Gaussian 09 GINC-KIMIK2069 CBGUSER 000294316 EM64L-G09RevD.01 23-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 326.1497191999998 0 1 AuxInfo=1/0/N:22,23,20,21,16,19,14,15,12,13,9,11,10,17,18,1,2,3,4,5,6,8,7/E:(14,15)(16,17,18,19,20,21)/rA:47FFFFFFOOCCCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;s7s9;s8s9;s9;s11;s12;s13;s14;s1s2s3s10;s4s5s6s10;s15;s16;s19;s20;s21s22;s9;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s7;s8;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-24621.inp" -scrdir="/scratch/" chk=000294316.chk nprocshared=4 mem=3GB #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 000294316 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 19 19 19 19 19 19 16 16 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 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 15.9949146 15.9949146 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 1 1 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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 1 2 3 4 5 6 7 7 8 8 9 9 9 9 10 10 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 19 19 19 20 20 20 21 21 21 22 22 22 23 23 17 17 17 18 18 18 10 46 11 47 10 11 12 24 17 18 13 25 14 26 27 15 28 29 16 30 31 19 32 33 20 34 35 21 36 37 22 38 39 23 40 41 23 42 43 44 45 1.3388 1.3372 1.343 1.3375 1.3458 1.3358 1.4123 0.9903 1.4379 0.9857 1.5588 1.5621 1.544 1.1209 1.5755 1.5713 1.5346 1.1093 1.5326 1.1171 1.1076 1.5303 1.1116 1.1121 1.5345 1.1103 1.1042 1.5372 1.1078 1.1086 1.5341 1.1077 1.1135 1.5365 1.1082 1.1069 1.537 1.1083 1.1076 1.5365 1.1133 1.1059 1.5365 1.1085 1.1064 1.1066 1.1102 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 11 10 10 10 11 11 12 7 7 7 9 9 17 8 8 8 9 9 13 9 9 9 14 14 26 11 11 11 15 15 28 12 12 12 16 16 30 13 13 13 19 19 32 14 14 14 20 20 34 1 1 1 2 2 3 4 4 4 5 5 6 15 15 15 21 21 36 16 16 16 22 22 38 19 19 19 23 23 40 20 20 20 23 23 42 21 21 21 22 22 44 7 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 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 23 23 23 23 23 23 46 47 11 12 24 12 24 24 9 17 18 17 18 18 9 13 25 13 25 25 14 26 27 26 27 27 15 28 29 28 29 29 16 30 31 30 31 31 19 32 33 32 33 33 20 34 35 34 35 35 2 3 10 3 10 10 5 6 10 6 10 10 21 36 37 36 37 37 22 38 39 38 39 39 23 40 41 40 41 41 23 42 43 42 43 43 22 44 45 44 45 45 113.5799 110.4956 111.5716 111.811 107.8799 109.1253 107.4391 108.8769 105.431 107.7603 108.8781 113.7828 113.6694 107.0991 110.5935 103.5557 107.111 112.888 112.4271 109.7544 115.1028 108.6784 110.3949 108.6138 110.4351 102.873 112.6677 107.9191 110.4078 110.3899 110.6278 104.4809 114.1133 108.3607 111.3348 109.3443 108.5115 104.7487 112.4253 110.3732 109.6736 109.377 109.1278 105.6315 112.9765 109.1448 110.1963 109.3046 109.5914 105.3396 105.3402 103.4253 112.7984 103.9409 115.7911 114.2871 103.92 105.4104 114.9431 103.2507 112.8633 115.1543 113.2293 108.5559 109.9603 109.1072 110.4062 105.2519 112.8716 109.9673 109.3929 109.7324 109.2281 105.3722 113.0996 109.3021 109.7269 109.5474 109.413 105.4692 113.4453 108.5488 110.1557 108.7564 110.3039 105.2804 113.1644 109.3387 109.895 109.5403 109.2147 105.3953 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 46 46 46 47 47 47 11 11 11 12 12 12 24 24 24 10 10 10 12 12 12 24 24 24 10 10 10 11 11 11 24 24 24 7 7 7 9 9 9 18 18 18 7 7 7 9 9 9 17 17 17 8 8 8 9 9 9 25 25 25 9 9 9 26 26 26 27 27 27 11 11 11 28 28 28 29 29 29 12 12 12 30 30 30 31 31 31 13 13 13 32 32 32 33 33 33 14 14 14 34 34 34 35 35 35 15 15 15 36 36 36 37 37 37 16 16 16 38 38 38 39 39 39 19 19 19 40 40 40 41 41 41 20 20 20 42 42 42 43 43 43 7 7 7 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 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 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 20 21 21 21 21 21 21 21 21 21 22 22 22 22 22 22 22 22 22 10 10 10 11 11 11 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 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 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 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 20 21 21 21 21 21 21 21 21 21 22 22 22 22 22 22 22 22 22 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 9 17 18 9 13 25 7 17 18 7 17 18 7 17 18 8 13 25 8 13 25 8 13 25 14 26 27 14 26 27 14 26 27 1 2 3 1 2 3 1 2 3 4 5 6 4 5 6 4 5 6 15 28 29 15 28 29 15 28 29 16 30 31 16 30 31 16 30 31 19 32 33 19 32 33 19 32 33 20 34 35 20 34 35 20 34 35 21 36 37 21 36 37 21 36 37 22 38 39 22 38 39 22 38 39 23 40 41 23 40 41 23 40 41 23 42 43 23 42 43 23 42 43 22 44 45 22 44 45 22 44 45 21 44 45 21 44 45 21 44 45 178.4551 -59.6946 56.1428 51.1021 172.299 -71.7246 62.9594 -54.9097 -177.8657 -59.5675 -177.4367 59.6074 -179.2551 62.8757 -60.0802 -79.6726 164.8333 40.004 44.3811 -71.113 164.0578 162.2771 46.783 -78.0462 -103.4521 134.5115 22.3886 132.6354 10.599 -101.5239 15.6475 -106.3889 141.4882 -28.9796 -150.4348 88.794 87.5382 -33.9169 -154.6881 -145.9797 92.5651 -28.2061 168.2798 -72.77 45.4479 51.0912 170.0415 -71.7407 -75.4582 43.4921 161.71 160.5881 38.4563 -75.1663 -79.7734 158.0947 44.4721 46.4985 -75.6334 170.744 -73.3569 164.5746 49.8913 48.7143 -73.3542 171.9625 160.8231 38.7546 -75.9287 169.7314 47.3106 -68.6671 -69.5412 168.038 52.0603 45.6071 -76.8137 167.2086 -75.2803 162.8971 47.6782 46.2465 -75.5761 169.205 159.9546 38.132 -77.0869 -69.6093 169.0703 54.4163 53.3724 -67.948 177.398 168.4787 47.1583 -67.4957 169.6372 46.7398 -68.5313 -68.6302 168.4725 53.2013 46.3431 -76.5542 168.1747 93.8312 -28.4992 -143.7014 -145.1593 92.5103 -22.6919 -29.9505 -152.2809 92.5169 -77.4035 161.5855 46.7964 45.6246 -75.3864 169.8245 160.6721 39.6611 -75.128 -153.7347 83.8729 -31.3548 -31.5414 -153.9337 90.8386 83.6231 -38.7692 -153.9969 86.7315 -150.9886 -36.0268 -152.3744 -30.0945 84.8674 -37.3879 84.892 -160.1462 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 282 282 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 47 47 47 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= 17391 NPrTT= 88126 LenC2= 15395 LenP2D= 48451. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 278 RedAO= T EigKep= 1.32D-03 NBF= 278 NBsUse= 278 1.00D-06 EigRej= -1.00D+00 NBFU= 278 Using GEDIIS/GDIIS optimizer. local minimum Step number 16 out of a maximum of 282 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00079 0.00242 0.00291 0.00310 0.00377 0.00420 0.00570 0.00643 0.00702 0.00954 0.00960 0.01292 0.01317 0.01420 0.01945 0.02208 0.02894 0.03224 0.03315 0.03372 0.03593 0.03750 0.03759 0.03949 0.04202 0.04487 0.04528 0.04625 0.04696 0.04709 0.04716 0.04740 0.04746 0.04785 0.04827 0.04902 0.05295 0.05740 0.06224 0.06698 0.06741 0.07005 0.07273 0.07662 0.07868 0.08155 0.08375 0.08498 0.08565 0.08661 0.08707 0.08741 0.08757 0.08791 0.08827 0.08841 0.08881 0.08929 0.09261 0.10024 0.12331 0.12428 0.12536 0.12574 0.12628 0.12752 0.13338 0.13669 0.14331 0.15700 0.16050 0.16185 0.17106 0.19710 0.20662 0.21169 0.21546 0.21880 0.21924 0.22547 0.23262 0.23502 0.24412 0.25054 0.25659 0.25763 0.26249 0.27203 0.27650 0.28259 0.28295 0.28661 0.28774 0.28856 0.28974 0.29072 0.29141 0.29382 0.30058 0.30458 0.31521 0.31800 0.32051 0.32269 0.32415 0.32449 0.32556 0.32591 0.32739 0.32762 0.32775 0.32789 0.32820 0.32848 0.32861 0.32922 0.32961 0.33003 0.33030 0.33089 0.33203 0.33543 0.35457 0.40188 0.41898 0.44988 0.46363 0.49451 0.50425 0.51146 0.55037 0.57278 0.57451 0.58364 0.58815 RFO step: Lambda=-2.38363669D-07. 1 2 3 0.00163642 0.00000145 0.00000000 0.00000109 0.00000026 0.00000026 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 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 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1.90703 1.84871 2.01248 1.92807 1.88826 1.88551 1.89655 1.84560 1.98197 1.90681 1.90516 1.89135 1.92628 1.84732 1.87765 1.83683 1.93467 1.85226 1.96730 1.98670 1.88633 1.87401 1.94977 1.82228 1.92538 1.99878 2.01193 1.87358 1.91306 1.89306 1.91332 1.85169 2.02550 1.91921 1.87755 1.88986 1.89820 1.84513 2.01967 1.89291 1.89553 1.92341 1.88823 1.83501 2.01144 1.87578 1.91399 1.89067 1.91424 1.85040 2.02138 1.88698 1.92203 1.89672 1.89166 1.83600 3.09781 -1.08988 0.93686 0.88103 3.02061 -1.24191 1.06449 -1.01636 -3.12936 -1.11166 3.09068 0.97768 3.08441 1.00356 -1.10944 -1.35119 2.85679 0.75996 0.85552 -1.21968 2.96668 2.92976 0.85456 -1.24227 -1.85021 2.30266 0.32494 2.25743 0.12711 -1.85060 0.20253 -1.92779 2.37769 -0.54171 -2.64752 1.52490 1.52231 -0.58351 -2.69427 -2.57503 1.60234 -0.50842 -2.96686 -0.86828 1.18113 1.22830 -2.95631 -0.90691 -0.91685 1.18172 -3.05205 2.80426 0.70092 -1.29568 -1.36036 2.81948 0.82289 0.76433 -1.33901 2.94758 -1.24712 2.91547 0.90358 0.85884 -1.26175 3.00955 2.86045 0.73986 -1.27203 3.07589 0.93229 -1.08028 -1.13378 3.00581 0.99324 0.91246 -1.23113 3.03948 -1.33876 2.83100 0.81851 0.77918 -1.33425 2.93644 2.78914 0.67571 -1.33678 -1.28522 2.88682 0.88301 0.88087 -1.23028 3.04909 2.87541 0.76426 -1.23955 3.00078 0.84877 -1.15260 -1.16033 2.97084 0.96947 0.85507 -1.29694 2.98487 1.50175 -0.66931 -2.65474 -2.68092 1.43121 -0.55421 -0.66635 -2.83741 1.46036 -1.32231 2.85149 0.84754 0.84494 -1.26444 3.01479 2.84204 0.73265 -1.27130 -2.48806 1.66276 -0.33443 -0.33290 -2.46526 1.82073 1.66452 -0.46783 -2.46502 1.50549 -2.65052 -0.66397 -2.67644 -0.54926 1.43729 -0.66423 1.46296 -2.83368 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000133 0.000021 0.009401 0.001636 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.993911e-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 1 2 3 4 5 6 7 7 8 8 9 9 9 9 10 10 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 19 19 19 20 20 20 21 21 21 22 22 22 23 23 17 17 17 18 18 18 10 46 11 47 10 11 12 24 17 18 13 25 14 26 27 15 28 29 16 30 31 19 32 33 20 34 35 21 36 37 22 38 39 23 40 41 23 42 43 44 45 1.4093 1.4076 1.4122 1.4071 1.4248 1.3985 1.4535 0.9932 1.4707 0.9943 1.5737 1.5783 1.5658 1.1065 1.5964 1.5726 1.5397 1.1075 1.5535 1.1038 1.1024 1.547 1.1069 1.1017 1.551 1.1092 1.1064 1.5542 1.1104 1.1097 1.5499 1.1088 1.1055 1.5564 1.1085 1.1098 1.5549 1.11 1.1101 1.5614 1.1069 1.1082 1.5566 1.1087 1.1102 1.1082 1.1064 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-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 = -0.0001|-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 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 10 11 10 10 10 11 11 12 7 7 7 9 9 17 8 8 8 9 9 13 9 9 9 14 14 26 11 11 11 15 15 28 12 12 12 16 16 30 13 13 13 19 19 32 14 14 14 20 20 34 1 1 1 2 2 3 4 4 4 5 5 6 15 15 15 21 21 36 16 16 16 22 22 38 19 19 19 23 23 40 20 20 20 23 23 42 21 21 21 22 22 44 7 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 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 23 23 23 23 23 23 46 47 11 12 24 12 24 24 9 17 18 17 18 18 9 13 25 13 25 25 14 26 27 26 27 27 15 28 29 28 29 29 16 30 31 30 31 31 19 32 33 32 33 33 20 34 35 34 35 35 2 3 10 3 10 10 5 6 10 6 10 10 21 36 37 36 37 37 22 38 39 38 39 39 23 40 41 40 41 41 23 42 43 42 43 43 22 44 45 44 45 45 111.7119 107.585 110.392 113.5827 105.703 110.4503 107.3086 109.1045 107.6347 109.2427 107.7623 110.5296 114.372 107.19 110.6734 106.3732 109.1792 112.578 110.3309 107.5515 114.4687 107.2406 110.1237 109.7718 110.0882 104.6526 113.9532 106.3202 109.1599 109.3407 111.299 106.3797 114.3867 108.4426 109.7589 108.713 109.2663 105.924 115.3073 110.4811 108.1866 108.0329 108.6577 105.7413 113.5579 109.2572 109.1532 108.3695 110.3617 105.8466 107.586 105.2415 110.837 106.1142 112.718 113.8497 108.0702 107.3886 111.7101 104.3987 110.332 114.5114 115.2812 107.3487 109.6103 108.4631 109.6192 106.0946 116.0548 109.9604 107.5778 108.2801 108.7577 105.7181 115.7181 108.4558 108.6049 110.2042 108.191 105.1356 115.2478 107.4733 109.6673 108.3211 109.6809 106.0196 115.8251 108.111 110.1239 108.6746 108.3803 105.1943 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 46 46 46 47 47 47 11 11 11 12 12 12 24 24 24 10 10 10 12 12 12 24 24 24 10 10 10 11 11 11 24 24 24 7 7 7 9 9 9 18 18 18 7 7 7 9 9 9 17 17 17 8 8 8 9 9 9 25 25 25 9 9 9 26 26 26 27 27 27 11 11 11 28 28 28 29 29 29 12 12 12 30 30 30 31 31 31 13 13 13 32 32 32 33 33 33 14 14 14 34 34 34 35 35 35 15 15 15 36 36 36 37 37 37 16 16 16 38 38 38 39 39 39 19 19 19 40 40 40 41 41 41 20 20 20 42 42 42 43 43 7 7 7 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 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 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 20 21 21 21 21 21 21 21 21 21 22 22 22 22 22 22 22 22 10 10 10 11 11 11 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 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 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 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 20 21 21 21 21 21 21 21 21 21 22 22 22 22 22 22 22 22 22 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 9 17 18 9 13 25 7 17 18 7 17 18 7 17 18 8 13 25 8 13 25 8 13 25 14 26 27 14 26 27 14 26 27 1 2 3 1 2 3 1 2 3 4 5 6 4 5 6 4 5 6 15 28 29 15 28 29 15 28 29 16 30 31 16 30 31 16 30 31 19 32 33 19 32 33 19 32 33 20 34 35 20 34 35 20 34 35 21 36 37 21 36 37 21 36 37 22 38 39 22 38 39 22 38 39 23 40 41 23 40 41 23 40 41 23 42 43 23 42 43 23 42 43 22 44 45 22 44 45 22 44 45 21 44 45 21 44 45 21 44 177.5858 -62.3663 53.7708 50.5412 173.128 -71.0883 60.9319 -58.2979 -179.3693 -63.7485 177.0217 55.9503 176.668 57.4382 -63.6332 -77.4412 163.664 43.5078 49.011 -69.8839 169.9599 167.8324 48.9375 -71.2186 -105.9637 132.0067 18.6915 129.3873 7.3576 -105.9575 11.6643 -110.3654 136.3195 -30.9074 -151.5593 87.5045 87.3448 -33.3071 -154.2433 -147.4087 91.9394 -28.9968 -170.057 -49.8197 67.5941 70.3157 -169.447 -52.0332 -52.5828 67.6545 -174.9316 160.6275 40.1176 -74.2637 -77.9951 161.495 47.1137 43.7518 -76.7581 168.8606 -71.4485 167.0508 51.7671 49.1894 -72.3113 172.4051 163.8775 42.3768 -72.9069 176.2324 53.4023 -61.9088 -64.9642 172.2057 56.8945 52.2692 -70.5609 174.128 -76.7473 162.155 46.8438 44.6047 -76.493 168.1958 159.7718 38.6741 -76.6371 -73.6392 165.3984 50.5876 50.4844 -70.4781 174.7111 164.7558 43.7934 -71.0174 171.9164 48.616 -66.0539 -66.4894 170.2102 55.5403 48.9871 -74.3132 171.0169 86.0184 -38.375 -152.1275 -153.6266 81.98 -31.7725 -38.2036 -162.597 83.6505 -75.7868 163.3625 48.5438 48.3858 -72.4648 172.7165 162.81 41.9593 -72.8593 -142.5588 95.2636 -19.163 -19.0768 -141.2544 104.319 95.3665 -26.8111 -141.2377 86.3426 -151.7793 -37.9611 -153.2693 -31.3913 82.427 -37.9809 83.8971 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 326.1497191999998 AuxInfo=1/0/N:22,23,20,21,16,19,14,15,12,13,9,11,10,17,18,1,2,3,4,5,6,8,7/E:(14,15)(16,17,18,19,20,21)/rA:47FFFFFFOOCCCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;s7s9;s8s9;s9;s11;s12;s13;s14;s1s2s3s10;s4s5s6s10;s15;s16;s19;s20;s21s22;s9;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s7;s8;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.127857 0.000000 2.104990 2.111162 0.000000 4.396641 3.315545 3.201850 0.000000 3.777278 3.642919 2.243658 2.113262 0.000000 4.705924 4.548176 3.910044 2.126648 2.102251 0.000000 2.608460 3.574080 3.128121 3.626320 2.974912 2.778508 0.000000 3.634929 4.358183 5.133473 5.344088 5.544034 4.919360 2.838242 0.000000 3.289511 2.897452 3.779990 2.992960 3.802806 3.172215 2.365588 2.467344 0.000000 2.430913 2.470537 2.454865 2.455674 2.433766 2.457158 1.412323 3.191906 1.558783 0.000000 3.130172 3.194073 4.405153 4.453759 5.006474 4.597357 2.908647 1.437855 1.562137 2.580818 0.000000 4.615057 4.405805 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-31.9222 -41.6160 -14.4993 5.7328 3.7101 -6127.8893 -2174.3751 -1004.4623 44.0772 120.3038 34.7808 -27.2260 45.8512 -14.0713 -1426.3560 -1155.3548 -542.8676 -13.2226 -3.2978 4.4968 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 326.1497191999998 AuxInfo=1/0/N:22,23,20,21,16,19,14,15,12,13,9,11,10,17,18,1,2,3,4,5,6,8,7/E:(14,15)(16,17,18,19,20,21)/rA:47FFFFFFOOCCCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;s7s9;s8s9;s9;s11;s12;s13;s14;s1s2s3s10;s4s5s6s10;s15;s16;s19;s20;s21s22;s9;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s7;s8;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.272929 0.000000 2.242051 2.253635 0.000000 4.250841 3.042535 2.846040 0.000000 3.960728 4.032091 2.573316 2.292088 0.000000 4.902172 4.503424 4.119067 2.260966 2.230852 0.000000 2.675039 3.682578 3.224952 3.691037 2.760451 2.988780 0.000000 3.576885 4.376745 5.194898 5.487155 5.430701 4.901679 2.836145 0.000000 3.278316 2.811689 3.829270 3.165912 3.871398 3.046672 2.444381 2.508589 0.000000 2.476941 2.503064 2.523032 2.467850 2.461740 2.500764 1.453457 3.191752 1.573716 0.000000 3.052172 3.149988 4.450934 4.570828 5.043904 4.526302 2.947907 1.470688 1.578329 2.588175 0.000000 4.680680 4.327165 5.095912 3.820622 4.386504 2.805235 3.031763 2.896813 1.565783 2.626765 2.582583 0.000000 4.370566 4.002427 5.728403 5.522709 6.390071 5.573295 4.446359 2.410455 2.593824 3.950789 1.539712 3.180983 0.000000 5.846007 4.951921 5.850418 3.849352 4.963935 2.999138 4.351846 4.363249 2.623022 3.641499 3.802879 1.553543 3.996214 0.000000 4.685246 3.707442 5.808614 5.604327 6.872172 6.210119 5.371554 3.797689 3.310505 4.541028 2.588075 4.174668 1.547028 4.622376 0.000000 6.476663 5.278235 6.661769 4.748338 6.228739 4.432177 5.477619 4.849755 3.290181 4.620464 4.078025 2.609391 3.682612 1.551013 3.982356 0.000000 1.409328 1.407579 1.412159 2.861984 3.001732 3.834018 2.488048 3.894312 2.605204 1.596388 3.049654 4.024513 4.328049 4.932522 4.510671 5.625815 0.000000 3.727309 3.295412 2.731146 1.407122 1.424765 1.398495 2.445468 4.610972 2.644294 1.572628 4.020744 3.150668 5.216947 3.627742 5.669715 4.821815 2.550595 0.000000 6.223395 5.142355 7.305775 6.868957 8.309173 7.442875 6.839183 5.014310 4.669083 6.013467 3.993181 5.233280 2.620016 5.393382 1.554205 4.353592 6.040656 7.040149 0.000000 7.419114 6.487380 7.922087 6.198192 7.451457 5.574330 6.299084 5.090945 4.251154 5.700183 4.638485 3.317483 3.925881 2.594107 4.452607 1.549896 6.771940 6.082419 4.470216 0.000000 7.177923 5.886815 7.978690 6.972857 8.597948 7.378132 7.342203 5.666213 4.981864 6.449160 4.693059 5.154026 3.335133 4.896963 2.627529 3.552872 6.755324 7.226228 1.556374 3.480087 0.000000 8.248376 7.168783 8.883178 7.289502 8.731313 6.973488 7.510451 5.958319 5.298493 6.827937 5.397829 4.659108 4.297857 4.005381 4.467673 2.633764 7.680550 7.328750 3.942831 1.554852 2.641724 0.000000 7.735194 6.744757 8.659113 7.516845 8.926830 7.452344 7.436157 5.509372 5.198853 6.764080 4.884974 4.944840 3.504151 4.691447 3.475045 3.371322 7.368219 7.545078 2.639965 2.627801 1.561417 1.556623 0.000000 3.661445 2.428781 3.882100 2.853349 4.192872 3.362737 3.369233 3.426425 1.106522 2.154894 2.180531 2.193213 2.721690 2.609399 2.907667 2.916960 2.752306 2.862274 4.190382 4.122481 4.414795 5.002093 4.896258 0.000000 2.248966 2.573895 3.933781 4.668730 5.073597 5.018609 3.117707 2.111793 2.220886 2.709200 1.107500 3.540125 2.150753 4.704498 2.686251 4.950335 2.550150 4.222293 4.192403 5.623935 5.159150 6.264878 5.598125 2.596699 0.000000 5.082231 4.938967 5.882211 4.877722 5.349000 3.852641 3.549433 2.464137 2.166725 3.404410 2.486181 1.103849 2.754883 2.189104 4.008956 2.783485 4.683114 4.178194 4.911864 2.964941 4.847823 4.214598 4.386631 2.838554 3.577829 0.000000 4.814559 4.816332 5.102856 3.916940 3.932839 2.328156 2.618274 3.152720 2.203319 2.636691 3.214444 1.102374 4.081705 2.192066 5.170058 3.534899 4.203978 2.934309 6.292936 4.154029 6.248162 5.589520 5.961860 3.008854 4.082361 1.746235 0.000000 4.763117 4.784165 6.422637 6.515233 7.173454 6.454774 4.955923 2.441048 3.496325 4.717424 2.133971 3.991863 1.106918 4.931251 2.180097 4.615278 5.013402 6.096390 2.910169 4.579464 3.814181 4.795052 3.801752 3.777612 2.550044 3.356525 4.770021 0.000000 5.173337 4.677992 6.312188 5.635784 6.583128 5.399762 4.734642 2.764202 2.725635 4.253555 2.167472 2.746634 1.101703 3.330488 2.201185 2.876476 4.946975 5.317502 2.843064 2.874143 3.020270 3.344314 2.794829 2.853691 3.057918 2.140424 3.716385 1.768280 0.000000 6.719403 5.992631 6.692763 4.601046 5.455127 3.297977 4.899409 4.953724 3.546642 4.424897 4.657387 2.175770 4.841533 1.109161 5.602290 2.177093 5.842328 4.251156 6.268152 2.716452 5.635123 4.239039 5.176084 3.688379 5.624578 2.590463 2.404553 5.671091 4.051044 0.000000 5.764406 4.644833 5.355436 2.994530 4.360759 2.431204 4.379747 4.970759 2.813360 3.459080 4.246206 2.190855 4.621978 1.106424 5.021044 2.182266 4.651741 3.036664 5.884194 3.510422 5.429116 4.800746 5.473898 2.575471 4.974553 3.098741 2.615533 5.639453 4.134429 1.768560 0.000000 4.569379 3.111765 5.264760 4.750624 6.275097 5.601598 5.199906 4.201937 2.981692 4.127013 2.806014 3.925156 2.197365 4.135527 1.110401 3.524570 4.079697 5.028966 2.171872 4.347110 2.787721 4.501502 3.806379 2.249792 2.900384 4.041233 4.934656 3.102519 2.623090 5.192344 4.324658 0.000000 4.276685 3.492650 5.590325 5.908386 7.026885 6.706766 5.494698 4.001327 3.775815 4.725187 2.835007 4.892408 2.167144 5.513121 1.109749 5.020947 4.343888 5.967784 2.179601 5.543431 3.544884 5.556180 4.470409 3.445778 2.489424 4.769867 5.791177 2.471256 3.094947 6.522446 5.821660 1.770069 0.000000 7.221409 5.772838 7.133552 4.925629 6.638162 4.811634 6.289260 5.912166 4.129816 5.308290 5.048966 3.530127 4.646796 2.183937 4.687330 1.108836 6.235054 5.249670 4.900692 2.171381 3.896416 2.924714 3.869831 3.568872 5.834138 3.847332 4.356440 5.607935 3.900584 2.617299 2.384552 4.067189 5.711477 0.000000 5.833196 4.498068 6.146621 4.547093 6.146535 4.662296 5.283556 4.490474 2.888135 4.296585 3.471654 2.756838 2.934060 2.180120 2.955108 1.105505 5.040229 4.725908 3.398437 2.194692 2.810650 2.824275 3.039481 2.295897 4.207154 2.917862 3.819600 3.938924 2.347274 3.081056 2.621111 2.433614 3.983284 1.766667 0.000000 6.559535 5.304954 7.542702 7.238784 8.794632 8.096732 7.510972 5.867750 5.376420 6.585085 4.743017 6.109358 3.524476 6.209489 2.161441 5.150269 6.376944 7.568029 1.108514 5.409377 2.178041 4.789689 3.523786 4.765507 4.730533 5.899107 7.167987 3.798253 3.886122 7.138851 6.562767 2.540451 2.373929 5.547554 4.137509 0.000000 6.620389 5.868859 7.963008 7.716869 8.970251 8.109418 7.219495 5.035378 5.223541 6.581679 4.279215 5.701707 2.808926 6.023649 2.192052 5.031493 6.639021 7.738123 1.109826 4.862448 2.194073 4.241284 2.748600 4.940665 4.488494 5.187355 6.710436 2.663506 3.047576 6.814354 6.643942 3.092077 2.586420 5.683813 4.182580 1.772747 0.000000 7.018492 6.419274 7.772579 6.351810 7.314287 5.525966 5.798031 4.289961 3.961824 5.422118 4.104945 2.956973 3.438201 2.764873 4.311494 2.192887 6.546596 6.007249 4.475273 1.109969 3.789237 2.175376 2.776945 4.102109 5.156205 2.276229 3.721043 3.922884 2.341781 2.859201 3.830618 4.421058 5.336291 3.090323 2.632495 5.520484 4.673466 0.000000 8.225504 7.323337 8.580584 6.631877 7.805843 5.757266 6.830763 5.850887 4.978571 6.307199 5.530187 3.806766 4.961064 2.862707 5.547018 2.161841 7.511458 6.486101 5.561702 1.110053 4.481935 2.181699 3.542470 4.908468 6.553157 3.530988 4.436774 5.591371 3.896777 2.552763 3.720134 5.382449 6.633550 2.441384 3.084249 6.479013 5.937389 1.769697 0.000000 6.884232 5.357951 7.391539 6.120975 7.899388 6.642490 6.955438 5.689185 4.521103 5.921803 4.573621 4.699263 3.467993 4.225557 2.715048 2.860382 6.262347 6.508613 2.176768 3.202290 1.106911 2.676765 2.203884 3.791730 5.052592 4.618600 5.795015 4.213899 3.116004 5.022985 4.597361 2.422842 3.688795 3.028397 2.068143 2.645347 3.079925 3.728350 4.154182 0.000000 8.116009 6.710129 8.859975 7.826275 9.566221 8.357790 8.413778 6.744537 6.038669 7.470384 5.754828 6.224652 4.383949 5.850302 3.508764 4.420656 7.685157 8.193645 2.179661 4.286731 1.108191 3.167380 2.178644 5.396209 6.142423 5.936674 7.320328 4.774711 4.116810 6.549860 6.319196 3.628105 4.271968 4.560221 3.744849 2.333035 2.676421 4.709721 5.181839 1.758953 0.000000 9.148345 8.200272 9.859987 8.253362 9.584342 7.738069 8.260856 6.575352 6.177825 7.704077 6.208317 5.377378 5.096629 4.754216 5.405610 3.532173 8.638355 8.205115 4.787337 2.163808 3.522713 1.108721 2.176547 5.993163 7.123573 4.806885 6.207454 5.434685 4.099641 4.772910 5.620814 5.546254 6.468586 3.790788 3.873120 5.645097 4.892699 2.560647 2.368283 3.724038 3.891309 0.000000 8.711912 7.374681 9.130092 7.341969 8.999630 7.237178 8.077483 6.770783 5.768803 7.238133 6.037943 5.217591 4.976740 4.308771 4.861657 2.812910 8.014770 7.579584 4.242469 2.193621 2.750960 1.110179 2.195354 5.284134 6.830105 4.969683 6.165966 5.588912 4.117195 4.572420 4.902408 4.697548 5.939898 2.675944 2.992582 4.896767 4.722587 3.093977 2.602552 2.526434 3.001546 1.772322 0.000000 8.678625 7.732209 9.696178 8.615620 10.023994 8.547624 8.455709 6.360307 6.265417 7.830226 5.828674 6.001517 4.375770 5.753773 4.280009 4.416634 8.389213 8.647674 3.163782 3.508631 2.177576 2.180777 1.108172 5.979162 6.494184 5.367437 6.991573 4.467310 3.746462 6.161149 6.552276 4.721919 5.166283 4.823859 4.131605 3.892199 2.995658 3.622881 4.266534 3.021756 2.304192 2.330436 2.680351 0.000000 7.157346 6.474092 8.291572 7.389137 8.553673 7.155190 6.788103 4.617716 4.731736 6.291665 4.196836 4.472154 2.811029 4.549788 3.192257 3.504280 6.940453 7.226918 2.672923 2.711087 2.202472 2.175622 1.106402 4.647733 4.960115 3.741808 5.431158 2.919887 2.079155 5.028175 5.437747 3.742429 4.130562 4.263267 3.164871 3.722147 2.524279 2.405096 3.675188 2.845137 3.021321 2.645658 3.079240 1.759223 0.000000 2.833091 4.065693 3.010587 3.868706 2.362383 3.237934 0.993193 3.726474 3.338433 2.041331 3.866231 3.925801 5.388122 5.142253 6.233180 6.343965 2.709502 2.598819 7.733004 7.227043 8.270487 8.466355 8.413465 4.155756 3.867866 4.503677 3.386492 5.872642 5.719264 5.634810 5.031434 6.012259 6.266630 7.089312 6.166968 8.347256 8.131523 6.753496 7.711324 7.845528 9.328456 9.222724 8.999894 9.438980 7.777913 0.000000 3.208717 4.346031 4.715784 5.193146 4.759456 4.462842 2.034089 0.994314 2.592487 2.772979 2.008776 2.998253 3.274701 4.544987 4.554550 5.304978 3.559785 4.142273 5.874891 5.690103 6.505854 6.707342 6.385439 3.634931 2.430603 2.828287 2.931246 3.406527 3.609460 5.075836 5.016071 4.803733 4.686153 6.323984 5.027738 6.679425 5.971423 4.924907 6.352250 6.418404 7.594150 7.334435 7.479089 7.278232 5.532490 2.843932 0.000000 0.3940345 0.1654487 0.1427870 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= 267 267 267 269 269 MxSgAt= 47 MxSgA2= 47. 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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= 17391 NPrTT= 88126 LenC2= 15301 LenP2D= 48011. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 278 RedAO= T EigKep= 1.42D-03 NBF= 278 NBsUse= 278 1.00D-06 EigRej= -1.00D+00 NBFU= 278 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= 266 267 268 269 270 MxSgAt= 47 MxSgA2= 47. 1 Closed 1 0 1 -1333.37911018787 -1332.84106783749 0.538042350376 -1333.68861573471 -0.847547897215 -1333.93319355578 -0.244577821075 -1333.93884314129 -0.005649585506 -1333.94312619091 -0.004283049625 -1333.94336422700 -0.000238036089 -1333.94339677113 -0.000032544130 -1333.94340003822 -0.000003267091 -1333.94374862091 -0.000348582693 -1333.94375065030 -0.000002029388 -1333.94375041110 0.000000239207 -1333.94375084994 -0.000000438843 -1333.94375085340 -0.000000003457 -1333.94375085363 -0.000000000236 -1333.94375085362 0.000000000013 -1333.94375085 16 1.329489704059e+03 -7.992445649263e+03 2.902295915366e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 253832 IEndB= 253832 NGot= 402653184 MDV= 402493555 LenX= 402493555 LenY= 402415830 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 1.85870274e-01 -2.64647186e-01 -1.65981548e-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 9 9 9 9 9 9 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.001402296 0.045304980 -0.055156182 0.050812046 0.012391624 0.048779976 -0.059197433 -0.009869093 0.023797911 0.039921538 0.000238895 0.060016421 -0.068343520 0.002694877 -0.000885104 0.017090400 -0.047920050 -0.049051130 -0.012775877 -0.001605007 -0.027417900 0.000755745 0.000562137 -0.025483310 0.006253733 0.003145214 0.016461239 0.006456989 -0.001805919 0.013477432 0.001705559 0.006305209 -0.000616881 0.003655268 -0.005318261 -0.014592375 0.000500023 -0.001849249 0.000548061 -0.004412537 -0.010541782 0.003906099 0.000798270 0.006442328 0.001185924 -0.003463209 0.000678709 0.003795012 0.013883183 -0.023435286 -0.007894663 0.012131236 0.024875294 -0.010409515 0.000826355 0.008737107 0.011270825 0.001594329 -0.003983465 -0.000250848 -0.000026276 0.000029252 0.005553210 0.010578940 -0.004716561 -0.008673689 0.005053685 0.000145784 -0.003015788 -0.005258569 0.001020534 -0.006766114 0.001756942 -0.000902785 0.007242537 -0.006315428 -0.000457766 0.005821057 0.000183027 0.000484012 0.002953300 -0.003852478 -0.000212379 0.002693888 -0.008461711 0.003909606 0.001420614 0.001815348 0.000525642 0.000114682 -0.003232665 0.000730843 0.000295857 0.000920115 -0.000938208 0.001950886 -0.001281166 0.000193315 -0.001137705 0.001475061 -0.000504476 0.000170501 -0.004357462 -0.007443393 -0.004135265 -0.001092716 0.000709612 0.000377055 0.000582771 -0.000156511 -0.001851530 0.001653420 0.001032814 -0.000308818 -0.001722117 -0.001901743 0.000878286 0.006264414 0.006973520 0.000802710 0.001682061 -0.001107122 0.000155026 0.000042515 -0.000485851 -0.000814956 -0.000576696 -0.000296815 0.002199778 0.000824414 0.001660950 0.000846823 0.003745822 -0.002027192 0.001708922 -0.001464441 0.000271375 -0.000467477 -0.005726609 -0.001584720 0.000505221 0.068343520 0.015682538 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1333.99201567148 -1333.99207874409 -0.000063072606 -1333.99207849057 0.000000253519 -1333.99207919440 -0.000000703833 -1333.99207921971 -0.000000025304 -1333.99207922400 -0.000000004295 -1333.99207922419 -0.000000000191 -1333.99207922411 0.000000000088 -1333.99207922 8 1.327801024818e+03 -7.910264805692e+03 2.862365579315e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 253832 IEndB= 253832 NGot= 402653184 MDV= 402493555 LenX= 402493555 LenY= 402415830 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -24.339156 -24.337191 -24.335977 -24.334972 -24.334517 -24.332840 -18.836519 -18.749391 -10.186433 -10.184686 -10.059373 -9.957954 -9.944434 -9.899887 -9.894765 -9.894497 -9.890972 -9.890433 -9.890234 -9.889487 -9.888842 -9.887160 -9.886049 -1.228662 -1.222219 -1.151016 -1.147361 -1.145761 -1.141052 -1.012352 -0.921693 -0.789868 -0.740708 -0.722306 -0.718313 -0.677889 -0.675337 -0.670125 -0.629762 -0.606339 -0.603375 -0.572527 -0.567653 -0.561730 -0.547293 -0.545289 -0.542355 -0.536810 -0.530872 -0.508231 -0.506122 -0.501622 -0.449785 -0.447590 -0.430628 -0.428365 -0.423865 -0.420883 -0.419738 -0.419285 -0.411367 -0.404218 -0.399765 -0.395719 -0.392595 -0.389379 -0.383697 -0.381621 -0.380258 -0.378470 -0.373690 -0.370690 -0.363747 -0.358499 -0.354291 -0.338997 -0.336408 -0.328152 -0.322705 -0.311343 -0.306391 -0.303816 -0.295122 -0.290728 -0.289105 -0.282754 -0.278394 -0.268977 -0.266703 -0.255964 -0.252140 -0.216043 -0.047386 -0.024526 -0.001268 0.008445 0.018553 0.034210 0.035741 0.060188 0.068536 0.078718 0.088576 0.089746 0.094445 0.100362 0.109986 0.113332 0.122143 0.123786 0.126363 0.128310 0.130655 0.140486 0.142269 0.146448 0.152820 0.154839 0.161090 0.163516 0.170637 0.175339 0.182364 0.187344 0.188610 0.194321 0.198159 0.203601 0.216788 0.223766 0.229411 0.234766 0.238288 0.240891 0.245845 0.247562 0.255273 0.259652 0.267546 0.273827 0.277961 0.290325 0.302662 0.308628 0.310300 0.314848 0.324694 0.330329 0.332532 0.337479 0.340935 0.352974 0.362091 0.367782 0.377039 0.384126 0.397785 0.405401 0.421308 0.423153 0.423440 0.438200 0.443644 0.447760 0.453102 0.458023 0.463897 0.469070 0.473541 0.482495 0.496091 0.504773 0.521991 0.527807 0.537200 0.537809 0.568503 0.588428 0.600007 0.610944 0.623302 0.659905 0.669022 0.682953 0.692324 0.697767 0.721096 0.730968 0.741648 0.754113 0.774530 0.792324 0.804818 0.817830 0.840344 0.846550 0.855561 0.873233 0.885874 0.896400 0.901721 0.921874 0.932901 0.944406 0.956162 0.969279 0.974468 0.987669 1.009227 1.011962 1.018339 1.021464 1.026298 1.037037 1.045973 1.060155 1.069896 1.074582 1.090378 1.094633 1.101897 1.122706 1.124957 1.133630 1.141248 1.142314 1.153578 1.159685 1.176651 1.194115 1.203761 1.210240 1.236192 1.240327 1.258646 1.281452 1.285349 1.311134 1.329150 1.354726 1.393881 1.397676 1.430303 1.475752 1.494153 1.504303 1.541917 1.744782 1.782122 1.838799 1.881187 1.887534 1.930289 2.122374 2.214622 22.238579 22.343407 22.478710 22.504587 22.520591 22.565084 22.598668 22.611236 22.663254 22.672282 22.680833 22.686400 22.688062 22.710652 22.720274 41.495268 41.553274 52.898574 52.917711 52.928186 52.946607 53.008308 53.054148 37.166213 37.165741 37.166198 37.166185 37.166395 37.166057 29.116925 29.117760 15.964196 15.964552 15.958800 15.959469 15.957041 15.957126 15.958481 15.957880 15.958651 15.955745 15.957792 15.958530 15.958623 15.958539 15.958400 3.244583 3.324828 3.852585 3.850540 3.864008 3.909024 2.537178 2.496210 1.860886 1.463843 1.366443 1.516369 2.326914 1.747384 1.776794 2.090876 1.491062 1.991411 2.031003 1.855676 2.075234 2.603095 2.273002 2.130580 2.133461 2.496603 1.360312 1.315376 1.265845 1.344329 1.836359 2.673661 2.656923 1.687769 1.461478 2.754876 2.766218 2.826235 2.449633 2.212177 2.092470 3.020932 1.951536 2.646215 2.053846 1.914822 2.798870 3.275357 2.767748 1.890402 1.775776 1.394889 1.420878 1.254539 1.429844 1.257893 1.200452 1.432406 2.140533 1.430824 1.280055 1.315340 1.333538 1.262576 1.250799 1.843117 1.320677 1.389740 2.218356 2.803312 3.092426 3.453089 3.570225 3.591457 2.610683 3.569170 1.206358 1.683705 1.170135 1.369201 1.282679 1.266330 1.346500 1.376429 1.258743 1.881329 1.267196 1.923569 1.345127 1.663524 2.093324 1.618686 1.879010 1.659619 1.430072 1.471191 1.553005 1.556719 1.496802 1.717838 1.516506 1.436103 1.549778 1.315671 1.530045 1.353614 1.567905 1.372747 1.631899 1.539905 1.570355 1.277793 1.577361 1.650468 1.653730 1.621106 1.610145 1.324147 1.373943 1.523147 1.403761 1.383972 1.400352 1.706929 1.662089 1.724000 1.766334 1.659861 1.788379 1.635705 1.933377 2.031290 1.837633 1.896703 2.187845 2.248974 2.181578 2.099937 1.957391 2.311867 1.875017 2.142596 2.055586 2.491687 2.297528 2.289821 2.269374 2.286196 2.268333 2.224250 2.017386 2.050653 2.052593 1.760212 2.004650 2.131419 2.231776 2.524731 1.923062 2.279948 2.323389 2.593777 2.472641 2.386193 2.563612 2.745915 2.683818 3.072960 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-0.00439 -0.00774 -0.01818 -0.01776 0.01073 -0.02633 0.03947 -0.03090 0.01587 0.00354 -0.00809 -0.00346 0.00181 0.00972 1 F 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 F 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 F 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 F 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 F 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 F 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 O 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 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 46 H 1S 2S 47 H 1S 2S 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 1 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 O 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 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S 1.13104 0.86120 1.03288 0.90950 1.40461 1.19114 1.31209 0.49141 0.36570 0.43722 1.13103 0.86121 1.03251 0.91060 1.29131 1.39301 1.22437 0.42516 0.48056 0.38538 1.13104 0.86120 1.03339 0.90816 1.14389 1.41544 1.34924 0.34692 0.48974 0.45892 1.13104 0.86120 1.03306 0.91020 1.39835 1.41492 1.09406 0.48971 0.49207 0.31307 1.13104 0.86121 1.03115 0.91407 1.09090 1.41757 1.39816 0.32083 0.49467 0.49704 1.13103 0.86120 1.03268 0.91212 1.39095 1.15876 1.36208 0.47263 0.34256 0.46540 1.13231 0.85944 0.93817 0.94254 1.05991 1.35252 1.03565 0.28121 0.52869 0.32835 1.13234 0.85945 0.94273 0.92575 1.10702 1.33287 1.00135 0.32380 0.51777 0.30636 1.17435 0.81394 0.72072 0.63297 0.78273 0.89403 0.93300 -0.05960 0.03140 0.19572 1.17451 0.81376 0.74010 0.59943 0.93629 0.82817 0.73196 0.12971 0.05108 -0.00124 1.17447 0.81392 0.73681 0.59973 0.92172 0.89476 0.71471 0.14048 0.12744 -0.00569 1.17426 0.81418 0.71841 0.68056 0.92354 0.85381 0.88890 0.19113 0.08376 0.14653 1.17426 0.81409 0.72187 0.64675 0.85667 0.93067 0.88683 0.08744 0.19540 0.10767 1.17430 0.81418 0.72195 0.65040 0.87985 0.88199 0.89129 0.08778 0.15161 0.15887 1.17431 0.81424 0.72330 0.62430 0.87037 0.91006 0.86920 0.10970 0.18943 0.12228 1.17430 0.81419 0.72255 0.63421 0.85645 0.91607 0.88306 0.04877 0.17529 0.15230 1.17491 0.81368 0.81593 0.31150 0.70699 0.82091 0.74128 0.08267 0.09080 0.09491 1.17490 0.81367 0.81420 0.32556 0.72434 0.82997 0.72097 0.07658 0.08191 0.09277 1.17432 0.81423 0.72281 0.64474 0.85497 0.87428 0.91599 0.08603 0.13124 0.17244 1.17432 0.81424 0.72481 0.62158 0.85604 0.90881 0.88112 0.06358 0.19254 0.16648 1.17432 0.81423 0.72413 0.63654 0.90351 0.87121 0.87125 0.15889 0.09637 0.15698 1.17432 0.81423 0.72278 0.64405 0.87464 0.85905 0.91118 0.13447 0.08397 0.17151 1.17432 0.81423 0.72401 0.63827 0.91316 0.85753 0.87599 0.18217 0.08185 0.15023 0.51073 0.24650 0.52089 0.26314 0.51178 0.23228 0.51408 0.24446 0.50947 0.25576 0.51832 0.26235 0.51314 0.29006 0.51624 0.26794 0.51555 0.29379 0.51413 0.28443 0.51431 0.28190 0.51915 0.28298 0.51503 0.28718 0.51303 0.28682 0.51513 0.28813 0.51474 0.28626 0.51681 0.27973 0.51623 0.27594 0.51508 0.28883 0.51307 0.29154 0.51627 0.27587 0.51724 0.27011 0.47230 0.13814 0.47696 0.15722 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 F F F F F F O O 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 -0.136786 -0.135142 -0.137937 -0.137672 -0.156650 -0.129412 -0.458784 -0.449443 -0.119249 -0.003759 -0.118346 -0.475081 -0.421648 -0.412233 -0.407197 -0.377181 0.346416 0.345127 -0.391061 -0.403540 -0.407434 -0.390206 -0.411739 0.242771 0.215977 0.255933 0.241457 0.234778 0.219332 0.196806 0.215814 0.190665 0.201443 0.203785 0.197869 0.197782 0.200156 0.196736 0.199001 0.203457 0.207824 0.196088 0.195394 0.207859 0.212650 0.389556 0.365825 0.00000 2.30254891e-01 -2.95928230e-01 -1.19519560e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.5852 -0.7522 -0.0304 0.9535 -133.5002 -141.3967 -143.8717 -1.2421 9.8281 3.0560 6.0894 -1.8072 -4.2822 -1.2421 9.8281 3.0560 -73.8755 -18.2697 20.6167 -9.8926 1.8210 -30.3115 -37.5408 -15.9445 8.5927 5.9566 -6350.3486 -2186.3075 -1063.0258 11.2556 83.1005 21.0443 -41.1843 9.5901 -29.3571 -1463.8743 -1203.9448 -549.7290 -23.0786 -14.6579 -0.3003 0 -1333.9920792 5.435E-9 2.684E-5 4.5272855,-1.3435849,-3.1837006,-0.9234572,7.3069736,2.2720981 C01 [X(C15H24F6O2)] 0.2302549 -0.2959282 -0.011952 @ 0.000011933 -0.000044692 0.000034844 -0.000015387 -0.000012915 -0.000037596 -0.000059942 -0.000048892 -0.000004281 0.000021299 -0.000050323 -0.000004940 0.000110383 0.000073732 0.000006014 0.000048903 -0.000044935 0.000023113 -0.000020708 0.000031163 -0.000045007 0.000020289 0.000013439 0.000025899 0.000032387 -0.000016196 -0.000016011 0.000024305 0.000001523 0.000031442 -0.000007682 0.000035683 -0.000019448 -0.000019525 0.000025235 0.000036056 0.000021007 -0.000025123 -0.000078724 0.000015410 0.000004771 -0.000007782 -0.000027195 0.000013711 0.000060748 0.000006392 -0.000022079 -0.000000036 0.000057525 0.000019312 -0.000046606 -0.000133474 0.000036450 0.000008948 0.000044231 0.000013884 -0.000007847 -0.000001836 -0.000001315 0.000008905 -0.000029179 -0.000014596 0.000030308 0.000010523 -0.000006749 0.000009200 0.000009829 0.000033532 -0.000028407 -0.000005128 0.000011332 0.000017220 -0.000011531 0.000005615 0.000009635 -0.000006668 -0.000001600 -0.000018380 -0.000013381 -0.000037669 0.000007249 -0.000002092 0.000011174 0.000012165 -0.000006567 0.000024962 0.000028538 -0.000002810 0.000011982 -0.000013091 -0.000007932 0.000001705 -0.000004705 -0.000002858 -0.000019962 -0.000009276 -0.000006774 -0.000009350 -0.000005735 0.000005972 -0.000000574 -0.000000729 0.000007049 0.000009889 0.000020940 -0.000007086 0.000000378 -0.000004104 -0.000007752 0.000003832 0.000002435 0.000002049 0.000007499 -0.000008574 -0.000002090 0.000001168 0.000004029 -0.000020013 -0.000009161 -0.000006708 0.000001134 -0.000003504 -0.000008498 -0.000002926 -0.000006208 -0.000004810 -0.000000664 0.000004535 -0.000004211 -0.000009059 0.000004319 0.000006274 0.000004484 0.000002596 0.000008978 -0.000009166 -0.000011823 0.000009893 -0.000015680 -0.000015756 -0.000017330 326.1497191999998 AuxInfo=1/0/N:22,23,20,21,16,19,14,15,12,13,9,11,10,17,18,1,2,3,4,5,6,8,7/E:(14,15)(16,17,18,19,20,21)/rA:47FFFFFFOOCCCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;s7s9;s8s9;s9;s11;s12;s13;s14;s1s2s3s10;s4s5s6s10;s15;s16;s19;s20;s21s22;s9;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s7;s8;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2069 CBGUSER 000294316 EM64L-G09RevD.01 23-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 135 C1[X(C15H24F6O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 326.1497191999998 0 1 AuxInfo=1/0/N:22,23,20,21,16,19,14,15,12,13,9,11,10,17,18,1,2,3,4,5,6,8,7/E:(14,15)(16,17,18,19,20,21)/rA:47FFFFFFOOCCCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;s7s9;s8s9;s9;s11;s12;s13;s14;s1s2s3s10;s4s5s6s10;s15;s16;s19;s20;s21s22;s9;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s7;s8;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-25604.inp" -scrdir="/scratch/" chk=000294316-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000294316 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 19 19 19 19 19 19 16 16 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 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 15.9949146 15.9949146 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 1 1 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000329 0.000082 0.012586 0.004774 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -6.183283e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2386.1061217103 278 648 278 92 92 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 47 47 47 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 0 326.1497191999998 AuxInfo=1/0/N:22,23,20,21,16,19,14,15,12,13,9,11,10,17,18,1,2,3,4,5,6,8,7/E:(14,15)(16,17,18,19,20,21)/rA:47FFFFFFOOCCCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;s7s9;s8s9;s9;s11;s12;s13;s14;s1s2s3s10;s4s5s6s10;s15;s16;s19;s20;s21s22;s9;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s7;s8;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.272929 0.000000 2.242051 2.253634 0.000000 4.250842 3.042536 2.846040 0.000000 3.960728 4.032091 2.573316 2.292087 0.000000 4.902172 4.503425 4.119067 2.260965 2.230851 0.000000 2.675039 3.682578 3.224952 3.691037 2.760451 2.988781 0.000000 3.576886 4.376745 5.194898 5.487155 5.430702 4.901680 2.836145 0.000000 3.278316 2.811688 3.829270 3.165912 3.871398 3.046672 2.444381 2.508589 0.000000 2.476941 2.503063 2.523032 2.467850 2.461741 2.500765 1.453457 3.191751 1.573715 0.000000 3.052173 3.149988 4.450934 4.570828 5.043905 4.526303 2.947908 1.470688 1.578330 2.588175 0.000000 4.680680 4.327165 5.095912 3.820622 4.386504 2.805235 3.031762 2.896813 1.565783 2.626765 2.582584 0.000000 4.370567 4.002428 5.728403 5.522709 6.390072 5.573296 4.446360 2.410456 2.593825 3.950790 1.539713 3.180984 0.000000 5.846007 4.951921 5.850417 3.849351 4.963934 2.999139 4.351846 4.363248 2.623022 3.641498 3.802879 1.553543 3.996214 0.000000 4.685246 3.707442 5.808614 5.604328 6.872172 6.210120 5.371554 3.797688 3.310504 4.541027 2.588074 4.174668 1.547027 4.622376 0.000000 6.476664 5.278236 6.661769 4.748339 6.228739 4.432178 5.477619 4.849754 3.290181 4.620464 4.078026 2.609392 3.682612 1.551013 3.982357 0.000000 1.409328 1.407580 1.412159 2.861984 3.001732 3.834018 2.488048 3.894311 2.605204 1.596387 3.049654 4.024512 4.328050 4.932521 4.510671 5.625815 0.000000 3.727310 3.295413 2.731146 1.407121 1.424765 1.398494 2.445468 4.610972 2.644295 1.572628 4.020745 3.150668 5.216948 3.627742 5.669715 4.821815 2.550595 0.000000 6.223396 5.142355 7.305775 6.868957 8.309173 7.442876 6.839184 5.014310 4.669083 6.013467 3.993181 5.233281 2.620015 5.393382 1.554206 4.353592 6.040656 7.040150 0.000000 7.419114 6.487379 7.922086 6.198192 7.451456 5.574330 6.299084 5.090944 4.251154 5.700183 4.638485 3.317483 3.925881 2.594107 4.452607 1.549895 6.771939 6.082419 4.470215 0.000000 7.177924 5.886816 7.978690 6.972858 8.597948 7.378132 7.342203 5.666213 4.981864 6.449160 4.693059 5.154026 3.335133 4.896963 2.627530 3.552872 6.755324 7.226229 1.556374 3.480087 0.000000 8.248376 7.168783 8.883178 7.289502 8.731313 6.973488 7.510451 5.958319 5.298493 6.827937 5.397829 4.659109 4.297856 4.005381 4.467673 2.633764 7.680549 7.328750 3.942831 1.554853 2.641723 0.000000 7.735194 6.744757 8.659113 7.516845 8.926830 7.452344 7.436157 5.509372 5.198853 6.764080 4.884974 4.944840 3.504150 4.691447 3.475045 3.371322 7.368219 7.545078 2.639965 2.627801 1.561416 1.556623 0.000000 3.661445 2.428781 3.882099 2.853349 4.192872 3.362738 3.369233 3.426424 1.106521 2.154894 2.180531 2.193213 2.721689 2.609398 2.907666 2.916961 2.752306 2.862274 4.190382 4.122481 4.414795 5.002093 4.896258 0.000000 2.248966 2.573895 3.933780 4.668730 5.073598 5.018610 3.117707 2.111792 2.220886 2.709199 1.107500 3.540126 2.150754 4.704498 2.686251 4.950335 2.550150 4.222294 4.192403 5.623935 5.159151 6.264878 5.598125 2.596700 0.000000 5.082231 4.938966 5.882210 4.877721 5.349000 3.852641 3.549433 2.464136 2.166725 3.404410 2.486181 1.103849 2.754883 2.189104 4.008955 2.783484 4.683113 4.178194 4.911864 2.964941 4.847823 4.214599 4.386631 2.838553 3.577829 0.000000 4.814559 4.816332 5.102856 3.916940 3.932839 2.328157 2.618274 3.152719 2.203319 2.636691 3.214444 1.102374 4.081705 2.192066 5.170058 3.534899 4.203977 2.934309 6.292936 4.154029 6.248163 5.589520 5.961860 3.008854 4.082361 1.746235 0.000000 4.763118 4.784166 6.422637 6.515233 7.173455 6.454775 4.955923 2.441048 3.496325 4.717424 2.133971 3.991863 1.106918 4.931250 2.180097 4.615278 5.013402 6.096391 2.910169 4.579463 3.814181 4.795051 3.801751 3.777612 2.550045 3.356525 4.770020 0.000000 5.173337 4.677992 6.312187 5.635785 6.583128 5.399762 4.734642 2.764201 2.725635 4.253555 2.167472 2.746634 1.101702 3.330488 2.201185 2.876476 4.946975 5.317502 2.843064 2.874142 3.020271 3.344315 2.794830 2.853691 3.057918 2.140424 3.716385 1.768279 0.000000 6.719403 5.992632 6.692763 4.601046 5.455127 3.297978 4.899410 4.953724 3.546643 4.424898 4.657388 2.175770 4.841533 1.109161 5.602290 2.177093 5.842328 4.251156 6.268152 2.716452 5.635123 4.239039 5.176084 3.688379 5.624578 2.590463 2.404553 5.671091 4.051044 0.000000 5.764406 4.644833 5.355436 2.994530 4.360759 2.431204 4.379747 4.970759 2.813361 3.459081 4.246206 2.190855 4.621978 1.106424 5.021044 2.182266 4.651741 3.036664 5.884194 3.510421 5.429116 4.800746 5.473898 2.575471 4.974554 3.098741 2.615534 5.639453 4.134429 1.768561 0.000000 4.569379 3.111765 5.264759 4.750625 6.275097 5.601599 5.199905 4.201937 2.981692 4.127012 2.806014 3.925156 2.197365 4.135526 1.110402 3.524570 4.079697 5.028966 2.171873 4.347110 2.787722 4.501502 3.806379 2.249791 2.900384 4.041233 4.934656 3.102519 2.623091 5.192344 4.324658 0.000000 4.276686 3.492650 5.590325 5.908387 7.026886 6.706767 5.494699 4.001327 3.775816 4.725187 2.835007 4.892408 2.167144 5.513121 1.109749 5.020948 4.343889 5.967785 2.179601 5.543430 3.544884 5.556180 4.470409 3.445778 2.489425 4.769867 5.791178 2.471257 3.094948 6.522447 5.821660 1.770069 0.000000 7.221410 5.772839 7.133553 4.925630 6.638162 4.811635 6.289261 5.912167 4.129817 5.308290 5.048967 3.530128 4.646796 2.183938 4.687331 1.108837 6.235054 5.249671 4.900693 2.171381 3.896416 2.924714 3.869831 3.568873 5.834140 3.847333 4.356441 5.607935 3.900585 2.617299 2.384552 4.067190 5.711478 0.000000 5.833197 4.498069 6.146621 4.547094 6.146536 4.662296 5.283556 4.490474 2.888136 4.296585 3.471654 2.756838 2.934061 2.180119 2.955109 1.105505 5.040230 4.725908 3.398438 2.194691 2.810650 2.824274 3.039481 2.295897 4.207155 2.917862 3.819600 3.938924 2.347275 3.081056 2.621111 2.433615 3.983285 1.766667 0.000000 6.559536 5.304954 7.542701 7.238784 8.794632 8.096732 7.510971 5.867750 5.376419 6.585084 4.743016 6.109358 3.524476 6.209488 2.161441 5.150268 6.376944 7.568029 1.108514 5.409377 2.178041 4.789689 3.523786 4.765507 4.730534 5.899106 7.167987 3.798253 3.886122 7.138851 6.562766 2.540450 2.373929 5.547553 4.137509 0.000000 6.620389 5.868859 7.963008 7.716869 8.970251 8.109418 7.219494 5.035377 5.223541 6.581679 4.279214 5.701707 2.808926 6.023648 2.192052 5.031493 6.639020 7.738123 1.109826 4.862447 2.194074 4.241283 2.748600 4.940665 4.488494 5.187355 6.710436 2.663505 3.047576 6.814354 6.643942 3.092077 2.586420 5.683813 4.182580 1.772748 0.000000 7.018493 6.419275 7.772579 6.351810 7.314288 5.525967 5.798031 4.289961 3.961825 5.422118 4.104945 2.956974 3.438202 2.764874 4.311494 2.192887 6.546596 6.007249 4.475274 1.109969 3.789238 2.175376 2.776946 4.102109 5.156205 2.276229 3.721043 3.922883 2.341781 2.859201 3.830619 4.421059 5.336292 3.090324 2.632495 5.520485 4.673466 0.000000 8.225505 7.323337 8.580584 6.631877 7.805842 5.757266 6.830763 5.850887 4.978571 6.307199 5.530187 3.806766 4.961065 2.862707 5.547018 2.161841 7.511457 6.486101 5.561702 1.110054 4.481935 2.181700 3.542471 4.908468 6.553158 3.530988 4.436774 5.591371 3.896778 2.552762 3.720133 5.382450 6.633550 2.441384 3.084248 6.479013 5.937389 1.769697 0.000000 6.884232 5.357951 7.391539 6.120976 7.899388 6.642490 6.955437 5.689185 4.521103 5.921803 4.573621 4.699263 3.467992 4.225557 2.715048 2.860382 6.262346 6.508613 2.176768 3.202289 1.106911 2.676764 2.203883 3.791729 5.052592 4.618600 5.795015 4.213899 3.116004 5.022985 4.597361 2.422842 3.688795 3.028397 2.068143 2.645346 3.079925 3.728351 4.154182 0.000000 8.116010 6.710130 8.859975 7.826276 9.566221 8.357791 8.413778 6.744537 6.038669 7.470384 5.754829 6.224653 4.383949 5.850302 3.508765 4.420656 7.685158 8.193645 2.179661 4.286731 1.108191 3.167380 2.178644 5.396209 6.142424 5.936674 7.320329 4.774711 4.116811 6.549860 6.319196 3.628106 4.271968 4.560222 3.744850 2.333036 2.676421 4.709722 5.181840 1.758954 0.000000 9.148345 8.200272 9.859987 8.253362 9.584342 7.738069 8.260856 6.575352 6.177826 7.704077 6.208317 5.377379 5.096629 4.754216 5.405611 3.532173 8.638355 8.205115 4.787337 2.163808 3.522713 1.108722 2.176548 5.993163 7.123573 4.806885 6.207454 5.434685 4.099642 4.772910 5.620814 5.546255 6.468587 3.790788 3.873119 5.645098 4.892699 2.560647 2.368283 3.724039 3.891309 0.000000 8.711912 7.374681 9.130092 7.341969 8.999630 7.237178 8.077483 6.770783 5.768804 7.238133 6.037944 5.217591 4.976741 4.308771 4.861658 2.812910 8.014770 7.579584 4.242469 2.193622 2.750960 1.110179 2.195355 5.284134 6.830106 4.969684 6.165967 5.588912 4.117196 4.572420 4.902408 4.697549 5.939899 2.675944 2.992582 4.896767 4.722588 3.093977 2.602552 2.526434 3.001546 1.772322 0.000000 8.678626 7.732210 9.696178 8.615620 10.023994 8.547625 8.455709 6.360307 6.265417 7.830226 5.828674 6.001517 4.375770 5.753773 4.280009 4.416634 8.389213 8.647674 3.163783 3.508631 2.177576 2.180776 1.108172 5.979162 6.494184 5.367437 6.991573 4.467310 3.746462 6.161149 6.552276 4.721920 5.166284 4.823859 4.131605 3.892200 2.995658 3.622882 4.266535 3.021756 2.304192 2.330436 2.680352 0.000000 7.157346 6.474093 8.291572 7.389138 8.553673 7.155191 6.788103 4.617716 4.731737 6.291665 4.196836 4.472155 2.811029 4.549788 3.192258 3.504279 6.940453 7.226918 2.672923 2.711086 2.202472 2.175622 1.106402 4.647733 4.960115 3.741808 5.431158 2.919886 2.079156 5.028175 5.437747 3.742429 4.130562 4.263267 3.164871 3.722147 2.524279 2.405096 3.675188 2.845137 3.021321 2.645659 3.079240 1.759223 0.000000 2.833091 4.065694 3.010588 3.868706 2.362384 3.237934 0.993194 3.726474 3.338433 2.041332 3.866232 3.925801 5.388122 5.142253 6.233180 6.343965 2.709501 2.598819 7.733005 7.227043 8.270487 8.466355 8.413465 4.155756 3.867866 4.503677 3.386492 5.872643 5.719263 5.634810 5.031435 6.012259 6.266630 7.089312 6.166968 8.347256 8.131523 6.753496 7.711324 7.845528 9.328457 9.222724 8.999894 9.438980 7.777913 0.000000 3.208717 4.346031 4.715783 5.193145 4.759456 4.462843 2.034088 0.994314 2.592487 2.772978 2.008776 2.998253 3.274701 4.544987 4.554550 5.304978 3.559784 4.142273 5.874891 5.690103 6.505855 6.707342 6.385440 3.634931 2.430602 2.828287 2.931246 3.406527 3.609459 5.075836 5.016071 4.803733 4.686153 6.323985 5.027738 6.679425 5.971423 4.924907 6.352250 6.418404 7.594150 7.334436 7.479090 7.278232 5.532491 2.843931 0.000000 C15H24F6O2 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 0 326.1497191999998 AuxInfo=1/0/N:22,23,20,21,16,19,14,15,12,13,9,11,10,17,18,1,2,3,4,5,6,8,7/E:(14,15)(16,17,18,19,20,21)/rA:47FFFFFFOOCCCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;s7s9;s8s9;s9;s11;s12;s13;s14;s1s2s3s10;s4s5s6s10;s15;s16;s19;s20;s21s22;s9;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s7;s8;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3940345 0.1654487 0.1427870 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= 17391 NPrTT= 88126 LenC2= 15301 LenP2D= 48011. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 278 RedAO= T EigKep= 1.42D-03 NBF= 278 NBsUse= 278 1.00D-06 EigRej= -1.00D+00 NBFU= 278 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= 266 266 268 269 269 MxSgAt= 47 MxSgA2= 47. 1 Closed 1 0 1 -1333.41416870816 -1332.73489494727 0.679273760890 -1333.72387173751 -0.988976790236 -1333.97762226547 -0.253750527958 -1333.98606291223 -0.008440646763 -1333.99168804328 -0.005625131053 -1333.99200797960 -0.000319936318 -1333.99203658296 -0.000028603362 -1333.99204096753 -0.000004384563 -1333.99205738135 -0.000016413829 -1333.99205961514 -0.000002233789 -1333.99205935696 0.000000258185 -1333.99205992996 -0.000000573002 -1333.99205993879 -0.000000008832 -1333.99205993899 -0.000000000200 -1333.99205993909 -0.000000000094 -1333.99205993921 -0.000000000125 -1333.99205994 17 1.327801118436e+03 -7.910264922972e+03 2.862365622887e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 254296 IEndB= 254296 NGot= 402653184 MDV= 402493091 LenX= 402493091 LenY= 402415366 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= 47. Will process 48 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111 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= 402652432 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= 780000000 NMat= 144 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= 144 NMatS0= 144 NMatT0= 0 NMatD0= 144 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 144 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 141 vectors produced by pass 0 Test12= 1.71D-14 1.00D-09 XBig12= 1.54D+02 1.51D+00. AX will form 141 AO Fock derivatives at one time. 141 vectors produced by pass 1 Test12= 1.71D-14 1.00D-09 XBig12= 2.85D+01 8.43D-01. 141 vectors produced by pass 2 Test12= 1.71D-14 1.00D-09 XBig12= 2.03D-01 3.97D-02. 141 vectors produced by pass 3 Test12= 1.71D-14 1.00D-09 XBig12= 1.74D-04 2.12D-03. 78 vectors produced by pass 4 Test12= 1.71D-14 1.00D-09 XBig12= 3.58D-08 1.69D-05. 9 vectors produced by pass 5 Test12= 1.71D-14 1.00D-09 XBig12= 2.31D-12 1.60D-07. 3 vectors produced by pass 6 Test12= 1.71D-14 1.00D-09 XBig12= 1.27D-15 2.12D-09. InvSVY: IOpt=1 It= 1 EMax= 1.24D-14 Solved reduced A of dimension 654 with 144 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 168.77 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 195.802 -0.850 164.400 -5.580 1.517 146.095 280.182 -2.014 258.404 -4.373 0.015 272.794 (Enter /mnt/data/applications/G09/g09/l716.exe) PT8904.600S 2018-04-23T05:37:46.000+02:00 -24.33915 -24.33718 -24.33598 -24.33497 -24.33451 -24.33283 -18.83651 -18.74940 -10.18643 -10.18469 -10.05937 -9.95796 -9.94445 -9.89988 -9.89475 -9.89449 -9.89097 -9.89043 -9.89023 -9.88949 -9.88885 -9.88716 -9.88606 -1.22866 -1.22222 -1.15101 -1.14736 -1.14576 -1.14105 -1.01235 -0.92170 -0.78987 -0.74071 -0.72230 -0.71832 -0.67789 -0.67534 -0.67013 -0.62976 -0.60634 -0.60337 -0.57252 -0.56765 -0.56173 -0.54729 -0.54529 -0.54235 -0.53681 -0.53087 -0.50823 -0.50612 -0.50162 -0.44978 -0.44759 -0.43062 -0.42836 -0.42386 -0.42088 -0.41974 -0.41928 -0.41136 -0.40421 -0.39976 -0.39571 -0.39259 -0.38938 -0.38369 -0.38162 -0.38026 -0.37847 -0.37369 -0.37068 -0.36375 -0.35850 -0.35429 -0.33900 -0.33641 -0.32815 -0.32271 -0.31135 -0.30639 -0.30381 -0.29513 -0.29073 -0.28911 -0.28276 -0.27840 -0.26898 -0.26671 -0.25597 -0.25214 -0.21605 -0.04739 -0.02451 -0.00127 0.00845 0.01855 0.03421 0.03574 0.06019 0.06853 0.07872 0.08858 0.08975 0.09444 0.10036 0.10999 0.11333 0.12215 0.12379 0.12636 0.12831 0.13065 0.14048 0.14227 0.14645 0.15282 0.15485 0.16109 0.16352 0.17063 0.17534 0.18236 0.18735 0.18860 0.19432 0.19816 0.20360 0.21678 0.22377 0.22942 0.23476 0.23829 0.24090 0.24584 0.24756 0.25527 0.25965 0.26755 0.27382 0.27796 0.29033 0.30267 0.30863 0.31031 0.31484 0.32470 0.33034 0.33252 0.33751 0.34094 0.35299 0.36209 0.36778 0.37705 0.38414 0.39778 0.40540 0.42130 0.42315 0.42344 0.43822 0.44366 0.44776 0.45312 0.45802 0.46392 0.46907 0.47355 0.48250 0.49610 0.50479 0.52199 0.52782 0.53721 0.53781 0.56850 0.58843 0.60000 0.61094 0.62329 0.65993 0.66902 0.68294 0.69233 0.69777 0.72112 0.73098 0.74165 0.75411 0.77454 0.79232 0.80482 0.81784 0.84035 0.84657 0.85556 0.87322 0.88587 0.89641 0.90171 0.92188 0.93292 0.94442 0.95616 0.96927 0.97447 0.98767 1.00922 1.01195 1.01833 1.02147 1.02630 1.03704 1.04598 1.06016 1.06990 1.07458 1.09038 1.09463 1.10189 1.12271 1.12495 1.13364 1.14125 1.14232 1.15358 1.15967 1.17664 1.19412 1.20376 1.21023 1.23620 1.24033 1.25865 1.28144 1.28536 1.31113 1.32915 1.35472 1.39388 1.39767 1.43030 1.47575 1.49416 1.50430 1.54193 1.74480 1.78212 1.83879 1.88117 1.88751 1.93028 2.12235 2.21461 22.23858 22.34341 22.47871 22.50458 22.52059 22.56508 22.59867 22.61124 22.66325 22.67228 22.68083 22.68640 22.68807 22.71065 22.72027 41.49528 41.55326 52.89857 52.91771 52.92819 52.94661 53.00831 53.05415 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 F F F F F F O O 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 -0.136772 -0.135115 -0.137952 -0.137632 -0.156675 -0.129382 -0.458824 -0.449463 -0.119339 -0.003618 -0.118451 -0.474981 -0.421620 -0.412358 -0.407039 -0.376948 0.346311 0.345061 -0.391023 -0.403638 -0.407373 -0.390096 -0.411960 0.242899 0.216011 0.255875 0.241466 0.234783 0.219305 0.196813 0.215846 0.190619 0.201392 0.203763 0.197788 0.197778 0.200117 0.196737 0.199004 0.203427 0.207819 0.196080 0.195375 0.207914 0.212693 0.389545 0.365835 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 F F F F F F O O C C C C C C C C C C C C C C C -0.136772 -0.135115 -0.137952 -0.137632 -0.156675 -0.129382 -0.069279 -0.083628 0.123560 -0.003618 0.097561 0.022361 0.032469 0.000301 -0.015027 0.024603 0.346311 0.345061 0.006872 -0.007897 0.003874 0.001359 0.008647 0.00000 2.33148241e-01 2.93690863e-01 -1.23080178e-02 1.95801835e+02 -8.49862400e-01 1.64399518e+02 -5.57998830e+00 1.51737325e+00 1.46094888e+02 -13.1789 -0.0012 -0.0010 -0.0004 6.2238 9.3921 22.0156 47.6614 61.6437 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 21.6284 47.6208 61.5372 64.1230 80.0779 102.0435 110.5771 132.9370 146.4715 150.8755 167.1125 179.4073 185.7282 205.0645 222.8794 242.1050 248.5622 261.2465 262.2158 288.8225 289.3397 291.5496 299.9820 319.6179 320.4241 344.3205 368.4493 371.3984 397.0950 415.4738 424.4778 432.7867 455.9847 465.1237 481.5288 493.9882 500.1379 506.3855 552.9796 608.4059 625.7904 649.4732 714.6507 719.4932 733.0884 753.5382 776.5348 806.2584 818.1392 833.9725 858.5973 878.3557 904.4349 919.4446 934.7091 943.3873 956.4457 962.1964 976.9346 1008.7536 1014.6337 1022.5479 1027.7755 1041.5801 1056.3722 1063.6677 1070.7674 1088.8043 1095.5062 1100.4726 1106.2948 1108.7330 1113.5283 1124.6199 1143.3470 1158.4890 1175.0628 1177.2135 1212.8840 1223.7682 1236.8074 1239.8327 1262.8952 1271.9817 1277.2272 1284.4567 1290.9751 1297.1713 1305.7113 1307.4982 1317.4429 1326.0967 1333.7378 1336.3873 1338.6225 1346.9461 1353.3408 1357.5503 1361.6123 1367.9120 1403.3797 1460.2559 1464.3437 1465.4963 1468.1393 1469.9715 1477.9579 1484.1937 1489.2127 1496.5559 1508.3974 2953.9637 2955.3987 2961.3748 2964.7499 2975.8526 2976.6661 2983.8110 2984.8948 3002.6716 3004.4390 3006.3154 3013.8907 3015.6762 3021.4347 3022.1438 3027.4933 3032.2824 3042.0358 3044.8705 3054.0100 3080.0443 3089.6041 3504.7821 3533.6452 7.0134 6.7818 6.3748 8.3504 5.8536 3.5681 3.7375 3.4151 4.9982 3.7970 2.9054 4.4620 4.3191 4.5868 3.8915 2.4865 3.7423 6.6502 8.1233 2.7989 3.5330 6.6557 4.6227 2.8337 3.6771 2.1823 2.8337 2.1820 1.5920 8.1758 2.6595 2.6129 13.0416 6.7705 3.0221 2.4903 4.1479 1.2094 10.3717 3.3811 11.7597 9.5575 2.5356 2.0626 1.2963 1.4376 1.7918 1.8130 2.4514 2.3708 2.9754 3.5342 2.5595 2.2931 2.3080 2.4455 2.8130 2.2481 5.0677 2.3984 7.3266 3.3324 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