Gaussian 09 GINC-KIMIK2073 CBGUSER 000189745 EM64L-G09RevD.01 24-Oct-2017 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 306.1629999999998 0 1 AuxInfo=1/0/N:23,17,18,20,21,16,12,19,15,22,13,10,11,9,14,8,5,6,7,3,4,2,1/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,6.3,8.3,9.3,10.3,17.1,18.1/rA:42OOOOO1O1ONCCCCCCC3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s1;s3s9;s4s9;s2s10;s8s11;s1s2;s14;s5s13;s15;s15;s6s8;s17;s18;s7s20s21;s19;s9;s10;s11;s12;s12;s13;s14;s8;s3;s4;s16;s17;s18;s20;s21;s23;s23;s23;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-16251.inp" -scrdir="/scratch/" chk=000189745.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 000189745 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 16 16 16 16 16 16 16 14 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 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 2 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 (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 1 1 2 2 3 3 4 4 5 6 7 7 8 8 8 9 9 9 10 10 11 11 12 12 13 13 14 14 15 15 16 17 17 18 18 19 20 20 21 21 23 23 23 9 14 12 14 10 32 11 33 16 19 22 42 13 19 31 10 11 24 12 25 13 26 27 28 16 29 15 30 17 18 34 20 35 21 36 23 22 37 22 38 39 40 41 1.445 1.4459 1.4404 1.4347 1.4332 0.9799 1.428 0.9984 1.2085 1.2196 1.3721 0.9891 1.4739 1.4116 1.0243 1.5491 1.544 1.1116 1.5405 1.1118 1.5573 1.1199 1.105 1.1054 1.5374 1.1351 1.5006 1.1086 1.4028 1.4062 1.0999 1.3957 1.0979 1.3908 1.0949 1.4992 1.4031 1.0849 1.4065 1.0879 1.1022 1.103 1.0966 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 12 10 11 22 13 13 19 1 1 1 10 10 11 3 3 3 9 9 12 4 4 4 9 9 13 2 2 2 10 10 27 8 8 8 11 11 16 1 1 1 2 2 15 14 14 17 5 5 13 15 15 20 15 15 21 6 6 8 17 17 22 18 18 22 7 7 20 19 19 19 39 39 40 1 2 3 4 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 23 23 23 14 14 32 33 42 19 31 31 10 11 24 11 24 24 9 12 25 12 25 25 9 13 26 13 26 26 10 27 28 27 28 28 11 16 29 16 29 29 2 15 30 15 30 30 17 18 18 13 34 34 20 35 35 21 36 36 8 23 23 22 37 37 22 38 38 20 21 21 39 40 41 40 41 41 114.6195 113.2673 110.7788 109.7546 112.3321 119.1802 113.9863 120.2012 108.806 102.1763 109.8172 112.4753 110.7544 112.4223 108.1072 103.9602 110.8298 110.6875 111.2173 111.7528 109.3524 110.1362 103.9116 111.8859 111.3364 109.9262 109.9855 110.3159 102.7516 111.5429 112.2934 109.6171 112.2224 108.451 108.8546 111.0249 109.5189 106.5871 107.1459 105.2747 109.5519 108.8105 110.4075 115.2486 118.5632 120.9336 120.5031 120.9997 123.263 115.7198 120.2078 120.1145 119.6729 120.2716 119.3503 120.3779 120.6978 124.0449 115.1831 118.2687 120.3854 121.3416 118.2807 121.9384 119.7807 122.4098 115.1282 122.4606 110.1274 110.3753 114.3959 106.5432 107.1725 107.879 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 14 14 14 9 9 9 14 14 14 12 12 12 32 32 32 33 33 33 42 42 19 19 19 31 31 31 13 13 31 31 1 1 1 11 11 11 24 24 24 1 1 1 10 10 10 24 24 24 3 3 3 9 9 9 25 25 25 4 4 4 9 9 9 26 26 26 8 8 11 11 29 29 1 1 2 2 30 30 14 14 18 18 14 14 17 17 15 15 35 35 15 15 36 36 6 6 6 8 8 8 17 17 37 37 18 18 38 38 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 4 4 4 7 7 8 8 8 8 8 8 8 8 8 8 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 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 15 15 17 17 17 17 18 18 18 18 19 19 19 19 19 19 20 20 20 20 21 21 21 21 9 9 9 14 14 14 12 12 12 14 14 14 10 10 10 11 11 11 22 22 13 13 13 13 13 13 19 19 19 19 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 16 16 16 16 16 16 15 15 15 15 15 15 17 17 17 17 18 18 18 18 20 20 20 20 21 21 21 21 23 23 23 23 23 23 22 22 22 22 22 22 22 22 10 11 24 2 15 30 10 27 28 1 15 30 9 12 25 9 13 26 20 21 11 16 29 11 16 29 6 23 6 23 3 12 25 3 12 25 3 12 25 4 13 26 4 13 26 4 13 26 2 27 28 2 27 28 2 27 28 8 16 29 8 16 29 8 16 29 5 34 5 34 5 34 17 18 17 18 17 18 20 35 20 35 21 36 21 36 22 37 22 37 22 38 22 38 39 40 41 39 40 41 7 21 7 21 7 20 7 20 -56.7148 -175.8333 64.6598 62.6924 178.4171 -57.0966 58.324 -65.1316 178.0708 -62.6639 -176.0139 56.5756 88.3463 -153.9902 -33.7806 -36.1997 87.1388 -155.165 2.5275 -177.8971 -110.9592 126.0248 10.4339 40.5729 -82.443 161.966 -15.2314 167.779 -164.973 18.0373 161.773 48.5201 -76.3384 -85.7684 160.9787 36.1202 40.973 -72.2799 162.8616 53.9017 -68.3947 168.1546 -62.5958 175.1078 51.6571 171.5615 49.2652 -74.1855 -165.6867 -42.9511 80.5506 -49.8249 72.9107 -163.5876 74.7293 -162.5351 -39.0334 -21.5181 100.036 -142.5296 100.3293 -138.1166 -20.6822 -135.4282 -13.8741 103.5603 156.2847 -25.1877 32.5481 -148.9242 -86.6597 91.868 64.809 -115.1347 179.383 -0.5607 -56.0116 124.0447 179.3988 -1.4008 -0.6573 178.5431 -179.1762 0.6676 0.8812 -179.275 -0.1113 -179.3692 -179.3152 1.4269 -0.3223 179.5222 179.8355 -0.32 -27.4888 89.8735 -148.2525 149.3872 -93.2505 28.6235 -179.7732 0.6824 -0.5227 179.9329 179.9594 -0.4655 0.1113 179.6865 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 235 252 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 42 42 42 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= 15576 NPrTT= 79941 LenC2= 13672 LenP2D= 43293. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 268 RedAO= T EigKep= 6.48D-04 NBF= 268 NBsUse= 268 1.00D-06 EigRej= -1.00D+00 NBFU= 268 Using GEDIIS/GDIIS optimizer. local minimum Step number 16 out of a maximum of 235 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00081 0.00256 0.00397 0.00445 0.00581 0.00755 0.00883 0.01090 0.01215 0.01255 0.01420 0.01571 0.01883 0.02025 0.02035 0.02055 0.02071 0.02093 0.02105 0.02118 0.02124 0.02141 0.02538 0.03560 0.03710 0.03915 0.04144 0.04270 0.04722 0.04821 0.05041 0.05204 0.05446 0.05801 0.06131 0.06725 0.06771 0.06890 0.07055 0.07209 0.07566 0.07673 0.08233 0.10186 0.10574 0.11494 0.12764 0.14579 0.15197 0.15504 0.15873 0.15987 0.15998 0.16000 0.16002 0.16012 0.16047 0.16273 0.16348 0.16735 0.17459 0.18024 0.18457 0.18753 0.20019 0.20499 0.21105 0.21987 0.22284 0.22926 0.22977 0.24157 0.24468 0.24917 0.25061 0.25672 0.26740 0.27624 0.27759 0.28280 0.29478 0.30319 0.31656 0.32147 0.32398 0.32458 0.32703 0.32734 0.33022 0.33108 0.33143 0.33359 0.33451 0.33807 0.33972 0.34118 0.34276 0.35030 0.35218 0.35432 0.36821 0.38705 0.39098 0.40195 0.40737 0.41321 0.41731 0.42167 0.43436 0.43963 0.45003 0.45306 0.45639 0.47472 0.49075 0.49950 0.50439 0.51465 0.88616 0.98582 RFO step: Lambda=-3.78995697D-08. 1 2 0.00064026 0.00000056 0.00000058 0.00000020 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 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 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 2.80928 2.80848 2.79162 2.74090 2.77539 1.86906 2.78161 1.88529 2.36635 2.40039 2.65649 1.86977 2.76388 2.62509 1.93286 2.92918 2.90009 2.10106 2.91379 2.09442 2.95949 2.08889 2.09918 2.07821 2.90161 2.10581 2.85026 2.11069 2.67645 2.67502 2.11410 2.66528 2.07245 2.66216 2.06587 2.87488 2.67814 2.07506 2.67161 2.06693 2.08290 2.08890 2.08518 1.93488 1.92514 1.91714 1.84492 1.93480 2.12337 2.03299 2.09975 1.90220 1.82870 1.92599 1.99028 1.88920 1.92686 1.93210 1.83925 1.95525 1.91295 1.90262 1.92087 1.90861 1.93084 1.85188 1.97367 1.92289 1.87181 1.93407 1.92248 1.85044 1.90683 1.94018 1.90928 1.96790 1.92016 1.83152 1.95303 1.92537 1.85892 1.92235 1.89006 1.85140 1.93408 1.90326 1.96089 2.07075 2.12533 2.08704 2.16894 2.12788 1.98628 2.09980 2.09695 2.08633 2.10366 2.07851 2.10099 2.12423 2.14078 2.01801 2.08696 2.09261 2.10356 2.08617 2.12076 2.07623 2.14153 2.03893 2.10273 1.90793 1.89569 1.97769 1.87849 1.90461 1.89690 -1.01441 3.13202 1.05788 1.09617 -3.06950 -0.96109 1.02292 -1.08918 3.13009 -1.08293 3.10921 0.94202 1.51085 -2.70549 -0.61684 -0.64625 1.53869 -2.71984 0.02353 -3.11628 -2.01104 2.07861 0.08514 0.88320 -1.31034 2.97938 -0.12044 3.00245 -3.00538 0.11750 2.95944 0.93795 -1.16546 -1.28753 2.97416 0.87075 0.86428 -1.15721 3.02257 0.94986 -1.21006 2.97880 -1.12854 2.99473 0.90041 3.02341 0.86349 -1.23083 -3.02814 -0.90682 1.20196 -0.94850 1.17282 -3.00160 1.14378 -3.01808 -0.90931 -0.49518 1.68049 -2.53648 1.65247 -2.45505 -0.38883 -2.50740 -0.33173 1.73448 2.59792 -0.55707 0.39595 -2.75904 -1.70936 1.41883 1.09769 -2.05638 -3.07523 0.05388 -0.94131 2.18781 3.13298 -0.02440 0.00359 3.12940 -3.13082 0.00288 -0.00182 3.13188 -0.00492 -3.13497 -3.13082 0.02231 0.00141 3.13649 -3.13219 0.00289 -0.79206 1.25302 -2.92040 2.36844 -1.86967 0.24010 -3.13523 0.00451 -0.00525 3.13449 3.13709 -0.00276 0.00184 -3.13801 0.00003 0.00004 0.00002 0.00002 0.00002 0.00000 -0.00002 -0.00003 0.00004 0.00004 0.00000 -0.00001 0.00001 -0.00002 0.00001 0.00003 -0.00002 -0.00001 0.00001 -0.00001 0.00003 -0.00001 0.00000 0.00000 0.00001 -0.00002 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 0.00002 0.00000 0.00001 0.00002 0.00001 0.00001 0.00000 0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00001 -0.00002 0.00000 0.00001 -0.00003 0.00002 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00004 -0.00002 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 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-0.00055 -0.00010 0.00014 0.00040 0.00063 -0.00003 -0.00009 -0.00007 0.00008 0.00002 0.00004 0.00005 -0.00001 0.00001 0.00007 0.00007 0.00015 0.00002 0.00001 0.00010 0.00006 0.00005 0.00013 0.00003 0.00007 0.00008 0.00006 0.00010 0.00011 0.00003 0.00007 0.00008 0.00013 0.00010 0.00013 0.00018 0.00015 0.00018 0.00003 0.00000 0.00003 0.00040 0.00036 0.00044 0.00040 0.00044 0.00039 0.00001 -0.00004 0.00010 0.00004 0.00004 -0.00001 -0.00002 0.00004 0.00004 0.00010 -0.00003 0.00003 -0.00008 -0.00002 0.00002 0.00000 -0.00004 -0.00005 0.00007 0.00002 0.00001 -0.00004 -0.00047 -0.00045 -0.00043 -0.00071 -0.00068 -0.00067 0.00002 -0.00004 0.00004 -0.00002 -0.00007 -0.00001 -0.00002 0.00004 0.00007 0.00010 0.00005 0.00006 0.00007 0.00000 -0.00006 -0.00006 0.00006 0.00006 0.00000 -0.00002 0.00002 -0.00008 0.00003 0.00008 -0.00009 -0.00002 0.00003 -0.00002 0.00012 -0.00001 -0.00001 0.00000 0.00000 -0.00006 0.00000 -0.00002 0.00002 0.00001 0.00002 0.00001 0.00000 0.00004 0.00000 0.00002 0.00003 0.00001 0.00001 0.00000 0.00004 -0.00001 0.00001 -0.00006 -0.00004 -0.00009 0.00002 0.00002 0.00003 -0.00027 0.00014 -0.00006 0.00006 0.00000 0.00001 0.00000 -0.00001 0.00004 0.00006 0.00000 0.00005 -0.00005 -0.00010 0.00002 -0.00007 0.00015 0.00009 -0.00013 -0.00005 -0.00003 0.00001 0.00000 0.00007 -0.00003 -0.00002 -0.00006 0.00003 0.00003 -0.00001 -0.00002 0.00005 0.00002 0.00003 -0.00002 0.00003 -0.00002 -0.00004 -0.00001 0.00001 0.00000 -0.00001 -0.00002 0.00003 0.00000 -0.00003 0.00003 0.00000 0.00000 0.00000 0.00004 -0.00005 0.00002 0.00001 0.00003 -0.00003 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00002 0.00006 0.00006 -0.00005 -0.00005 -0.00001 -0.00002 -0.00004 -0.00006 0.00010 0.00016 0.00012 0.00001 -0.00007 -0.00005 -0.00008 -0.00015 -0.00011 0.00013 0.00025 0.00017 0.00042 0.00050 0.00048 0.00019 0.00023 -0.00025 -0.00021 -0.00029 -0.00070 -0.00066 -0.00073 -0.00011 0.00012 0.00040 0.00063 0.00017 0.00005 0.00016 0.00021 0.00008 0.00020 0.00021 0.00008 0.00020 0.00010 0.00012 0.00022 0.00013 0.00015 0.00025 0.00013 0.00015 0.00025 -0.00014 -0.00010 -0.00010 -0.00003 0.00001 0.00000 -0.00012 -0.00008 -0.00009 -0.00013 -0.00016 -0.00012 -0.00009 -0.00012 -0.00008 -0.00024 -0.00027 -0.00023 0.00039 0.00046 0.00045 0.00053 0.00045 0.00053 0.00021 0.00014 0.00027 0.00020 0.00024 0.00017 -0.00004 0.00002 0.00003 0.00009 0.00001 0.00006 -0.00006 -0.00001 0.00001 0.00001 -0.00004 -0.00005 0.00005 0.00001 0.00000 -0.00004 -0.00181 -0.00184 -0.00177 -0.00204 -0.00207 -0.00200 0.00002 -0.00002 0.00002 -0.00002 -0.00005 -0.00001 -0.00001 0.00003 2.80935 2.80858 2.79168 2.74097 2.77546 1.86906 2.78155 1.88523 2.36641 2.40045 2.65649 1.86975 2.76391 2.62501 1.93289 2.92926 2.90000 2.10103 2.91382 2.09440 2.95961 2.08889 2.09918 2.07821 2.90161 2.10575 2.85025 2.11067 2.67646 2.67503 2.11412 2.66530 2.07245 2.66220 2.06586 2.87490 2.67817 2.07507 2.67162 2.06693 2.08294 2.08889 2.08519 1.93482 1.92510 1.91705 1.84494 1.93482 2.12340 2.03272 2.09989 1.90214 1.82876 1.92599 1.99029 1.88919 1.92686 1.93214 1.83931 1.95525 1.91300 1.90256 1.92077 1.90863 1.93077 1.85203 1.97376 1.92275 1.87176 1.93404 1.92249 1.85044 1.90690 1.94015 1.90926 1.96784 1.92019 1.83155 1.95302 1.92535 1.85896 1.92237 1.89009 1.85137 1.93411 1.90324 1.96086 2.07074 2.12534 2.08703 2.16893 2.12786 1.98631 2.09980 2.09691 2.08636 2.10366 2.07851 2.10099 2.12427 2.14073 2.01803 2.08697 2.09263 2.10353 2.08617 2.12076 2.07624 2.14153 2.03893 2.10272 1.90791 1.89575 1.97775 1.87844 1.90456 1.89689 -1.01443 3.13198 1.05782 1.09626 -3.06934 -0.96096 1.02292 -1.08925 3.13004 -1.08301 3.10906 0.94192 1.51098 -2.70524 -0.61667 -0.64583 1.53919 -2.71936 0.02372 -3.11605 -2.01129 2.07839 0.08485 0.88250 -1.31100 2.97864 -0.12055 3.00256 -3.00498 0.11814 2.95961 0.93800 -1.16530 -1.28732 2.97425 0.87095 0.86449 -1.15713 3.02276 0.94996 -1.20994 2.97903 -1.12841 2.99488 0.90066 3.02354 0.86364 -1.23058 -3.02828 -0.90692 1.20185 -0.94854 1.17282 -3.00159 1.14366 -3.01817 -0.90940 -0.49531 1.68033 -2.53660 1.65238 -2.45516 -0.38891 -2.50764 -0.33200 1.73426 2.59830 -0.55661 0.39641 -2.75851 -1.70891 1.41936 1.09790 -2.05624 -3.07496 0.05409 -0.94107 2.18798 3.13294 -0.02438 0.00362 3.12948 -3.13081 0.00294 -0.00188 3.13187 -0.00491 -3.13496 -3.13087 0.02226 0.00146 3.13650 -3.13219 0.00285 -0.79387 1.25118 -2.92218 2.36640 -1.87174 0.23809 -3.13521 0.00449 -0.00523 3.13447 3.13704 -0.00277 0.00183 -3.13798 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000045 0.000010 0.003735 0.000640 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -6.274078e-08 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 1 1 2 2 3 3 4 4 5 6 7 7 8 8 8 9 9 9 10 10 11 11 12 12 13 13 14 14 15 15 16 17 17 18 18 19 20 20 21 21 23 23 23 9 14 12 14 10 32 11 33 16 19 22 42 13 19 31 10 11 24 12 25 13 26 27 28 16 29 15 30 17 18 34 20 35 21 36 23 22 37 22 38 39 40 41 1.4866 1.4862 1.4773 1.4504 1.4687 0.9891 1.472 0.9977 1.2522 1.2702 1.4058 0.9894 1.4626 1.3891 1.0228 1.5501 1.5347 1.1118 1.5419 1.1083 1.5661 1.1054 1.1108 1.0997 1.5355 1.1143 1.5083 1.1169 1.4163 1.4156 1.1187 1.4104 1.0967 1.4088 1.0932 1.5213 1.4172 1.0981 1.4138 1.0938 1.1022 1.1054 1.1034 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 9 12 10 11 22 13 13 19 1 1 1 10 10 11 3 3 3 9 9 12 4 4 4 9 9 13 2 2 2 10 10 27 8 8 8 11 11 16 1 1 1 2 2 15 14 14 17 5 5 13 15 15 20 15 15 21 6 6 8 17 17 22 18 18 22 7 7 20 19 19 19 39 39 40 1 2 3 4 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 23 23 23 14 14 32 33 42 19 31 31 10 11 24 11 24 24 9 12 25 12 25 25 9 13 26 13 26 26 10 27 28 27 28 28 11 16 29 16 29 29 2 15 30 15 30 30 17 18 18 13 34 34 20 35 35 21 36 36 8 23 23 22 37 37 22 38 38 20 21 21 39 40 41 40 41 41 110.8605 110.3026 109.8443 105.706 110.8559 121.6602 116.4816 120.3069 108.988 104.7771 110.3509 114.0347 108.2429 110.4011 110.7011 105.3815 112.0274 109.6037 109.0119 110.0575 109.3553 110.6291 106.1048 113.083 110.1733 107.2469 110.814 110.1498 106.0222 109.2532 111.1643 109.3938 112.7525 110.0172 104.9384 111.9005 110.3155 106.5082 110.1427 108.2924 106.0772 110.8146 109.0488 112.351 118.6451 121.7726 119.5785 124.2714 121.9184 113.8057 120.3098 120.1464 119.5377 120.5309 119.0897 120.3778 121.7096 122.6576 115.6237 119.574 119.8975 120.5252 119.5289 121.5107 118.9594 122.7004 116.8221 120.4774 109.3162 108.6151 113.3131 107.6293 109.126 108.6845 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 14 14 14 9 9 9 14 14 14 12 12 12 32 32 32 33 33 33 42 42 19 19 19 31 31 31 13 13 31 31 1 1 1 11 11 11 24 24 24 1 1 1 10 10 10 24 24 24 3 3 3 9 9 9 25 25 25 4 4 4 9 9 9 26 26 26 8 8 11 11 29 29 1 1 2 2 30 30 14 14 18 18 14 14 17 17 15 15 35 35 15 15 36 36 6 6 6 8 8 8 17 17 37 37 18 18 38 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 4 4 4 7 7 8 8 8 8 8 8 8 8 8 8 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 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 15 15 17 17 17 17 18 18 18 18 19 19 19 19 19 19 20 20 20 20 21 21 21 9 9 9 14 14 14 12 12 12 14 14 14 10 10 10 11 11 11 22 22 13 13 13 13 13 13 19 19 19 19 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 16 16 16 16 16 16 15 15 15 15 15 15 17 17 17 17 18 18 18 18 20 20 20 20 21 21 21 21 23 23 23 23 23 23 22 22 22 22 22 22 22 10 11 24 2 15 30 10 27 28 1 15 30 9 12 25 9 13 26 20 21 11 16 29 11 16 29 6 23 6 23 3 12 25 3 12 25 3 12 25 4 13 26 4 13 26 4 13 26 2 27 28 2 27 28 2 27 28 8 16 29 8 16 29 8 16 29 5 34 5 34 5 34 17 18 17 18 17 18 20 35 20 35 21 36 21 36 22 37 22 37 22 38 22 38 39 40 41 39 40 41 7 21 7 21 7 20 7 -58.1214 179.4514 60.6119 62.8057 -175.8695 -55.0662 58.6088 -62.4054 179.341 -62.0475 178.1446 53.9739 86.5655 -155.0132 -35.3426 -37.0276 88.1605 -155.8354 1.3481 -178.5494 -115.2242 119.0954 4.8781 50.6035 -75.0769 170.7059 -6.9005 172.0275 -172.1956 6.7324 169.5635 53.7408 -66.7759 -73.7703 170.407 49.8904 49.5196 -66.3031 173.1803 54.4229 -69.3313 170.6729 -64.6603 171.5854 51.5896 173.2286 49.4743 -70.5215 -173.4995 -51.9568 68.867 -54.3453 67.1974 -171.9788 65.5338 -172.9234 -52.0996 -28.3717 96.2848 -145.3298 94.6797 -140.6638 -22.2784 -143.6634 -19.0069 99.3785 148.8497 -31.9179 22.6864 -158.0813 -97.9391 81.2932 62.8933 -117.8219 -176.1976 3.0872 -53.9328 125.352 179.5065 -1.3979 0.2056 179.3012 -179.3827 0.1652 -0.1044 179.4435 -0.2818 -179.6206 -179.3829 1.2783 0.0809 179.7078 -179.4612 0.1657 -45.3817 71.7928 -167.3268 135.7015 -107.124 13.7564 -179.6354 0.2585 -0.3008 179.5931 179.7418 -0.1582 0.1053 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 306.1629999999998 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4.596207 5.791634 2.526663 6.212870 6.807421 4.507532 7.501954 8.003368 8.304909 5.715143 2.597554 2.969150 0.000000 3.297854 2.132333 2.560158 5.020081 6.517689 6.058042 8.183012 6.100935 2.818071 2.177392 4.284071 1.110840 5.286980 2.684849 4.067954 6.418544 5.076503 4.726059 6.369866 6.377794 6.100343 6.806598 7.438675 2.631507 3.096297 4.547331 0.000000 3.829597 2.070882 2.726144 5.003592 7.207646 7.141978 8.401569 6.742188 3.492359 2.193483 4.747498 1.099741 6.064772 3.325701 4.504373 7.190754 5.780503 4.713974 7.175146 6.954443 6.092271 7.080932 8.047409 3.827028 2.490385 4.958412 1.804081 0.000000 3.003134 5.146622 4.597363 3.386226 3.009534 2.283341 8.320921 2.054555 2.623188 4.122486 2.215001 5.014070 1.114346 4.097259 4.921686 2.138182 4.718874 6.256260 2.483084 5.925251 7.214857 7.069901 3.990775 2.374156 4.657174 2.787080 4.971784 6.049096 0.000000 2.091808 2.099697 4.146978 4.708131 6.373064 4.138609 6.238408 4.800266 2.603681 3.162421 3.994085 2.594419 4.422770 1.116929 2.191746 5.825434 2.814733 3.335830 4.605810 4.160664 4.530429 4.854441 5.538657 2.382540 3.905779 4.735666 2.387636 3.597293 3.900186 0.000000 3.544372 5.854019 5.884057 2.421262 3.866521 3.233928 7.851960 1.022823 3.815264 5.019473 2.760069 6.098783 2.125900 4.956548 5.281009 2.865959 5.078608 6.260563 2.099972 5.907437 6.955112 6.796010 2.612563 4.410136 4.881346 3.536677 6.563830 6.952169 2.968007 5.407075 0.000000 4.220242 4.463451 0.989064 3.647376 4.447023 6.722054 10.403391 5.608407 2.887890 2.030139 3.086693 3.237627 4.468239 4.849873 6.273804 4.927388 7.126686 7.009990 6.577830 8.473764 8.374984 9.023235 7.740997 3.195840 2.300123 2.480310 3.532917 3.474021 4.763748 4.947950 5.758410 0.000000 2.144906 3.858520 4.170482 0.997653 4.566975 4.359235 7.366423 2.772800 2.421563 3.033213 1.989232 4.063693 2.870835 3.467419 4.083530 4.036552 4.572540 4.802710 3.606930 5.606188 5.797254 6.144285 4.183001 3.458602 2.597742 2.847532 4.806654 4.736249 3.581580 4.215712 2.482236 4.136720 0.000000 5.222597 7.496193 6.284004 4.172050 2.073877 3.833952 10.173631 2.595542 4.760051 6.050742 3.539716 7.274913 2.235159 6.552774 7.244537 1.118734 6.921320 8.483320 3.459982 7.914794 9.317499 9.060941 4.554085 4.773633 6.282388 3.623635 7.373236 8.197528 2.676749 6.527378 2.988281 6.044439 4.735760 0.000000 2.869726 4.129863 6.323334 5.156084 6.792165 2.541986 4.643212 3.975483 4.036512 5.172782 4.727031 5.043750 4.392100 2.716328 2.183761 5.815889 1.096694 3.443318 3.052132 2.171890 3.927021 3.436129 3.498390 4.012093 5.601622 5.745604 5.070317 6.027909 3.874511 2.717998 4.610663 6.899827 4.498266 6.087641 0.000000 3.777823 2.378248 6.025249 5.784440 8.851152 6.449841 4.576352 6.593853 4.865683 4.690481 5.989085 3.804604 6.761356 2.760676 2.168789 8.261184 3.432973 1.093211 6.388278 3.920010 2.176537 3.433633 6.560557 5.375837 4.634519 6.829628 4.403413 4.036676 6.696578 3.593858 6.714364 6.671151 4.905855 8.928030 4.340439 0.000000 5.020953 5.869349 8.650259 7.051975 8.987888 4.285161 2.744656 5.720656 6.375923 7.376268 6.952080 7.085299 6.540871 4.691910 3.445496 7.897314 2.176910 3.924937 4.550441 1.098072 3.454124 2.189769 4.119619 6.482774 7.616655 8.028724 7.215992 7.925092 6.152024 4.898164 6.130485 9.214771 6.246835 7.959584 2.498499 5.018030 0.000000 5.608307 4.826348 8.462004 7.536483 10.648436 7.326156 2.594766 7.781591 6.953069 7.071041 7.883111 6.291812 8.335260 4.740712 3.452191 9.854467 3.923927 2.188973 7.232669 3.439840 1.093774 2.166212 6.910897 7.429987 6.957233 8.857160 6.794723 6.567342 8.245341 5.459557 7.842791 9.070172 6.557342 10.309655 5.020535 2.533282 4.346105 0.000000 5.162133 7.275243 8.500379 5.649612 6.604110 2.697198 6.332954 3.270964 6.049236 7.452058 5.649332 8.001692 4.572083 5.966983 5.515548 5.359173 4.470109 6.469995 2.153754 4.578844 6.554299 5.698560 1.102226 6.268777 7.549143 6.588351 8.243299 8.979640 4.568585 6.215384 3.528017 8.673409 5.262829 4.941706 3.910967 7.361924 4.146675 7.487469 0.000000 3.959259 5.846118 7.570420 4.759412 6.679061 2.844752 5.045530 3.092591 5.122713 6.341388 4.978029 6.745060 4.358864 4.646801 4.026771 5.521511 3.171250 4.829116 2.147075 3.316213 4.933299 4.259353 1.105398 5.540990 6.329270 6.038470 7.129749 7.642736 4.448636 5.131504 3.198579 7.810306 4.119749 5.450845 2.958613 5.689001 3.249042 5.841437 1.781799 0.000000 4.697691 6.865344 7.841406 4.452131 5.962459 3.357519 6.716946 2.584040 5.514269 6.764321 4.852323 7.519398 4.046321 5.769586 5.475326 4.809941 4.816485 6.297431 2.204693 5.104286 6.527423 5.981011 1.103430 6.018864 6.625246 5.761341 7.969584 8.397171 4.468731 6.264998 2.307014 7.861840 4.101561 4.531895 4.457844 7.013824 5.013470 7.375921 1.797066 1.794704 0.000000 6.717827 7.017137 10.284059 8.647898 11.081394 6.586457 0.989438 7.705778 8.173127 8.908099 8.814166 8.421628 8.614476 6.186510 4.702020 10.013512 3.936618 4.420138 6.648039 2.537962 3.243372 1.986329 5.917245 8.431791 8.975557 9.907055 8.688785 9.057512 8.355359 6.591138 7.910244 10.861460 7.726512 10.102642 4.659215 5.381004 2.382456 3.566857 5.961326 4.903525 6.568196 0.000000 0.3560001 0.1756323 0.1270501 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= 259 259 259 260 260 MxSgAt= 42 MxSgA2= 42. 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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= 15576 NPrTT= 79941 LenC2= 13543 LenP2D= 42555. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 268 RedAO= T EigKep= 6.89D-04 NBF= 268 NBsUse= 268 1.00D-06 EigRej= -1.00D+00 NBFU= 268 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= 259 259 259 259 259 MxSgAt= 42 MxSgA2= 42. 1 Closed 1 0 1 -1162.42087194962 -1162.37213636864 0.048735580980 -1162.70883716451 -0.336700795866 -1162.72590312289 -0.017065958385 -1162.83514922292 -0.109246100027 -1162.83850325860 -0.003354035686 -1162.83899916293 -0.000495904323 -1162.83914737975 -0.000148216820 -1162.83915897167 -0.000011591922 -1162.83906145247 0.000097519196 -1162.83906523638 -0.000003783907 -1162.83906423345 0.000001002928 -1162.83906557438 -0.000001340931 -1162.83906559227 -0.000000017884 -1162.83906559346 -0.000000001189 -1162.83906559356 -0.000000000105 -1162.83906559361 -0.000000000046 -1162.83906559362 -0.000000000014 -1162.83906559 18 1.158624560385e+03 -6.896569491988e+03 2.488222361820e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 237322 IEndB= 237322 NGot= 402653184 MDV= 402504595 LenX= 402504595 LenY= 402432330 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. -5.77884438e-01 -6.06666072e-01 -4.86950166e-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 8 8 8 8 8 8 8 7 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 -0.005732367 -0.024843521 -0.001107958 -0.023848127 0.005019924 -0.001916530 0.018110962 0.015537212 0.008925325 -0.008837340 -0.000847378 -0.028573172 0.062386245 0.034952473 0.001735758 -0.010794176 0.012201388 0.066518682 -0.024300712 -0.014353455 -0.005078341 -0.007907458 0.008804635 0.009522782 0.006095036 0.002000747 -0.007114517 -0.000440551 0.001432805 0.005188805 0.012569913 0.010703550 0.011308707 -0.000455335 0.005607017 -0.009287907 0.001013964 -0.013582199 0.008101043 -0.003728328 0.002477512 -0.012308352 0.001208747 0.005959447 0.007121599 -0.052164981 -0.016032924 0.002190134 0.008800014 -0.001749791 0.009791501 0.004679791 0.011982945 -0.003457897 0.025812942 -0.011901041 -0.058393134 0.000591047 0.002232472 -0.000808733 -0.000816465 -0.001912334 -0.000435409 0.000379711 0.003525336 -0.002301412 -0.013530293 -0.008090996 -0.005984204 0.004127162 0.003581010 -0.002333205 -0.005995087 -0.003597860 0.002779079 -0.007074584 -0.003752481 0.008494341 0.005506049 -0.000421767 0.002781775 0.007489706 0.000482651 0.003342695 0.000159254 -0.006285123 -0.014366272 0.000920388 -0.000513099 0.004392835 -0.000472461 -0.002391323 -0.000735470 0.007012259 -0.000918761 -0.002624665 0.002325320 0.000657799 0.004902992 -0.001814241 -0.012181945 -0.000415898 -0.001360274 0.000978127 -0.000620538 0.000269663 -0.001103986 0.001799831 -0.002246103 -0.007558723 0.003020080 -0.003125551 0.000129421 -0.001942467 0.000781549 0.001034196 0.002125486 -0.000557385 0.002444830 -0.000241386 0.004808207 -0.000152076 -0.003699941 0.000153892 0.000445289 -0.000296041 0.066518682 0.013702545 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1162.86317272884 -1162.86318020324 -0.000007474403 -1162.86318006150 0.000000141744 -1162.86318025057 -0.000000189074 -1162.86318025595 -0.000000005375 -1162.86318025914 -0.000000003188 -1162.86318025927 -0.000000000131 -1162.86318025934 -0.000000000076 -1162.86318026 8 1.157545369113e+03 -6.804493655710e+03 2.442712357201e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 237322 IEndB= 237322 NGot= 402653184 MDV= 402504595 LenX= 402504595 LenY= 402432330 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.798823 -18.791280 -18.788216 -18.786841 -18.782967 -18.777982 -18.746352 -14.043108 -10.016515 -10.013248 -10.003483 -9.975540 -9.975014 -9.972079 -9.971480 -9.963639 -9.959974 -9.917153 -9.915362 -9.912906 -9.912756 -9.911317 -9.908064 -0.994128 -0.979277 -0.976342 -0.960712 -0.952303 -0.949289 -0.924164 -0.861233 -0.785701 -0.743791 -0.721058 -0.689227 -0.685234 -0.677004 -0.648622 -0.619108 -0.593051 -0.566918 -0.554862 -0.546781 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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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 N 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 1.13244 0.85928 0.94393 0.93507 0.94522 1.18155 1.27073 0.18924 0.40324 0.43524 1.13240 0.85931 0.94695 0.91292 1.09236 1.04165 1.27662 0.33414 0.22493 0.42242 1.13235 0.85947 0.94508 0.91668 0.97320 1.25949 1.20514 0.22754 0.49498 0.42613 1.13235 0.85946 0.94422 0.92095 1.07004 1.33591 1.03075 0.28317 0.54479 0.33515 1.13258 0.85911 0.98299 0.85589 1.15771 1.26204 0.93673 0.27583 0.37122 0.34721 1.13251 0.85921 0.96975 0.87103 1.22143 1.12386 1.03399 0.44115 0.40734 0.23624 1.13231 0.85944 0.94904 0.89859 1.10509 1.09159 1.25665 0.36531 0.29736 0.47540 1.15919 0.83111 0.82741 0.70566 1.02755 1.08392 0.99601 0.24090 0.34672 0.17649 1.17446 0.81391 0.74469 0.56089 0.72913 0.88066 0.93857 -0.00714 0.03733 0.23279 1.17442 0.81403 0.74073 0.55234 0.75870 0.85855 0.93516 0.03094 0.06132 0.18515 1.17442 0.81394 0.73599 0.61856 0.95864 0.88059 0.71280 0.20186 0.07579 0.00924 1.17441 0.81403 0.74641 0.62186 0.73089 0.90063 0.95474 0.06134 0.15893 0.19863 1.17430 0.81403 0.73083 0.60292 0.85793 0.83693 0.92884 -0.03961 0.01718 0.14909 1.17456 0.81389 0.75885 0.59175 0.85505 0.72856 0.90195 0.02508 0.04261 0.16531 1.17430 0.81393 0.74805 0.44111 0.87814 0.89293 0.84629 -0.12003 -0.12064 0.07571 1.17472 0.81388 0.80261 0.49438 0.87726 0.94337 0.63232 0.06244 0.14752 0.16094 1.17439 0.81397 0.75301 0.57196 0.91081 0.88568 0.81454 0.13257 0.07272 0.22490 1.17440 0.81400 0.75247 0.56849 0.88836 0.91865 0.80115 0.05210 0.20925 0.20706 1.17460 0.81417 0.79965 0.21527 0.82245 0.78566 0.85545 0.08025 0.10637 0.03248 1.17432 0.81414 0.74325 0.53699 0.89522 0.90140 0.83979 0.08984 0.21230 0.20316 1.17434 0.81412 0.74860 0.54077 0.91811 0.87537 0.83666 0.13391 0.08082 0.21956 1.17449 0.81403 0.77734 0.32068 0.77428 0.89538 0.84992 0.01686 -0.01905 0.11021 1.17418 0.81432 0.72484 0.72673 0.91452 0.91634 0.91189 0.20696 0.20728 0.19622 0.51135 0.24974 0.51182 0.24226 0.50996 0.22951 0.51042 0.27927 0.51464 0.23851 0.49550 0.22863 0.51347 0.28234 0.48835 0.19068 0.48568 0.15622 0.47351 0.16201 0.50727 0.30181 0.50926 0.20557 0.51201 0.21088 0.51277 0.26010 0.51106 0.23610 0.50421 0.24193 0.50210 0.22695 0.50984 0.27221 0.48475 0.16077 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 O O O O O O O N 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 -0.295946 -0.243700 -0.440065 -0.456799 -0.181298 -0.296505 -0.430784 -0.394953 -0.105280 -0.111337 -0.181828 -0.361878 -0.072422 -0.057610 0.370221 -0.109440 -0.354554 -0.385925 0.313654 -0.410403 -0.342249 0.285852 -0.793288 0.238909 0.245920 0.260526 0.210317 0.246858 0.275870 0.204190 0.320965 0.358096 0.364482 0.190925 0.285166 0.277115 0.227128 0.252836 0.253861 0.270949 0.217945 0.354481 0.00000 -5.16918806e-01 -8.20229073e-01 -4.34219391e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.3139 -2.0848 -1.1037 2.7002 -152.3204 -121.6670 -139.1736 10.2485 -5.5322 2.1195 -14.6001 16.0533 -1.4533 10.2485 -5.5322 2.1195 -71.5993 -68.3967 -27.5517 -13.0846 -45.8902 7.5061 5.1365 6.6416 -40.4283 6.9798 -7653.4262 -3174.2547 -569.9415 445.0540 -281.4178 25.8435 57.5898 -28.2898 113.7034 -1443.3391 -1262.6756 -645.3422 -131.6928 -84.3067 -7.9196 0 -1162.8631803 7.54E-9 1.472E-5 -10.8547936,11.9352644,-1.0804708,7.6195429,-4.1130773,1.5758046 C01 [X(C15H19N1O7)] -0.5169188 -0.8202291 -0.4342194 @ -0.000000844 -0.000038593 -0.000016841 -0.000024350 0.000014016 -0.000013564 0.000019582 0.000009200 0.000007722 -0.000025117 -0.000006477 0.000012850 0.000036855 0.000023131 0.000001141 -0.000010745 0.000004833 0.000043543 -0.000000986 -0.000008860 0.000001130 -0.000046695 -0.000049853 0.000024864 0.000034558 -0.000025997 -0.000006938 0.000011919 0.000017959 -0.000002117 -0.000022719 0.000021996 -0.000023744 0.000007753 0.000009558 0.000003753 0.000000534 -0.000007301 0.000023635 -0.000006787 0.000008511 0.000010935 0.000009461 -0.000000135 0.000001804 -0.000022887 -0.000014204 0.000001611 0.000002948 -0.000005116 0.000000976 0.000007965 0.000018374 0.000004072 0.000035836 0.000008165 -0.000036777 0.000009788 0.000002134 0.000004782 -0.000009883 -0.000002475 -0.000006135 -0.000018968 -0.000003820 -0.000008107 0.000003902 0.000009880 0.000003495 0.000001680 0.000000851 -0.000006704 -0.000009642 -0.000006423 0.000006059 -0.000007987 0.000002836 0.000013966 -0.000001234 0.000005702 -0.000002784 0.000004550 -0.000000979 -0.000000177 0.000004287 0.000000119 -0.000022642 -0.000003989 -0.000000096 -0.000004817 0.000014626 0.000020465 -0.000012209 -0.000004688 -0.000002867 -0.000003664 0.000034999 0.000004883 0.000009441 -0.000004556 -0.000016323 0.000002649 0.000000052 0.000007914 0.000004152 0.000001718 -0.000000931 -0.000002221 -0.000005471 -0.000003802 0.000000007 -0.000000741 0.000002651 -0.000002763 -0.000002332 -0.000005514 0.000003480 -0.000008422 -0.000005743 -0.000004625 -0.000002237 -0.000000685 -0.000005370 -0.000001733 0.000013016 -0.000003869 306.1629999999998 AuxInfo=1/0/N:23,17,18,20,21,16,12,19,15,22,13,10,11,9,14,8,5,6,7,3,4,2,1/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,6.3,8.3,9.3,10.3,17.1,18.1/rA:42OOOOO1O1ONCCCCCCC3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s1;s3s9;s4s9;s2s10;s8s11;s1s2;s14;s5s13;s15;s15;s6s8;s17;s18;s7s20s21;s19;s9;s10;s11;s12;s12;s13;s14;s8;s3;s4;s16;s17;s18;s20;s21;s23;s23;s23;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2073 CBGUSER 000189745 EM64L-G09RevD.01 24-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 120 C1[X(C15H19NO7)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 306.1629999999998 0 1 AuxInfo=1/0/N:23,17,18,20,21,16,12,19,15,22,13,10,11,9,14,8,5,6,7,3,4,2,1/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,6.3,8.3,9.3,10.3,17.1,18.1/rA:42OOOOO1O1ONCCCCCCC3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s1;s3s9;s4s9;s2s10;s8s11;s1s2;s14;s5s13;s15;s15;s6s8;s17;s18;s7s20s21;s19;s9;s10;s11;s12;s12;s13;s14;s8;s3;s4;s16;s17;s18;s20;s21;s23;s23;s23;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-17188.inp" -scrdir="/scratch/" chk=000189745-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 000189745 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 16 16 16 16 16 16 16 14 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 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 2 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 (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| 0.000142 0.000043 0.046823 0.008314 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.310305e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2041.3727422078 268 628 268 86 86 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 42 42 42 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 0 306.1629999999998 AuxInfo=1/0/N:23,17,18,20,21,16,12,19,15,22,13,10,11,9,14,8,5,6,7,3,4,2,1/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,6.3,8.3,9.3,10.3,17.1,18.1/rA:42OOOOO1O1ONCCCCCCC3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s1;s3s9;s4s9;s2s10;s8s11;s1s2;s14;s5s13;s15;s15;s6s8;s17;s18;s7s20s21;s19;s9;s10;s11;s12;s12;s13;s14;s8;s3;s4;s16;s17;s18;s20;s21;s23;s23;s23;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.407710 0.000000 3.765563 3.719071 0.000000 2.727660 4.458986 3.880437 0.000000 5.132960 7.031528 4.871745 3.735419 0.000000 3.499015 5.641387 6.412771 4.604159 5.020306 0.000000 6.367618 6.405117 9.815038 8.323192 10.988527 6.757495 0.000000 3.180731 5.582595 5.615496 2.733413 3.592751 2.323387 7.694992 0.000000 1.486607 2.894887 2.483774 2.453411 4.143648 4.046358 7.830948 3.405104 0.000000 2.472283 2.485672 1.468672 3.048400 5.050034 5.565483 8.416265 4.800735 1.550055 0.000000 2.393531 4.265700 3.167759 1.471964 2.896009 3.954432 8.553825 2.522607 1.534662 2.587584 0.000000 2.859835 1.477263 2.394956 4.352186 6.429755 6.068713 7.850570 5.793435 2.526647 1.541911 3.916428 0.000000 3.011634 5.261783 4.500282 2.498735 2.468027 2.832689 8.530487 1.462584 2.586973 3.980367 1.566094 5.112463 0.000000 1.486183 1.450424 4.149016 4.120119 6.424981 4.259352 5.737376 4.534283 2.447902 2.877189 3.747922 2.402696 4.359647 0.000000 2.427098 2.435861 5.621772 4.926458 7.468416 4.363863 4.229191 4.931928 3.760841 4.278506 4.814138 3.749226 5.172465 1.508292 0.000000 4.504857 6.655373 5.183917 3.379191 1.252220 3.874696 9.982906 2.456474 3.826805 5.024967 2.569862 6.304999 1.535467 5.842487 6.706290 0.000000 2.996655 3.748370 6.518809 5.374176 7.517161 3.534435 3.749525 4.615997 4.352804 5.240465 5.168583 4.913151 5.094095 2.515754 1.416315 6.584074 0.000000 3.524705 2.774094 6.366411 5.723793 8.643979 5.685533 3.697620 6.074878 4.813995 4.986078 5.863431 4.249339 6.393728 2.554838 1.415558 7.924022 2.447249 0.000000 3.376620 5.699049 6.410076 3.858770 4.741380 1.270233 6.763226 1.389140 3.999292 5.468853 3.572789 6.163968 2.490320 4.428070 4.484106 3.538682 3.800473 5.673802 0.000000 4.304298 4.885764 7.882947 6.469418 8.716185 4.377804 2.477344 5.547130 5.715077 6.560749 6.427650 6.174170 6.256005 3.819322 2.451826 7.705180 1.410407 2.826888 4.560824 0.000000 4.689245 4.181758 7.756232 6.764623 9.708806 6.252153 2.401739 6.815105 6.075076 6.358231 7.001158 5.657319 7.357714 3.845297 2.452443 8.882397 2.830383 1.408752 6.215905 2.457564 0.000000 4.999657 5.052831 8.420747 7.089815 9.738091 5.697356 1.405753 6.582915 6.449850 7.033461 7.241225 6.479813 7.294822 4.332592 2.824667 8.782524 2.443517 2.438541 5.735685 1.417210 1.413754 0.000000 4.245629 6.396435 7.593807 4.612930 5.992206 2.452237 6.118563 2.464141 5.157480 6.499559 4.736354 7.104120 3.838803 5.165215 4.808156 4.785440 3.970603 5.751826 1.521323 4.283380 5.979869 5.324861 0.000000 2.143779 3.307328 2.638585 3.420145 4.154708 3.913510 8.157287 3.778759 1.111830 2.172060 2.186537 2.797566 2.764600 2.714119 4.069531 3.872432 4.503075 5.252407 4.194008 5.907498 6.498741 6.770046 5.513531 0.000000 2.765400 2.790594 2.146239 2.647758 5.304046 5.996113 8.431187 4.891287 2.179526 1.108318 2.757208 2.185877 4.270237 3.331285 4.518468 5.280812 5.544225 5.021203 5.671350 6.762044 6.338514 7.098578 6.521031 3.084502 0.000000 3.369497 4.913445 2.831740 2.071539 2.338170 4.831624 9.631916 3.358091 2.178792 2.782748 1.105394 4.252170 2.168198 4.596207 5.791634 2.526663 6.212870 6.807421 4.507532 7.501954 8.003368 8.304909 5.715142 2.597554 2.969150 0.000000 3.297854 2.132332 2.560159 5.020080 6.517689 6.058042 8.183012 6.100935 2.818070 2.177391 4.284070 1.110840 5.286980 2.684848 4.067954 6.418544 5.076503 4.726059 6.369866 6.377794 6.100343 6.806598 7.438674 2.631507 3.096296 4.547331 0.000000 3.829597 2.070882 2.726145 5.003592 7.207647 7.141978 8.401569 6.742188 3.492359 2.193483 4.747498 1.099741 6.064772 3.325701 4.504373 7.190755 5.780503 4.713975 7.175146 6.954444 6.092272 7.080931 8.047409 3.827028 2.490386 4.958413 1.804080 0.000000 3.003135 5.146622 4.597363 3.386227 3.009534 2.283341 8.320922 2.054555 2.623188 4.122487 2.215001 5.014070 1.114346 4.097260 4.921687 2.138182 4.718874 6.256260 2.483084 5.925251 7.214858 7.069901 3.990774 2.374157 4.657174 2.787080 4.971785 6.049097 0.000000 2.091808 2.099696 4.146978 4.708131 6.373064 4.138609 6.238409 4.800266 2.603680 3.162421 3.994085 2.594419 4.422770 1.116929 2.191747 5.825434 2.814732 3.335831 4.605810 4.160665 4.530429 4.854440 5.538656 2.382540 3.905779 4.735665 2.387636 3.597293 3.900186 0.000000 3.544372 5.854018 5.884057 2.421263 3.866521 3.233928 7.851961 1.022823 3.815264 5.019473 2.760069 6.098782 2.125900 4.956548 5.281009 2.865959 5.078608 6.260563 2.099972 5.907436 6.955112 6.796010 2.612563 4.410135 4.881346 3.536677 6.563830 6.952169 2.968007 5.407075 0.000000 4.220242 4.463452 0.989064 3.647376 4.447023 6.722055 10.403391 5.608407 2.887891 2.030140 3.086693 3.237628 4.468239 4.849873 6.273804 4.927389 7.126686 7.009991 6.577831 8.473765 8.374984 9.023234 7.740997 3.195840 2.300123 2.480310 3.532917 3.474021 4.763749 4.947950 5.758410 0.000000 2.144906 3.858521 4.170483 0.997653 4.566975 4.359235 7.366424 2.772800 2.421564 3.033213 1.989232 4.063693 2.870835 3.467419 4.083531 4.036552 4.572540 4.802710 3.606930 5.606188 5.797254 6.144285 4.183000 3.458603 2.597742 2.847532 4.806654 4.736250 3.581580 4.215712 2.482235 4.136720 0.000000 5.222597 7.496192 6.284004 4.172050 2.073876 3.833953 10.173631 2.595541 4.760050 6.050742 3.539716 7.274912 2.235159 6.552773 7.244537 1.118733 6.921319 8.483320 3.459982 7.914793 9.317499 9.060941 4.554085 4.773633 6.282388 3.623634 7.373236 8.197528 2.676748 6.527377 2.988281 6.044439 4.735760 0.000000 2.869727 4.129863 6.323335 5.156085 6.792165 2.541986 4.643213 3.975484 4.036512 5.172781 4.727031 5.043750 4.392100 2.716328 2.183762 5.815889 1.096693 3.443318 3.052131 2.171890 3.927021 3.436129 3.498390 4.012094 5.601622 5.745604 5.070317 6.027909 3.874511 2.717997 4.610663 6.899827 4.498266 6.087640 0.000000 3.777823 2.378249 6.025250 5.784440 8.851153 6.449840 4.576352 6.593853 4.865684 4.690481 5.989086 3.804604 6.761356 2.760677 2.168788 8.261184 3.432973 1.093211 6.388277 3.920010 2.176536 3.433632 6.560557 5.375837 4.634519 6.829628 4.403413 4.036677 6.696579 3.593859 6.714363 6.671152 4.905856 8.928030 4.340439 0.000000 5.020953 5.869348 8.650260 7.051976 8.987888 4.285161 2.744656 5.720656 6.375923 7.376268 6.952080 7.085299 6.540870 4.691911 3.445496 7.897314 2.176910 3.924937 4.550441 1.098072 3.454124 2.189769 4.119619 6.482775 7.616655 8.028723 7.215992 7.925092 6.152024 4.898164 6.130485 9.214772 6.246835 7.959584 2.498499 5.018030 0.000000 5.608308 4.826349 8.462005 7.536483 10.648436 7.326156 2.594766 7.781592 6.953069 7.071041 7.883112 6.291812 8.335260 4.740713 3.452191 9.854467 3.923927 2.188974 7.232668 3.439840 1.093774 2.166212 6.910897 7.429987 6.957233 8.857160 6.794723 6.567342 8.245342 5.459558 7.842791 9.070172 6.557342 10.309655 5.020535 2.533282 4.346105 0.000000 5.162134 7.275243 8.500379 5.649613 6.604111 2.697198 6.332955 3.270965 6.049237 7.452059 5.649333 8.001692 4.572083 5.966984 5.515548 5.359174 4.470110 6.469995 2.153755 4.578843 6.554299 5.698560 1.102226 6.268778 7.549143 6.588351 8.243299 8.979641 4.568585 6.215385 3.528017 8.673410 5.262830 4.941707 3.910967 7.361924 4.146675 7.487469 0.000000 3.959259 5.846118 7.570420 4.759413 6.679061 2.844752 5.045530 3.092592 5.122712 6.341388 4.978029 6.745060 4.358863 4.646801 4.026771 5.521511 3.171250 4.829116 2.147075 3.316212 4.933299 4.259353 1.105398 5.540990 6.329269 6.038470 7.129748 7.642736 4.448636 5.131503 3.198579 7.810306 4.119749 5.450845 2.958613 5.689000 3.249041 5.841437 1.781800 0.000000 4.697691 6.865343 7.841406 4.452131 5.962459 3.357519 6.716947 2.584040 5.514269 6.764320 4.852322 7.519397 4.046320 5.769587 5.475326 4.809941 4.816485 6.297431 2.204693 5.104286 6.527423 5.981011 1.103430 6.018864 6.625246 5.761340 7.969584 8.397171 4.468731 6.264997 2.307014 7.861840 4.101560 4.531894 4.457845 7.013823 5.013470 7.375921 1.797066 1.794704 0.000000 6.717827 7.017137 10.284060 8.647898 11.081394 6.586457 0.989438 7.705779 8.173127 8.908099 8.814166 8.421627 8.614475 6.186511 4.702020 10.013512 3.936618 4.420138 6.648039 2.537963 3.243371 1.986330 5.917245 8.431791 8.975557 9.907055 8.688784 9.057512 8.355359 6.591138 7.910244 10.861461 7.726512 10.102642 4.659215 5.381004 2.382456 3.566857 5.961326 4.903525 6.568197 0.000000 C15H19NO7 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 0 306.1629999999998 AuxInfo=1/0/N:23,17,18,20,21,16,12,19,15,22,13,10,11,9,14,8,5,6,7,3,4,2,1/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,6.3,8.3,9.3,10.3,17.1,18.1/rA:42OOOOO1O1ONCCCCCCC3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s1;s3s9;s4s9;s2s10;s8s11;s1s2;s14;s5s13;s15;s15;s6s8;s17;s18;s7s20s21;s19;s9;s10;s11;s12;s12;s13;s14;s8;s3;s4;s16;s17;s18;s20;s21;s23;s23;s23;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3560001 0.1756323 0.1270501 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= 15576 NPrTT= 79941 LenC2= 13543 LenP2D= 42555. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 268 RedAO= T EigKep= 6.89D-04 NBF= 268 NBsUse= 268 1.00D-06 EigRej= -1.00D+00 NBFU= 268 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= 259 259 259 259 259 MxSgAt= 42 MxSgA2= 42. 1 Closed 1 0 1 -1162.45043678460 -1162.56927342966 -0.118836645064 -1162.66833668882 -0.099063259159 -1161.92310584807 0.745230840750 -1162.79568133895 -0.872575490876 -1162.82500185750 -0.029320518549 -1162.86204954318 -0.037047685687 -1162.86306766651 -0.001018123329 -1162.86317828237 -0.000110615858 -1162.86319277831 -0.000014495942 -1162.86317861480 0.000014163515 -1162.86318221385 -0.000003599052 -1162.86317972648 0.000002487367 -1162.86318304303 -0.000003316552 -1162.86318315870 -0.000000115665 -1162.86318315955 -0.000000000853 -1162.86318315970 -0.000000000150 -1162.86318315976 -0.000000000055 -1162.86318315974 0.000000000016 -1162.86318316 19 1.157545295090e+03 -6.804493448702e+03 2.442712228245e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 237766 IEndB= 237766 NGot= 402653184 MDV= 402504151 LenX= 402504151 LenY= 402431886 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= 42. Will process 43 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111111 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= 402652492 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= 770000000 NMat= 129 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= 129 NMatS0= 129 NMatT0= 0 NMatD0= 129 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 129 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 126 vectors produced by pass 0 Test12= 1.57D-14 1.00D-09 XBig12= 3.85D+02 1.06D+01. AX will form 126 AO Fock derivatives at one time. 126 vectors produced by pass 1 Test12= 1.57D-14 1.00D-09 XBig12= 1.21D+02 2.29D+00. 126 vectors produced by pass 2 Test12= 1.57D-14 1.00D-09 XBig12= 4.65D-01 6.44D-02. 126 vectors produced by pass 3 Test12= 1.57D-14 1.00D-09 XBig12= 3.45D-04 1.42D-03. 94 vectors produced by pass 4 Test12= 1.57D-14 1.00D-09 XBig12= 3.89D-08 1.73D-05. 6 vectors produced by pass 5 Test12= 1.57D-14 1.00D-09 XBig12= 3.49D-12 2.42D-07. 3 vectors produced by pass 6 Test12= 1.57D-14 1.00D-09 XBig12= 1.61D-15 3.60D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 607 with 129 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 190.50 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 249.639 -26.752 190.963 9.783 9.613 130.912 415.780 -59.861 320.268 20.757 33.278 262.579 (Enter /mnt/data/applications/G09/g09/l716.exe) PT6600.200S 2017-10-24T06:26:32.000+02:00 -18.79882 -18.79128 -18.78822 -18.78684 -18.78297 -18.77799 -18.74636 -14.04312 -10.01652 -10.01325 -10.00348 -9.97554 -9.97502 -9.97208 -9.97148 -9.96364 -9.95998 -9.91715 -9.91536 -9.91290 -9.91276 -9.91132 -9.90806 -0.99413 -0.97928 -0.97634 -0.96071 -0.95231 -0.94929 -0.92416 -0.86123 -0.78569 -0.74379 -0.72106 -0.68923 -0.68523 -0.67700 -0.64862 -0.61911 -0.59305 -0.56692 -0.55486 -0.54678 -0.53989 -0.53689 -0.49841 -0.49110 -0.48312 -0.48193 -0.46977 -0.44860 -0.44063 -0.43747 -0.42809 -0.42123 -0.41052 -0.40895 -0.40798 -0.39418 -0.38812 -0.38284 -0.37927 -0.37881 -0.36305 -0.35929 -0.35657 -0.35444 -0.34928 -0.34090 -0.32957 -0.32539 -0.31541 -0.30953 -0.30010 -0.29824 -0.29414 -0.28759 -0.25907 -0.24940 -0.24604 -0.24447 -0.23309 -0.22582 -0.21794 -0.21589 -0.20296 -0.09495 -0.04504 -0.04173 -0.03689 0.00449 0.01582 0.02715 0.05206 0.05547 0.07798 0.07940 0.08445 0.08795 0.09101 0.09743 0.10245 0.10970 0.11539 0.12022 0.12698 0.13002 0.13136 0.13939 0.14328 0.14473 0.15367 0.15740 0.16215 0.16528 0.17317 0.17593 0.18443 0.18509 0.18703 0.19717 0.20466 0.21293 0.21944 0.22755 0.23061 0.24194 0.25129 0.25298 0.25924 0.26524 0.27696 0.28273 0.28447 0.28718 0.29825 0.30910 0.31176 0.31504 0.32058 0.32648 0.33303 0.34417 0.34678 0.35333 0.36252 0.36701 0.36983 0.37566 0.38285 0.38717 0.39210 0.40249 0.40744 0.41043 0.41852 0.41983 0.43200 0.43528 0.44377 0.45104 0.45762 0.46815 0.48089 0.48262 0.48529 0.49563 0.49848 0.50823 0.50952 0.52559 0.54287 0.57483 0.57615 0.60188 0.60651 0.61929 0.63128 0.64264 0.65041 0.66054 0.67582 0.68531 0.69243 0.69911 0.72077 0.73441 0.74701 0.76022 0.76442 0.78283 0.79287 0.79721 0.81742 0.81967 0.83192 0.83801 0.85259 0.86079 0.87310 0.87896 0.88415 0.90363 0.91442 0.92293 0.93378 0.94191 0.95727 0.96585 0.98037 1.00485 1.01890 1.02609 1.03283 1.03611 1.05245 1.05669 1.07917 1.08688 1.09445 1.11427 1.12080 1.13077 1.14334 1.15718 1.18408 1.18861 1.20825 1.23636 1.23780 1.24451 1.25865 1.34769 1.37565 1.37796 1.43552 1.48363 1.50726 1.64245 1.66832 1.70367 1.70929 1.75000 1.75947 1.80268 22.30304 22.38835 22.41393 22.47371 22.51820 22.54056 22.57124 22.57967 22.59071 22.60503 22.63792 22.64279 22.65506 22.70601 22.78192 31.47486 41.48144 41.49274 41.51078 41.51289 41.52826 41.54642 41.55382 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 O O O O O O O N 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 -0.295979 -0.243688 -0.440060 -0.456772 -0.181312 -0.296442 -0.430784 -0.394903 -0.105107 -0.111264 -0.182043 -0.362070 -0.072347 -0.057645 0.370210 -0.109479 -0.354594 -0.385890 0.313472 -0.410347 -0.342238 0.285769 -0.793240 0.238906 0.245913 0.260571 0.210363 0.246889 0.275881 0.204246 0.320983 0.358106 0.364486 0.190932 0.285202 0.277103 0.227125 0.252834 0.253851 0.270936 0.217934 0.354491 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 O O O O O O O N C C C C C C C C C C C C C C C -0.295979 -0.243688 -0.081954 -0.092286 -0.181312 -0.296442 -0.076293 -0.073921 0.133799 0.134650 0.078529 0.095182 0.203534 0.146601 0.370210 0.081454 -0.069392 -0.108787 0.313472 -0.183222 -0.089404 0.285769 -0.050519 0.00000 5.31532399e-01 -7.88815782e-01 4.72993830e-01 2.49639461e+02 -2.67522198e+01 1.90962904e+02 9.78259846e+00 9.61278675e+00 1.30911806e+02 -8.7259 -0.0006 -0.0004 0.0005 2.1500 5.6067 19.7418 35.3176 44.9601 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 19.6753 35.2815 44.9440 55.2142 58.1013 75.7429 79.2332 85.3965 97.4978 118.0878 120.8966 138.4261 163.1998 176.2371 210.7028 217.4796 252.3285 256.8097 260.2277 281.8828 310.5845 346.5631 359.4553 368.5007 380.6579 406.8568 412.2042 427.1623 452.8991 473.4446 480.2278 490.2047 517.9259 549.5681 575.9153 583.8055 605.7025 616.4464 632.7994 660.0870 680.9677 704.5626 741.2138 788.1820 817.2945 820.2959 837.8481 868.3626 875.6240 892.2463 914.1584 927.6197 930.4480 949.8619 969.4924 981.5770 987.2638 994.1751 1005.6472 1011.4385 1020.6802 1042.3693 1044.7916 1049.0979 1090.6024 1106.4647 1125.7968 1142.1059 1143.3051 1181.6366 1185.7774 1211.3841 1216.0107 1221.6410 1235.3811 1249.8287 1256.0430 1269.7791 1280.6646 1302.2094 1312.4187 1322.9146 1330.2638 1332.9874 1358.9155 1362.5040 1373.4474 1383.0464 1388.7360 1391.8190 1399.4233 1426.5294 1448.6450 1463.3296 1467.1349 1475.7275 1510.4699 1600.4613 1610.6810 1628.4112 1635.2270 2897.8722 2900.4640 2941.6641 2968.8131 2973.6062 2993.8567 3015.5071 3032.7747 3087.6411 3110.7580 3113.3908 3114.4170 3139.4707 3161.6750 3181.6483 3461.0967 3537.8630 3581.0685 3588.7066 5.9876 5.3237 6.2159 3.4864 5.3161 3.2939 2.8689 5.8773 1.7516 4.4289 5.3986 4.7393 8.0202 4.7517 4.2961 4.8059 4.2363 1.2471 5.3800 6.2641 4.7481 4.8866 3.8704 1.1213 3.8934 3.4495 3.0330 3.1148 4.8383 2.7239 4.1800 1.5117 2.8833 5.6245 3.9137 4.6204 4.6114 6.0891 7.0701 2.5490 1.3816 3.5144 3.7457 4.6221 1.5388 2.6738 1.5748 3.4252 2.6162 6.0577 3.5281 4.6587 4.1417 3.3807 1.5291 1.3517 1.6593 3.9469 2.9780 2.0839 3.0399 2.7860 2.3128 2.4900 2.2449 1.4240 2.8270 1.3530 3.7197 1.1356 1.1544 1.3213 1.2177 1.7473 1.4565 2.9331 1.3333 1.3266 1.7211 1.2689 1.3213 1.2155 1.3271 1.2164 1.3272 1.4508 1.4929 1.4797 1.2359 1.4311 5.1897 2.8382 1.1629 1.2716 1.0934 1.4040 2.8347 6.6479 6.3688 6.2127 8.9734 1.0828 1.0871 1.0796 1.0779 1.0735 1.0366 1.0851 1.0857 1.0983 1.0998 1.0887 1.0977 1.0969 1.0885 1.0970 1.0650 1.0776 1.0660 1.0670 0.0014 0.0039 0.0074 0.0063 0.0106 0.0111 0.0106 0.0253 0.0098 0.0364 0.0465 0.0535 0.1259 0.0870 0.1124 0.1339 0.1589 0.0485 0.2147 0.2933 0.2699 0.3458 0.2946 0.0897 0.3324 0.3364 0.3036 0.3349 0.5847 0.3597 0.5680 0.2140 0.4557 1.0009 0.7648 0.9278 0.9968 1.3633 1.6680 0.6544 0.3775 1.0279 1.2125 1.6918 0.6056 1.0600 0.6513 1.5217 1.1818 2.8414 1.7371 2.3619 2.1126 1.7971 0.8468 0.7673 0.9529 2.2984 1.7745 1.2561 1.8659 1.7835 1.4874 1.6147 1.5732 1.0272 2.1111 1.0398 2.8647 0.9342 0.9564 1.1424 1.0609 1.5364 1.3097 2.6995 1.2393 1.2602 1.6632 1.2678 1.3409 1.2534 1.3836 1.2734 1.4440 1.5868 1.6592 1.6676 1.4044 1.6333 5.9881 3.4030 1.4379 1.6043 1.3866 1.8014 3.8105 10.0328 9.7348 9.7064 14.1372 5.3575 5.3885 5.5041 5.5977 5.5926 5.4744 5.8133 5.8838 6.1689 6.2704 6.2176 6.2731 6.3701 6.4106 6.5427 7.5170 7.9464 8.0540 8.0962 1.8526 0.5085 0.2074 0.6736 3.0297 1.2874 9.3381 16.1632 1.4242 8.1395 2.8156 1.4201 7.3003 4.0105 43.0712 26.6722 8.2711 93.5853 11.1850 16.4039 13.6997 4.1976 8.8280 141.2794 4.8373 3.4783 0.4788 18.0415 6.5692 44.6886 27.3330 200.1709 37.4715 22.2393 13.8366 12.9200 17.3463 14.0677 0.5453 20.3425 54.4355 13.3314 11.4352 24.7212 54.6604 3.4274 50.8092 35.3006 11.2489 142.6129 26.2303 2.2732 34.3716 12.6068 9.5897 0.9535 3.6435 228.7067 0.8463 6.1647 33.1830 39.3383 31.5246 45.7237 35.3338 26.7824 1.2519 248.5135 2.3044 35.8835 8.5621 42.9182 38.0993 6.7568 6.8383 26.3196 7.7340 35.7214 87.1802 4.1893 41.0051 11.4311 5.2990 8.4973 8.9131 26.3822 33.9805 0.5084 46.4686 39.9790 25.7402 19.6363 66.2617 78.3382 14.5179 57.2330 58.2041 21.5326 149.4121 74.6903 186.9464 41.6049 101.9755 43.3555 7.9304 49.6428 8.6642 31.9807 10.0499 11.3486 9.3877 17.1347 19.5722 3.9019 2.8503 5.1034 35.7357 32.3953 42.8637 16.8793 8 8 8 8 8 8 8 7 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 0.01 -0.01 0.00 0.00 -0.01 -0.09 0.00 -0.02 -0.09 0.04 0.01 0.01 -0.04 -0.03 0.28 -0.07 0.12 -0.14 -0.02 -0.02 0.15 0.04 0.01 -0.05 0.00 -0.02 -0.02 0.00 -0.01 -0.07 0.01 0.00 0.02 0.00 -0.03 -0.11 -0.04 0.00 0.04 0.01 -0.03 -0.03 0.00 -0.02 0.00 -0.04 -0.02 0.20 0.06 0.01 -0.07 -0.05 -0.06 0.11 0.02 0.08 -0.14 0.05 0.01 -0.02 -0.06 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