Gaussian 09 GINC-KIMIK2124 CBGUSER 000086649 EM64L-G09RevD.01 17-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 350.26169999999973 0 1 AuxInfo=1/0/N:19,28,15,18,21,16,17,22,23,13,14,25,26,12,10,9,11,20,7,24,5,6,8,27,4,3,2,1/E:(6,7)(8,9)(10,11)(12,13)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3,25.2,26.1/rA:47OOO1N2C3C3C3C3C3C3C3C3C3C3C3C3C3C3CC3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s1s5;;s1s4s7;;s5s9;;s6;s7;s7;s9s12;s11s13;s11s14;s11;s9;;s18s20;s20;s20;;s22s24;s23s24;s2s3s24;s2;s10;s12;s13;s14;s15;s16;s17;s18;s19;s19;s19;s21;s22;s23;s25;s26;s28;s28;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-5326.inp" -scrdir="/scratch/" chk=000086649.chk nprocshared=8 mem=31GB #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 000086649 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 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 2 2 3 4 4 5 5 6 7 7 7 9 9 9 10 11 11 11 12 12 13 13 14 14 15 16 17 18 18 19 19 19 20 20 20 21 22 22 23 23 24 24 24 25 26 28 28 28 6 8 27 28 27 5 8 6 10 12 8 13 14 10 15 19 29 16 17 18 15 30 16 31 17 32 33 34 35 21 36 37 38 39 21 22 23 40 25 41 26 42 25 26 27 43 44 45 46 47 1.3656 1.3625 1.3682 1.4317 1.2382 1.374 1.315 1.3872 1.4022 1.3894 1.4367 1.3978 1.3977 1.4024 1.4004 1.4935 1.0855 1.3949 1.395 1.4544 1.399 1.0828 1.3948 1.0871 1.3949 1.0875 1.0881 1.0874 1.0856 1.3335 1.0851 1.0946 1.0953 1.0953 1.4342 1.405 1.4052 1.0849 1.3949 1.0864 1.3949 1.0881 1.3948 1.3949 1.4543 1.087 1.0863 1.0939 1.0932 1.0939 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 27 5 4 4 6 1 1 5 8 8 13 1 1 4 10 10 15 5 5 9 16 16 17 6 6 15 7 7 16 7 7 17 9 9 12 11 11 13 11 11 14 11 11 21 9 9 9 37 37 38 21 21 22 18 18 20 20 20 25 20 20 26 25 25 26 22 22 24 23 23 24 2 2 3 2 2 2 45 45 46 1 2 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 28 28 28 8 28 8 6 10 10 5 12 12 13 14 14 4 7 7 15 19 19 9 29 29 17 18 18 15 30 30 16 31 31 17 32 32 12 33 33 13 34 34 14 35 35 21 36 36 37 38 39 38 39 39 22 23 23 20 40 40 25 41 41 26 42 42 26 27 27 24 43 43 24 44 44 3 24 24 45 46 47 46 47 47 103.5875 116.8706 103.3143 109.663 131.4406 118.8964 107.7803 127.4754 124.7443 120.2122 120.1971 119.5906 115.6549 115.1232 129.2219 121.2361 119.3198 119.4441 118.0281 120.6101 121.3617 119.9961 119.9804 120.0234 115.6352 122.3307 122.034 120.1994 122.0386 117.762 120.2133 121.0786 118.7066 121.4598 119.9975 118.5425 120.0086 121.0451 118.9463 119.992 123.1733 116.8076 122.5017 114.6301 122.8144 110.0342 111.0294 111.2799 108.8031 108.6183 106.9762 120.718 120.7168 118.5652 122.4597 122.5503 114.9327 120.7209 122.6283 116.6246 120.7156 120.5241 118.7603 119.9933 120.0019 120.0048 120.0037 118.856 121.1391 120.0013 117.4409 122.5578 123.9773 111.5816 124.441 110.1476 108.1484 110.1494 108.821 110.6971 108.8163 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 8 6 6 28 28 27 27 27 8 8 5 5 4 4 10 10 4 4 6 6 1 1 5 5 13 13 14 14 8 8 14 14 8 8 13 13 15 15 19 19 10 10 19 19 10 10 10 15 15 15 17 17 18 18 16 16 18 18 16 16 17 17 6 6 30 30 7 7 31 31 7 7 32 32 11 11 36 36 22 22 23 23 21 21 23 23 21 21 22 22 20 20 41 41 20 20 42 42 26 26 27 27 25 25 27 27 25 25 26 26 1 1 1 1 2 2 2 2 2 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 18 18 18 18 20 20 20 20 20 20 20 20 20 20 20 20 22 22 22 22 23 23 23 23 24 24 24 24 24 24 24 24 24 24 24 24 6 6 8 8 27 27 28 28 28 5 5 8 8 6 6 6 6 10 10 10 10 12 12 12 12 8 8 8 8 13 13 13 13 14 14 14 14 10 10 10 10 15 15 15 15 19 19 19 19 19 19 16 16 16 16 17 17 17 17 18 18 18 18 15 15 15 15 16 16 16 16 17 17 17 17 21 21 21 21 21 21 21 21 22 22 22 22 23 23 23 23 25 25 25 25 26 26 26 26 25 25 25 25 26 26 26 26 27 27 27 27 5 12 4 7 3 24 45 46 47 6 10 1 7 1 12 1 12 9 29 9 29 15 30 15 30 1 4 1 4 16 31 16 31 17 32 17 32 5 29 5 29 12 33 12 33 37 38 39 37 38 39 13 34 13 34 14 35 14 35 21 36 21 36 9 33 9 33 11 34 11 34 11 35 11 35 20 40 20 40 18 40 18 40 25 41 25 41 26 42 26 42 24 43 24 43 24 44 24 44 22 43 22 43 23 44 23 44 2 3 2 3 -0.0177 179.9947 0.0241 -179.9222 -0.0027 -179.9402 -61.1974 179.9935 61.1891 0.0067 179.9896 -0.0195 179.9177 0.0074 179.9954 -179.978 0.01 -179.9908 0.1187 -0.0092 -179.8997 179.9804 -0.0483 -0.0052 179.9661 0.0019 -179.9356 -179.9021 0.1604 -179.8923 0.0949 0.0122 179.9995 179.8984 0.3399 -0.0062 -179.5646 0.0044 179.894 179.9953 -0.1151 0.0003 -179.8891 -179.9906 0.12 93.4441 -146.0419 -27.0011 -86.5648 33.9491 152.99 0.0175 179.9302 179.951 -0.1363 -0.0115 178.034 -179.9449 -1.8995 159.9979 -17.4024 -20.0687 162.5311 -0.0001 179.8908 -179.9715 -0.0806 -0.0179 -179.9324 179.9943 0.0798 0.0058 -178.1612 179.5747 1.4076 -178.4081 -1.3007 -1.2202 175.8872 -19.9903 162.6985 160.0508 -17.2604 -179.9493 -1.8733 0.0104 178.0865 179.9537 -0.1211 -0.0061 179.9191 -0.0136 179.5948 -178.2012 1.4072 0.0049 179.986 -179.9216 0.0595 0.0123 -179.587 -179.9923 0.4084 -0.0079 -179.988 179.9966 0.0165 179.9386 0.0015 -0.0659 179.997 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 252 282 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= 21321 NPrTT= 110391 LenC2= 14027 LenP2D= 43675. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 318 RedAO= T EigKep= 5.03D-04 NBF= 318 NBsUse= 318 1.00D-06 EigRej= -1.00D+00 NBFU= 318 Using GEDIIS/GDIIS optimizer. local minimum Step number 17 out of a maximum of 252 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00025 0.00282 0.00726 0.01270 0.01369 0.01604 0.01609 0.01891 0.01899 0.01927 0.01967 0.02031 0.02058 0.02078 0.02079 0.02091 0.02099 0.02109 0.02114 0.02114 0.02128 0.02132 0.02138 0.02140 0.02147 0.02152 0.02156 0.02156 0.02157 0.02158 0.02162 0.02170 0.02182 0.02202 0.02204 0.02258 0.02329 0.02925 0.02946 0.05891 0.07141 0.07225 0.10314 0.10735 0.14046 0.15619 0.15955 0.15999 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16001 0.16002 0.16004 0.16020 0.16036 0.16065 0.16127 0.16186 0.16214 0.19057 0.21997 0.22006 0.22033 0.22382 0.22545 0.22945 0.22971 0.23433 0.23595 0.23997 0.24577 0.24699 0.24921 0.25000 0.25002 0.25007 0.25037 0.25093 0.25455 0.26410 0.30720 0.32501 0.33231 0.34196 0.34243 0.34297 0.34362 0.34416 0.34513 0.35039 0.35055 0.35112 0.35126 0.35156 0.35170 0.35241 0.35282 0.35337 0.35356 0.35399 0.35637 0.35739 0.37830 0.38588 0.39138 0.40495 0.41289 0.41829 0.41840 0.41955 0.42104 0.42158 0.42511 0.44193 0.45233 0.45591 0.45698 0.45948 0.46151 0.46340 0.46486 0.46515 0.46534 0.46871 0.47395 0.50631 0.52144 0.54808 0.59232 0.60561 0.87607 RFO step: Lambda=-2.50938952D-07. 1 2 3 0.00141812 0.00000200 0.00000000 0.00000142 0.00000037 0.00000037 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 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 2.66863 2.72885 2.64924 2.79819 2.37590 2.67715 2.51652 2.69002 2.66729 2.64394 2.74936 2.68576 2.69393 2.67371 2.70550 2.87203 2.06757 2.69669 2.70194 2.77214 2.67167 2.06535 2.65410 2.06731 2.64665 2.06853 2.07210 2.07264 2.06907 2.59486 2.07730 2.09051 2.09052 2.08453 2.77395 2.70055 2.69752 2.07705 2.65007 2.06903 2.65592 2.07268 2.68727 2.68150 2.81052 2.06933 2.06600 2.08453 2.07694 2.08453 1.80743 2.01151 1.84246 1.90667 2.28141 2.09511 1.88356 2.24766 2.15197 2.12230 2.08160 2.07928 1.98466 2.04743 2.25109 2.09102 2.10764 2.08453 2.06593 2.10076 2.11649 2.05340 2.07262 2.15717 2.02109 2.13432 2.12777 2.09390 2.08477 2.10451 2.10267 2.06789 2.11262 2.14126 2.06918 2.07275 2.12283 2.07664 2.08371 2.11428 2.09513 2.07378 2.21170 2.00146 2.07003 1.94276 1.94294 1.94664 1.86941 1.87929 1.87927 2.15684 2.07064 2.05570 2.21038 2.07078 2.00203 2.11055 2.09611 2.07653 2.12102 2.07623 2.08593 2.08191 2.06374 2.13754 2.10412 2.11374 2.06533 2.09307 2.10939 2.08073 2.13675 1.95648 2.18995 1.92524 1.82915 1.92526 1.94036 1.90283 1.94041 -0.00023 3.14142 0.00017 -3.14113 0.00016 -3.14151 -1.05273 3.14048 1.05044 -0.00011 -3.14132 -0.00004 3.14122 0.00022 -3.14142 3.14148 -0.00016 3.14120 -0.00027 0.00002 -3.14145 -3.14147 0.00008 0.00019 -3.14145 -0.00006 -3.14130 3.14157 0.00032 3.14129 -0.00021 -0.00034 3.14135 -3.14121 0.00059 0.00041 -3.14097 0.00008 3.14155 -3.14155 -0.00008 -0.00006 3.14148 3.14158 -0.00007 2.09882 -2.10003 -0.00056 -1.04281 1.04153 3.14100 0.00081 -3.14125 -3.14088 0.00025 -0.00073 3.14024 3.14096 -0.00125 3.13444 -0.00669 -0.00726 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0.00025 -0.00002 -0.00005 0.00010 0.00008 0.00009 0.00010 -0.00004 -0.00003 0.00073 0.00090 0.00086 0.00103 0.00002 -0.00006 0.00005 -0.00003 -0.00004 -0.00002 0.00002 0.00005 -0.00010 -0.00010 0.00006 0.00005 0.00000 -0.00031 -0.00017 -0.00048 -0.00230 -0.00200 -0.00227 -0.00197 -0.00020 -0.00046 -0.00023 -0.00050 0.00021 0.00008 0.00025 0.00011 0.00005 -0.00001 0.00032 0.00026 -0.00009 -0.00008 0.00005 0.00006 0.00011 0.00017 0.00008 0.00014 -0.00010 -0.00010 -0.00006 -0.00007 -0.00001 0.00014 -0.00004 0.00010 -0.00024 0.00000 -0.00041 -0.00088 0.00015 0.00006 0.00011 0.00039 -0.00026 -0.00017 -0.00005 0.00008 0.00005 0.00031 -0.00027 0.00005 0.00003 0.00010 0.00005 -0.00010 0.00021 0.00002 -0.00006 0.00001 -0.00004 0.00000 -0.00002 0.00001 0.00001 0.00007 0.00002 -0.00006 -0.00003 0.00006 0.00003 0.00002 0.00002 0.00002 -0.00003 -0.00001 -0.00001 0.00000 0.00004 0.00003 0.00007 0.00000 0.00000 0.00010 0.00000 0.00010 0.00014 0.00047 0.00004 -0.00011 0.00006 0.00004 -0.00002 0.00018 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-0.00007 -0.00387 -0.00361 -0.00379 -0.00359 -0.00334 -0.00352 -0.00033 -0.00018 -0.00016 -0.00002 0.00031 0.00066 0.00013 0.00048 0.00357 0.00345 0.00375 0.00362 0.00002 -0.00020 0.00020 -0.00002 0.00013 -0.00002 0.00009 -0.00006 -0.00009 -0.00044 0.00010 -0.00025 -0.00003 -0.00018 0.00010 -0.00005 -0.00271 -0.00256 -0.00260 -0.00246 -0.00021 -0.00051 -0.00031 -0.00061 0.00022 0.00009 0.00032 0.00019 0.00010 0.00000 0.00039 0.00029 -0.00011 -0.00009 0.00002 0.00004 0.00012 0.00022 0.00002 0.00012 -0.00011 -0.00013 -0.00001 -0.00003 0.00022 0.00033 0.00012 0.00023 2.66839 2.72886 2.64883 2.79731 2.37604 2.67722 2.51663 2.69041 2.66703 2.64377 2.74930 2.68584 2.69399 2.67402 2.70523 2.87209 2.06761 2.69679 2.70199 2.77204 2.67189 2.06537 2.65404 2.06732 2.64661 2.06852 2.07209 2.07265 2.06908 2.59494 2.07732 2.09046 2.09049 2.08459 2.77398 2.70057 2.69755 2.07707 2.65004 2.06902 2.65591 2.07268 2.68731 2.68153 2.81058 2.06933 2.06600 2.08463 2.07694 2.08463 1.80757 2.01198 1.84250 1.90656 2.28147 2.09516 1.88354 2.24784 2.15180 2.12228 2.08161 2.07929 1.98461 2.04756 2.25101 2.09095 2.10726 2.08497 2.06598 2.10081 2.11640 2.05337 2.07253 2.15729 2.02120 2.13437 2.12761 2.09389 2.08462 2.10467 2.10265 2.06779 2.11274 2.14128 2.06922 2.07269 2.12284 2.07656 2.08378 2.11432 2.09500 2.07387 2.21180 2.00145 2.06993 1.94284 1.94285 1.94657 1.86961 1.87923 1.87921 2.15685 2.07056 2.05578 2.21044 2.07074 2.00200 2.11052 2.09598 2.07669 2.12098 2.07620 2.08600 2.08199 2.06366 2.13754 2.10407 2.11392 2.06520 2.09303 2.10957 2.08058 2.13672 1.95663 2.18984 1.92554 1.82948 1.92553 1.94018 1.90235 1.94021 0.00004 3.14131 0.00005 -3.14111 0.00017 -3.14139 -1.05220 3.14088 1.05074 0.00014 -3.14112 -0.00012 3.14098 -0.00011 -3.14140 3.14119 -0.00010 3.14119 -0.00018 -0.00004 -3.14140 -3.14108 0.00029 0.00015 3.14151 -0.00020 -3.14128 3.14122 0.00014 3.14118 -0.00028 -0.00024 3.14149 -3.14112 0.00049 0.00030 -3.14127 0.00012 3.14148 -3.14124 0.00012 -0.00007 -3.14150 3.14129 -0.00014 2.09495 -2.10364 -0.00435 -1.04640 1.03819 3.13748 0.00048 -3.14143 -3.14104 0.00023 -0.00042 3.14090 3.14110 -0.00077 3.13801 -0.00324 -0.00351 3.13843 -0.00006 3.14137 -3.14143 0.00000 -0.00016 -3.14143 3.14130 0.00003 0.00004 -3.14128 -3.14157 0.00029 -3.14103 0.00019 0.00021 3.14143 0.00219 -3.13904 -3.13978 0.00216 3.14120 0.00001 -0.00001 -3.14120 -3.14121 0.00035 0.00002 3.14159 -0.00004 -3.14142 3.14116 -0.00022 0.00002 3.14153 -3.14155 -0.00003 0.00008 3.14147 -3.14130 0.00009 -0.00007 -3.14158 3.14130 -0.00022 3.14093 -0.00063 -0.00044 3.14118 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000166 0.000022 0.008539 0.001418 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.811184e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 1 1 2 2 3 4 4 5 5 6 7 7 7 9 9 9 10 11 11 11 12 12 13 13 14 14 15 16 17 18 18 19 19 19 20 20 20 21 22 22 23 23 24 24 24 25 26 28 28 28 6 8 27 28 27 5 8 6 10 12 8 13 14 10 15 19 29 16 17 18 15 30 16 31 17 32 33 34 35 21 36 37 38 39 21 22 23 40 25 41 26 42 25 26 27 43 44 45 46 47 1.4122 1.444 1.4019 1.4807 1.2573 1.4167 1.3317 1.4235 1.4115 1.3991 1.4549 1.4212 1.4256 1.4149 1.4317 1.5198 1.0941 1.427 1.4298 1.467 1.4138 1.0929 1.4045 1.094 1.4005 1.0946 1.0965 1.0968 1.0949 1.3731 1.0993 1.1063 1.1063 1.1031 1.4679 1.4291 1.4275 1.0991 1.4024 1.0949 1.4055 1.0968 1.422 1.419 1.4873 1.095 1.0933 1.1031 1.0991 1.1031 -DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0|-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 = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 6 27 5 4 4 6 1 1 5 8 8 13 1 1 4 10 10 15 5 5 9 16 16 17 6 6 15 7 7 16 7 7 17 9 9 12 11 11 13 11 11 14 11 11 21 9 9 9 37 37 38 21 21 22 18 18 20 20 20 25 20 20 26 25 25 26 22 22 24 23 23 24 2 2 3 2 2 2 45 45 46 1 2 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 28 28 28 8 28 8 6 10 10 5 12 12 13 14 14 4 7 7 15 19 19 9 29 29 17 18 18 15 30 30 16 31 31 17 32 32 12 33 33 13 34 34 14 35 35 21 36 36 37 38 39 38 39 39 22 23 23 20 40 40 25 41 41 26 42 42 26 27 27 24 43 43 24 44 44 3 24 24 45 46 47 46 47 47 103.5583 115.2511 105.5651 109.2439 130.7151 120.041 107.9198 128.7816 123.2987 121.5991 119.2669 119.134 113.7129 117.309 128.9781 119.8065 120.7587 119.4348 118.369 120.3648 121.2662 117.6511 118.7523 123.5966 115.8 122.2877 121.9123 119.9719 119.4484 120.5797 120.4744 118.4815 121.0441 122.6849 118.5551 118.76 121.6293 118.9827 119.388 121.1394 120.0419 118.8187 126.7209 114.6753 118.6038 111.3117 111.3221 111.5341 107.1092 107.6755 107.674 123.5779 118.6391 117.783 126.6453 118.647 114.7077 120.9254 120.098 118.9766 121.5257 118.9593 119.515 119.2848 118.2434 122.4718 120.557 121.1085 118.3345 119.9241 120.859 119.2168 122.427 112.098 125.475 110.3084 104.8023 110.3095 111.1746 109.0241 111.1772 -DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 8 8 6 6 28 28 27 27 27 8 8 5 5 4 4 10 10 4 4 6 6 1 1 5 5 13 13 14 14 8 8 14 14 8 8 13 13 15 15 19 19 10 10 19 19 10 10 10 15 15 15 17 17 18 18 16 16 18 18 16 16 17 17 6 6 30 30 7 7 31 31 7 7 32 32 11 11 36 36 22 22 23 23 21 21 23 23 21 21 22 22 20 20 41 41 20 20 42 42 26 26 27 27 25 25 27 27 25 25 26 1 1 1 1 2 2 2 2 2 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 18 18 18 18 20 20 20 20 20 20 20 20 20 20 20 20 22 22 22 22 23 23 23 23 24 24 24 24 24 24 24 24 24 24 24 6 6 8 8 27 27 28 28 28 5 5 8 8 6 6 6 6 10 10 10 10 12 12 12 12 8 8 8 8 13 13 13 13 14 14 14 14 10 10 10 10 15 15 15 15 19 19 19 19 19 19 16 16 16 16 17 17 17 17 18 18 18 18 15 15 15 15 16 16 16 16 17 17 17 17 21 21 21 21 21 21 21 21 22 22 22 22 23 23 23 23 25 25 25 25 26 26 26 26 25 25 25 25 26 26 26 26 27 27 27 5 12 4 7 3 24 45 46 47 6 10 1 7 1 12 1 12 9 29 9 29 15 30 15 30 1 4 1 4 16 31 16 31 17 32 17 32 5 29 5 29 12 33 12 33 37 38 39 37 38 39 13 34 13 34 14 35 14 35 21 36 21 36 9 33 9 33 11 34 11 34 11 35 11 35 20 40 20 40 18 40 18 40 25 41 25 41 26 42 26 42 24 43 24 43 24 44 24 44 22 43 22 43 23 44 23 44 2 3 2 -0.013 179.99 0.0098 -179.9733 0.009 -179.9955 -60.3167 179.9364 60.1858 -0.0063 -179.9844 -0.0023 179.9784 0.0125 -179.9903 179.9934 -0.0094 179.9773 -0.0155 0.0011 -179.9917 -179.9927 0.0048 0.0107 180.0082 -0.0032 -179.9833 179.9986 0.0185 179.9825 -0.0119 -0.0193 179.9863 -179.978 0.0337 0.0237 -179.9645 0.0048 179.9975 -179.9974 -0.0047 -0.0032 -180.0063 179.999 -0.0041 120.2536 -120.3226 -0.0319 -59.7486 59.6751 179.9658 0.0463 -179.9804 -179.9591 0.0142 -0.0417 179.9224 179.964 -0.0719 179.59 -0.3832 -0.4157 179.6111 -0.0044 179.9987 -180.0019 0.0012 -0.0164 -179.9896 179.978 0.0048 0.0074 -179.9571 -180.0047 0.0308 -179.9663 0.0215 0.006 179.9937 0.2808 -179.7073 -179.7472 0.2647 179.9894 0.0295 0.0172 -179.9427 -179.9907 0.015 -0.0171 179.9886 -0.0079 -179.9898 179.9525 -0.0295 0.0075 180.0018 -179.9983 -0.0039 -0.0023 179.9802 -179.9843 -0.0019 0.0025 -179.9919 179.9838 -0.0107 179.9492 -0.0555 -0.0322 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 350.26169999999973 AuxInfo=1/0/N:19,28,15,18,21,16,17,22,23,13,14,25,26,12,10,9,11,20,7,24,5,6,8,27,4,3,2,1/E:(6,7)(8,9)(10,11)(12,13)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3,25.2,26.1/rA:47OOO1N2C3C3C3C3C3C3C3C3C3C3C3C3C3C3CC3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s1s5;;s1s4s7;;s5s9;;s6;s7;s7;s9s12;s11s13;s11s14;s11;s9;;s18s20;s20;s20;;s22s24;s23s24;s2s3s24;s2;s10;s12;s13;s14;s15;s16;s17;s18;s19;s19;s19;s21;s22;s23;s25;s26;s28;s28;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 13.627084 0.000000 13.464252 2.301905 0.000000 2.266514 13.526887 13.663645 0.000000 2.223977 14.806162 14.876970 1.373964 0.000000 1.365613 14.868015 14.771064 2.257134 1.387169 0.000000 2.362798 11.411365 11.373535 2.486500 3.529003 3.488080 0.000000 1.362509 12.820097 12.809932 1.315001 2.109307 2.143731 1.436721 0.000000 4.081621 17.200934 17.254993 3.737361 2.404411 2.731642 5.883525 4.446939 0.000000 3.542600 16.045025 16.186825 2.530645 1.402209 2.402140 4.892947 3.495409 1.402444 0.000000 4.966560 8.697027 8.578795 5.165195 6.313560 6.223467 2.795601 4.232321 8.678989 7.653945 0.000000 2.470613 16.087512 15.910086 3.592777 2.459937 1.389352 4.783399 3.506609 2.442056 2.857861 7.437088 0.000000 2.718704 11.012727 10.762076 3.713302 4.510886 4.064149 1.397816 2.457477 6.709289 5.912719 2.416121 5.148324 0.000000 3.653830 10.567677 10.715202 2.977282 4.280599 4.599553 1.397730 2.457218 6.683777 5.506843 2.416015 5.962084 2.416004 0.000000 3.671921 17.217644 17.125668 4.139652 2.787855 2.359989 5.836639 4.448779 1.400431 2.442336 8.583445 1.399050 6.390487 6.869966 0.000000 4.113496 9.698217 9.381271 4.901285 5.833536 5.457041 2.420931 3.735530 8.082911 7.228549 1.394943 6.534019 1.394833 2.789647 7.785159 0.000000 4.783470 9.189643 9.327411 4.370296 5.657489 5.866828 2.421101 3.735534 8.061875 6.900633 1.394965 7.192826 2.789941 1.394920 8.183462 2.416084 0.000000 6.385528 7.309550 7.125083 6.597369 7.765410 7.663688 4.250025 5.686744 10.133375 9.098793 1.454424 8.852160 3.746730 3.747051 10.023075 2.467560 2.468113 0.000000 5.573906 18.531741 18.649701 5.022177 3.775001 4.225080 7.299902 5.869512 1.493532 2.499774 10.088314 3.798300 8.182800 7.999186 2.499637 9.547619 9.390848 11.540406 0.000000 8.728830 4.934556 5.068554 8.679148 9.933505 9.966724 6.498672 7.917793 12.329696 11.207168 3.775986 11.197283 6.140321 5.715278 12.322593 4.873758 4.325975 2.426487 13.688151 0.000000 7.358497 6.331071 6.479769 7.245699 8.504007 8.570104 5.092700 6.501860 10.901911 9.773419 2.444926 9.823740 4.842935 4.284005 10.921369 3.674757 2.898700 1.333462 12.255335 1.434187 0.000000 9.244184 4.749039 4.251002 9.444987 10.640194 10.538203 7.134726 8.569928 13.013511 11.959715 4.344622 11.700341 6.563341 6.526412 12.894743 5.206211 5.159568 2.897127 14.413127 1.404955 2.467658 0.000000 9.747016 4.050511 4.796426 9.502720 10.794555 10.933371 7.475347 8.853394 13.187051 12.011686 4.892469 12.197124 7.252694 6.562428 13.267513 6.055656 5.209038 3.674757 14.498445 1.405181 2.467839 2.415866 0.000000 11.459430 2.334684 2.384297 11.488327 12.737524 12.727637 9.278665 10.706319 15.130841 14.016677 6.512366 13.924297 8.806536 8.522453 15.086261 7.467779 7.130501 5.086122 16.496292 2.810110 4.244296 2.416007 2.416060 0.000000 10.622943 3.633259 2.858116 10.833191 12.033162 11.924092 8.526684 9.962478 14.407010 13.350652 5.733981 13.074098 7.930157 7.903259 14.279469 6.559289 6.526716 4.282485 15.806357 2.433500 3.746788 1.394889 2.789661 1.394824 0.000000 11.063283 2.655888 3.619889 10.883565 12.169869 12.274723 8.813673 10.207345 14.563955 13.397230 6.159471 13.520495 8.509493 7.933031 14.616965 7.251935 6.565900 4.842541 15.884194 2.433633 3.746909 2.789665 1.394889 1.394918 2.415906 0.000000 12.885976 1.368222 1.238203 12.942283 14.189593 14.164042 10.723515 12.153325 16.581666 15.470730 7.948703 15.347331 10.216657 9.975863 16.522646 8.862098 8.583325 6.512328 17.949792 4.264390 5.698577 3.746695 3.746771 1.454280 2.467599 2.467717 0.000000 15.038437 1.431716 2.718863 14.958333 16.236557 16.287358 12.834103 14.245816 18.631035 17.476734 10.107868 17.497970 12.409152 11.998006 18.638067 11.081006 10.618473 8.707308 19.963320 6.350533 7.755716 6.066716 5.479140 3.663035 4.845109 4.085449 2.385917 0.000000 4.390646 16.161494 16.421375 2.865875 2.166677 3.392446 5.349962 4.057980 2.174774 1.085473 8.006455 3.943333 6.515363 5.711431 3.430459 7.756302 7.094526 9.420535 2.724701 11.399970 9.970978 12.232847 12.118049 14.202847 13.612194 13.509126 15.654408 17.590417 0.000000 2.804412 16.222684 15.925390 4.424207 3.440131 2.170717 5.160026 4.063209 3.431623 3.940644 7.625275 1.082840 5.237812 6.453577 2.176467 6.570294 7.575290 8.984447 4.675215 11.369807 10.044587 11.770113 12.426806 14.029003 13.118307 13.710571 15.426181 17.614579 5.026111 0.000000 2.402435 11.798276 11.425048 4.030731 4.516636 3.750812 2.178999 2.716411 6.479758 5.894173 3.385678 4.608831 1.087136 3.415772 5.944951 2.130746 3.876479 4.597259 7.973051 6.999010 5.771434 7.299326 8.148242 9.572684 8.630144 9.359111 10.950317 13.172703 6.644351 4.502876 0.000000 4.043390 11.059693 11.360053 2.702268 4.076120 4.715394 2.169263 2.699665 6.414231 5.121903 3.392701 6.104707 3.410037 1.087521 6.820288 3.876954 2.141451 4.608108 7.613474 6.334207 4.928205 7.252404 7.035693 9.114410 8.599138 8.417180 10.559441 12.486525 5.130449 6.751434 4.331833 0.000000 4.589895 18.191321 18.048304 5.225966 3.875981 3.350846 6.838015 5.479287 2.160795 3.424069 9.547629 2.143879 7.287929 7.919243 1.088147 8.676064 9.212877 10.974273 2.702495 13.300524 11.911960 13.831484 14.267055 16.044741 15.208944 15.606113 17.473130 19.606484 4.325833 2.493630 6.742366 7.900580 0.000000 4.731305 9.580012 9.062253 5.834322 6.648754 6.096907 3.398630 4.599654 8.794937 8.050958 2.166284 7.032542 2.143858 3.876903 8.353470 1.087387 3.408461 2.702506 10.279799 4.968732 3.996569 5.048132 6.215109 7.327965 6.317634 7.283979 8.655265 10.916946 8.656215 6.908209 2.427528 4.964280 9.169005 0.000000 5.728506 8.679240 9.001680 4.991834 6.340222 6.718208 3.381470 4.575232 8.728604 7.485337 2.186709 8.077310 3.874011 2.119017 8.980912 3.419939 1.085598 2.739461 9.984497 4.003263 2.662959 5.000319 4.690063 6.742107 6.296006 6.052549 8.178526 10.103053 7.537151 8.532604 4.960884 2.407047 10.035099 4.336355 0.000000 6.729678 7.272444 6.769799 7.246281 8.322908 8.060308 4.804183 6.217170 10.637036 9.692405 2.146659 9.155787 4.018252 4.549357 10.398785 2.633931 3.389449 1.085070 12.079841 2.707781 2.126900 2.639181 4.064347 4.976376 3.955571 5.019983 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3.554727 4.971794 8.680269 8.301145 2.778259 11.055939 10.756082 12.868028 0.000000 6.207523 19.627956 19.706835 5.777993 4.478271 4.817728 8.049346 6.609407 2.180896 3.287079 10.890693 4.211971 8.946010 8.751063 2.865858 10.313370 10.143373 12.353099 1.106253 14.659864 13.197773 15.426259 15.463579 17.515116 16.823662 16.862021 18.998868 21.105079 3.555493 4.971439 8.680773 8.302031 2.777460 11.056832 10.757203 12.868508 1.779790 0.000000 6.175694 18.909192 19.159218 5.159907 4.060656 4.852585 7.625889 6.231685 2.181139 2.655092 10.405100 4.675170 8.712910 8.096722 3.474811 10.020511 9.489939 11.855157 1.103088 14.036420 12.569832 14.918955 14.725422 16.887387 16.304074 16.130867 18.373970 20.389786 2.427937 5.639202 8.637586 7.482665 3.801074 10.875309 9.975574 12.485267 1.783710 1.783694 0.000000 7.655079 6.805465 7.254381 7.113860 8.492281 8.781363 5.191976 6.546617 10.908425 9.655781 2.785219 10.127658 5.202325 4.135410 11.097646 4.190449 2.774153 2.130896 12.207036 2.170628 1.099128 3.489716 2.623864 4.862095 4.634092 4.028317 6.329830 8.286191 9.685876 10.510065 6.234957 4.624848 12.149038 4.693769 2.136158 3.100135 12.844089 12.847776 12.105590 0.000000 9.014992 5.817409 4.946588 9.432316 10.604973 10.385842 6.982331 8.422268 12.977654 11.959542 4.197507 11.516641 6.152017 6.625816 12.758087 4.747620 5.351798 2.804572 14.434542 2.193239 2.803578 1.094882 3.445716 3.437396 2.157092 3.924021 4.653891 7.082547 12.288604 11.536319 6.765850 7.528240 13.678760 4.303056 5.437742 2.133345 14.992523 14.994774 14.588701 3.877418 0.000000 9.996236 4.823874 5.847040 9.348543 10.747772 11.104122 7.529227 8.863267 13.144752 11.850834 5.060075 12.459607 7.515748 6.415409 13.400263 6.413590 5.093368 4.055303 14.392589 2.181013 2.682297 3.440200 1.096814 3.437018 3.912597 2.167294 4.711629 6.278632 11.785739 12.852867 8.522818 6.763316 14.461052 6.739328 4.304594 4.691421 15.039250 15.042785 14.213645 2.342862 4.355817 0.000000 11.513503 4.044196 2.556373 11.864734 13.070967 12.882365 9.448129 10.895674 15.456884 14.410501 6.620205 14.014356 8.650494 8.985562 15.255996 7.246039 7.647361 5.172357 16.903243 3.461846 4.728507 2.180029 3.910587 2.167824 1.095040 3.434289 2.668143 5.027555 14.693515 14.019022 9.249601 9.812557 16.177000 6.767982 7.531482 4.627482 17.465829 17.468357 17.024521 5.617315 2.498621 5.007385 0.000000 12.301142 2.416466 4.023387 11.807790 13.195384 13.473490 9.865880 11.247043 15.605453 14.329927 7.204042 14.803043 9.670932 8.841977 15.802454 8.434083 7.479586 5.949105 16.876481 3.464618 4.668334 3.922476 2.178723 2.173307 3.439320 1.093278 2.767492 3.816874 14.287185 15.122955 10.603460 9.251833 16.848334 8.525489 6.773949 6.234658 17.514467 17.518150 16.715065 4.708330 5.017182 2.506623 4.329822 0.000000 15.898701 2.131476 2.704628 15.764694 17.100935 17.181523 13.592170 15.030423 19.525547 18.324867 10.764145 18.430589 13.097822 12.773777 19.554986 11.733785 11.377951 9.336720 20.872422 6.894165 8.337683 6.432818 6.140560 4.103415 5.132803 4.761047 2.727347 1.103088 18.390340 18.588501 13.866038 13.337254 20.550936 11.491413 10.853931 9.183457 21.519556 21.448772 20.805675 8.729466 7.263652 6.814066 5.093338 4.428865 0.000000 16.112859 2.057209 3.789423 15.749815 17.126372 17.336645 13.721222 15.131544 19.544487 18.284558 10.959907 18.637209 13.383395 12.768073 19.688819 12.065511 11.387526 9.591859 20.833706 7.057468 8.438803 6.906455 6.027759 4.453954 5.745905 4.650750 3.316486 1.099070 18.256006 18.884798 14.235778 13.215346 20.718216 11.961521 10.730875 9.616708 21.463197 21.467379 20.683788 8.636184 7.871253 6.475124 5.975118 3.969544 1.816756 0.000000 15.897051 2.131488 2.702984 15.764044 17.099812 17.179816 13.591444 15.029454 19.523955 18.323773 10.763949 18.428414 13.096576 12.773899 19.552899 11.732749 11.378432 9.336732 20.870858 6.893603 8.337099 6.431599 6.140596 4.102792 5.131430 4.761264 2.726408 1.103084 18.389658 18.585944 13.864258 13.337818 20.548547 11.489890 10.855367 9.184069 21.443369 21.521402 20.804553 8.728256 7.261896 6.814502 5.091301 4.429822 1.796348 1.816782 0.000000 1.1825921 0.0349189 0.0339321 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= 277 277 277 277 277 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 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= 21321 NPrTT= 110391 LenC2= 13756 LenP2D= 42736. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 318 RedAO= T EigKep= 5.34D-04 NBF= 318 NBsUse= 318 1.00D-06 EigRej= -1.00D+00 NBFU= 318 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= 276 276 276 276 276 MxSgAt= 47 MxSgA2= 47. 1 Closed 1 0 1 -1204.34953153235 -1204.35687000513 -0.007338472778 -1204.62611271734 -0.269242712204 -1204.64449350094 -0.018380783603 -1204.76590528661 -0.121411785674 -1204.78491471858 -0.019009431968 -1204.78771902194 -0.002804303364 -1204.78823279079 -0.000513768848 -1204.78829236820 -0.000059577411 -1204.78823801671 0.000054351490 -1204.78823668064 0.000001336074 -1204.78823857360 -0.000001892965 -1204.78823865271 -0.000000079110 -1204.78823868231 -0.000000029592 -1204.78823868768 -0.000000005375 -1204.78823868794 -0.000000000257 -1204.78823868793 0.000000000012 -1204.78823868795 -0.000000000026 -1204.78823869 18 1.200973969003e+03 -7.064035972532e+03 2.529671118783e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=1302892469. IVT= 326468 IEndB= 326468 NGot= 4160749568 MDV= 2874087820 LenX= 2874087820 LenY= 2873986255 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 50721 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 7.05883757e-01 2.89747042e-01 4.33647077e-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 8 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.002132719 -0.038492844 0.010036089 0.007256773 0.020214070 0.008503470 -0.019329431 -0.022394137 -0.008785776 -0.015836097 0.023125972 -0.006934671 0.033344433 0.021285441 -0.003412961 0.030812587 -0.026568523 0.008511352 0.008000377 0.002818329 0.000085741 -0.044621899 0.014987781 -0.006274321 0.002074277 0.015042805 -0.006316624 -0.002628535 0.002460306 -0.000701852 -0.024199477 -0.002240892 -0.001855065 -0.001452382 -0.003630850 0.001544901 -0.006489188 -0.018151596 0.004948804 -0.010016243 0.014969273 -0.003897203 0.000121019 -0.015875866 0.004517300 0.011229726 -0.009605397 0.000819101 0.019823443 0.016172641 -0.003777423 0.031923452 -0.015877651 -0.000252815 0.006392421 0.002470016 -0.003708690 -0.003996043 -0.000507280 -0.001444879 -0.018469971 0.016964260 0.002268381 -0.012642172 -0.011490713 -0.004781678 -0.003204193 0.006711310 0.000610111 -0.005652867 0.006029571 0.003486653 0.009912637 -0.012301792 -0.005202956 0.011467999 0.016864674 0.007245540 0.007892678 -0.001492344 -0.001371560 -0.019194365 0.001201077 0.001609553 0.000462767 0.005530010 -0.001917694 -0.000927017 -0.006782321 0.001647580 0.006681040 -0.000432518 0.000493926 0.006445453 0.002315259 -0.000577706 0.005275479 -0.001302993 0.000207430 -0.004530763 -0.004175088 0.000867014 -0.006907515 0.001470952 -0.001213259 -0.006881590 -0.005764678 0.001428151 0.005674251 0.003742061 0.005377714 0.005786975 -0.003105084 0.000290789 0.000556807 0.005645315 -0.001575602 0.006902983 0.005525724 0.002269192 0.006710634 -0.001177768 -0.001541753 0.004582633 0.004033857 0.001508336 -0.006551062 -0.002496866 -0.001003227 -0.007586501 -0.000613214 0.000188029 -0.004665037 -0.004112965 -0.005033544 0.002914326 0.005690953 0.002350074 -0.004330102 -0.006678276 0.000766030 0.044621899 0.010959166 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1204.82019251335 -1204.82029477554 -0.000102262186 -1204.82041350498 -0.000118729439 -1204.82040197104 0.000011533934 -1204.82041449239 -0.000012521346 -1204.82041492452 -0.000000432128 -1204.82041500195 -0.000000077435 -1204.82041500356 -0.000000001605 -1204.82041500400 -0.000000000441 -1204.82041500400 0.000000000001 -1204.82041500399 0.000000000007 -1204.82041500 11 1.198887225457e+03 -6.966789256089e+03 2.482324150924e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=1302892469. IVT= 326468 IEndB= 326468 NGot= 4160749568 MDV= 2874087820 LenX= 2874087820 LenY= 2873986255 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 50721 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 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6PX 6PY 6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 25 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 26 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 27 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 28 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 29 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|27 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|28 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|29 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 1.13243 0.85919 0.95731 0.90964 1.00383 1.16432 1.23854 0.20064 0.33970 0.46212 1.13240 0.85929 0.95045 0.89533 1.00882 1.14331 1.26260 0.21397 0.34439 0.47875 1.13253 0.85916 0.97516 0.85847 1.25163 1.10222 1.02104 0.38959 0.27954 0.38568 1.15980 0.83022 0.88791 0.77792 0.92514 1.10481 0.88052 -0.03516 0.23722 0.29399 1.17433 0.81394 0.76403 0.37905 0.88103 0.90108 0.82417 -0.05419 0.04076 0.23172 1.17437 0.81387 0.77122 0.31558 0.79317 0.91926 0.84958 -0.10416 0.02872 0.20660 1.17431 0.81387 0.75307 0.46781 0.88907 0.93621 0.79763 -0.06282 -0.31371 0.21994 1.17452 0.81373 0.78770 0.37474 0.91824 0.76059 0.82386 -0.09401 0.17469 0.21264 1.17442 0.81406 0.75726 0.38727 0.90578 0.90418 0.75980 -0.14547 -0.24687 0.21671 1.17436 0.81400 0.74869 0.57626 0.90450 0.94472 0.77365 0.13762 0.22665 0.23923 1.17439 0.81390 0.75889 0.42065 0.91358 0.92027 0.75902 -0.13052 -0.35608 0.20715 1.17433 0.81412 0.74706 0.55536 0.89933 0.94977 0.78423 0.02456 0.16861 0.24504 1.17437 0.81396 0.74962 0.58265 0.93517 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0.22218 1.17439 0.81396 0.75183 0.58351 0.93542 0.93884 0.73277 0.06701 0.12798 0.22180 1.17461 0.81381 0.80202 0.25548 0.91155 0.80322 0.73428 0.06935 0.09090 0.17992 1.17437 0.81432 0.75170 0.67024 0.66744 0.98179 0.97898 0.05707 0.19952 0.20516 0.51301 0.22742 0.51172 0.23593 0.51285 0.22377 0.51121 0.21736 0.51505 0.25049 0.51556 0.25363 0.51737 0.25564 0.51764 0.26177 0.50791 0.26052 0.50791 0.26054 0.51135 0.25962 0.51771 0.26170 0.51742 0.25518 0.51561 0.25385 0.51036 0.22039 0.51187 0.21640 0.50976 0.24784 0.51320 0.25552 0.50975 0.24782 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 O O O N C C C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H -0.267717 -0.289295 -0.255027 -0.062363 0.044071 0.231786 0.324614 0.053303 0.472880 -0.539671 0.518745 -0.362396 -0.373810 -0.390996 -0.334596 -0.413140 -0.389822 -0.326515 -0.818542 0.528184 -0.326610 -0.389362 -0.404857 0.231951 -0.364886 -0.347510 0.164853 -0.500587 0.259573 0.252355 0.263376 0.271428 0.234452 0.230808 0.226982 0.220583 0.231566 0.231550 0.229028 0.220592 0.227399 0.230544 0.269245 0.271728 0.242401 0.231273 0.242431 0.00000 7.81776703e-01 3.83021356e-01 -4.06015270e-03 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.9871 0.9735 -0.0103 2.2128 -127.7188 -150.4081 -170.1811 -21.5419 -0.1326 0.0965 21.7172 -0.9721 -20.7451 -21.5419 -0.1326 0.0965 226.8267 -3.9358 -13.4285 25.9622 189.1136 -4.9486 -12.5883 -0.5874 -4.2024 -2.1513 -30017.3286 -1195.2575 -196.8611 -2004.8732 84.7933 -47.6757 1.4042 128.3611 1.6946 -6311.1573 -6482.1461 -275.4890 18.2784 41.9372 26.6521 0 -1204.820415 5.034E-9 4.78E-5 16.1461999,-0.7227241,-15.4234758,-16.0158759,-0.0985549,0.0717291 C01 [X(C24H19N1O3)] 0.7817767 0.3830214 -0.0040602 @ -0.000034168 0.000098585 0.000012985 -0.000148105 -0.000131946 0.000010726 -0.000035082 -0.000063491 0.000010168 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0.000001259 0.000017268 0.000009798 -0.000000245 0.000015305 -0.000009703 0.000000678 0.000000639 -0.000001990 0.000001259 -0.000011634 0.000002378 0.000000220 -0.000014585 -0.000007106 0.000007143 -0.000006602 -0.000001137 0.000027928 0.000002238 0.000005873 0.000001335 -0.000004917 -0.000000354 0.000000327 -0.000006422 -0.000002417 0.000002200 0.000001197 0.000002621 -0.000010708 0.000013081 0.000014100 -0.000010688 0.000007398 -0.000005313 -0.000001663 -0.000018798 0.000008640 0.000000015 -0.000019100 -0.000013651 -0.000000504 -0.000026842 -0.000020844 0.000001214 -0.000015235 -0.000008763 -0.000000704 -0.000026539 -0.000017923 0.000001943 350.26169999999973 AuxInfo=1/0/N:19,28,15,18,21,16,17,22,23,13,14,25,26,12,10,9,11,20,7,24,5,6,8,27,4,3,2,1/E:(6,7)(8,9)(10,11)(12,13)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3,25.2,26.1/rA:47OOO1N2C3C3C3C3C3C3C3C3C3C3C3C3C3C3CC3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s1s5;;s1s4s7;;s5s9;;s6;s7;s7;s9s12;s11s13;s11s14;s11;s9;;s18s20;s20;s20;;s22s24;s23s24;s2s3s24;s2;s10;s12;s13;s14;s15;s16;s17;s18;s19;s19;s19;s21;s22;s23;s25;s26;s28;s28;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2026 CBGUSER 000086649 EM64L-G09RevD.01 17-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 135 C1[X(C24H19NO3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 350.26169999999973 0 1 AuxInfo=1/0/N:19,28,15,18,21,16,17,22,23,13,14,25,26,12,10,9,11,20,7,24,5,6,8,27,4,3,2,1/E:(6,7)(8,9)(10,11)(12,13)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3,25.2,26.1/rA:47OOO1N2C3C3C3C3C3C3C3C3C3C3C3C3C3C3CC3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s1s5;;s1s4s7;;s5s9;;s6;s7;s7;s9s12;s11s13;s11s14;s11;s9;;s18s20;s20;s20;;s22s24;s23s24;s2s3s24;s2;s10;s12;s13;s14;s15;s16;s17;s18;s19;s19;s19;s21;s22;s23;s25;s26;s28;s28;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-27035.inp" -scrdir="/scratch/" chk=000086649-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 000086649 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 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000235 0.000048 0.022589 0.005437 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -8.923497e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2080.7574927758 318 748 318 97 97 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 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 0 350.26169999999973 AuxInfo=1/0/N:19,28,15,18,21,16,17,22,23,13,14,25,26,12,10,9,11,20,7,24,5,6,8,27,4,3,2,1/E:(6,7)(8,9)(10,11)(12,13)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3,25.2,26.1/rA:47OOO1N2C3C3C3C3C3C3C3C3C3C3C3C3C3C3CC3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s1s5;;s1s4s7;;s5s9;;s6;s7;s7;s9s12;s11s13;s11s14;s11;s9;;s18s20;s20;s20;;s22s24;s23s24;s2s3s24;s2;s10;s12;s13;s14;s15;s16;s17;s18;s19;s19;s19;s21;s22;s23;s25;s26;s28;s28;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 14.145052 0.000000 13.884041 2.331608 0.000000 2.324941 13.897642 14.023909 0.000000 2.292953 15.253118 15.296612 1.416690 0.000000 1.412178 15.396628 15.223235 2.315750 1.423498 0.000000 2.475838 11.786019 11.699406 2.515457 3.623515 3.615458 0.000000 1.444048 13.213508 13.154268 1.331683 2.189259 2.244028 1.454897 0.000000 4.188494 17.678719 17.710714 3.797856 2.427317 2.796399 6.016420 4.563335 0.000000 3.627562 16.452690 16.592076 2.570592 1.411470 2.455668 4.982882 3.577243 1.414865 0.000000 5.158885 8.986177 8.836950 5.245214 6.467603 6.431502 2.862916 4.317563 8.875082 7.792226 0.000000 2.535125 16.676374 16.407110 3.654120 2.484088 1.399114 4.938714 3.622675 2.496928 2.898700 7.690984 0.000000 2.863023 11.383475 11.030707 3.777342 4.652315 4.241974 1.421244 2.510690 6.913929 6.060194 2.472069 5.376528 0.000000 3.782158 10.902575 11.063044 2.996740 4.358325 4.724782 1.425568 2.485336 6.779200 5.561705 2.465150 6.107996 2.454585 0.000000 3.746793 17.762232 17.605590 4.192038 2.797176 2.382883 5.976431 4.558122 1.431692 2.462798 8.810402 1.413788 6.607131 6.986610 0.000000 4.267507 10.048113 9.632629 4.958819 5.971670 5.642145 2.446824 3.788892 8.284068 7.366111 1.427027 6.777347 1.404488 2.817079 8.010883 0.000000 4.929185 9.507991 9.675207 4.396165 5.745848 6.011433 2.453348 3.773323 8.170784 6.962226 1.429805 7.367595 2.828005 1.400548 8.323768 2.444292 0.000000 6.579202 7.590045 7.370507 6.696728 7.933541 7.879149 4.328904 5.783769 10.342033 9.251732 1.466952 9.114317 3.793737 3.828240 10.260951 2.490439 2.552942 0.000000 5.707731 19.004334 19.119793 5.114900 3.832463 4.315533 7.455272 6.012627 1.519814 2.551694 10.298124 3.869572 8.410022 8.110368 2.549157 9.768189 9.510531 11.763053 0.000000 9.072166 5.072890 5.155298 8.933809 10.251859 10.331461 6.728647 8.167968 12.678429 11.503733 3.913293 11.603844 6.326310 5.946411 12.703206 5.025504 4.548003 2.538976 14.047455 0.000000 7.675477 6.493678 6.606428 7.466604 8.789790 8.905001 5.292538 6.721741 11.216924 10.036252 2.538953 10.198416 5.002638 4.478518 11.268574 3.791798 3.080485 1.373142 12.580755 1.467910 0.000000 9.591106 4.849896 4.300553 9.765702 11.012665 10.923724 7.404841 8.859558 13.420105 12.326389 4.545642 12.119173 6.746654 6.845418 13.306378 5.357790 5.488160 3.079146 14.841750 1.429067 2.552919 0.000000 10.133109 4.183776 4.885527 9.731619 11.101268 11.324332 7.710874 9.108962 13.522198 12.278478 5.025363 12.642749 7.492477 6.743375 13.667075 6.266591 5.359850 3.791393 14.829974 1.427468 2.490186 2.445738 0.000000 11.868894 2.397095 2.441936 11.793223 13.110091 13.156952 9.569080 11.014874 15.536111 14.362859 6.725479 14.404013 9.067177 8.803751 15.534972 7.708072 7.404063 5.289867 16.907134 2.859746 4.326637 2.452857 2.445113 0.000000 10.987629 3.705968 2.898901 11.155633 12.411279 12.324399 8.806241 10.261065 14.820740 13.719401 5.945706 13.513195 8.137941 8.218457 14.706834 6.743554 6.846537 4.478781 16.238901 2.463474 3.828384 1.402358 2.815784 1.422042 0.000000 11.469290 2.778352 3.715626 11.130308 12.494541 12.685969 9.070525 10.482275 14.917641 13.680562 6.326439 13.989920 8.772358 8.138578 15.038848 7.492619 6.749416 5.002570 16.232212 2.472046 3.794113 2.829253 1.405453 1.418989 2.451492 0.000000 13.323277 1.401920 1.257270 13.280016 14.594204 14.623310 11.044217 12.492472 17.019634 15.849816 8.193321 15.857819 10.504492 10.290988 17.003472 9.130810 8.891325 6.746681 18.393617 4.346228 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1.099128 3.489715 2.623864 4.862095 4.634092 4.028317 6.329830 8.286192 9.685875 10.510064 6.234957 4.624847 12.149038 4.693769 2.136158 3.100135 12.844089 12.847776 12.105590 0.000000 9.014992 5.817409 4.946588 9.432316 10.604973 10.385841 6.982331 8.422268 12.977654 11.959542 4.197507 11.516640 6.152017 6.625815 12.758087 4.747620 5.351798 2.804572 14.434541 2.193239 2.803578 1.094882 3.445717 3.437397 2.157092 3.924021 4.653891 7.082548 12.288604 11.536318 6.765849 7.528239 13.678760 4.303056 5.437742 2.133345 14.992522 14.994773 14.588700 3.877418 0.000000 9.996236 4.823875 5.847040 9.348542 10.747771 11.104121 7.529227 8.863267 13.144751 11.850833 5.060075 12.459606 7.515747 6.415408 13.400263 6.413590 5.093367 4.055303 14.392588 2.181014 2.682297 3.440200 1.096814 3.437019 3.912598 2.167294 4.711629 6.278632 11.785738 12.852866 8.522818 6.763315 14.461052 6.739328 4.304594 4.691421 15.039250 15.042784 14.213644 2.342862 4.355817 0.000000 11.513503 4.044197 2.556373 11.864734 13.070967 12.882364 9.448129 10.895674 15.456884 14.410501 6.620204 14.014355 8.650493 8.985562 15.255995 7.246039 7.647360 5.172357 16.903243 3.461845 4.728507 2.180029 3.910587 2.167824 1.095040 3.434289 2.668143 5.027555 14.693514 14.019021 9.249600 9.812556 16.177000 6.767982 7.531482 4.627481 17.465828 17.468356 17.024520 5.617315 2.498621 5.007385 0.000000 12.301142 2.416466 4.023387 11.807790 13.195384 13.473490 9.865881 11.247044 15.605453 14.329927 7.204042 14.803043 9.670932 8.841977 15.802454 8.434084 7.479586 5.949106 16.876481 3.464618 4.668334 3.922476 2.178724 2.173308 3.439320 1.093278 2.767492 3.816874 14.287185 15.122955 10.603460 9.251833 16.848335 8.525490 6.773949 6.234658 17.514467 17.518150 16.715065 4.708330 5.017183 2.506624 4.329822 0.000000 15.898701 2.131476 2.704628 15.764693 17.100934 17.181522 13.592170 15.030423 19.525546 18.324867 10.764144 18.430588 13.097822 12.773777 19.554986 11.733785 11.377950 9.336720 20.872422 6.894164 8.337683 6.432818 6.140560 4.103415 5.132803 4.761047 2.727347 1.103088 18.390339 18.588500 13.866038 13.337254 20.550936 11.491414 10.853931 9.183456 21.519556 21.448771 20.805675 8.729466 7.263652 6.814067 5.093338 4.428865 0.000000 16.112860 2.057209 3.789423 15.749814 17.126372 17.336645 13.721223 15.131544 19.544487 18.284558 10.959907 18.637209 13.383395 12.768073 19.688819 12.065512 11.387526 9.591859 20.833706 7.057468 8.438804 6.906455 6.027760 4.453954 5.745905 4.650750 3.316486 1.099070 18.256006 18.884797 14.235778 13.215346 20.718217 11.961522 10.730875 9.616708 21.463197 21.467379 20.683788 8.636184 7.871254 6.475125 5.975119 3.969544 1.816757 0.000000 15.897051 2.131487 2.702984 15.764043 17.099812 17.179815 13.591444 15.029454 19.523955 18.323773 10.763949 18.428414 13.096576 12.773899 19.552899 11.732750 11.378432 9.336733 20.870858 6.893603 8.337100 6.431600 6.140597 4.102792 5.131430 4.761264 2.726408 1.103084 18.389657 18.585943 13.864258 13.337818 20.548547 11.489890 10.855367 9.184069 21.443369 21.521402 20.804552 8.728256 7.261896 6.814502 5.091301 4.429822 1.796348 1.816781 0.000000 C24H19NO3 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 0 350.26169999999973 AuxInfo=1/0/N:19,28,15,18,21,16,17,22,23,13,14,25,26,12,10,9,11,20,7,24,5,6,8,27,4,3,2,1/E:(6,7)(8,9)(10,11)(12,13)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3,25.2,26.1/rA:47OOO1N2C3C3C3C3C3C3C3C3C3C3C3C3C3C3CC3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s1s5;;s1s4s7;;s5s9;;s6;s7;s7;s9s12;s11s13;s11s14;s11;s9;;s18s20;s20;s20;;s22s24;s23s24;s2s3s24;s2;s10;s12;s13;s14;s15;s16;s17;s18;s19;s19;s19;s21;s22;s23;s25;s26;s28;s28;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.1825921 0.0349189 0.0339321 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= 21321 NPrTT= 110391 LenC2= 13756 LenP2D= 42736. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 318 RedAO= T EigKep= 5.34D-04 NBF= 318 NBsUse= 318 1.00D-06 EigRej= -1.00D+00 NBFU= 318 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= 276 276 276 276 276 MxSgAt= 47 MxSgA2= 47. 1 Closed 1 0 1 -1204.41220905239 -1204.53947198868 -0.127262936289 -1204.62309484963 -0.083622860945 -1203.96235821127 0.660736638354 -1204.76238883358 -0.800030622312 -1204.81012466767 -0.047735834090 -1204.81943321150 -0.009308543830 -1204.82018869621 -0.000755484709 -1204.82026497469 -0.000076278478 -1204.82027960252 -0.000014627828 -1204.82040503423 -0.000125431709 -1204.82041477809 -0.000009743861 -1204.82041239570 0.000002382389 -1204.82041506753 -0.000002671833 -1204.82041515325 -0.000000085716 -1204.82041515599 -0.000000002740 -1204.82041515608 -0.000000000089 -1204.82041515618 -0.000000000099 -1204.82041516 18 1.198887229969e+03 -6.966789294012e+03 2.482324156110e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 326356 IEndB= 326356 NGot= 939524096 MDV= 939315823 LenX= 939315823 LenY= 939214258 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= 939523304 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= 530000000 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= 2.14D-14 1.00D-09 XBig12= 3.57D+03 5.53D+01. AX will form 141 AO Fock derivatives at one time. 141 vectors produced by pass 1 Test12= 2.14D-14 1.00D-09 XBig12= 4.63D+02 3.71D+00. 141 vectors produced by pass 2 Test12= 2.14D-14 1.00D-09 XBig12= 2.06D+00 1.26D-01. 141 vectors produced by pass 3 Test12= 2.14D-14 1.00D-09 XBig12= 1.22D-03 2.80D-03. 113 vectors produced by pass 4 Test12= 2.14D-14 1.00D-09 XBig12= 2.30D-07 4.54D-05. 20 vectors produced by pass 5 Test12= 2.14D-14 1.00D-09 XBig12= 2.50D-11 3.00D-07. 2 vectors produced by pass 6 Test12= 2.14D-14 1.00D-09 XBig12= 3.96D-15 4.73D-09. InvSVY: IOpt=1 It= 1 EMax= 5.68D-14 Solved reduced A of dimension 699 with 144 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 424.18 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 903.481 -4.921 254.843 -0.059 0.064 114.217 1486.618 -14.008 601.398 -0.002 0.198 173.529 (Enter /mnt/data/applications/G09/g09/l716.exe) PT5262.400S 2017-06-17T19:02:03.000+02:00 -18.83559 -18.80650 -18.75731 -14.01155 -10.02724 -10.00077 -9.96998 -9.95037 -9.94499 -9.93752 -9.93506 -9.93379 -9.93009 -9.92554 -9.92364 -9.92294 -9.92193 -9.92081 -9.91974 -9.91955 -9.91948 -9.91914 -9.91906 -9.91840 -9.91835 -9.91644 -9.91411 -9.89746 -1.03131 -1.00520 -0.92696 -0.85909 -0.80209 -0.79617 -0.78628 -0.74844 -0.72493 -0.70674 -0.69190 -0.68982 -0.68856 -0.67342 -0.65258 -0.63153 -0.60611 -0.57816 -0.57207 -0.56027 -0.55660 -0.54231 -0.53433 -0.51701 -0.50968 -0.48453 -0.47902 -0.46150 -0.45080 -0.44543 -0.43553 -0.42268 -0.42140 -0.41915 -0.41326 -0.41017 -0.40564 -0.40164 -0.39491 -0.38905 -0.38584 -0.38268 -0.37730 -0.37492 -0.36605 -0.36308 -0.35241 -0.34901 -0.34212 -0.33800 -0.33720 -0.32872 -0.32184 -0.31637 -0.31420 -0.31172 -0.30581 -0.30326 -0.29980 -0.28504 -0.25685 -0.25670 -0.24163 -0.24137 -0.23997 -0.22797 -0.22199 -0.21907 -0.19318 -0.11343 -0.08086 -0.05325 -0.04866 -0.04549 -0.03450 -0.02189 0.01270 0.03946 0.04254 0.05820 0.07895 0.08353 0.08626 0.08964 0.09441 0.09715 0.09738 0.10378 0.10983 0.11345 0.12665 0.13233 0.14164 0.14350 0.14478 0.15214 0.15313 0.15504 0.15728 0.16331 0.16866 0.17072 0.17304 0.17307 0.17628 0.18066 0.19476 0.20126 0.20378 0.20907 0.21605 0.22100 0.22498 0.23055 0.23846 0.24085 0.24329 0.24744 0.24961 0.25412 0.25775 0.26508 0.26630 0.26829 0.27207 0.27599 0.28275 0.28670 0.28774 0.30224 0.30306 0.30800 0.30927 0.31073 0.31578 0.32121 0.32559 0.33107 0.33422 0.34140 0.34458 0.34570 0.35074 0.35452 0.35917 0.35949 0.36467 0.36752 0.37239 0.37302 0.37590 0.37823 0.38347 0.38437 0.38818 0.39409 0.39513 0.39940 0.40242 0.41039 0.41650 0.41783 0.42429 0.43030 0.43074 0.43112 0.43822 0.43895 0.44858 0.45062 0.46251 0.46963 0.47492 0.48269 0.48963 0.49117 0.49723 0.49869 0.50562 0.52328 0.53468 0.53689 0.54728 0.55135 0.57536 0.58795 0.60633 0.61286 0.61602 0.62676 0.63673 0.64472 0.64930 0.65097 0.65246 0.66750 0.67638 0.68780 0.70459 0.70763 0.71001 0.72613 0.73571 0.75501 0.76384 0.76880 0.76940 0.81166 0.82309 0.82395 0.82539 0.85157 0.86186 0.87767 0.88392 0.89753 0.91077 0.92338 0.93618 0.94451 0.94524 0.95499 0.96038 0.96569 0.97089 0.98616 1.00472 1.01942 1.03873 1.04361 1.04454 1.04878 1.05356 1.06324 1.06478 1.07597 1.08126 1.08648 1.10339 1.12923 1.14894 1.16017 1.17327 1.19319 1.20142 1.23308 1.24817 1.26344 1.27623 1.28912 1.31608 1.34672 1.35095 1.39447 1.42331 1.45448 1.47314 1.49032 1.51792 1.66184 1.74219 1.78680 22.25299 22.34060 22.39711 22.47099 22.48306 22.50668 22.52016 22.53884 22.56160 22.56459 22.57147 22.58008 22.60911 22.64058 22.64731 22.66942 22.69044 22.69242 22.73712 22.74474 22.75579 22.76946 22.77512 22.79799 31.55205 41.50913 41.52950 41.55580 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 O O O N C C C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H -0.267716 -0.289297 -0.255028 -0.062364 0.044077 0.231783 0.324620 0.053304 0.472875 -0.539670 0.518752 -0.362398 -0.373809 -0.391003 -0.334593 -0.413142 -0.389822 -0.326519 -0.818543 0.528192 -0.326614 -0.389361 -0.404858 0.231955 -0.364892 -0.347510 0.164855 -0.500587 0.259572 0.252355 0.263374 0.271429 0.234453 0.230809 0.226980 0.220585 0.231566 0.231550 0.229028 0.220594 0.227396 0.230545 0.269246 0.271727 0.242399 0.231273 0.242431 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 O O O N C C C C C C C C C C C C C C C C C C C C C C C C -0.267716 -0.289297 -0.255028 -0.062364 0.044077 0.231783 0.324620 0.053304 0.472875 -0.280098 0.518752 -0.110042 -0.110435 -0.119574 -0.100140 -0.182333 -0.162842 -0.105934 -0.126399 0.528192 -0.106020 -0.161965 -0.174314 0.231955 -0.095646 -0.075783 0.164855 0.215516 0.00000 -7.80579983e-01 -3.85449949e-01 2.57890892e-03 9.03481318e+02 -4.92142443e+00 2.54843200e+02 -5.85132960e-02 6.40911008e-02 1.14216699e+02 -2.6310 -1.2825 -0.0017 0.0009 0.0019 2.1738 13.8745 18.6516 26.1096 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 13.8313 18.5963 26.1086 36.9885 53.6827 56.7233 64.8188 72.7581 77.7700 102.3034 121.8214 123.8696 135.3107 145.8299 183.9491 194.9709 222.9018 260.9601 274.2130 287.4688 306.0530 311.2041 337.9365 366.9811 384.4382 393.1697 407.4219 408.1355 435.6902 450.1250 478.4403 492.2227 498.4928 535.6546 540.6430 595.5900 596.5388 629.4333 630.8945 636.6641 676.3948 679.7158 680.0116 744.6404 745.6785 752.8701 758.9073 767.2973 802.2924 811.4267 822.0040 836.0322 846.9941 847.1229 852.6120 863.7986 867.5045 892.1274 909.2992 921.5288 930.7472 949.1587 971.8694 976.1338 985.8760 991.8631 996.0713 999.5208 1003.5341 1007.9971 1014.1172 1049.4998 1067.9113 1112.8784 1113.3205 1119.0626 1121.4138 1135.6094 1148.1364 1173.6978 1188.1371 1194.8624 1205.7994 1234.3745 1246.4477 1262.1623 1268.9793 1278.6741 1293.8366 1302.8784 1321.2905 1330.8775 1374.9834 1382.4854 1392.5507 1402.0825 1423.0271 1424.2433 1425.2470 1433.3141 1452.1242 1461.3441 1463.8424 1471.7308 1475.7630 1486.3510 1502.8290 1549.4210 1559.3361 1565.0774 1603.6021 1609.5375 1618.4472 1620.7395 1627.2208 1645.0698 2978.7771 3003.3137 3056.3794 3088.0753 3094.4154 3104.4504 3104.9821 3126.3015 3126.6144 3133.0354 3139.8456 3140.7406 3147.0699 3160.6798 3162.6984 3164.5789 3170.0716 3175.7164 3178.0708 5.5727 4.7446 5.6698 5.3199 3.9674 1.0702 4.1985 5.5902 4.3432 1.3966 7.7033 2.4407 4.6734 3.7215 3.3335 4.5837 4.8034 4.6527 4.3670 5.5299 4.7114 4.0526 5.0099 3.9694 4.6449 5.5129 2.8832 2.8652 3.1158 5.6886 6.1386 2.9650 5.0030 6.6511 2.9537 5.9692 3.3236 7.0323 6.9868 6.9632 5.2508 6.3289 4.5078 3.4154 6.4441 4.8079 5.7488 4.0101 5.9069 1.3457 5.7562 1.5049 10.8086 1.2910 1.3297 1.7226 4.2342 1.3867 2.1293 8.1372 2.9649 1.3372 1.2344 8.9271 1.3813 1.3744 1.3512 1.2916 1.5091 3.1358 2.6006 1.5349 4.6328 2.1808 1.2640 1.4586 1.5393 2.0437 1.4700 1.9521 1.1655 1.2443 2.4378 2.9658 1.6993 2.7906 2.2524 2.0941 2.3067 1.4106 1.5952 1.3614 4.2885 4.2035 3.2991 1.2531 2.0744 1.7574 3.5343 3.9887 1.0497 2.0058 1.0520 1.0452 2.7474 1.4400 2.7641 5.8592 7.0428 6.6851 5.5183 7.7950 8.7865 6.8185 7.2925 5.6233 1.0375 1.0296 1.0977 1.0985 1.0918 1.1044 1.0861 1.0900 1.0896 1.0896 1.0875 1.0877 1.1046 1.0930 1.0963 1.0958 1.0957 1.0960 1.0947 0.0006 0.0010 0.0023 0.0043 0.0067 0.0020 0.0104 0.0174 0.0155 0.0086 0.0674 0.0221 0.0504 0.0466 0.0665 0.1027 0.1406 0.1867 0.1935 0.2692 0.2600 0.2312 0.3371 0.3150 0.4045 0.5021 0.2820 0.2812 0.3485 0.6791 0.8279 0.4233 0.7325 1.1244 0.5087 1.2476 0.6968 1.6415 1.6385 1.6630 1.4154 1.7228 1.2281 1.1158 2.1111 1.6056 1.9508 1.3910 2.2402 0.5220 2.2916 0.6197 4.5686 0.5459 0.5695 0.7573 1.8774 0.6503 1.0373 4.0714 1.5133 0.7098 0.6870 5.0116 0.7910 0.7966 0.7898 0.7603 0.8954 1.8772 1.5758 0.9961 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