Gaussian 09 GINC-KIMIK2031 CBGUSER 000284946 EM64L-G09RevD.01 29-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 278.1974999999998 0 1 AuxInfo=1/0/N:21,22,18,19,14,15,16,12,11,10,17,9,13,5,8,6,7,20,4,2,3,1/E:(3,4)(5,6)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.2,21.1/rA:37OOO1N2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHH/rB:;;;;s4s5;s4;s5;s7;s7s8;s5;s6;s1s11;s9;s9;s12s13;;s14s17;s15s17;s2s3s8;s17;s1;s10;s11;s12;s14;s15;s16;s18;s19;s21;s21;s21;s22;s22;s22;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-8737.inp" -scrdir="/scratch/" chk=000284946.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000284946 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 16 16 16 14 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 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 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 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 (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 1 1 2 2 3 4 4 5 5 5 6 7 7 8 8 9 9 10 11 11 12 12 13 14 14 15 15 16 17 17 17 18 19 21 21 21 22 22 22 13 22 20 37 20 6 7 6 8 11 12 9 10 10 20 14 15 23 13 24 16 25 16 18 26 19 27 28 18 19 21 29 30 31 32 33 34 35 36 1.3736 1.4483 1.3835 0.9957 1.2088 1.3852 1.3332 1.4315 1.4401 1.4144 1.4353 1.4811 1.4414 1.3755 1.4834 1.4041 1.4044 1.095 1.3867 1.0965 1.3704 1.0936 1.4288 1.3953 1.0914 1.3946 1.0897 1.0868 1.4041 1.4051 1.4936 1.0883 1.0882 1.0983 1.1005 1.0984 1.0991 1.0935 1.0935 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 13 20 6 6 6 8 4 4 5 4 4 9 5 5 10 7 7 14 7 7 8 5 5 13 6 6 16 1 1 11 9 9 18 9 9 19 12 12 13 18 18 19 14 14 17 15 15 17 2 2 3 17 17 17 31 31 32 1 1 1 34 34 35 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 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 22 37 7 8 11 11 5 12 12 9 10 10 10 20 20 14 15 15 8 23 23 13 24 24 16 25 25 11 16 16 18 26 26 19 27 27 13 28 28 19 21 21 17 29 29 17 30 30 3 8 8 31 32 33 32 33 33 34 35 36 35 36 36 118.3757 111.9803 118.8921 116.5 119.0817 124.4183 122.9391 117.2631 119.7977 118.3245 122.0482 119.6264 119.971 120.1542 119.8745 120.1903 120.1915 119.6174 119.6485 119.2913 121.0589 119.4228 120.6004 119.975 120.5005 117.9544 121.545 113.4288 124.3809 122.1903 120.1523 119.6915 120.1549 120.139 120.1759 119.6817 119.0064 120.6497 120.3439 119.3962 120.3231 120.2778 120.3376 119.6489 120.0131 120.3527 119.6858 119.9612 118.4269 110.5695 131.0035 112.3976 110.6553 112.3389 107.1396 106.884 107.1176 101.4703 110.4575 110.4628 110.8415 110.8536 112.2592 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 22 22 13 13 13 37 37 7 7 6 6 8 8 11 11 6 6 11 11 6 6 8 8 4 4 5 5 4 4 10 10 4 4 9 9 5 5 20 20 5 5 10 10 7 7 15 15 7 7 14 14 5 5 24 24 6 6 25 25 1 1 11 11 9 9 26 26 9 9 27 27 19 19 21 21 18 18 21 21 18 18 18 19 19 19 1 1 1 1 1 2 2 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17 17 17 17 17 17 17 17 17 17 17 13 13 22 22 22 20 20 6 6 7 7 6 6 6 6 8 8 8 8 11 11 11 11 12 12 12 12 9 9 9 9 10 10 10 10 10 10 10 10 20 20 20 20 14 14 14 14 15 15 15 15 13 13 13 13 16 16 16 16 16 16 16 16 18 18 18 18 19 19 19 19 18 18 18 18 19 19 19 19 21 21 21 21 21 21 11 16 34 35 36 3 8 5 12 9 10 4 12 4 12 10 20 10 20 13 24 13 24 16 25 16 25 14 15 14 15 8 23 8 23 7 23 7 23 2 3 2 3 18 26 18 26 19 27 19 27 1 16 1 16 13 28 13 28 12 28 12 28 17 29 17 29 17 30 17 30 14 29 14 29 15 30 15 30 31 32 33 31 32 33 -179.7244 0.2926 179.9121 62.3205 -62.4801 0.2136 -179.7548 -0.267 179.6297 -179.9733 0.3774 0.0871 -179.8071 -179.889 0.2168 -0.0211 -179.8137 179.9536 0.1609 -0.2612 179.2402 179.7648 -0.7338 -179.9358 -0.0334 -0.0358 179.8667 -44.2024 135.4517 135.4557 -44.8902 -0.3166 179.272 -179.9616 -0.3729 0.1272 -179.454 179.9205 0.3393 -169.1891 10.8478 11.018 -168.9451 -179.5157 0.8909 0.8282 -178.7652 179.666 -1.0019 -0.6779 178.6542 -179.8528 0.1306 0.6427 -179.374 -0.0982 179.9178 -179.997 0.0189 -179.966 0.0181 0.0525 -179.9634 -0.4662 179.7506 179.1253 -0.6579 0.1652 179.9859 -179.1703 0.6504 -0.0496 179.7329 179.3313 -0.8862 0.2002 -179.62 -179.181 0.9989 150.9537 -89.3104 30.3583 -29.6709 90.065 -150.2663 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 197 222 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 37 37 37 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= 13203 NPrTT= 68403 LenC2= 10933 LenP2D= 34825. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 250 RedAO= T EigKep= 3.75D-04 NBF= 250 NBsUse= 250 1.00D-06 EigRej= -1.00D+00 NBFU= 250 Using GEDIIS/GDIIS optimizer. local minimum Step number 25 out of a maximum of 197 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00006 0.00052 0.00200 0.00535 0.00953 0.01545 0.01636 0.01681 0.01690 0.01729 0.01807 0.01843 0.01881 0.01892 0.01926 0.01932 0.01979 0.02019 0.02042 0.02066 0.02076 0.02086 0.02103 0.02107 0.02116 0.02151 0.02200 0.02221 0.02477 0.05575 0.06068 0.07270 0.09941 0.10619 0.12954 0.15311 0.15517 0.15802 0.15989 0.15997 0.16001 0.16005 0.16010 0.16014 0.16030 0.16053 0.16114 0.16180 0.16585 0.21086 0.21934 0.22398 0.23006 0.23324 0.23708 0.23812 0.24049 0.24608 0.24803 0.24866 0.25090 0.25488 0.25873 0.28660 0.31484 0.32646 0.33128 0.33340 0.33793 0.33826 0.33875 0.34133 0.34343 0.34395 0.34416 0.34422 0.34704 0.34864 0.35013 0.35067 0.35076 0.36549 0.36888 0.38528 0.38813 0.39367 0.39841 0.41268 0.41435 0.42235 0.43021 0.44046 0.44779 0.45178 0.46366 0.46788 0.47086 0.48277 0.48813 0.49415 0.50543 0.52975 0.55498 0.57728 0.89964 RFO step: Lambda=-2.13174272D-06. 1 2 0.00094487 0.00000066 0.00000155 0.00000150 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 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 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 2.64460 2.77117 2.66296 1.87944 2.37390 2.60593 2.56668 2.75510 2.74304 2.68751 2.70446 2.81645 2.71187 2.64705 2.81563 2.68928 2.68500 2.06039 2.65419 2.06230 2.63332 2.06720 2.70970 2.65680 2.06713 2.66636 2.06913 2.06712 2.68655 2.67820 2.86816 2.07358 2.07246 2.08510 2.09315 2.08879 2.07785 2.09197 2.09202 2.06423 1.88605 2.08236 2.01692 2.07751 2.18876 2.16172 2.04486 2.07660 2.04857 2.10661 2.12800 2.08092 2.12646 2.07580 2.08632 2.13977 2.05710 2.11783 2.10491 2.06044 2.09917 2.10226 2.08175 2.11719 2.04502 2.12097 2.01332 2.15570 2.11416 2.11175 2.05669 2.11475 2.10967 2.10892 2.06460 2.08174 2.09157 2.10988 2.05402 2.11097 2.11806 2.11653 2.08507 2.08158 2.11729 2.08314 2.08275 2.09689 1.96128 2.22502 1.94786 1.93679 1.94589 1.87645 1.88651 1.86681 1.83039 1.94406 1.94439 1.91354 1.91327 1.91634 -3.13533 0.00614 3.13706 1.06852 -1.07774 -0.00106 3.14062 0.00028 -3.13929 3.13859 -0.00361 0.00296 -3.14070 -3.13873 0.00081 -0.00284 3.13781 3.13885 -0.00369 0.00036 3.14131 -3.14134 -0.00039 3.13846 -0.00184 -0.00121 -3.14151 0.04151 -3.10035 -3.09947 0.04186 0.00365 -3.13407 -3.13858 0.00688 -0.00022 3.13760 -3.14090 -0.00308 -3.13929 0.00240 0.00136 -3.14014 3.14130 0.00205 -0.00004 -3.13929 3.14095 -0.00005 -0.00090 3.14128 3.14031 -0.00116 -0.00065 3.14107 0.00043 -3.14094 3.14068 -0.00070 -3.14069 0.00069 0.00077 -3.14104 0.00363 -3.13713 -3.14038 0.00205 -0.00174 3.14007 3.13928 -0.00209 -0.00609 3.13467 3.11830 -0.02412 0.00515 -3.13666 -3.11917 0.02221 2.93946 -1.25120 0.82785 -0.21998 1.87256 -2.33158 0.00001 0.00001 -0.00002 -0.00001 0.00001 -0.00002 0.00000 0.00000 0.00002 0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 -0.00004 0.00004 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00002 0.00000 -0.00002 0.00000 0.00000 -0.00005 0.00004 0.00005 -0.00001 0.00001 0.00009 -0.00017 0.00007 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00001 -0.00004 -0.00001 0.00005 0.00000 0.00002 -0.00002 -0.00004 0.00005 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00001 -0.00001 0.00001 0.00001 0.00009 -0.00008 0.00001 -0.00008 0.00005 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 -0.00002 0.00001 0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00003 -0.00002 -0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00002 -0.00002 0.00001 -0.00002 -0.00001 0.00002 0.00000 0.00003 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00003 -0.00002 0.00000 0.00001 0.00002 0.00001 -0.00001 -0.00001 0.00005 0.00004 0.00013 0.00012 -0.00004 -0.00004 -0.00012 -0.00012 -0.00012 -0.00004 0.00003 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-0.00002 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00048 -0.00054 0.00044 0.00045 0.00044 -0.00010 -0.00015 0.00003 0.00007 0.00003 -0.00005 0.00000 -0.00005 0.00000 -0.00004 -0.00001 -0.00008 -0.00001 -0.00009 0.00004 0.00015 0.00005 0.00016 -0.00003 -0.00001 0.00001 0.00004 0.00107 0.00116 0.00115 0.00124 0.00004 0.00012 -0.00004 0.00004 -0.00001 -0.00009 0.00006 -0.00001 -0.00086 -0.00091 -0.00093 -0.00098 -0.00009 -0.00018 -0.00017 -0.00026 0.00008 0.00028 0.00017 0.00037 -0.00007 -0.00001 -0.00018 -0.00012 0.00002 0.00004 -0.00001 0.00002 0.00004 0.00001 -0.00002 -0.00004 -0.00006 -0.00012 0.00004 -0.00002 0.00007 0.00013 -0.00013 -0.00007 0.00029 0.00035 0.00087 0.00093 -0.00029 -0.00035 -0.00088 -0.00094 -0.00272 -0.00260 -0.00224 -0.00211 -0.00199 -0.00164 2.64459 2.77117 2.66297 1.87944 2.37389 2.60594 2.56668 2.75509 2.74306 2.68751 2.70445 2.81647 2.71189 2.64705 2.81564 2.68923 2.68505 2.06038 2.65419 2.06230 2.63332 2.06720 2.70970 2.65686 2.06713 2.66630 2.06912 2.06712 2.68648 2.67826 2.86821 2.07357 2.07247 2.08516 2.09306 2.08881 2.07784 2.09198 2.09202 2.06422 1.88605 2.08237 2.01691 2.07750 2.18877 2.16172 2.04486 2.07660 2.04856 2.10660 2.12802 2.08093 2.12649 2.07577 2.08631 2.13979 2.05708 2.11783 2.10492 2.06043 2.09917 2.10227 2.08175 2.11719 2.04502 2.12097 2.01332 2.15570 2.11416 2.11176 2.05670 2.11472 2.10967 2.10892 2.06459 2.08174 2.09157 2.10987 2.05401 2.11113 2.11792 2.11653 2.08506 2.08160 2.11730 2.08315 2.08273 2.09689 1.96125 2.22505 1.94773 1.93706 1.94577 1.87647 1.88628 1.86701 1.83037 1.94406 1.94439 1.91354 1.91328 1.91635 -3.13581 0.00560 3.13750 1.06898 -1.07729 -0.00117 3.14047 0.00031 -3.13922 3.13862 -0.00366 0.00296 -3.14074 -3.13872 0.00076 -0.00285 3.13773 3.13884 -0.00377 0.00040 3.14146 -3.14129 -0.00023 3.13843 -0.00185 -0.00120 -3.14147 0.04258 -3.09919 -3.09832 0.04310 0.00370 -3.13396 -3.13861 0.00692 -0.00024 3.13751 -3.14084 -0.00309 -3.14015 0.00149 0.00042 -3.14112 3.14122 0.00187 -0.00021 -3.13956 3.14103 0.00023 -0.00073 -3.14154 3.14024 -0.00117 -0.00083 3.14094 0.00045 -3.14090 3.14067 -0.00068 -3.14065 0.00070 0.00075 -3.14108 0.00358 -3.13725 -3.14034 0.00202 -0.00167 3.14020 3.13915 -0.00216 -0.00580 3.13502 3.11917 -0.02319 0.00486 -3.13701 -3.12005 0.02127 2.93674 -1.25379 0.82560 -0.22209 1.87057 -2.33322 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000166 0.000033 0.004951 0.000945 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -7.955596e-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 1 1 2 2 3 4 4 5 5 5 6 7 7 8 8 9 9 10 11 11 12 12 13 14 14 15 15 16 17 17 17 18 19 21 21 21 22 22 22 13 22 20 37 20 6 7 6 8 11 12 9 10 10 20 14 15 23 13 24 16 25 16 18 26 19 27 28 18 19 21 29 30 31 32 33 34 35 36 1.3995 1.4664 1.4092 0.9946 1.2562 1.379 1.3582 1.4579 1.4516 1.4222 1.4311 1.4904 1.4351 1.4008 1.49 1.4231 1.4208 1.0903 1.4045 1.0913 1.3935 1.0939 1.4339 1.4059 1.0939 1.411 1.0949 1.0939 1.4217 1.4172 1.5178 1.0973 1.0967 1.1034 1.1076 1.1053 1.0995 1.107 1.107 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0001|-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 13 20 6 6 6 8 4 4 5 4 4 9 5 5 10 7 7 14 7 7 8 5 5 13 6 6 16 1 1 11 9 9 18 9 9 19 12 12 13 18 18 19 14 14 17 15 15 17 2 2 3 17 17 17 31 31 32 1 1 1 34 34 35 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 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 22 37 7 8 11 11 5 12 12 9 10 10 10 20 20 14 15 15 8 23 23 13 24 24 16 25 25 11 16 16 18 26 26 19 27 27 13 28 28 19 21 21 17 29 29 17 30 30 3 8 8 31 32 33 32 33 33 34 35 36 35 36 36 118.2715 108.0626 119.3103 115.561 119.0326 125.4065 123.8575 117.1621 118.9803 117.3746 120.7 121.9253 119.2282 121.837 118.9348 119.5372 122.5997 117.8631 121.3425 120.6024 118.0547 120.2735 120.4509 119.2756 121.3063 117.1709 121.5227 115.3549 123.5127 121.1324 120.9942 117.8396 121.1661 120.8751 120.8322 118.2927 119.2749 119.838 120.8871 117.6867 120.9496 121.3562 121.2681 119.4659 119.266 121.312 119.3554 119.3327 120.1427 112.3728 127.4845 111.604 110.9701 111.4912 107.5126 108.0892 106.9603 104.8734 111.3862 111.4053 109.6377 109.6223 109.7984 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 22 22 13 13 13 37 37 7 7 6 6 8 8 11 11 6 6 11 11 6 6 8 8 4 4 5 5 4 4 10 10 4 4 9 9 5 5 20 20 5 5 10 10 7 7 15 15 7 7 14 14 5 5 24 24 6 6 25 25 1 1 11 11 9 9 26 26 9 9 27 27 19 19 21 21 18 18 21 21 18 18 18 19 19 1 1 1 1 1 2 2 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17 17 17 17 17 17 17 17 17 17 13 13 22 22 22 20 20 6 6 7 7 6 6 6 6 8 8 8 8 11 11 11 11 12 12 12 12 9 9 9 9 10 10 10 10 10 10 10 10 20 20 20 20 14 14 14 14 15 15 15 15 13 13 13 13 16 16 16 16 16 16 16 16 18 18 18 18 19 19 19 19 18 18 18 18 19 19 19 19 21 21 21 21 21 11 16 34 35 36 3 8 5 12 9 10 4 12 4 12 10 20 10 20 13 24 13 24 16 25 16 25 14 15 14 15 8 23 8 23 7 23 7 23 2 3 2 3 18 26 18 26 19 27 19 27 1 16 1 16 13 28 13 28 12 28 12 28 17 29 17 29 17 30 17 30 14 29 14 29 15 30 15 30 31 32 33 31 32 -179.6411 0.3516 179.7402 61.2218 -61.7498 -0.0609 179.9444 0.0161 -179.8679 179.8278 -0.2071 0.1693 -179.9487 -179.8359 0.0461 -0.1628 179.7831 179.8428 -0.2113 0.0205 179.9836 -179.9853 -0.0221 179.8206 -0.1054 -0.0693 -179.9953 2.3782 -177.6369 -177.5865 2.3984 0.2094 -179.5692 -179.8271 0.3944 -0.0128 179.7712 -179.9603 -0.1763 -179.8683 0.1374 0.0777 -179.9165 179.9834 0.1174 -0.0022 -179.8682 179.9634 -0.0029 -0.0514 -180.0177 179.9264 -0.0665 -0.0372 179.9699 0.0249 -179.9629 179.9476 -0.0401 -179.9482 0.0394 0.0441 -179.9682 0.2081 -179.7442 -179.9303 0.1173 -0.0997 179.9129 179.8675 -0.1199 -0.3489 179.6035 178.6654 -1.3822 0.295 -179.7176 -178.715 1.2724 168.4185 -71.6883 47.4322 -12.6037 107.2896 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-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 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 0 278.1974999999998 AuxInfo=1/0/N:21,22,18,19,14,15,16,12,11,10,17,9,13,5,8,6,7,20,4,2,3,1/E:(3,4)(5,6)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.2,21.1/rA:37OOO1N2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHH/rB:;;;;s4s5;s4;s5;s7;s7s8;s5;s6;s1s11;s9;s9;s12s13;;s14s17;s15s17;s2s3s8;s17;s1;s10;s11;s12;s14;s15;s16;s18;s19;s21;s21;s21;s22;s22;s22;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.478692 0.000000 4.650273 2.228822 0.000000 5.546660 4.957637 5.196178 0.000000 3.621684 3.694404 3.025012 2.474743 0.000000 4.161693 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1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S 1.13229 0.85937 0.94469 0.89061 1.00458 1.14843 1.29724 0.18362 0.31931 0.46544 1.13229 0.85946 0.94730 0.88323 1.20709 1.02133 1.23971 0.42095 0.24672 0.48935 1.13244 0.85922 0.97058 0.84730 1.10032 1.26077 1.05418 0.21767 0.40629 0.37650 1.15973 0.83026 0.88594 0.76084 0.97163 1.12211 0.83794 -0.04687 0.20986 0.26909 1.17430 0.81370 0.75287 0.44039 0.93586 0.90875 0.78355 -0.18447 -0.14747 0.19396 1.17432 0.81379 0.76067 0.41536 0.86755 0.92776 0.80338 0.12346 0.06214 0.21372 1.17434 0.81381 0.76523 0.42046 0.92849 0.88419 0.77763 -0.07679 0.06299 0.25401 1.17428 0.81382 0.75203 0.43103 0.94154 0.88713 0.80651 -0.13351 -0.06299 0.22225 1.17431 0.81381 0.75471 0.42673 0.90645 0.83565 0.88437 -0.11535 0.08543 -0.12800 1.17436 0.81381 0.75194 0.59777 0.94144 0.93929 0.74107 0.08440 0.15344 0.20525 1.17425 0.81393 0.74242 0.60999 0.91985 0.94417 0.79498 0.12292 0.16701 0.22908 1.17438 0.81395 0.75388 0.55647 0.93485 0.92910 0.75435 0.02279 0.16865 0.21839 1.17443 0.81387 0.77733 0.31616 0.77393 0.96483 0.80992 -0.03595 -0.11000 0.18858 1.17437 0.81395 0.75396 0.54530 0.93612 0.80134 0.88515 0.09691 0.19022 0.19556 1.17435 0.81396 0.75202 0.54267 0.93203 0.81142 0.88668 0.07490 0.22951 0.17789 1.17429 0.81405 0.74853 0.53634 0.94037 0.91398 0.79836 0.04143 0.11463 0.26636 1.17439 0.81402 0.76044 0.36397 0.91083 0.80433 0.87438 -0.12448 0.07473 -0.11419 1.17436 0.81401 0.75127 0.53974 0.92810 0.81908 0.88366 0.09063 0.23154 0.16500 1.17436 0.81401 0.75053 0.54015 0.92930 0.81587 0.88605 0.12017 0.21000 0.16984 1.17454 0.81373 0.80453 0.21453 0.84532 0.88566 0.75044 0.09766 0.14529 0.15466 1.17416 0.81430 0.72466 0.72206 0.88465 0.93031 0.93497 0.14964 0.23998 0.24918 1.17432 0.81427 0.75171 0.68242 0.87345 0.81349 0.96618 0.17308 0.11348 0.17816 0.50862 0.19701 0.50098 0.18163 0.51217 0.22191 0.51553 0.22746 0.51952 0.23258 0.51825 0.22916 0.51992 0.24393 0.52009 0.24330 0.51271 0.26052 0.50955 0.25366 0.51257 0.25997 0.51318 0.23825 0.51698 0.25815 0.51703 0.25838 0.46970 0.14551 -0.0109 -1.0300 -0.1208 1.0372 -102.7261 -113.9252 -124.8570 -18.1662 -2.3964 7.9800 11.1100 -0.0891 -11.0209 -18.1662 -2.3964 7.9800 1.2655 58.1194 -25.3670 40.2875 -100.0012 -27.0303 -10.0758 14.1898 0.0399 -3.9930 -8375.8706 -1667.8889 -424.1463 -367.5559 -113.0788 64.3975 -141.2755 -16.8121 -246.0992 -1862.5402 -1671.3839 -379.1500 1.2480 11.1661 62.3018 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 278.1974999999998 AuxInfo=1/0/N:21,22,18,19,14,15,16,12,11,10,17,9,13,5,8,6,7,20,4,2,3,1/E:(3,4)(5,6)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.2,21.1/rA:37OOO1N2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHH/rB:;;;;s4s5;s4;s5;s7;s7s8;s5;s6;s1s11;s9;s9;s12s13;;s14s17;s15s17;s2s3s8;s17;s1;s10;s11;s12;s14;s15;s16;s18;s19;s21;s21;s21;s22;s22;s22;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.670231 0.000000 4.731122 2.311215 0.000000 5.614092 5.014470 5.234650 0.000000 3.690128 3.772031 3.029367 2.503481 0.000000 4.235985 4.861864 4.469989 1.378999 1.457934 0.000000 6.421767 4.137880 4.926818 1.358231 2.856286 2.362253 0.000000 4.923269 2.409181 2.464978 2.857251 1.451556 2.461464 2.472393 0.000000 7.875342 5.037501 6.231261 2.434680 4.346388 3.710968 1.490401 3.843339 0.000000 6.137874 2.705153 3.679397 2.427847 2.460650 2.766148 1.435062 1.400760 2.557884 0.000000 2.369521 4.453244 2.914913 3.769735 1.422168 2.482062 4.274307 2.553751 5.762994 3.798751 0.000000 3.743807 6.184553 5.439952 2.398263 2.489091 1.431136 3.648994 3.778381 4.829524 4.196963 2.841531 0.000000 1.399459 5.850389 4.256285 4.215637 2.451380 2.838451 5.063307 3.817003 6.499978 4.907626 1.404535 2.439695 0.000000 8.425655 6.423529 7.441002 2.817138 5.180864 4.195096 2.517495 4.989640 1.423106 3.838949 6.536855 4.980440 7.026250 0.000000 8.922365 4.913610 6.562506 3.750926 5.265968 4.912654 2.553802 4.415720 1.420843 3.015282 6.679325 6.141456 7.588749 2.435989 0.000000 2.496092 6.606015 5.371213 3.687706 2.862850 2.462210 4.821765 4.310566 6.114644 5.079886 2.472115 1.393492 1.433912 6.359968 7.365851 0.000000 10.697378 7.377427 8.938094 5.116450 7.221426 6.476169 4.366700 6.650254 2.876659 5.286209 8.635165 7.402683 9.307275 2.464262 2.465340 8.764150 0.000000 9.828993 7.445487 8.684297 4.222826 6.564249 5.600496 3.816334 6.267334 2.462202 5.018394 7.933241 6.339839 8.429539 1.405919 2.811592 7.728026 1.421659 0.000000 10.261149 6.197690 7.950924 4.897036 6.635589 6.158669 3.843731 5.826199 2.463173 4.425864 8.055018 7.288554 8.906750 2.810410 1.410976 8.576550 1.417243 2.429408 0.000000 5.261296 1.409179 1.256213 4.345891 2.570749 3.857334 3.824245 1.489965 5.046937 2.490310 3.063346 5.055501 4.466437 6.311467 5.312405 5.311430 7.703919 7.508239 6.696896 0.000000 12.195297 8.744676 10.404515 6.596348 8.738370 7.965588 5.884170 8.151566 4.394250 6.776339 10.151047 8.833741 10.801786 3.855177 3.860365 10.209519 1.517767 2.558147 2.559456 9.161023 0.000000 1.466442 8.107532 6.197547 6.475989 4.910070 5.142237 7.459380 6.243742 8.852663 7.367836 3.717942 4.280045 2.460287 9.219999 10.004808 2.887338 11.590132 10.600313 11.291951 6.698805 13.056614 0.000000 7.053912 2.270043 3.912533 3.411452 3.441623 3.856382 2.200284 2.141843 2.797390 1.090310 4.686696 5.287054 5.888534 4.207977 2.700251 6.150055 5.146347 5.177749 4.056002 2.656494 6.559532 8.340648 0.000000 2.556683 4.159034 2.190300 4.679152 2.187854 3.479361 4.968000 2.826649 6.449085 4.209861 1.091324 3.932552 2.159357 7.361103 7.205773 3.453916 9.320726 8.735498 8.609792 2.762178 10.836936 4.020717 4.923410 0.000000 4.661625 7.023572 6.471224 2.572737 3.465564 2.162081 3.929298 4.622751 4.843439 4.781525 3.934973 1.093914 3.446372 4.675280 6.237264 2.175419 7.138650 5.942128 7.235513 5.989919 8.490436 4.962726 5.848647 5.026157 0.000000 7.851844 6.812526 7.503640 2.423230 4.923179 3.718015 2.688951 5.045617 2.162348 4.120342 6.176853 4.234049 6.462182 1.093877 3.419504 5.627274 3.459939 2.182881 3.904169 6.474347 4.739570 8.513645 4.724420 7.101454 3.764608 0.000000 8.826941 4.053721 5.925659 4.141491 5.138503 5.094866 2.802807 4.044912 2.193713 2.701659 6.498538 6.440259 7.561615 3.440909 1.094934 7.546277 3.441011 3.906079 2.157371 4.672064 4.716206 10.016586 2.024481 6.869735 6.709167 4.338859 0.000000 2.777502 7.694096 6.377698 4.555274 3.956718 3.450480 5.776357 5.404145 6.987085 6.139390 3.462810 2.157595 2.205235 7.072569 8.291891 1.093874 9.519408 8.394146 9.445365 6.386256 10.921692 2.572178 7.217364 4.355208 2.509740 6.235037 8.542448 0.000000 10.361891 8.478546 9.604057 4.849862 7.299093 6.195562 4.684458 7.156462 3.450535 5.975238 8.617179 6.733205 8.970041 2.167574 3.908847 8.124524 2.179538 1.097289 3.426413 8.460202 2.760353 11.011742 6.219453 9.486360 6.171370 2.511861 5.003361 8.675472 0.000000 11.081989 6.438325 8.390759 5.871540 7.410685 7.076082 4.721986 6.453918 3.450002 5.067965 8.813817 8.269541 9.756122 3.907070 2.170430 9.521814 2.175811 3.427032 1.096699 7.138243 2.765366 12.174988 4.490257 9.276003 8.275634 5.000775 2.467592 10.425964 4.338108 0.000000 12.787131 8.786316 10.616879 7.253795 9.228709 8.594575 6.385237 8.491201 4.913449 7.092640 10.650656 9.569416 11.407765 4.639764 4.085239 10.922124 2.180431 3.469796 2.679064 9.361449 1.103386 13.728114 6.711015 11.255265 9.314812 5.610023 4.745768 11.693137 3.817933 2.431811 0.000000 12.560907 9.291035 10.906294 6.983758 9.169610 8.347556 6.349513 8.637624 4.889631 7.284842 10.567182 9.151658 11.169295 4.258411 4.441372 10.528321 2.175730 2.959991 3.210874 9.673892 1.107647 13.379517 7.108881 11.277437 8.756780 5.056416 5.297983 11.201523 2.971790 3.407407 1.783221 0.000000 12.554048 9.435700 11.010845 6.956321 9.196524 8.328716 6.376018 8.708945 4.914666 7.363155 10.590864 9.092418 11.157641 4.168780 4.566037 10.477760 2.180514 2.809047 3.363865 9.781364 1.105342 13.345340 7.227431 11.326050 8.660539 4.912125 5.475219 11.127393 2.676750 3.647169 1.787908 1.778470 0.000000 2.046271 8.633770 6.563316 7.475608 5.722599 6.118830 8.390632 6.968620 9.815343 8.177642 4.415141 5.345329 3.329196 10.248767 10.917364 3.958550 12.590953 11.637835 12.233479 7.231776 14.069986 1.099548 9.100152 4.475675 6.058244 9.573233 10.859913 3.666212 12.077601 13.083796 14.712738 14.402601 14.379167 0.000000 2.135392 8.479478 6.680041 6.464556 5.144145 5.194116 7.519794 6.514448 8.858305 7.550175 4.090655 4.205615 2.788251 9.132169 10.053444 2.875752 11.523329 10.486075 11.299326 7.086758 12.961704 1.107025 8.552348 4.519875 4.758413 8.378588 10.130492 2.372483 10.841418 12.210874 13.682201 13.196485 13.267459 1.803514 0.000000 2.135647 8.486885 6.685483 6.473542 5.151904 5.201603 7.530435 6.523035 8.870432 7.560143 4.096866 4.210721 2.792241 9.133989 10.075437 2.878608 11.537255 10.489780 11.321002 7.093849 12.980104 1.107049 8.561717 4.525704 4.762893 8.369627 10.159459 2.370849 10.837675 12.237967 13.679002 13.348177 13.179811 1.803362 1.811426 0.000000 7.027512 0.994558 2.352578 5.969951 4.513999 5.716989 5.129916 3.258484 6.018371 3.695797 4.969120 6.982748 6.371459 7.411271 5.818900 7.270422 8.281544 8.409270 7.054027 1.960618 9.611770 8.489592 3.233059 4.471172 7.874759 7.806628 4.897930 8.341766 9.451763 7.202515 9.589343 10.161677 10.320658 8.906529 8.916124 8.922464 0.000000 0.5398113 0.1342863 0.1076929 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= 235 235 235 236 236 MxSgAt= 37 MxSgA2= 37. 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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= 13203 NPrTT= 68403 LenC2= 10863 LenP2D= 34573. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 250 RedAO= T EigKep= 3.73D-04 NBF= 250 NBsUse= 250 1.00D-06 EigRej= -1.00D+00 NBFU= 250 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= 236 236 236 236 236 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 0 1 -973.746530985782 -973.864679214271 -0.118148228489 -973.967549372504 -0.102870158233 -973.161767186062 0.805782186442 -974.006623334110 -0.844856148048 -974.085166360940 -0.078543026830 -974.087961833094 -0.002795472154 -974.088510635651 -0.000548802557 -974.088590851994 -0.000080216343 -974.088598349977 -0.000007497983 -974.088715295055 -0.000116945078 -974.088714725238 0.000000569817 -974.088715577539 -0.000000852301 -974.088715616328 -0.000000038789 -974.088715646701 -0.000000030373 -974.088715648674 -0.000000001974 -974.088715648823 -0.000000000148 -974.088715648797 0.000000000025 -974.088715648820 -0.000000000023 -974.088715649 19 9.703694761666e+02 -5.513546804873e+03 1.948259658931e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=500326624. IVT= 209124 IEndB= 209124 NGot= 939524096 MDV= 447103973 LenX= 447103973 LenY= 447041032 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= 31375 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -4.28851587e-03 -4.05250971e-01 -4.75271984e-02 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 8 8 8 7 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 0.008999504 0.004909343 0.001222751 -0.025507226 0.014463194 0.008979759 0.073163899 0.010708467 -0.008614138 0.008908205 -0.014758613 -0.005452292 0.004466867 0.005423962 0.000466965 -0.009007917 -0.014903842 -0.004215437 -0.005147054 0.014645562 0.003405363 0.018161326 0.003718239 0.000859569 0.011505946 0.000095988 0.000300256 -0.020657709 -0.005120205 0.001869560 -0.005113262 0.010884502 0.002732197 -0.020904222 0.002113749 0.000187845 -0.002156251 0.000026354 0.000163565 0.004317468 -0.005577312 -0.006267659 0.002543840 0.006835509 0.003258382 0.017072923 0.000818471 0.000298672 -0.006882084 -0.001359753 0.001595119 0.000387837 -0.002370709 -0.002759698 -0.002206239 0.001370116 0.002883105 -0.053679604 -0.007944534 0.005252816 -0.012195530 -0.001041499 -0.000385711 0.009023268 0.011152180 0.002583669 0.002790189 -0.001418282 -0.000799345 -0.000722449 -0.004225279 -0.001175501 -0.001497955 0.000851786 0.000223995 0.002807601 -0.000447674 -0.000663623 0.002654125 0.001889736 0.003124011 0.001952309 -0.004394062 -0.000940619 -0.003250553 -0.002645164 -0.003657076 -0.003806973 0.001496549 0.003866264 -0.000975491 0.001219706 0.004005516 -0.003084518 0.003282055 -0.002426098 -0.000375294 -0.003173721 -0.002843546 0.003937115 -0.007152317 -0.001553436 0.000888645 -0.006231563 -0.006636409 0.000850217 -0.008485690 0.003370350 0.002739046 -0.004655250 -0.002259138 0.073163899 0.010992735 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -974.103231694607 -974.103774195401 -0.000542500793 -974.103775051536 -0.000000856136 -974.103854599896 -0.000079548359 -974.103843087786 0.000011512109 -974.103855462151 -0.000012374365 -974.103855849319 -0.000000387168 -974.103855932574 -0.000000083254 -974.103855939627 -0.000000007053 -974.103855939815 -0.000000000188 -974.103855939874 -0.000000000059 -974.103855939842 0.000000000032 -974.103855940 12 9.693779013401e+02 -5.477373232560e+03 1.930724139073e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=500326624. IVT= 209124 IEndB= 209124 NGot= 939524096 MDV= 447103973 LenX= 447103973 LenY= 447041032 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= 31375 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.813158 -18.801425 -18.771453 -14.002466 -10.044773 -9.976092 -9.958069 -9.952085 -9.946899 -9.944512 -9.935406 -9.924250 -9.921634 -9.917093 -9.916357 -9.914747 -9.907048 -9.903415 -9.903409 -9.901259 -9.898415 -9.893310 -1.020196 -0.977510 -0.938514 -0.873999 -0.785845 -0.774311 -0.754917 -0.716981 -0.691683 -0.684392 -0.672808 -0.650113 -0.624824 -0.616958 -0.584463 -0.566971 -0.544379 -0.538924 -0.521304 -0.489327 -0.482984 -0.477798 -0.447731 -0.437706 -0.426823 -0.420845 -0.414920 -0.407653 -0.406173 -0.399941 -0.394652 -0.381496 -0.377793 -0.375446 -0.371696 -0.371358 -0.367469 -0.355192 -0.339206 -0.338426 -0.337121 -0.327902 -0.313315 -0.305199 -0.293504 -0.287368 -0.285015 -0.280143 -0.273293 -0.239378 -0.234178 -0.224471 -0.217438 -0.208505 -0.188990 -0.114013 -0.068386 -0.050935 -0.035023 -0.021148 0.012447 0.035818 0.037530 0.049346 0.083473 0.087561 0.096762 0.102032 0.105549 0.113380 0.132861 0.139741 0.142845 0.145949 0.150388 0.155211 0.155917 0.160761 0.162464 0.166686 0.176475 0.178513 0.183610 0.188666 0.194793 0.197239 0.208666 0.218470 0.224413 0.231134 0.240310 0.245547 0.247717 0.250399 0.253400 0.265988 0.274387 0.279620 0.279973 0.282877 0.283567 0.290407 0.301103 0.306378 0.319881 0.320364 0.324556 0.326447 0.339023 0.341187 0.343853 0.346277 0.358101 0.367345 0.373518 0.376497 0.379121 0.380993 0.387320 0.395340 0.397096 0.400782 0.403982 0.405947 0.414822 0.422065 0.427740 0.432588 0.435338 0.440324 0.441832 0.455449 0.468853 0.475292 0.478231 0.482801 0.507996 0.510352 0.514257 0.520319 0.543887 0.556680 0.573268 0.577508 0.601211 0.609964 0.614079 0.623946 0.647128 0.656213 0.657741 0.665198 0.675696 0.688972 0.701801 0.724076 0.727874 0.739530 0.770176 0.771419 0.776731 0.792559 0.801843 0.805377 0.825864 0.852033 0.858312 0.875333 0.891267 0.904148 0.928090 0.932754 0.955159 0.974029 0.975263 0.992427 1.004682 1.019686 1.038876 1.039474 1.045976 1.055533 1.063162 1.070815 1.089394 1.098069 1.104670 1.116181 1.150261 1.167460 1.185212 1.210765 1.233186 1.258973 1.278997 1.287227 1.303323 1.345423 1.376550 1.454387 1.469084 1.503761 1.526089 1.608328 1.743343 1.793191 22.250757 22.411522 22.472035 22.505759 22.516450 22.555129 22.564350 22.579637 22.600399 22.631043 22.652715 22.688381 22.719032 22.730710 22.734923 22.766654 22.782619 22.803312 31.569375 41.459608 41.542141 41.555688 29.116202 29.116313 29.116880 22.044936 15.956320 15.956258 15.958240 15.953633 15.953091 15.953182 15.953200 15.951831 15.954152 15.956426 15.953686 15.953781 15.954208 15.954424 15.952601 15.954542 15.953943 15.956022 2.500279 2.541317 2.851298 1.802799 1.544337 1.571604 1.660299 1.608529 1.645792 1.641891 1.602514 1.623555 1.712291 1.642304 1.549299 1.677125 1.537469 1.558129 1.588170 1.650962 1.455696 1.328258 1.581103 1.397050 1.546105 1.163468 2.019336 1.416417 1.414728 1.429074 1.367808 1.497111 1.374115 1.066816 1.352221 1.061641 1.292122 1.831097 1.110764 1.334205 1.802176 1.626226 1.152124 1.554272 1.372684 2.112781 1.694322 1.694311 1.725054 2.446621 1.391736 1.149790 1.307517 1.954573 1.581794 1.782252 1.539680 1.696116 1.381997 1.663153 1.894243 1.733889 1.815313 1.831968 1.190776 1.147903 1.264003 1.267581 1.688987 1.416200 1.833551 1.993363 1.218916 1.757983 1.604628 1.434379 1.408470 1.304846 1.199961 1.825695 1.159978 1.207766 1.500043 1.297049 1.546705 1.375983 1.522824 1.315718 1.103265 1.694648 1.717250 1.315896 1.236403 1.385303 1.185584 1.378543 1.722328 1.863667 1.322576 1.769337 1.352360 2.033680 1.465349 1.634218 1.658974 1.771009 1.460991 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57.404910 57.398555 57.401276 57.395586 57.395441 57.381134 57.380910 80.068244 105.852939 105.841141 105.840706 9.693779013401D+02 PT8647S 2018-03-29T07:15:01.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 O O O N 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 -0.245580 -0.447431 -0.225267 -0.000519 0.328575 -0.162143 -0.004364 0.167896 0.361895 -0.402762 -0.518603 -0.326814 0.326904 -0.392883 -0.395437 -0.348350 0.461582 -0.397391 -0.410276 0.113640 -0.823900 -0.540563 0.294366 0.317390 0.265918 0.257008 0.247899 0.252592 0.236152 0.236606 0.226772 0.236792 0.227464 0.248573 0.224873 0.224592 0.384793 0.00000 -9.97609 -9.95807 -9.95209 -9.94690 -9.94451 -9.93541 -9.92425 -9.92163 -9.91709 -9.91636 -9.91475 -9.90705 -9.90341 -9.90341 -9.90126 -9.89841 -9.89331 -1.02020 -0.97751 -0.93851 -0.87400 -0.78584 -0.77431 -0.75492 -0.71698 -0.69168 -0.68439 -0.67281 -0.65011 -0.62482 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AuxInfo=1/0/N:21,22,18,19,14,15,16,12,11,10,17,9,13,5,8,6,7,20,4,2,3,1/E:(3,4)(5,6)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.2,21.1/rA:37OOO1N2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHH/rB:;;;;s4s5;s4;s5;s7;s7s8;s5;s6;s1s11;s9;s9;s12s13;;s14s17;s15s17;s2s3s8;s17;s1;s10;s11;s12;s14;s15;s16;s18;s19;s21;s21;s21;s22;s22;s22;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2031 CBGUSER 000284946 EM64L-G09RevD.01 29-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 105 C1[X(C18H15NO3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 278.1974999999998 0 1 AuxInfo=1/0/N:21,22,18,19,14,15,16,12,11,10,17,9,13,5,8,6,7,20,4,2,3,1/E:(3,4)(5,6)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.2,21.1/rA:37OOO1N2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHH/rB:;;;;s4s5;s4;s5;s7;s7s8;s5;s6;s1s11;s9;s9;s12s13;;s14s17;s15s17;s2s3s8;s17;s1;s10;s11;s12;s14;s15;s16;s18;s19;s21;s21;s21;s22;s22;s22;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-9950.inp" -scrdir="/scratch/" chk=000284946-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 000284946 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 16 16 16 14 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 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 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 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 (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| 0.000286 0.000060 0.153757 0.028434 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.120821e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1603.1673407348 250 588 250 77 77 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 37 37 37 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 0 278.1974999999998 AuxInfo=1/0/N:21,22,18,19,14,15,16,12,11,10,17,9,13,5,8,6,7,20,4,2,3,1/E:(3,4)(5,6)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.2,21.1/rA:37OOO1N2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHH/rB:;;;;s4s5;s4;s5;s7;s7s8;s5;s6;s1s11;s9;s9;s12s13;;s14s17;s15s17;s2s3s8;s17;s1;s10;s11;s12;s14;s15;s16;s18;s19;s21;s21;s21;s22;s22;s22;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.670231 0.000000 4.731122 2.311216 0.000000 5.614092 5.014470 5.234650 0.000000 3.690128 3.772031 3.029367 2.503481 0.000000 4.235985 4.861865 4.469989 1.378999 1.457934 0.000000 6.421768 4.137880 4.926818 1.358231 2.856286 2.362254 0.000000 4.923269 2.409182 2.464979 2.857251 1.451555 2.461464 2.472394 0.000000 7.875341 5.037501 6.231261 2.434680 4.346389 3.710968 1.490401 3.843339 0.000000 6.137874 2.705153 3.679397 2.427846 2.460650 2.766148 1.435062 1.400760 2.557884 0.000000 2.369522 4.453244 2.914913 3.769734 1.422168 2.482061 4.274307 2.553751 5.762993 3.798751 0.000000 3.743807 6.184553 5.439952 2.398263 2.489092 1.431136 3.648994 3.778381 4.829524 4.196963 2.841531 0.000000 1.399460 5.850389 4.256285 4.215636 2.451379 2.838451 5.063308 3.817003 6.499978 4.907626 1.404535 2.439695 0.000000 8.425654 6.423528 7.441002 2.817138 5.180864 4.195096 2.517495 4.989640 1.423106 3.838948 6.536854 4.980439 7.026249 0.000000 8.922365 4.913610 6.562507 3.750926 5.265969 4.912654 2.553802 4.415720 1.420843 3.015282 6.679324 6.141456 7.588749 2.435989 0.000000 2.496093 6.606015 5.371213 3.687706 2.862850 2.462210 4.821766 4.310566 6.114643 5.079886 2.472115 1.393492 1.433912 6.359968 7.365851 0.000000 10.697378 7.377426 8.938094 5.116450 7.221425 6.476168 4.366699 6.650253 2.876659 5.286208 8.635164 7.402682 9.307275 2.464262 2.465340 8.764149 0.000000 9.828993 7.445487 8.684297 4.222826 6.564249 5.600496 3.816333 6.267334 2.462202 5.018394 7.933241 6.339839 8.429539 1.405920 2.811593 7.728026 1.421659 0.000000 10.261149 6.197690 7.950924 4.897036 6.635589 6.158669 3.843731 5.826199 2.463174 4.425864 8.055018 7.288554 8.906750 2.810410 1.410976 8.576549 1.417242 2.429408 0.000000 5.261296 1.409180 1.256213 4.345890 2.570748 3.857333 3.824245 1.489965 5.046937 2.490310 3.063346 5.055501 4.466436 6.311467 5.312405 5.311430 7.703918 7.508239 6.696895 0.000000 12.195297 8.744676 10.404515 6.596348 8.738370 7.965588 5.884169 8.151566 4.394250 6.776339 10.151047 8.833741 10.801786 3.855178 3.860365 10.209519 1.517768 2.558147 2.559456 9.161022 0.000000 1.466442 8.107532 6.197546 6.475990 4.910070 5.142237 7.459380 6.243741 8.852663 7.367836 3.717942 4.280045 2.460287 9.219999 10.004808 2.887338 11.590132 10.600313 11.291951 6.698805 13.056615 0.000000 7.053912 2.270043 3.912533 3.411452 3.441623 3.856382 2.200284 2.141843 2.797390 1.090310 4.686696 5.287054 5.888533 4.207977 2.700252 6.150055 5.146347 5.177749 4.056002 2.656494 6.559532 8.340648 0.000000 2.556683 4.159034 2.190300 4.679151 2.187853 3.479360 4.968000 2.826649 6.449084 4.209861 1.091324 3.932552 2.159356 7.361102 7.205773 3.453916 9.320725 8.735497 8.609792 2.762178 10.836936 4.020716 4.923409 0.000000 4.661626 7.023573 6.471224 2.572737 3.465565 2.162081 3.929298 4.622751 4.843439 4.781524 3.934973 1.093913 3.446372 4.675280 6.237264 2.175420 7.138649 5.942128 7.235513 5.989919 8.490436 4.962726 5.848648 5.026157 0.000000 7.851844 6.812527 7.503640 2.423231 4.923180 3.718016 2.688951 5.045617 2.162348 4.120342 6.176852 4.234049 6.462183 1.093876 3.419504 5.627275 3.459939 2.182881 3.904169 6.474347 4.739570 8.513645 4.724421 7.101454 3.764608 0.000000 8.826941 4.053722 5.925660 4.141491 5.138503 5.094866 2.802806 4.044912 2.193713 2.701659 6.498538 6.440259 7.561615 3.440909 1.094934 7.546277 3.441010 3.906079 2.157370 4.672065 4.716205 10.016587 2.024482 6.869735 6.709167 4.338859 0.000000 2.777503 7.694096 6.377698 4.555273 3.956718 3.450479 5.776358 5.404144 6.987085 6.139390 3.462809 2.157595 2.205235 7.072568 8.291891 1.093874 9.519407 8.394145 9.445365 6.386256 10.921692 2.572179 7.217363 4.355208 2.509740 6.235037 8.542447 0.000000 10.361891 8.478546 9.604057 4.849862 7.299093 6.195562 4.684458 7.156462 3.450535 5.975238 8.617178 6.733204 8.970041 2.167574 3.908847 8.124524 2.179538 1.097289 3.426413 8.460202 2.760354 11.011743 6.219453 9.486360 6.171370 2.511861 5.003361 8.675472 0.000000 11.081988 6.438324 8.390758 5.871539 7.410685 7.076082 4.721985 6.453918 3.450001 5.067964 8.813816 8.269541 9.756122 3.907070 2.170429 9.521813 2.175811 3.427032 1.096699 7.138242 2.765366 12.174988 4.490257 9.276003 8.275634 5.000775 2.467591 10.425963 4.338108 0.000000 12.787131 8.786316 10.616878 7.253795 9.228709 8.594575 6.385236 8.491200 4.913448 7.092639 10.650655 9.569416 11.407764 4.639764 4.085238 10.922123 2.180431 3.469796 2.679064 9.361448 1.103385 13.728113 6.711015 11.255264 9.314811 5.610023 4.745767 11.693136 3.817933 2.431811 0.000000 12.560907 9.291034 10.906294 6.983758 9.169610 8.347556 6.349512 8.637624 4.889631 7.284841 10.567182 9.151657 11.169295 4.258411 4.441372 10.528320 2.175730 2.959991 3.210874 9.673891 1.107647 13.379517 7.108881 11.277436 8.756780 5.056416 5.297982 11.201522 2.971789 3.407407 1.783221 0.000000 12.554048 9.435699 11.010845 6.956321 9.196524 8.328716 6.376018 8.708944 4.914666 7.363155 10.590863 9.092417 11.157641 4.168780 4.566036 10.477760 2.180514 2.809047 3.363865 9.781363 1.105342 13.345340 7.227431 11.326049 8.660538 4.912124 5.475218 11.127392 2.676750 3.647169 1.787908 1.778470 0.000000 2.046271 8.633770 6.563316 7.475608 5.722599 6.118830 8.390633 6.968620 9.815343 8.177642 4.415141 5.345329 3.329196 10.248767 10.917364 3.958550 12.590953 11.637835 12.233479 7.231776 14.069986 1.099548 9.100152 4.475675 6.058244 9.573233 10.859914 3.666212 12.077601 13.083795 14.712738 14.402601 14.379167 0.000000 2.135393 8.479478 6.680041 6.464556 5.144144 5.194116 7.519794 6.514448 8.858304 7.550175 4.090655 4.205614 2.788251 9.132168 10.053444 2.875752 11.523328 10.486075 11.299326 7.086758 12.961703 1.107026 8.552347 4.519875 4.758412 8.378588 10.130492 2.372483 10.841417 12.210873 13.682200 13.196484 13.267458 1.803514 0.000000 2.135647 8.486886 6.685484 6.473542 5.151904 5.201603 7.530436 6.523035 8.870432 7.560144 4.096866 4.210722 2.792241 9.133989 10.075438 2.878608 11.537255 10.489780 11.321002 7.093850 12.980104 1.107049 8.561717 4.525704 4.762894 8.369627 10.159460 2.370849 10.837675 12.237967 13.679002 13.348176 13.179811 1.803362 1.811425 0.000000 7.027512 0.994557 2.352578 5.969951 4.513999 5.716989 5.129916 3.258484 6.018371 3.695797 4.969120 6.982749 6.371458 7.411270 5.818900 7.270422 8.281543 8.409269 7.054026 1.960618 9.611770 8.489591 3.233058 4.471172 7.874759 7.806628 4.897931 8.341765 9.451763 7.202514 9.589342 10.161677 10.320658 8.906529 8.916124 8.922464 0.000000 C18H15NO3 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 0 278.1974999999998 AuxInfo=1/0/N:21,22,18,19,14,15,16,12,11,10,17,9,13,5,8,6,7,20,4,2,3,1/E:(3,4)(5,6)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.2,21.1/rA:37OOO1N2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHH/rB:;;;;s4s5;s4;s5;s7;s7s8;s5;s6;s1s11;s9;s9;s12s13;;s14s17;s15s17;s2s3s8;s17;s1;s10;s11;s12;s14;s15;s16;s18;s19;s21;s21;s21;s22;s22;s22;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5398113 0.1342863 0.1076929 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= 13203 NPrTT= 68403 LenC2= 10863 LenP2D= 34573. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 250 RedAO= T EigKep= 3.73D-04 NBF= 250 NBsUse= 250 1.00D-06 EigRej= -1.00D+00 NBFU= 250 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= 236 236 236 236 236 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 0 1 -973.773149307081 -973.881210125666 -0.108060818585 -973.937539003395 -0.056328877728 -973.344065613621 0.593473389773 -974.051876893228 -0.707811279607 -974.100722396079 -0.048845502851 -974.103346997079 -0.002624601000 -974.103649389144 -0.000302392064 -974.103731005924 -0.000081616780 -974.103741767077 -0.000010761153 -974.103820586188 -0.000078819111 -974.103818736669 0.000001849519 -974.103821182035 -0.000002445366 -974.103821136563 0.000000045472 -974.103821198868 -0.000000062305 -974.103821200053 -0.000000001185 -974.103821200262 -0.000000000209 -974.103821200289 -0.000000000027 -974.103821200276 0.000000000013 -974.103821200 19 9.693781336215e+02 -5.477373880593e+03 1.930724585037e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=500327036. IVT= 209536 IEndB= 209536 NGot= 939524096 MDV= 447103561 LenX= 447103561 LenY= 447040620 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= 31375 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 37. Will process 38 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111 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= 939523472 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=500128664. 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= 31375 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 114 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 111 vectors produced by pass 0 Test12= 1.33D-14 1.00D-09 XBig12= 1.46D+03 2.27D+01. AX will form 111 AO Fock derivatives at one time. 111 vectors produced by pass 1 Test12= 1.33D-14 1.00D-09 XBig12= 4.54D+02 3.09D+00. 111 vectors produced by pass 2 Test12= 1.33D-14 1.00D-09 XBig12= 2.06D+00 1.13D-01. 111 vectors produced by pass 3 Test12= 1.33D-14 1.00D-09 XBig12= 6.93D-04 2.62D-03. 88 vectors produced by pass 4 Test12= 1.33D-14 1.00D-09 XBig12= 1.52D-07 4.40D-05. 20 vectors produced by pass 5 Test12= 1.33D-14 1.00D-09 XBig12= 1.86D-11 4.31D-07. 2 vectors produced by pass 6 Test12= 1.33D-14 1.00D-09 XBig12= 4.52D-15 7.83D-09. InvSVY: IOpt=1 It= 1 EMax= 3.55D-14 Solved reduced A of dimension 554 with 114 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 256.18 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 437.319 22.135 240.243 0.471 1.032 90.977 835.778 69.095 530.946 0.816 3.441 140.584 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3123.800S 2018-03-29T07:28:10.000+02:00 -18.81315 -18.80142 -18.77145 -14.00247 -10.04476 -9.97609 -9.95807 -9.95208 -9.94689 -9.94451 -9.93540 -9.92425 -9.92163 -9.91709 -9.91635 -9.91474 -9.90704 -9.90341 -9.90340 -9.90125 -9.89841 -9.89331 -1.02019 -0.97751 -0.93851 -0.87400 -0.78584 -0.77431 -0.75492 -0.71698 -0.69168 -0.68439 -0.67280 -0.65011 -0.62482 -0.61696 -0.58446 -0.56697 -0.54437 -0.53892 -0.52130 -0.48932 -0.48298 -0.47780 -0.44773 -0.43770 -0.42682 -0.42084 -0.41492 -0.40765 -0.40616 -0.39994 -0.39465 -0.38149 -0.37779 -0.37544 -0.37170 -0.37136 -0.36747 -0.35519 -0.33920 -0.33842 -0.33712 -0.32790 -0.31331 -0.30520 -0.29350 -0.28737 -0.28501 -0.28014 -0.27329 -0.23937 -0.23418 -0.22447 -0.21744 -0.20850 -0.18899 -0.11401 -0.06838 -0.05093 -0.03502 -0.02114 0.01245 0.03582 0.03753 0.04935 0.08348 0.08757 0.09677 0.10203 0.10555 0.11338 0.13286 0.13974 0.14285 0.14596 0.15039 0.15521 0.15593 0.16076 0.16247 0.16672 0.17648 0.17853 0.18361 0.18869 0.19480 0.19725 0.20868 0.21850 0.22442 0.23114 0.24033 0.24557 0.24776 0.25042 0.25343 0.26600 0.27441 0.27964 0.28001 0.28288 0.28359 0.29042 0.30113 0.30640 0.31990 0.32038 0.32457 0.32645 0.33904 0.34121 0.34386 0.34628 0.35810 0.36734 0.37354 0.37651 0.37914 0.38101 0.38733 0.39534 0.39711 0.40079 0.40401 0.40595 0.41482 0.42209 0.42775 0.43260 0.43536 0.44034 0.44185 0.45547 0.46885 0.47528 0.47824 0.48280 0.50801 0.51036 0.51426 0.52032 0.54388 0.55670 0.57326 0.57750 0.60121 0.60996 0.61409 0.62394 0.64714 0.65620 0.65775 0.66520 0.67570 0.68897 0.70181 0.72409 0.72787 0.73951 0.77017 0.77141 0.77674 0.79256 0.80184 0.80538 0.82585 0.85202 0.85831 0.87532 0.89127 0.90414 0.92809 0.93274 0.95516 0.97402 0.97526 0.99243 1.00469 1.01968 1.03888 1.03948 1.04598 1.05553 1.06316 1.07082 1.08940 1.09806 1.10468 1.11618 1.15025 1.16748 1.18521 1.21077 1.23321 1.25898 1.27902 1.28723 1.30333 1.34543 1.37656 1.45437 1.46908 1.50376 1.52610 1.60833 1.74337 1.79318 22.25076 22.41153 22.47204 22.50576 22.51646 22.55514 22.56435 22.57965 22.60041 22.63105 22.65272 22.68838 22.71904 22.73071 22.73493 22.76666 22.78262 22.80332 31.56938 41.45961 41.54215 41.55569 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 O O O N 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 -0.253886 -0.445054 -0.255731 -0.039315 0.323202 -0.144810 0.031873 0.175468 0.360590 -0.376862 -0.505513 -0.328490 0.325121 -0.375182 -0.373490 -0.353689 0.444022 -0.365016 -0.436111 0.112286 -0.811053 -0.537163 0.269642 0.320399 0.263758 0.278000 0.218010 0.248335 0.228667 0.229599 0.225249 0.234974 0.228777 0.250147 0.223144 0.223022 0.387080 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 O O O N C C C C C C C C C C C C C C C C C C -0.253886 -0.057974 -0.255731 -0.039315 0.323202 -0.144810 0.031873 0.175468 0.360590 -0.107220 -0.185115 -0.064732 0.325121 -0.097182 -0.155481 -0.105355 0.444022 -0.136350 -0.206512 0.112286 -0.122052 0.159151 0.00000 1.02706648e-01 -6.11213857e-01 2.47472655e-02 4.37319262e+02 2.21347896e+01 2.40243350e+02 4.70752403e-01 1.03151770e+00 9.09765130e+01 -4.8210 -2.9227 0.0003 0.0007 0.0008 5.2183 18.7365 30.1818 36.8559 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 18.3699 30.1344 36.8360 44.4621 77.0800 78.4481 87.9373 135.7554 143.0766 186.7608 191.8413 216.0925 233.3486 243.1806 275.4761 293.9729 332.4418 344.2344 391.6028 399.0961 404.1485 414.3660 439.1806 497.5205 503.3847 507.7138 547.3510 577.2915 582.4794 583.5715 610.9969 625.6060 638.3610 688.2038 704.6500 728.2754 746.1732 765.3988 787.0446 802.1095 829.0226 833.8560 849.2745 859.9747 891.9659 924.0926 936.4946 957.2061 961.6058 965.8245 985.0416 1001.8548 1002.0090 1010.1047 1047.3289 1062.8115 1068.2480 1111.5939 1124.8286 1136.4355 1154.1532 1177.4421 1197.0515 1217.9149 1227.0855 1259.7158 1285.2029 1291.2079 1314.3461 1326.9109 1347.0620 1368.7310 1374.5275 1396.5565 1406.0998 1419.2280 1435.8775 1463.8463 1469.5066 1470.9364 1472.5250 1473.9239 1495.0042 1513.9263 1533.0520 1572.2670 1579.9091 1620.9022 1624.9536 1637.5177 2964.0986 2974.0451 3052.8170 3054.6119 3085.9283 3120.2184 3122.4917 3128.9101 3149.7577 3152.5931 3165.8917 3173.9123 3190.1040 3198.2823 3530.7206 3.7425 1.1678 3.2938 9.9947 4.1742 4.2573 3.9882 4.6568 6.0438 4.3156 2.9419 4.8115 5.4792 1.3831 4.1573 3.9481 7.1959 4.0315 5.0046 4.5491 2.9320 3.4379 6.9511 2.8051 3.5340 5.2470 5.0510 6.3267 1.7020 5.1770 2.1380 5.1472 6.9425 3.5969 6.2712 3.0804 5.2862 5.2018 2.6770 5.6569 1.8468 1.5240 8.8834 1.3021 6.9566 1.5180 1.5819 6.0472 1.3637 1.3408 1.4266 1.3656 3.9547 2.9691 1.5700 2.7078 3.0469 1.2559 1.3172 1.4016 1.5123 1.5439 1.1556 2.5180 2.7259 1.8215 1.9676 2.4247 1.6868 4.4885 3.3430 4.3536 4.1672 1.2422 6.4100 3.5954 1.2925 2.4452 1.0573 1.0499 1.0920 1.1575 3.8823 3.1225 6.2778 7.1755 6.0593 6.3680 6.6223 8.5438 1.0329 1.0383 1.0957 1.1042 1.0992 1.0894 1.0883 1.0995 1.0951 1.0871 1.0942 1.0972 1.0921 1.0907 1.0642 0.0007 0.0006 0.0026 0.0116 0.0146 0.0154 0.0182 0.0506 0.0729 0.0887 0.0638 0.1324 0.1758 0.0482 0.1859 0.2010 0.4686 0.2815 0.4522 0.4269 0.2822 0.3478 0.7899 0.4091 0.5276 0.7969 0.8916 1.2423 0.3402 1.0388 0.4703 1.1869 1.6669 1.0037 1.8346 0.9626 1.7341 1.7955 0.9770 2.1443 0.7478 0.6243 3.7751 0.5674 3.2609 0.7637 0.8174 3.2645 0.7430 0.7369 0.8156 0.8076 2.3394 1.7849 1.0147 1.8021 2.0486 0.9143 0.9819 1.0665 1.1869 1.2611 0.9756 2.2006 2.4183 1.7031 1.9148 2.3818 1.7169 4.6563 3.5740 4.8054 4.6388 1.4274 7.4669 4.2668 1.5701 3.0872 1.3452 1.3384 1.3951 1.4815 5.1124 4.2166 8.6931 10.4510 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