291367 0.263110 0.262944 0.375028 0.00000 -6.71326902e-01 2.56643946e+00 -8.03413004e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.7063 6.5232 -2.0421 7.0452 -149.5694 -184.6484 -164.6673 -7.2655 -2.1760 6.3818 16.7256 -18.3534 1.6277 -7.2655 -2.1760 6.3818 453.2539 -17.1805 -8.7537 184.0256 126.8582 -89.9607 123.1404 -2.8881 4.9700 16.4119 -41778.9478 -1557.7911 -648.4525 324.1665 -111.6264 356.8951 -29.2370 61.5099 3.2858 -8592.7083 -7803.7227 -393.4396 512.5982 -61.5853 122.6420 0 -1426.985406 8.859E-9 5.668E-6 12.4351042,-13.6452667,1.2101626,-5.4017151,-1.6177716,4.7446796 C01 [X(C17H26I1N1O4S1)] -0.6713269 2.5664395 -0.803413 @ -0.000001215 0.000002638 0.000007290 0.000015022 -0.000002629 0.000030551 -0.000006025 0.000000263 -0.000016779 -0.000001939 -0.000005105 -0.000017607 0.000003642 0.000002772 -0.000009101 -0.000001627 0.000001924 -0.000014678 -0.000007574 -0.000002809 -0.000002540 0.000000803 -0.000001338 -0.000000279 -0.000001155 0.000000267 0.000003783 -0.000000111 0.000000608 -0.000000842 0.000002530 0.000006699 -0.000002893 0.000000048 -0.000003053 -0.000001441 -0.000005165 -0.000001387 0.000005832 0.000001141 0.000000696 -0.000003437 0.000007316 0.000009417 0.000013878 -0.000001619 -0.000002590 -0.000002512 0.000009797 -0.000000757 -0.000004620 -0.000018059 0.000011954 -0.000001889 -0.000004830 -0.000013479 0.000001967 0.000005011 -0.000001995 -0.000000057 0.000005724 -0.000002962 0.000005362 -0.000001904 0.000007332 0.000005246 0.000000479 -0.000002152 0.000002642 -0.000000950 0.000002423 0.000009197 -0.000000570 -0.000000265 -0.000003304 0.000001243 -0.000004359 -0.000000648 -0.000000116 0.000000396 0.000004722 0.000000737 0.000003714 0.000001540 -0.000000560 -0.000000778 0.000003230 0.000000487 0.000003127 -0.000000058 0.000000061 -0.000006743 0.000002512 0.000001001 -0.000001388 0.000000395 0.000001860 -0.000003986 -0.000003031 -0.000001192 -0.000001342 -0.000005025 -0.000000611 0.000004924 0.000003710 0.000003408 -0.000001150 0.000006374 0.000000053 -0.000001197 0.000000423 -0.000000565 0.000001838 -0.000002107 -0.000001397 0.000001631 0.000005503 0.000000101 -0.000003351 -0.000000761 0.000000683 -0.000006125 -0.000004616 -0.000001625 -0.000002722 -0.000008127 -0.000001923 0.000001103 -0.000003716 -0.000000419 -0.000002004 -0.000001998 0.000004761 0.000007380 -0.000006071 -0.000001225 0.000007991 -0.000000377 0.000001372 -0.000004753 0.000002390 -0.000001726 0.000006770 0.000002993 0.000001231 -0.000002736 0.000006999 -0.000004411 -0.000002712 -0.000008026 441.1556699999998 AuxInfo=1/0/N:10,8,12,9,14,11,16,13,17,22,23,20,21,15,24,18,19,1,7,5,6,3,4,2/E:(10,11)(12,13)(22,23)/CRV:10.3,11.3,12.3,13.3,15.3,16.3,17.3,21.1,22.1,23.1/rA:50ISO1O1OO1NCCCCCCCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;;;s2;;s8;s8;s9;s10;s11;s12;s7s13;s14;s16;s2;s5s6s17;s18;s18;s20;s21;s1s22s23;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s7;s20;s21;s22;s23;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2033 CBGUSER 000134239 EM64L-G09RevD.01 13-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 144 C1[X(C17H26INO4S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 441.1556699999998 0 1 AuxInfo=1/0/N:10,8,12,9,14,11,16,13,17,22,23,20,21,15,24,18,19,1,7,5,6,3,4,2/E:(10,11)(12,13)(22,23)/CRV:10.3,11.3,12.3,13.3,15.3,16.3,17.3,21.1,22.1,23.1/rA:50ISO1O1OO1NCCCCCCCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;;;s2;;s8;s8;s9;s10;s11;s12;s7s13;s14;s16;s2;s5s6s17;s18;s18;s20;s21;s1s22s23;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s7;s20;s21;s22;s23;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-18773.inp" -scrdir="/scratch/" chk=000134239-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 000134239 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 50 127 32 16 16 16 16 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 1 1 126.9004000 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 5 0 0 0 0 0 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 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000091 0.000022 0.086884 0.024379 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -7.833023e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1926.5266033392 301 687 301 95 95 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 441.1556699999998 AuxInfo=1/0/N:10,8,12,9,14,11,16,13,17,22,23,20,21,15,24,18,19,1,7,5,6,3,4,2/E:(10,11)(12,13)(22,23)/CRV:10.3,11.3,12.3,13.3,15.3,16.3,17.3,21.1,22.1,23.1/rA:50ISO1O1OO1NCCCCCCCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;;;s2;;s8;s8;s9;s10;s11;s12;s7s13;s14;s16;s2;s5s6s17;s18;s18;s20;s21;s1s22s23;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s7;s20;s21;s22;s23;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.822425 0.000000 7.435743 1.624039 0.000000 7.458836 1.624707 2.876328 0.000000 21.655718 15.519524 15.216308 15.766103 0.000000 20.606385 14.249220 13.795267 14.480600 2.321043 0.000000 7.614843 1.825547 2.740668 2.733495 14.245814 13.168687 0.000000 12.784995 6.829434 6.623528 7.406282 8.882637 7.905014 5.470119 0.000000 11.553807 6.022927 6.031502 6.730427 10.132873 9.333795 4.446318 1.545295 0.000000 14.123828 8.296816 8.160400 8.800669 7.550414 6.840316 6.847461 1.545134 2.582601 0.000000 10.209993 4.548768 4.505413 5.407002 11.450419 10.456798 3.071830 2.576405 1.544741 3.961419 0.000000 15.363859 9.268043 8.983885 9.684119 6.319873 5.370396 7.983722 2.580037 3.964055 1.545167 5.156426 0.000000 9.001426 4.143383 4.417301 5.167091 12.704660 11.853229 2.468600 3.953986 2.572301 5.154784 1.542987 6.498405 0.000000 16.696599 10.711994 10.492582 11.091097 4.968819 4.447078 9.346985 3.963430 5.164208 2.581650 6.505130 1.545132 7.736243 0.000000 7.628358 2.830879 3.177357 4.103528 14.028305 13.028363 1.479826 5.160935 3.961128 6.507320 2.584609 7.740966 1.547445 9.072688 0.000000 17.937159 11.760691 11.431140 12.078691 3.788949 2.916642 10.524375 5.154370 6.503739 3.959404 7.730722 2.574355 9.058300 1.544324 10.315291 0.000000 19.250342 13.171815 12.900781 13.470887 2.408982 2.482936 11.862301 6.487303 7.723995 5.141492 9.048936 3.943948 10.295884 2.559864 11.623792 1.540260 0.000000 4.918662 1.903769 2.824560 2.838493 17.179408 15.984584 3.035037 8.358708 7.350426 9.793767 5.885356 10.882325 5.061025 12.293996 3.556360 13.421142 14.802489 0.000000 20.490391 14.270763 13.915884 14.526435 1.407356 1.250060 13.060886 7.707266 9.036487 6.469340 10.283635 5.127296 11.599128 3.921760 12.868179 2.553256 1.515810 15.956572 0.000000 4.431026 2.852313 4.076676 3.101084 18.037054 16.910159 3.820866 9.288278 8.223635 10.663044 6.843194 11.792692 5.926754 13.158815 4.533539 14.318803 15.663556 1.404404 16.843995 0.000000 4.428736 2.849628 3.083279 4.090507 17.597929 16.384067 3.807252 8.738708 7.715606 10.187675 6.231109 11.279075 5.353968 12.701451 3.818681 13.826886 15.216924 1.404121 16.367257 2.473584 0.000000 3.097973 4.170690 5.209209 4.496272 19.293574 18.207050 5.054169 10.492955 9.348725 11.849110 7.985226 13.031056 6.926879 14.379709 5.528913 15.577779 16.906207 2.418061 18.115006 1.414128 2.847252 0.000000 3.094840 4.168816 4.476638 5.227142 18.882915 17.719250 5.042574 10.009077 8.904008 11.422228 7.466617 12.567521 6.442315 13.961509 4.958785 15.126264 16.492440 2.417890 17.672007 2.847357 1.414040 2.469097 0.000000 2.148958 4.673472 5.354439 5.374669 19.675381 18.569491 5.543809 10.800240 9.635989 12.178637 8.240452 13.369438 7.133699 14.734404 5.688604 15.936092 17.277066 2.769708 18.486633 2.441467 2.441046 1.414919 1.414364 0.000000 12.792827 6.498729 6.344149 6.867403 9.025473 7.900333 5.275561 1.109748 2.179118 2.180659 2.795052 2.817418 4.246965 4.255746 5.266974 5.281971 6.674791 8.169774 7.802673 9.045121 8.685454 10.324708 10.010418 10.741817 0.000000 12.831997 6.924682 6.459516 7.648448 9.006369 7.860866 5.732327 1.110016 2.179222 2.179617 2.809805 2.799846 4.233421 4.246248 5.289696 5.260095 6.659217 8.435469 7.776250 9.487702 8.669263 10.668579 9.947732 10.857613 1.774864 0.000000 11.692958 6.647274 6.593104 7.517648 10.189859 9.531728 5.040095 2.179329 1.110820 2.815651 2.184901 4.249275 2.788652 5.284243 4.256335 6.679903 7.802535 7.786891 9.157699 8.694117 7.994463 9.715383 9.093596 9.877619 3.094405 2.528824 0.000000 11.663734 6.220687 6.500333 6.738795 10.194919 9.557291 4.529913 2.179832 1.110587 2.805499 2.180716 4.254010 2.820130 5.280262 4.242864 6.688250 7.804078 7.515179 9.170271 8.224208 8.029176 9.351001 9.178177 9.765153 2.539807 3.094852 1.777154 0.000000 14.235791 8.761010 8.589451 9.414738 7.628115 7.115860 7.243921 2.180565 2.804308 1.110502 4.251022 2.179875 5.261071 2.812466 6.689178 4.247082 5.259391 10.124888 6.641579 11.026697 10.402231 12.136955 11.571610 12.369144 3.096312 2.542294 2.579899 3.113714 0.000000 14.216067 8.435325 8.506166 8.797222 7.632440 7.135205 6.899348 2.180160 2.820030 1.110349 4.252101 2.180741 5.289204 2.809245 6.685159 4.251973 5.260898 9.915115 6.651515 10.660273 10.426429 11.849460 11.638034 12.281475 2.529682 3.095326 3.156174 2.586135 1.776649 0.000000 10.275922 4.671868 4.238514 5.709197 11.538120 10.408440 3.505385 2.791543 2.180490 4.243805 1.109711 5.257543 2.174959 6.673793 2.837625 7.789943 9.164769 5.986764 10.324333 7.104658 6.132369 8.212756 7.387893 8.318213 3.091977 2.566760 2.553375 3.096357 4.452775 4.780980 0.000000 10.203186 4.033952 4.101421 4.635433 11.580650 10.480496 2.695918 2.832365 2.186431 4.265819 1.106483 5.303512 2.171860 6.705234 2.780267 7.839550 9.203026 5.604621 10.377699 6.492338 6.152347 7.744193 7.460659 8.149265 2.596823 3.172156 3.102331 2.528086 4.798794 4.446048 1.774093 0.000000 15.397339 9.339622 8.865560 9.874393 6.501670 5.321335 8.164517 2.810270 4.246589 2.179597 5.273956 1.109929 6.665908 2.179418 7.822821 2.796132 4.230288 10.939893 5.242636 11.949001 11.222247 13.170077 12.514306 13.411641 3.148190 2.572278 4.428860 4.783369 2.532577 3.095727 5.138950 5.493718 0.000000 15.375027 9.029150 8.778028 9.281943 6.511216 5.348429 7.856021 2.805817 4.254880 2.179869 5.270772 1.109855 6.685324 2.180040 7.815426 2.806243 4.236880 10.740981 5.258535 11.607241 11.239411 12.901402 12.570852 13.326397 2.586704 3.113917 4.786556 4.457626 3.095334 2.538330 5.420471 5.183511 1.775152 0.000000 9.156217 4.498468 5.101486 5.267201 12.743249 12.032845 2.684123 4.241239 2.777767 5.254065 2.185946 6.675768 1.109986 7.801198 2.184486 9.187202 10.344476 5.348065 11.698145 5.980602 5.828926 6.969610 6.837733 7.333291 4.468430 4.767104 3.054433 2.568848 5.394803 5.153944 3.095955 2.567255 7.015306 6.830251 0.000000 9.137897 4.962435 5.085031 6.130885 12.788533 12.031013 3.406025 4.265304 2.848171 5.317608 2.186640 6.704542 1.109450 7.857027 2.157477 9.215875 10.393917 5.628823 11.725495 6.534008 5.683312 7.383412 6.641298 7.412304 4.800116 4.420159 2.611590 3.219958 5.190377 5.536996 2.505794 3.092433 6.794743 7.060868 1.775632 0.000000 16.787757 11.072856 10.829118 11.581133 5.088956 4.867172 9.637190 4.248724 5.273520 2.804528 6.682050 2.179060 7.802783 1.110569 9.200364 2.182612 2.790792 12.556372 4.204375 13.451128 12.872080 14.613609 14.081574 14.888824 4.787291 4.443897 5.157395 5.442659 2.577607 3.123025 6.807462 7.052951 2.537541 3.094913 7.890124 7.767007 0.000000 16.776097 10.817608 10.761416 11.084800 5.091163 4.882705 9.384486 4.251811 5.289682 2.813399 6.687199 2.178953 7.829058 1.110426 9.202458 2.183669 2.791097 12.390140 4.212119 13.155698 12.893868 14.379853 14.139390 14.820136 4.441670 4.781614 5.478691 5.169937 3.143445 2.583882 7.028509 6.820182 3.094375 2.530921 7.737015 8.011515 1.777103 0.000000 6.822377 3.256243 3.763100 4.560154 14.887801 13.976284 2.165549 6.080369 4.761827 7.341470 3.532830 8.649406 2.196302 9.921140 1.112483 11.218233 12.479610 3.355955 13.764935 4.210873 3.446283 4.979759 4.351070 5.019814 6.272864 6.222291 4.881219 4.957907 7.416047 7.475334 3.785175 3.837876 8.743244 8.790276 2.582122 2.415223 9.972268 10.023003 0.000000 7.733665 2.847619 2.597121 4.315672 14.066703 12.935827 2.090502 5.221856 4.226293 6.653543 2.752452 7.763020 2.179110 9.162557 1.105861 10.316215 11.681330 3.629929 12.859228 4.838118 3.612690 5.807995 4.835400 5.788100 5.342881 5.120114 4.481686 4.751500 6.821327 7.000390 2.555672 2.983710 7.691039 7.845278 3.092630 2.563398 9.283175 9.418403 1.799319 0.000000 17.968842 11.822221 11.344066 12.237183 4.085666 2.833135 10.666358 5.278409 6.682944 4.251334 7.813623 2.811183 9.182081 2.184435 10.380340 1.106886 2.174367 13.472165 2.781913 14.451849 13.784679 15.697902 15.085756 15.975000 5.471842 5.148425 6.797611 7.039366 4.440493 4.788956 7.714975 7.974336 2.576188 3.139050 9.439117 9.283793 2.542279 3.100553 11.293560 10.266195 0.000000 17.957661 11.583858 11.278551 11.770105 4.088690 2.857538 10.439284 5.280311 6.695579 4.257162 7.817565 2.810168 9.204212 2.184541 10.381822 1.106902 2.175114 13.317491 2.792911 14.178197 13.804191 15.481234 15.138850 15.910864 5.172823 5.440097 7.043438 6.832110 4.789807 4.458502 7.908934 7.769633 3.121908 2.586124 9.312390 9.488314 3.099937 2.545078 11.337980 10.387347 1.767608 0.000000 19.354590 13.291391 13.152585 13.498623 2.617434 3.178890 11.926498 6.700818 7.843308 5.295778 9.215050 4.263367 10.400977 2.821396 11.760192 2.198127 1.107924 14.916749 2.133526 15.695616 15.412005 16.941352 16.677752 17.385205 6.827517 7.043959 7.969948 7.765554 5.476761 5.179646 9.459212 9.321080 4.793189 4.456796 10.331923 10.546049 3.144898 2.595835 12.595931 11.916937 3.104547 2.551275 0.000000 19.354137 13.490832 13.201620 13.899052 2.624238 3.171102 12.115508 6.689882 7.821147 5.279978 9.201562 4.256351 10.369935 2.811266 11.748329 2.197126 1.108196 15.045421 2.132046 15.932934 15.385330 17.128887 16.619921 17.433540 7.048377 6.813828 7.741554 7.935680 5.161832 5.453616 9.289025 9.482874 4.452497 4.792898 10.433607 10.350663 2.584237 3.129354 12.544715 11.802222 2.556244 3.104575 1.763263 0.000000 7.605876 2.367260 3.621540 2.779917 14.478059 13.509087 1.032293 5.860689 4.758538 7.119982 3.592772 8.315239 2.846610 9.599169 2.155683 10.824560 12.102619 3.286786 13.339584 3.697816 4.260674 4.911803 5.346088 5.599190 5.631059 6.288064 5.371160 4.597780 7.536347 7.011202 4.244864 3.177212 8.620455 8.161882 2.639700 3.792223 9.906577 9.518321 2.532050 3.009348 11.064486 10.719808 12.073640 12.369509 0.000000 5.289169 2.957884 4.400292 2.635928 17.815541 16.705650 3.835793 9.226291 8.213263 10.559429 6.903706 11.659676 6.086523 12.998811 4.829746 14.140742 15.466788 2.176316 16.635727 1.095109 3.456996 2.191954 3.941711 3.444047 8.881690 9.524380 8.787638 8.101281 11.007284 10.467585 7.286366 6.415918 11.896867 11.395096 5.998986 6.824225 13.360538 12.922713 4.655517 5.259428 14.341121 13.935783 15.437351 15.793778 3.505281 0.000000 5.285492 2.953391 2.619721 4.410106 17.027479 15.758470 3.812936 8.230188 7.297241 9.701036 5.797830 10.730788 5.070349 12.174384 3.584162 13.253703 14.663568 2.175845 15.778440 3.456769 1.094869 3.941274 2.191584 3.443215 8.227727 8.038654 7.531900 7.751334 9.883064 10.046519 5.521758 5.798467 10.581486 10.728587 5.732269 5.322288 12.318822 12.451616 3.376175 3.077906 13.137441 13.260528 14.927986 14.810308 4.490790 4.346340 0.000000 3.166858 5.029213 6.182184 5.087684 20.023285 18.981649 5.846749 11.294065 10.129267 12.609727 8.820193 13.809577 7.736838 15.126644 6.412617 16.340752 17.643313 3.414056 18.865890 2.176917 3.940542 1.093382 3.459113 2.186101 11.092638 11.538770 10.517209 10.039220 12.918309 12.535831 9.129299 8.538495 14.007731 13.651942 7.659255 8.216996 15.379987 15.064856 5.846106 6.787050 16.512039 16.220122 17.625518 17.883404 5.552719 2.527821 5.034376 0.000000 3.161408 5.026283 5.068123 6.199955 19.318267 18.147022 5.828129 10.488466 9.393489 11.892314 7.976272 13.027496 6.956576 14.416813 5.526694 15.572368 16.936256 3.413635 18.107455 3.940463 2.176656 3.458936 1.093161 2.185300 10.570581 10.337778 9.482778 9.752009 11.965448 12.179623 7.784298 8.079298 12.901071 13.094965 7.444730 7.007783 14.475406 14.656047 4.878305 5.269342 15.470277 15.637925 17.174516 17.012666 6.220107 5.034681 2.527408 4.361762 0.000000 22.449050 16.230887 15.879064 16.454562 0.995961 2.389341 15.015474 9.664221 10.965654 8.387737 12.239889 7.085899 13.534203 5.814008 14.823624 4.515983 3.274735 17.921564 1.970729 18.795617 18.337171 20.068648 19.639310 20.450043 9.760867 9.735664 11.049072 11.060523 8.499612 8.508696 12.286182 12.337488 7.193411 7.207904 13.603779 13.635992 5.978333 5.984624 15.707707 14.823477 4.684161 4.692023 3.534246 3.537158 15.271572 18.568802 17.746123 20.807500 20.069767 0.000000 C17H26INO4S 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 0 441.1556699999998 AuxInfo=1/0/N:10,8,12,9,14,11,16,13,17,22,23,20,21,15,24,18,19,1,7,5,6,3,4,2/E:(10,11)(12,13)(22,23)/CRV:10.3,11.3,12.3,13.3,15.3,16.3,17.3,21.1,22.1,23.1/rA:50ISO1O1OO1NCCCCCCCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;;;s2;;s8;s8;s9;s10;s11;s12;s7s13;s14;s16;s2;s5s6s17;s18;s18;s20;s21;s1s22s23;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s7;s20;s21;s22;s23;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6643512 0.0212016 0.0208668 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= 19900 NPrTT= 98027 LenC2= 13180 LenP2D= 39468. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 301 RedAO= T EigKep= 9.40D-04 NBF= 301 NBsUse= 301 1.00D-06 EigRej= -1.00D+00 NBFU= 301 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Defaulting to unpruned grid for atomic number 53. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 267 267 267 267 267 MxSgAt= 50 MxSgA2= 50. 1 Closed 1 1 1 -1426.12053249632 -1425.66969682019 0.450835676124 -1426.29965565658 -0.629958836388 -1424.91795221559 1.381703440991 -1426.84381517606 -1.925862960467 -1426.72182691654 0.121988259513 -1426.80356285585 -0.081735939305 -1426.98116625209 -0.177603396240 -1426.98479508009 -0.003628828000 -1426.98521737728 -0.000422297196 -1426.98527883383 -0.000061456549 -1426.98530235284 -0.000023519005 -1426.98530451812 -0.000002165281 -1426.98530489404 -0.000000375924 -1426.98530492437 -0.000000030322 -1426.98530493097 -0.000000006608 -1426.98530493199 -0.000000001012 -1426.98530493204 -0.000000000055 -1426.98530493209 -0.000000000049 -1426.98530493 19 1.412860788407e+03 -7.192017787364e+03 2.425645090686e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 294565 IEndB= 294565 NGot= 939524096 MDV= 939337074 LenX= 939337074 LenY= 939246032 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. Using compressed storage, NAtomX= 50. Will process 51 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523291 using IRadAn= 2. Defaulting to unpruned grid for atomic number 53. 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= 550000000 NMat= 153 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 153 NMatS0= 153 NMatT0= 0 NMatD0= 153 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. There are 153 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 153 vectors produced by pass 0 Test12= 1.96D-14 1.00D-09 XBig12= 5.06D+02 9.18D+00. AX will form 153 AO Fock derivatives at one time. 150 vectors produced by pass 1 Test12= 1.96D-14 1.00D-09 XBig12= 2.06D+02 3.83D+00. 150 vectors produced by pass 2 Test12= 1.96D-14 1.00D-09 XBig12= 5.57D-01 1.13D-01. 149 vectors produced by pass 3 Test12= 1.96D-14 1.00D-09 XBig12= 5.48D-04 3.27D-03. 87 vectors produced by pass 4 Test12= 1.96D-14 1.00D-09 XBig12= 1.12D-07 5.23D-05. 11 vectors produced by pass 5 Test12= 1.96D-14 1.00D-09 XBig12= 7.44D-12 3.25D-07. 3 vectors produced by pass 6 Test12= 1.96D-14 1.00D-09 XBig12= 1.45D-15 4.27D-09. InvSVY: IOpt=1 It= 1 EMax= 2.49D-14 Solved reduced A of dimension 703 with 153 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 260.95 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 391.497 -30.001 197.003 -3.832 -8.729 194.360 524.849 -53.402 382.690 -15.868 -36.980 437.996 (Enter /mnt/data/applications/G09/g09/l716.exe) PT5063.700S 2017-07-13T04:40:56.000+02:00 -88.31228 -18.80881 -18.77102 -18.77089 -18.76717 -14.03877 -10.03764 -9.98725 -9.97335 -9.95468 -9.95415 -9.95307 -9.95279 -9.94780 -9.91691 -9.90868 -9.89578 -9.89232 -9.88901 -9.88808 -9.88764 -9.88714 -9.88602 -7.90290 -5.92267 -5.92111 -5.92022 -1.01480 -0.98552 -0.93501 -0.89025 -0.84294 -0.82824 -0.74229 -0.73811 -0.72825 -0.72334 -0.70842 -0.68215 -0.66601 -0.64568 -0.62271 -0.60176 -0.59510 -0.56982 -0.56030 -0.54037 -0.52125 -0.51515 -0.51170 -0.51097 -0.46616 -0.45705 -0.44963 -0.44208 -0.44025 -0.43869 -0.42465 -0.42362 -0.42064 -0.41009 -0.40959 -0.40373 -0.39307 -0.38284 -0.37551 -0.37347 -0.36327 -0.35953 -0.35154 -0.35058 -0.34344 -0.33881 -0.33162 -0.32551 -0.31242 -0.30775 -0.30367 -0.29785 -0.29002 -0.28725 -0.27964 -0.27814 -0.27451 -0.27320 -0.27097 -0.26456 -0.26301 -0.25644 -0.24960 -0.24710 -0.24638 -0.23925 -0.23274 -0.22479 -0.09520 -0.08852 -0.08671 -0.08159 -0.05033 -0.02704 -0.01028 0.00946 0.02691 0.03412 0.03715 0.03901 0.05399 0.06531 0.07931 0.08143 0.08647 0.08679 0.09030 0.10146 0.10659 0.11719 0.12558 0.13071 0.13306 0.13532 0.13738 0.14006 0.14247 0.14938 0.15021 0.15320 0.16090 0.16200 0.17031 0.17597 0.18041 0.18210 0.18718 0.19073 0.19107 0.19389 0.19660 0.19921 0.20258 0.21530 0.22054 0.22137 0.23452 0.23552 0.24247 0.24392 0.24528 0.25643 0.25866 0.26381 0.27307 0.27677 0.28424 0.30179 0.30296 0.30504 0.30665 0.30780 0.31175 0.31932 0.32034 0.32366 0.32905 0.33556 0.34396 0.35189 0.35994 0.36286 0.36925 0.37099 0.37630 0.37849 0.37962 0.38367 0.38702 0.39168 0.40038 0.40528 0.41872 0.42670 0.43004 0.43648 0.43839 0.45139 0.45626 0.45770 0.46905 0.47559 0.48274 0.48818 0.49726 0.50307 0.50909 0.52189 0.53265 0.54017 0.55209 0.56342 0.56824 0.57675 0.58423 0.58648 0.60197 0.61306 0.61606 0.63871 0.64815 0.65193 0.65964 0.66740 0.70708 0.71080 0.73241 0.74531 0.74793 0.78194 0.79653 0.80508 0.80979 0.82934 0.84163 0.84865 0.85369 0.86337 0.87064 0.87852 0.89685 0.90295 0.91919 0.92764 0.94184 0.94284 0.94984 0.96138 0.96844 0.97483 0.97805 0.98398 1.00588 1.01194 1.01839 1.02572 1.03387 1.04316 1.05240 1.07138 1.08984 1.10661 1.12186 1.12609 1.13959 1.15139 1.16498 1.16926 1.17483 1.17834 1.19034 1.19544 1.20877 1.24295 1.28949 1.31328 1.32137 1.36517 1.39397 1.41390 1.44089 1.46902 1.54136 1.55100 1.56709 1.67850 5.05039 5.08007 5.13016 7.36418 12.82924 22.24167 22.39066 22.48299 22.48758 22.52510 22.53388 22.56648 22.59136 22.59476 22.62181 22.64672 22.64810 22.66708 22.68041 22.68923 22.69239 22.73435 31.42663 41.43508 41.44202 41.45285 41.52220 191.60857 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 I S O O O O 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 H H 0.142504 0.997406 -0.529402 -0.532859 -0.418444 -0.230418 -0.524019 -0.386305 -0.373054 -0.383500 -0.354404 -0.384555 -0.393395 -0.368952 -0.374857 -0.375893 -0.487959 -0.067922 0.170788 -0.244644 -0.214547 -0.136864 -0.149265 -0.350641 0.200350 0.195171 0.186781 0.191163 0.191295 0.193074 0.193178 0.235493 0.196672 0.198503 0.199193 0.208761 0.190197 0.191542 0.221510 0.250115 0.218279 0.218401 0.252295 0.251484 0.302542 0.292724 0.291385 0.263134 0.262932 0.375024 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 I S O O O O N C C C C C C C C C C C C C C C C C 0.142504 0.997406 -0.529402 -0.532859 -0.043420 -0.230418 -0.221478 0.009216 0.004890 0.000869 0.074267 0.010621 0.014560 0.012788 0.096767 0.060788 0.015819 -0.067922 0.170788 0.048080 0.076838 0.126270 0.113668 -0.350641 0.00000 7.71274358e-01 -2.48201268e+00 -9.63061000e-01 3.91496526e+02 -3.00011312e+01 1.97003274e+02 -3.83200963e+00 -8.72943139e+00 1.94359988e+02 -13.7372 -4.0339 -2.4182 -0.0020 -0.0010 0.0012 1.9704 5.8474 12.7234 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -10.0587 5.6008 12.5738 18.3782 25.5970 26.5106 35.8142 40.4789 57.6363 68.8853 76.7590 85.9926 99.8087 105.5560 115.3264 134.3728 139.5135 153.3101 159.9180 165.5504 173.3241 181.9303 213.5445 244.4935 257.9865 272.4881 311.0372 318.4738 331.2719 348.8902 365.4149 404.2032 405.7806 419.3290 463.0462 464.8622 483.5353 500.4254 502.1869 526.0572 588.6142 610.2304 640.8045 673.1036 699.9768 717.5223 720.0624 723.4547 735.3690 760.8692 804.5257 814.1379 833.1755 837.3837 856.5654 860.6934 880.0956 923.0601 950.9392 962.8725 974.4900 974.8551 977.2603 990.7128 996.9923 1017.0322 1027.6443 1036.8464 1042.3973 1052.0292 1060.7332 1073.5632 1080.4054 1082.2961 1087.2950 1104.4783 1109.1086 1114.6877 1142.0870 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