Gaussian 09 GINC-KIMIK2032 CBGUSER 000297011 EM64L-G09RevD.01 21-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 184.14919999999995 0 1 AuxInfo=1/0/N:15,14,13,9,10,8,5,12,11,7,6,4,3,2,1/E:(4,5)/CRV:6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3/rA:33OCC3C3C3C3C3C3CCC3C3CCCHHHHHHHHHHHHHHHHHH/rB:s1;s1;s3;s2;s3;s4;s4s5;s2;s2;s6;s7s11;s6;s7;s11;s5;s8;s9;s9;s9;s10;s10;s10;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-25421.inp" -scrdir="/scratch/" chk=000297011.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 000297011 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 16 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 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 1 2 2 2 3 3 4 4 5 5 6 6 7 7 8 9 9 9 10 10 10 11 11 12 13 13 13 14 14 14 15 15 15 2 3 5 9 10 4 6 7 8 8 16 11 13 12 14 17 18 19 20 21 22 23 12 15 24 25 26 27 28 29 30 31 32 33 1.4876 1.3625 1.5004 1.5284 1.5286 1.411 1.4184 1.4143 1.4553 1.34 1.0864 1.4005 1.4932 1.3943 1.4958 1.0903 1.0977 1.0936 1.0974 1.0974 1.0936 1.0975 1.4097 1.4953 1.0867 1.1017 1.0978 1.0979 1.0993 1.0981 1.0994 1.0971 1.0999 1.0999 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 1 1 1 5 5 9 1 1 4 3 3 7 2 2 8 3 3 11 4 4 12 4 4 5 2 2 2 18 18 19 2 2 2 21 21 22 6 6 12 7 7 11 6 6 6 25 25 26 7 7 7 28 28 29 11 11 11 31 31 32 1 2 2 2 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 3 5 9 10 9 10 10 4 6 6 7 8 8 8 16 16 11 13 13 12 14 14 5 17 17 18 19 20 19 20 20 21 22 23 22 23 23 12 15 15 11 24 24 25 26 27 26 27 27 28 29 30 29 30 30 31 32 33 32 33 33 121.4085 113.747 102.6409 102.9751 111.9454 111.8165 113.098 122.914 114.4747 122.611 118.2067 117.9312 123.8619 122.8606 114.6499 122.4894 117.6939 120.0844 122.2217 119.7181 120.6739 119.608 121.1024 117.5169 121.3806 110.8067 111.8193 110.9647 108.173 106.7932 108.0916 110.9569 111.8195 110.8238 108.0487 106.8167 108.1831 120.3648 120.4191 119.2161 121.4054 119.67 118.9246 111.55 111.3761 111.3483 107.1631 107.1503 108.033 111.263 112.571 111.2466 106.8997 107.6863 106.8991 112.8272 111.0676 111.0716 107.252 107.2497 107.0925 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 3 3 2 2 1 1 9 9 10 10 1 1 1 5 5 5 10 10 10 1 1 1 5 5 5 9 9 9 1 1 6 6 1 1 4 4 3 3 8 8 3 3 7 7 2 2 16 16 3 3 13 13 3 3 3 11 11 11 4 4 14 14 4 4 4 12 12 12 6 6 15 15 6 6 6 12 12 12 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 11 11 11 11 11 11 11 11 11 11 2 2 2 3 3 5 5 5 5 5 5 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 4 4 4 4 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 11 11 11 11 13 13 13 13 13 13 12 12 12 12 14 14 14 14 14 14 12 12 12 12 15 15 15 15 15 15 5 9 10 4 6 8 16 8 16 8 16 18 19 20 18 19 20 18 19 20 21 22 23 21 22 23 21 22 23 7 8 7 8 11 13 11 13 12 14 12 14 5 17 5 17 4 17 4 17 12 15 12 15 25 26 27 25 26 27 11 24 11 24 28 29 30 28 29 30 7 24 7 24 31 32 33 31 32 33 2.2445 123.3828 -118.9548 -1.4754 178.7219 -1.6353 178.4768 -117.4221 62.69 114.4898 -65.3981 47.49 168.2558 -70.9726 169.8548 -69.3794 51.3922 -62.7413 58.0245 178.796 70.701 -168.5875 -47.7969 -51.8034 68.9081 -170.3013 -179.2749 -58.5634 62.2272 -179.9429 -0.1014 -0.1561 179.6854 179.9074 -0.091 0.104 -179.8944 0.0892 -179.9142 -179.7422 0.2544 0.7453 -179.1473 -179.4229 0.6845 0.2104 -179.9012 -179.9104 -0.022 0.0144 179.9857 -179.9872 -0.016 -0.3403 -120.0289 119.3132 179.6613 59.9728 -60.6851 0.0244 -179.9965 -179.9722 0.0069 59.7309 179.7016 -60.3401 -120.2725 -0.3018 119.6565 -0.078 179.9427 179.9504 -0.0288 179.859 -59.6788 59.3968 -0.1695 120.2928 -120.6317 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 184 198 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 33 33 33 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= 8001 NPrTT= 40272 LenC2= 7525 LenP2D= 25207. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 186 RedAO= T EigKep= 2.45D-04 NBF= 186 NBsUse= 186 1.00D-06 EigRej= -1.00D+00 NBFU= 186 Using GEDIIS/GDIIS optimizer. local minimum Step number 21 out of a maximum of 184 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00074 0.00282 0.00302 0.00363 0.00724 0.00835 0.01339 0.01484 0.01532 0.01571 0.01698 0.01796 0.01933 0.01983 0.02005 0.02052 0.02076 0.02260 0.04596 0.05605 0.05636 0.05674 0.05679 0.06628 0.07121 0.07152 0.07180 0.07200 0.07225 0.07238 0.08749 0.14283 0.14551 0.15202 0.15830 0.15936 0.15998 0.15999 0.15999 0.16000 0.16000 0.16000 0.16001 0.16007 0.16032 0.16047 0.16132 0.16237 0.16374 0.16643 0.17651 0.22433 0.22937 0.23883 0.24547 0.24846 0.25069 0.25115 0.26352 0.29668 0.30396 0.30803 0.32755 0.32845 0.32860 0.33085 0.33562 0.33679 0.33713 0.33752 0.33786 0.33874 0.33885 0.33904 0.33950 0.33969 0.33980 0.34038 0.34328 0.34426 0.34735 0.34978 0.35236 0.36206 0.37552 0.39641 0.40210 0.41809 0.44409 0.45013 0.46544 0.47399 0.56516 RFO step: Lambda=-1.59158903D-08. 1 2 3 0.00128664 0.00000182 0.00000000 0.00000176 0.00000008 0.00000008 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 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 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 2.85534 2.66340 2.87526 2.90472 2.92571 2.69759 2.67809 2.69291 2.77253 2.57583 2.07185 2.69361 2.86607 2.66982 2.87259 2.07020 2.08551 2.08828 2.08422 2.08621 2.08908 2.08781 2.67948 2.86883 2.07255 2.07904 2.09150 2.09304 2.09040 2.08422 2.09274 2.08464 2.09287 2.09208 2.06162 1.91824 1.81305 1.87962 1.95980 1.93594 1.95156 2.10034 2.04105 2.13949 2.07605 2.05339 2.15228 2.10980 2.04717 2.12565 2.05563 2.10717 2.12039 2.06980 2.11534 2.09803 2.11570 2.06969 2.09745 1.92253 1.92393 1.92783 1.89495 1.89474 1.89918 1.92797 1.92523 1.92404 1.88661 1.90097 1.89825 2.09207 2.09732 2.09378 2.13297 2.07703 2.07318 1.93134 1.94425 1.94214 1.89541 1.88412 1.86401 1.95304 1.93145 1.95106 1.88068 1.86893 1.87496 1.94039 1.94820 1.94710 1.88183 1.88364 1.85895 0.69759 2.79775 -1.41324 -0.47038 2.74226 -0.50483 2.67203 -2.51368 0.66319 1.57176 -1.53455 1.00140 3.09217 -1.09159 3.07325 -1.11917 0.98026 -1.02070 1.07006 -3.11369 1.07140 -3.12709 -1.03042 -1.02831 1.05639 -3.13013 3.05255 -1.14594 0.95073 -3.09379 -0.00834 -0.02738 3.05807 3.09569 -0.04332 0.02687 -3.11213 0.00766 -3.14069 -3.07441 0.06042 0.21315 -2.90021 -2.98724 0.18259 0.07338 -3.09689 -3.10509 0.00782 -0.00716 3.12986 3.13182 -0.01435 -0.09423 -2.20467 2.00053 3.05005 0.93961 -1.13838 0.01145 -3.13621 -3.12346 0.01207 0.99878 3.09652 -1.09751 -2.14967 -0.05194 2.03722 -0.01179 3.13585 3.13436 -0.00118 3.12500 -1.05614 1.02139 -0.02117 2.08088 -2.12478 -0.00001 0.00000 0.00002 -0.00001 -0.00002 0.00000 0.00000 0.00000 0.00000 -0.00001 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 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00014 0.00010 0.00016 0.00000 -0.00002 0.00006 -0.00008 -0.00003 -0.00001 0.00003 0.00004 0.00004 -0.00001 0.00005 -0.00001 0.00001 0.00002 0.00000 0.00005 0.00004 -0.00001 0.00002 -0.00004 -0.00001 0.00003 0.00005 -0.00002 0.00005 0.00003 0.00003 0.00001 0.00004 0.00003 -0.00001 -0.00005 -0.00003 0.00003 0.00012 -0.00005 -0.00001 -0.00006 -0.00010 0.00009 0.00000 0.00000 0.00003 -0.00001 -0.00001 0.00012 -0.00011 0.00002 -0.00005 0.00003 -0.00001 0.00005 -0.00004 0.00001 0.00002 -0.00003 0.00002 -0.00001 -0.00002 0.00007 0.00000 -0.00005 0.00024 -0.00011 -0.00020 0.00003 0.00001 0.00003 -0.00002 0.00000 0.00001 0.00001 -0.00001 0.00000 -0.00004 0.00005 0.00001 0.00012 -0.00018 0.00004 0.00001 -0.00007 0.00004 -0.00002 0.00000 0.00005 -0.00006 -0.00002 0.00005 -0.00004 0.00004 0.00003 0.00037 0.00031 0.00032 -0.00078 -0.00064 0.00015 0.00019 0.00016 0.00020 0.00027 0.00032 0.00142 0.00151 0.00142 0.00138 0.00147 0.00138 0.00129 0.00138 0.00129 0.00135 0.00148 0.00131 0.00132 0.00144 0.00128 0.00143 0.00155 0.00139 0.00033 0.00065 0.00018 0.00050 -0.00031 -0.00015 -0.00015 0.00000 -0.00007 -0.00006 -0.00041 -0.00040 -0.00015 -0.00028 0.00019 0.00005 -0.00026 -0.00012 -0.00030 -0.00017 0.00002 -0.00009 -0.00014 -0.00025 -0.00299 -0.00315 -0.00324 -0.00283 -0.00299 -0.00308 -0.00005 -0.00008 -0.00006 -0.00009 0.00043 0.00036 0.00039 0.00044 0.00037 0.00040 0.00008 0.00011 0.00019 0.00022 -0.00140 -0.00151 -0.00145 -0.00151 -0.00162 -0.00157 -0.00004 -0.00004 -0.00004 -0.00001 -0.00002 -0.00003 0.00002 0.00000 0.00001 -0.00002 -0.00002 -0.00001 -0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00004 -0.00005 0.00001 0.00002 0.00002 0.00001 -0.00002 -0.00002 -0.00003 -0.00001 0.00000 -0.00002 -0.00003 -0.00002 -0.00001 -0.00001 -0.00002 0.00001 0.00002 0.00003 -0.00004 0.00002 -0.00003 0.00001 -0.00004 0.00004 -0.00001 -0.00001 0.00002 -0.00003 -0.00006 0.00008 -0.00004 0.00003 0.00001 -0.00001 -0.00001 0.00002 -0.00002 0.00001 0.00001 0.00010 0.00003 -0.00013 -0.00004 0.00001 0.00004 -0.00007 0.00007 0.00000 0.00005 -0.00001 -0.00004 0.00000 0.00001 -0.00001 0.00002 -0.00001 -0.00001 0.00002 0.00000 -0.00002 0.00003 -0.00004 0.00000 -0.00003 0.00005 0.00003 0.00000 -0.00002 -0.00002 0.00002 0.00000 0.00001 -0.00002 -0.00001 0.00000 0.00006 0.00003 0.00002 0.00011 -0.00009 -0.00011 0.00005 -0.00012 0.00004 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0.00012 -0.00168 -0.00179 -0.00173 -0.00156 -0.00167 -0.00161 2.85516 2.66347 2.87538 2.90471 2.92566 2.69762 2.67803 2.69288 2.77254 2.57584 2.07187 2.69364 2.86605 2.66986 2.87258 2.07020 2.08553 2.08827 2.08423 2.08620 2.08908 2.08785 2.67947 2.86883 2.07256 2.07908 2.09145 2.09309 2.09044 2.08423 2.09272 2.08466 2.09290 2.09206 2.06155 1.91822 1.81310 1.87977 1.95971 1.93595 1.95147 2.10024 2.04111 2.13953 2.07604 2.05341 2.15228 2.10976 2.04723 2.12562 2.05561 2.10715 2.12043 2.06978 2.11538 2.09801 2.11569 2.06972 2.09744 1.92264 1.92395 1.92768 1.89498 1.89474 1.89917 1.92814 1.92520 1.92385 1.88668 1.90097 1.89824 2.09206 2.09734 2.09378 2.13300 2.07700 2.07317 1.93133 1.94430 1.94213 1.89557 1.88390 1.86406 1.95302 1.93143 1.95113 1.88065 1.86891 1.87498 1.94035 1.94817 1.94717 1.88177 1.88367 1.85897 0.69802 2.79809 -1.41291 -0.47106 2.74154 -0.50480 2.67227 -2.51364 0.66343 1.57198 -1.53413 1.00319 3.09408 -1.08978 3.07500 -1.11730 0.98203 -1.01908 1.07181 -3.11205 1.07286 -3.12544 -1.02894 -1.02692 1.05796 -3.12873 3.05411 -1.14419 0.95231 -3.09358 -0.00791 -0.02711 3.05856 3.09555 -0.04324 0.02669 -3.11210 0.00758 -3.14078 -3.07473 0.06010 0.21317 -2.90054 -2.98699 0.18249 0.07312 -3.09680 -3.10557 0.00770 -0.00725 3.12989 3.13152 -0.01452 -0.09806 -2.20872 1.99640 3.04643 0.93577 -1.14230 0.01126 -3.13635 -3.12364 0.01193 1.00041 3.09808 -1.09588 -2.14805 -0.05038 2.03884 -0.01152 3.13609 3.13451 -0.00107 3.12332 -1.05793 1.01966 -0.02273 2.07920 -2.12639 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000018 0.000004 0.006552 0.001287 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.261195e-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 1 1 2 2 2 3 3 4 4 5 5 6 6 7 7 8 9 9 9 10 10 10 11 11 12 13 13 13 14 14 14 15 15 15 2 3 5 9 10 4 6 7 8 8 16 11 13 12 14 17 18 19 20 21 22 23 12 15 24 25 26 27 28 29 30 31 32 33 1.511 1.4094 1.5215 1.5371 1.5482 1.4275 1.4172 1.425 1.4672 1.3631 1.0964 1.4254 1.5167 1.4128 1.5201 1.0955 1.1036 1.1051 1.1029 1.104 1.1055 1.1048 1.4179 1.5181 1.0967 1.1002 1.1068 1.1076 1.1062 1.1029 1.1074 1.1031 1.1075 1.1071 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 1 1 1 5 5 9 1 1 4 3 3 7 2 2 8 3 3 11 4 4 12 4 4 5 2 2 2 18 18 19 2 2 2 21 21 22 6 6 12 7 7 11 6 6 6 25 25 26 7 7 7 28 28 29 11 11 11 31 31 32 1 2 2 2 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 3 5 9 10 9 10 10 4 6 6 7 8 8 8 16 16 11 13 13 12 14 14 5 17 17 18 19 20 19 20 20 21 22 23 22 23 23 12 15 15 11 24 24 25 26 27 26 27 27 28 29 30 29 30 30 31 32 33 32 33 33 118.1221 109.9072 103.88 107.6943 112.2882 110.9212 111.816 120.3407 116.9437 122.5836 118.9489 117.6508 123.3165 120.8827 117.2945 121.7908 117.7786 120.732 121.4892 118.5909 121.1999 120.2081 121.2209 118.5842 120.175 110.1527 110.2331 110.4567 108.5724 108.5605 108.8152 110.4647 110.3075 110.2397 108.0946 108.9173 108.7619 119.867 120.1678 119.9647 122.2099 119.0049 118.7843 110.6578 111.3973 111.2763 108.5992 107.9522 106.8001 111.9011 110.664 111.7875 107.7551 107.082 107.4271 111.1761 111.6235 111.5607 107.8207 107.9246 106.5099 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 3 3 3 2 2 1 1 9 9 10 10 1 1 1 5 5 5 10 10 10 1 1 1 5 5 5 9 9 9 1 1 6 6 1 1 4 4 3 3 8 8 3 3 7 7 2 2 16 16 3 3 13 13 3 3 3 11 11 11 4 4 14 14 4 4 4 12 12 12 6 6 15 15 6 6 6 12 12 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 11 11 11 11 11 11 11 11 11 2 2 2 3 3 5 5 5 5 5 5 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 4 4 4 4 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 11 11 11 11 13 13 13 13 13 13 12 12 12 12 14 14 14 14 14 14 12 12 12 12 15 15 15 15 15 5 9 10 4 6 8 16 8 16 8 16 18 19 20 18 19 20 18 19 20 21 22 23 21 22 23 21 22 23 7 8 7 8 11 13 11 13 12 14 12 14 5 17 5 17 4 17 4 17 12 15 12 15 25 26 27 25 26 27 11 24 11 24 28 29 30 28 29 30 7 24 7 24 31 32 33 31 32 39.969 160.2994 -80.9729 -26.9509 157.1201 -28.9249 153.0961 -144.0231 37.998 90.0554 -87.9235 57.3762 177.1682 -62.5433 176.0841 -64.1238 56.1647 -58.482 61.31 -178.4015 61.3866 -179.1689 -59.0386 -58.9178 60.5267 -179.343 174.898 -65.6575 54.4728 -177.2611 -0.4779 -1.5686 175.2147 177.3698 -2.4818 1.5397 -178.3119 0.439 -179.948 -176.151 3.462 12.2125 -166.1696 -171.1561 10.4617 4.2046 -177.4388 -177.9085 0.4481 -0.4105 179.3277 179.4399 -0.8219 -5.3989 -126.3183 114.6219 174.755 53.8357 -65.2241 0.6559 -179.6916 -178.9611 0.6915 57.226 177.4173 -62.8824 -123.1672 -2.9759 116.7244 -0.6758 179.6709 179.5855 -0.0678 179.0492 -60.5125 58.5214 -1.2129 119.2254 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 184.14919999999995 AuxInfo=1/0/N:15,14,13,9,10,8,5,12,11,7,6,4,3,2,1/E:(4,5)/CRV:6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3/rA:33OCC3C3C3C3C3C3CCC3C3CCCHHHHHHHHHHHHHHHHHH/rB:s1;s1;s3;s2;s3;s4;s4s5;s2;s2;s6;s7s11;s6;s7;s11;s5;s8;s9;s9;s9;s10;s10;s10;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.487617 0.000000 1.362540 2.486392 0.000000 2.436544 2.905915 1.410992 0.000000 2.502383 1.500412 2.810231 2.434794 0.000000 2.338724 3.739463 1.418378 2.481905 4.227598 0.000000 3.696546 4.318822 2.424364 1.414294 3.742708 2.844343 0.000000 2.836608 2.495719 2.456123 1.455314 1.339985 3.783656 2.532162 0.000000 2.354590 1.528383 3.449161 3.969991 2.510228 4.520047 5.329703 3.546682 0.000000 2.360212 1.528558 3.421152 3.931954 2.508464 4.488901 5.280486 3.524212 2.550582 0.000000 3.617726 4.895890 2.412391 2.830164 5.065321 1.400511 2.445431 4.283534 5.730622 5.687297 0.000000 4.132887 5.117645 2.772614 2.428904 4.863040 2.438220 1.394336 3.789320 6.057165 6.005985 1.409747 0.000000 2.731852 4.209830 2.522827 3.836968 5.107990 1.493174 4.337188 4.974233 4.730983 4.715524 2.533979 3.822606 0.000000 4.963669 5.279463 3.806688 2.529082 4.329022 4.339874 1.495835 2.989312 6.278091 6.225678 3.807100 2.498526 5.832881 0.000000 4.852267 6.233976 3.796518 4.325087 6.531150 2.513606 3.800142 5.778843 6.973144 6.930051 1.495345 2.506262 2.953909 5.001500 0.000000 3.468861 2.188902 3.895252 3.440022 1.086428 5.311571 4.656927 2.130688 2.841558 2.860166 6.139123 5.860359 6.144286 5.009354 7.611233 0.000000 3.925537 3.494206 3.429841 2.184673 2.122681 4.657797 2.754922 1.090281 4.446593 4.427408 4.918924 4.139133 5.947723 2.618094 6.391104 2.491326 0.000000 2.486326 2.175463 3.720863 4.558553 3.456369 4.516613 5.878098 4.406909 1.097652 2.836946 5.830828 6.396267 4.372766 6.985492 6.915157 3.877141 5.383636 0.000000 3.336582 2.185026 4.429402 4.782976 2.863613 5.571728 6.156838 4.079795 1.093582 2.814162 6.764874 7.002991 5.787563 6.957782 8.040428 2.771391 4.835854 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4.265788 0.000000 3.750872 4.317391 2.457178 1.425025 3.776288 2.881133 0.000000 2.821586 2.510382 2.476744 1.467162 1.363069 3.801822 2.545583 0.000000 2.400017 1.537113 3.706297 4.257138 2.540031 4.805848 5.679862 3.734615 0.000000 2.470234 1.548217 3.185272 3.580190 2.528702 4.218179 4.819778 3.340385 2.555087 0.000000 3.705912 4.917537 2.433736 2.851040 5.119334 1.425395 2.478322 4.314334 6.092299 5.299860 0.000000 4.200369 5.118093 2.792111 2.440008 4.905052 2.460736 1.412807 3.811511 6.432296 5.525164 1.417922 0.000000 2.831792 4.273187 2.550574 3.879250 5.175148 1.516659 4.397605 5.020604 4.972739 4.639350 2.567182 3.861739 0.000000 5.026793 5.288200 3.863846 2.566263 4.371561 4.400969 1.520107 3.020212 6.639511 5.751874 3.862844 2.543199 5.917442 0.000000 4.960873 6.273336 3.834264 4.368937 6.605705 2.551729 3.857886 5.832187 7.355443 6.559563 1.518119 2.542728 2.980630 5.081978 0.000000 3.446990 2.246551 3.939332 3.475020 1.096378 5.354491 4.691126 2.152812 2.754252 3.095171 6.197228 5.905711 6.216500 5.047534 7.690425 0.000000 3.900059 3.512009 3.453854 2.211490 2.135231 4.680853 2.790274 1.095500 4.614811 4.275303 4.960410 4.182703 5.990742 2.679085 6.456022 2.491365 0.000000 2.604592 2.179341 4.008740 4.850068 3.491094 4.859759 6.240638 4.588028 1.103602 2.792108 6.241388 6.800487 4.692500 7.349886 7.355436 3.817744 5.550977 0.000000 3.386946 2.181465 4.608191 4.955451 2.831033 5.788724 6.372075 4.171808 1.105068 2.816626 7.029387 7.253088 6.016906 7.169871 8.338643 2.635886 4.908218 1.793314 0.000000 2.653898 2.182700 3.860431 4.353708 2.770918 4.928877 5.731607 3.813383 1.102923 3.513253 6.170062 6.484293 5.118892 6.657041 7.423645 2.927579 4.597166 1.791438 1.795491 0.000000 2.728457 2.193380 2.930149 3.139958 2.776671 3.859108 4.169572 3.146026 3.510505 1.103977 4.722414 4.829082 4.497589 5.064035 5.973217 3.495534 4.025382 3.780409 3.842001 4.350875 0.000000 3.442262 2.192513 4.168631 4.328415 2.787725 5.282908 5.546332 3.764733 2.856090 1.105496 6.308014 6.396520 5.742634 6.270882 7.603704 2.969842 4.525573 3.215908 2.671475 3.859303 1.788573 0.000000 2.705899 2.191141 3.580827 4.307895 3.487126 4.336840 5.514412 4.294393 2.765879 1.104823 5.529364 6.003602 4.394014 6.596967 6.621134 4.059637 5.289768 2.546217 3.113633 3.780190 1.797292 1.796784 0.000000 5.296957 6.188743 3.888787 3.432898 5.885450 3.446979 2.168297 4.706017 7.518065 6.540983 2.170474 1.096744 4.735335 2.732556 2.727337 6.842643 4.901935 7.897103 8.320604 7.551157 5.775042 7.377234 7.027759 0.000000 2.336298 3.673130 2.637875 4.064542 4.809060 2.165173 4.887392 4.948817 4.141151 4.042357 3.471048 4.625041 1.100182 6.385254 4.064267 5.773804 5.995568 3.713395 5.177143 4.358071 4.140502 5.115312 3.652536 5.592001 0.000000 3.670998 4.992805 3.320692 4.564807 5.948296 2.179452 4.922212 5.769894 5.759551 5.052241 2.857130 4.207036 1.106772 6.417128 2.866837 7.000335 6.732183 5.387310 6.749484 6.041065 4.782858 6.144935 4.680781 4.949545 1.792226 0.000000 3.522977 5.022130 3.252854 4.499345 5.846699 2.178560 4.905467 5.643596 5.546542 5.592164 2.929729 4.249392 1.107591 6.394233 3.029414 6.860130 6.553335 5.254319 6.635251 5.496890 5.520799 6.683224 5.357249 5.020604 1.785590 1.777730 0.000000 5.258114 5.242865 4.230792 2.884189 4.242888 4.933829 2.188340 2.998760 6.646168 5.487400 4.540902 3.302079 6.427622 1.106195 5.799347 4.799925 2.549622 7.396585 7.034588 6.799305 4.737460 5.849318 6.406498 3.532375 6.789008 6.863826 7.043260 0.000000 5.898528 6.290637 4.627254 3.474659 5.453483 4.887707 2.170354 4.105433 7.661718 6.682262 4.044873 2.627611 6.379697 1.102923 5.005696 6.149197 3.771357 8.318691 8.231879 7.673876 5.914180 7.239911 7.468378 2.350160 6.990076 6.769811 6.788506 1.784436 0.000000 5.276552 5.462542 4.254030 2.919919 4.361070 4.920662 2.187869 3.027956 6.661781 6.158841 4.503546 3.264582 6.407065 1.107428 5.744270 4.891052 2.421679 7.466764 7.154019 6.521879 5.628228 6.615975 7.055827 3.476736 6.808657 7.044928 6.773596 1.780378 1.781696 0.000000 5.850065 7.085793 4.608881 4.864380 7.242987 3.470450 4.044603 6.315520 8.245761 7.358887 2.175211 2.632515 4.072852 5.010753 1.103146 8.304786 6.789797 8.327209 9.197569 8.291695 6.679458 8.359142 7.511391 2.349701 5.148013 3.938622 4.085850 5.768042 4.696580 5.695548 0.000000 5.198540 6.475407 4.206195 4.893512 6.986679 2.883168 4.515033 6.337486 7.554376 6.530116 2.184124 3.277838 2.962808 5.770809 1.107501 8.082120 7.045928 7.430935 8.516598 7.756866 5.913605 7.578467 6.448307 3.491889 3.997910 2.442030 3.188269 6.344669 5.717433 6.538549 1.786417 0.000000 5.168306 6.594311 4.202568 4.891547 7.002523 2.868786 4.521577 6.309931 7.497851 7.046567 2.183020 3.291404 2.923889 5.777634 1.107083 8.073712 6.962983 7.430933 8.540596 7.445191 6.602816 8.122237 7.036695 3.515822 4.005682 2.941092 2.564113 6.585591 5.744223 6.289856 1.787258 1.774559 0.000000 0.9003157 0.4906975 0.3451543 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= 184 184 184 184 184 MxSgAt= 33 MxSgA2= 33. 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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= 8001 NPrTT= 40272 LenC2= 7518 LenP2D= 25120. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 186 RedAO= T EigKep= 2.73D-04 NBF= 186 NBsUse= 186 1.00D-06 EigRej= -1.00D+00 NBFU= 186 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= 184 184 184 184 184 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 0 1 -618.322495309577 -618.444751949107 -0.122256639530 -618.648702576089 -0.203950626981 -618.650356425407 -0.001653849318 -618.667171263494 -0.016814838087 -618.667703566181 -0.000532302688 -618.667718499897 -0.000014933716 -618.667730115337 -0.000011615439 -618.667895333821 -0.000165218484 -618.667895421879 -0.000000088058 -618.667895810046 -0.000000388167 -618.667895967922 -0.000000157876 -618.667895984019 -0.000000016097 -618.667895984830 -0.000000000811 -618.667895984884 -0.000000000054 -618.667895984870 0.000000000014 -618.667895984887 -0.000000000016 -618.667895985 17 6.161816530437e+02 -3.448121370379e+03 1.208537435714e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=154626280. IVT= 124636 IEndB= 124636 NGot= 939524096 MDV= 788167325 LenX= 788167325 LenY= 788132288 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= 17391 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -3.77423210e-01 2.17541600e-01 1.37153836e-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 8 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 -0.010048599 -0.005978230 -0.000739851 -0.003600158 -0.011695869 -0.000011879 0.021966653 -0.003227807 0.000273831 0.001948019 -0.001788785 0.000082740 -0.015423950 -0.003545972 -0.000183667 -0.009909960 0.006963262 0.000011527 0.000019846 0.004582137 0.000030183 0.016167721 0.010972585 -0.000084196 -0.005866391 -0.001027309 -0.006643693 -0.005376938 -0.001002187 0.007008688 0.009412900 0.006336528 0.000016111 0.002096347 -0.004347221 -0.000008837 -0.007536315 -0.009379778 0.000005592 0.000470410 0.010364304 0.000053321 0.006734494 -0.006346655 -0.000005834 -0.005167978 0.004643527 -0.000083711 -0.002308879 0.003267253 0.000005304 -0.000055077 -0.004428267 0.003066272 -0.007662745 0.003002003 0.000191440 0.002581992 0.003078803 -0.002460706 0.002722817 0.003139900 0.002351306 -0.007614686 0.003074269 0.000143962 -0.000251776 -0.004672717 -0.002939886 0.005417542 0.002703068 0.000033468 0.000895647 0.001470473 -0.000017078 0.004232188 -0.003630659 0.003547234 0.004162360 -0.003641126 -0.003600545 -0.002567057 0.003752253 0.003090204 0.003540266 -0.001500393 -0.000001350 -0.002507755 0.003806275 -0.003165489 0.002077900 0.003879427 0.000018704 0.000726913 -0.004424182 0.002992081 0.000724251 -0.004398912 -0.002975246 0.021966653 0.005336784 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -618.677215015005 -618.677235704961 -0.000020689955 -618.677235532199 0.000000172761 -618.677235753743 -0.000000221544 -618.677235757956 -0.000000004213 -618.677235758337 -0.000000000380 -618.677235758443 -0.000000000106 -618.677235758441 0.000000000002 -618.677235758 8 6.154111314976e+02 -3.428893985656e+03 1.199408683551e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=154626280. IVT= 124636 IEndB= 124636 NGot= 939524096 MDV= 788167325 LenX= 788167325 LenY= 788132288 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= 17391 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (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 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 -18.774304 -9.968172 -9.948167 -9.906349 -9.904606 -9.903410 -9.900923 -9.899864 -9.899114 -9.887766 -9.885615 -9.885609 -9.885082 -9.884445 -9.877424 -0.949657 -0.775075 -0.743561 -0.715139 -0.693843 -0.660186 -0.639617 -0.622784 -0.610523 -0.584362 -0.545126 -0.543742 -0.504732 -0.463212 -0.447463 -0.440291 -0.403198 -0.398637 -0.388552 -0.380001 -0.373343 -0.365216 -0.357691 -0.349375 -0.348408 -0.343888 -0.342564 -0.341040 -0.334112 -0.322015 -0.318856 -0.309314 -0.304882 -0.298341 -0.288162 -0.269662 -0.246788 -0.245843 -0.187819 -0.171825 -0.056462 -0.013867 0.020647 0.058189 0.089312 0.096097 0.103334 0.107625 0.115637 0.120273 0.124246 0.133482 0.136543 0.140774 0.149850 0.152320 0.155209 0.161389 0.162223 0.175256 0.175611 0.179121 0.180269 0.183554 0.189714 0.197469 0.204792 0.212089 0.219988 0.220956 0.225451 0.244724 0.247712 0.254780 0.263266 0.276949 0.281258 0.293467 0.297575 0.301327 0.307058 0.321788 0.327059 0.329507 0.350280 0.354530 0.358287 0.371614 0.380459 0.382075 0.387037 0.389702 0.397297 0.404176 0.411595 0.418615 0.426528 0.434106 0.444501 0.446110 0.455546 0.465576 0.481221 0.484855 0.497378 0.506077 0.530714 0.552291 0.568195 0.585488 0.597490 0.610200 0.630337 0.649861 0.662944 0.695973 0.761828 0.767873 0.784237 0.817084 0.849387 0.859343 0.881199 0.898832 0.914812 0.943585 0.958632 0.973664 0.983830 1.009410 1.019030 1.039688 1.047007 1.070980 1.080590 1.086780 1.102500 1.112973 1.119186 1.123496 1.149488 1.153695 1.156048 1.170867 1.201800 1.214149 1.228555 1.239983 1.255859 1.293619 1.299339 1.349377 1.381392 1.396330 1.438041 1.823885 22.320608 22.501667 22.544894 22.589254 22.623270 22.628855 22.637944 22.648733 22.658027 22.665076 22.712844 22.750417 22.758932 22.844972 41.595989 29.116104 15.961349 15.954015 15.955222 15.955392 15.954148 15.952980 15.954662 15.954192 15.955805 15.955800 15.955644 15.953732 15.955747 15.955842 2.459360 1.521259 1.569844 1.501752 1.582462 1.500900 1.386855 1.354662 1.530069 1.552646 1.563463 1.532974 1.455779 1.530977 1.267935 1.255488 1.160724 1.194719 1.173614 1.041334 1.059329 0.936899 1.468194 1.138492 1.121599 1.033544 1.107375 1.356906 1.204271 1.236229 1.201864 1.420284 1.242641 1.385574 1.543722 1.631804 1.141095 1.921790 1.321873 1.604631 1.452000 1.563713 1.522502 2.070586 1.068342 1.053103 1.339900 1.184390 1.534817 1.211868 1.047183 1.159608 1.314252 1.287921 0.892259 0.945545 1.137802 0.980315 1.296550 1.155407 1.140605 1.104413 1.184172 1.067269 1.282080 1.224787 1.318128 1.122267 1.418569 1.280177 1.175674 1.415890 1.196786 1.412904 1.192400 1.321126 1.553878 1.720315 1.594407 1.494133 1.454724 1.399971 1.990593 1.258380 1.544211 1.527637 2.027579 2.014264 2.194257 2.407335 1.586732 1.782550 1.918876 2.080216 2.008986 1.933836 1.777699 2.335725 1.590178 1.903532 2.634838 2.040571 1.857103 1.975428 1.703867 1.919157 1.863631 1.826569 2.077422 2.409471 2.257978 1.957321 2.868098 3.089899 2.918118 2.086806 2.186212 2.189900 2.265760 2.403781 2.699694 2.586190 3.140355 2.829685 2.973755 2.956083 2.934908 3.059672 2.994999 2.854423 2.657214 2.847284 2.786994 2.671692 2.566796 2.726033 2.810622 2.696818 2.693298 2.697073 2.829430 2.664823 2.663283 2.669721 2.874471 2.845470 2.964959 2.702527 2.806172 2.909293 3.146611 2.677007 2.707441 2.900516 2.936053 5.490727 57.410404 57.406658 57.408587 57.412570 57.401251 57.392594 57.397867 57.392627 57.393716 57.393792 57.399400 57.401283 57.394504 57.388162 105.840687 6.154111314976D+02 PT4472.300S 2018-04-21T23:58:21.000+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 O 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 -0.299753 0.235121 -0.011497 0.206521 -0.242821 0.141902 0.408914 -0.328108 -0.716410 -0.715024 0.443935 -0.780889 -0.830519 -0.864973 -0.840706 0.238934 0.249456 0.238493 0.206633 0.238265 0.238267 0.207503 0.238215 0.241849 0.270201 0.221401 0.222009 0.229170 0.240059 0.228866 0.234843 0.225107 0.225036 0.00000 -9.90341 -9.90092 -9.89986 -9.89911 -9.88777 -9.88562 -9.88561 -9.88508 -9.88444 -9.87742 -0.94966 -0.77508 -0.74356 -0.71514 -0.69384 -0.66019 -0.63962 -0.62278 -0.61052 -0.58436 -0.54513 -0.54374 -0.50473 -0.46321 -0.44746 -0.44029 -0.40320 -0.39864 -0.38855 -0.38000 -0.37334 -0.36522 -0.35769 -0.34938 -0.34841 -0.34389 -0.34256 -0.34104 -0.33411 -0.32201 -0.31886 -0.30931 -0.30488 -0.29834 -0.28816 -0.26966 -0.24679 -0.24584 -0.18782 -0.17182 -0.05646 -0.01387 0.02065 0.05819 0.08931 0.09610 0.10333 0.10762 0.11564 0.12027 0.12425 0.13348 0.13654 0.14077 0.14985 0.15232 0.15521 0.16139 0.16222 0.17526 0.17561 0.17912 0.18027 0.18355 0.18971 0.19747 0.20479 0.21209 0.21999 0.22096 0.22545 0.24472 0.24771 0.25478 0.26327 0.27695 0.28126 0.29347 0.29758 0.30133 0.30706 0.32179 0.32706 0.32951 0.35028 0.35453 0.35829 0.37161 0.38046 0.38207 0.38704 0.38970 0.39730 0.40418 0.41160 0.41861 0.42653 0.43411 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0.88721 0.91786 0.90971 0.16578 0.21632 0.20606 1.17426 0.81425 0.72748 0.68949 0.92491 0.92432 0.85905 0.22962 0.22513 0.13131 1.17441 0.81390 0.75493 0.41198 0.89456 0.91503 0.76372 -0.20695 -0.13106 0.19207 1.17435 0.81397 0.74552 0.56699 0.91920 0.91104 0.79771 0.25932 0.26696 0.27595 1.17417 0.81430 0.72067 0.72894 0.95226 0.86825 0.91535 0.26388 0.16542 0.21543 1.17419 0.81428 0.72178 0.73615 0.93376 0.87695 0.92119 0.27904 0.16365 0.22520 1.17419 0.81428 0.72239 0.73723 0.89015 0.92067 0.91981 0.19080 0.22856 0.23007 0.51428 0.25859 0.51679 0.24536 0.50918 0.26028 0.50929 0.28945 0.50880 0.25208 0.50946 0.24924 0.50870 0.27821 0.50911 0.26479 0.51807 0.24871 0.50803 0.22504 0.50919 0.27601 0.50787 0.26773 0.50879 0.25947 0.51253 0.25202 0.50845 0.26466 0.51252 0.25672 0.50802 0.26648 0.50813 0.26616 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 O 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 -0.304794 0.246053 -0.007618 0.185354 -0.237055 0.155902 0.370867 -0.312791 -0.721234 -0.699833 0.417414 -0.731017 -0.818687 -0.846188 -0.828162 0.227129 0.237847 0.230541 0.201263 0.239123 0.241305 0.213086 0.226100 0.233224 0.266935 0.214797 0.224403 0.231737 0.235446 0.226888 0.230755 0.225499 0.225711 0.00000 -2.35686281e-01 2.49128435e-01 2.45209432e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.5991 0.6332 0.6233 1.0716 -79.6162 -84.6391 -94.0845 -1.7544 0.3848 -0.9351 6.4971 1.4742 -7.9713 -1.7544 0.3848 -0.9351 -6.5789 15.2183 15.2063 8.4052 2.2211 6.7043 -0.0660 -1.1316 4.2930 3.6786 -2646.2701 -1486.8974 -315.0331 1.6944 -60.8117 4.2754 -34.1940 -83.3136 -20.5514 -695.3682 -533.1173 -304.6256 -5.8143 -23.7591 -3.9636 0 -618.6772358 7.234E-9 8.68E-6 4.8304019,1.0960303,-5.9264322,-1.3043468,0.2861131,-0.6952392 C01 [X(C14H18O1)] -0.2356863 0.2491284 0.2452094 @ -0.000009044 0.000012311 -0.000005730 0.000011051 -0.000042252 0.000017866 0.000002574 0.000001196 -0.000011627 0.000000694 -0.000000491 -0.000007144 0.000002537 0.000021755 -0.000010091 0.000003344 -0.000001547 -0.000000275 -0.000000579 0.000007132 0.000009071 -0.000002091 -0.000008144 -0.000001834 -0.000000239 0.000008924 0.000003797 0.000013243 0.000022288 -0.000004455 -0.000003183 -0.000003731 0.000017219 -0.000005778 0.000000939 0.000010796 0.000002761 0.000005337 0.000001984 0.000001324 -0.000004820 -0.000006969 -0.000003786 0.000002845 -0.000005731 -0.000002918 0.000001245 0.000007352 -0.000003547 0.000003225 0.000009626 -0.000005780 -0.000003623 -0.000005907 0.000000087 0.000002348 -0.000004075 0.000008841 0.000002304 0.000001863 -0.000006032 -0.000008289 -0.000002871 -0.000007217 -0.000013870 -0.000006123 0.000004367 -0.000015167 -0.000010178 -0.000000045 0.000000900 0.000001928 0.000000765 0.000000241 -0.000006708 0.000007067 -0.000000462 -0.000010804 -0.000003422 0.000002078 -0.000012657 0.000000563 -0.000002464 0.000020784 0.000000828 0.000000407 -0.000000343 -0.000011446 0.000005551 0.000019303 0.000000985 0.000002444 -0.000000215 0.000001595 -0.000001351 -0.000003741 0.000002479 0.000002742 -0.000004112 184.14919999999995 AuxInfo=1/0/N:15,14,13,9,10,8,5,12,11,7,6,4,3,2,1/E:(4,5)/CRV:6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3/rA:33OCC3C3C3C3C3C3CCC3C3CCCHHHHHHHHHHHHHHHHHH/rB:s1;s1;s3;s2;s3;s4;s4s5;s2;s2;s6;s7s11;s6;s7;s11;s5;s8;s9;s9;s9;s10;s10;s10;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2032 CBGUSER 000297011 EM64L-G09RevD.01 21-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 93 C1[X(C14H18O)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 184.14919999999995 0 1 AuxInfo=1/0/N:15,14,13,9,10,8,5,12,11,7,6,4,3,2,1/E:(4,5)/CRV:6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3/rA:33OCC3C3C3C3C3C3CCC3C3CCCHHHHHHHHHHHHHHHHHH/rB:s1;s1;s3;s2;s3;s4;s4s5;s2;s2;s6;s7s11;s6;s7;s11;s5;s8;s9;s9;s9;s10;s10;s10;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-26437.inp" -scrdir="/scratch/" chk=000297011-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 000297011 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 16 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 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000120 0.000038 0.045890 0.009870 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.949550e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 995.3969414157 186 432 186 55 55 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 33 33 33 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 0 184.14919999999995 AuxInfo=1/0/N:15,14,13,9,10,8,5,12,11,7,6,4,3,2,1/E:(4,5)/CRV:6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3/rA:33OCC3C3C3C3C3C3CCC3C3CCCHHHHHHHHHHHHHHHHHH/rB:s1;s1;s3;s2;s3;s4;s4s5;s2;s2;s6;s7s11;s6;s7;s11;s5;s8;s9;s9;s9;s10;s10;s10;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.510980 0.000000 1.409412 2.505411 0.000000 2.461065 2.906493 1.427506 0.000000 2.482679 1.521522 2.849623 2.466518 0.000000 2.409346 3.756652 1.417183 2.495017 4.265788 0.000000 3.750872 4.317391 2.457178 1.425025 3.776288 2.881134 0.000000 2.821585 2.510382 2.476745 1.467161 1.363068 3.801822 2.545583 0.000000 2.400017 1.537113 3.706298 4.257138 2.540031 4.805848 5.679861 3.734615 0.000000 2.470234 1.548217 3.185273 3.580190 2.528702 4.218180 4.819778 3.340385 2.555087 0.000000 3.705912 4.917537 2.433736 2.851040 5.119334 1.425395 2.478323 4.314334 6.092300 5.299861 0.000000 4.200369 5.118093 2.792111 2.440009 4.905052 2.460736 1.412808 3.811511 6.432296 5.525165 1.417922 0.000000 2.831792 4.273187 2.550574 3.879251 5.175148 1.516659 4.397606 5.020604 4.972739 4.639350 2.567183 3.861739 0.000000 5.026792 5.288200 3.863846 2.566262 4.371561 4.400969 1.520106 3.020212 6.639511 5.751874 3.862843 2.543200 5.917442 0.000000 4.960873 6.273335 3.834263 4.368937 6.605705 2.551729 3.857886 5.832187 7.355443 6.559564 1.518119 2.542728 2.980630 5.081978 0.000000 3.446990 2.246551 3.939333 3.475020 1.096378 5.354492 4.691126 2.152812 2.754252 3.095171 6.197229 5.905712 6.216500 5.047534 7.690425 0.000000 3.900058 3.512008 3.453854 2.211490 2.135231 4.680853 2.790274 1.095500 4.614810 4.275302 4.960410 4.182703 5.990742 2.679086 6.456023 2.491364 0.000000 2.604592 2.179341 4.008740 4.850068 3.491094 4.859760 6.240638 4.588028 1.103602 2.792108 6.241388 6.800488 4.692500 7.349886 7.355436 3.817744 5.550977 0.000000 3.386947 2.181466 4.608191 4.955451 2.831033 5.788724 6.372075 4.171808 1.105069 2.816627 7.029388 7.253089 6.016906 7.169871 8.338644 2.635886 4.908217 1.793315 0.000000 2.653898 2.182700 3.860432 4.353709 2.770918 4.928878 5.731607 3.813384 1.102923 3.513253 6.170063 6.484293 5.118892 6.657041 7.423645 2.927579 4.597166 1.791438 1.795491 0.000000 2.728456 2.193380 2.930149 3.139957 2.776670 3.859108 4.169572 3.146025 3.510505 1.103977 4.722414 4.829082 4.497589 5.064034 5.973217 3.495534 4.025382 3.780409 3.842001 4.350875 0.000000 3.442262 2.192513 4.168631 4.328414 2.787725 5.282908 5.546332 3.764732 2.856091 1.105495 6.308014 6.396520 5.742634 6.270882 7.603704 2.969842 4.525572 3.215908 2.671476 3.859303 1.788573 0.000000 2.705899 2.191142 3.580827 4.307895 3.487127 4.336840 5.514412 4.294393 2.765879 1.104824 5.529364 6.003602 4.394013 6.596967 6.621134 4.059637 5.289768 2.546217 3.113634 3.780190 1.797293 1.796784 0.000000 5.296957 6.188742 3.888787 3.432898 5.885450 3.446979 2.168297 4.706016 7.518064 6.540983 2.170473 1.096744 4.735335 2.732556 2.727338 6.842643 4.901935 7.897103 8.320604 7.551157 5.775041 7.377233 7.027758 0.000000 2.336298 3.673130 2.637875 4.064542 4.809060 2.165173 4.887392 4.948816 4.141151 4.042357 3.471049 4.625041 1.100182 6.385253 4.064267 5.773804 5.995567 3.713395 5.177143 4.358071 4.140502 5.115312 3.652535 5.592001 0.000000 3.670998 4.992805 3.320691 4.564808 5.948297 2.179452 4.922213 5.769894 5.759551 5.052242 2.857130 4.207036 1.106772 6.417128 2.866837 7.000336 6.732183 5.387310 6.749485 6.041066 4.782858 6.144935 4.680781 4.949545 1.792226 0.000000 3.522976 5.022129 3.252853 4.499345 5.846698 2.178560 4.905467 5.643595 5.546541 5.592163 2.929729 4.249392 1.107590 6.394232 3.029413 6.860129 6.553334 5.254319 6.635251 5.496889 5.520798 6.683223 5.357248 5.020604 1.785590 1.777730 0.000000 5.258113 5.242865 4.230793 2.884189 4.242888 4.933829 2.188340 2.998759 6.646168 5.487401 4.540902 3.302079 6.427622 1.106195 5.799347 4.799924 2.549622 7.396585 7.034588 6.799305 4.737459 5.849318 6.406498 3.532375 6.789008 6.863827 7.043259 0.000000 5.898528 6.290637 4.627254 3.474658 5.453483 4.887707 2.170354 4.105432 7.661717 6.682262 4.044873 2.627611 6.379698 1.102923 5.005696 6.149197 3.771357 8.318691 8.231879 7.673876 5.914180 7.239910 7.468378 2.350160 6.990077 6.769812 6.788506 1.784435 0.000000 5.276551 5.462542 4.254031 2.919919 4.361070 4.920661 2.187868 3.027956 6.661781 6.158841 4.503546 3.264582 6.407065 1.107428 5.744270 4.891052 2.421680 7.466764 7.154019 6.521880 5.628227 6.615975 7.055827 3.476735 6.808657 7.044928 6.773595 1.780378 1.781696 0.000000 5.850065 7.085793 4.608881 4.864381 7.242987 3.470449 4.044603 6.315520 8.245761 7.358888 2.175211 2.632515 4.072852 5.010753 1.103146 8.304786 6.789797 8.327209 9.197570 8.291696 6.679458 8.359141 7.511391 2.349702 5.148013 3.938622 4.085850 5.768043 4.696581 5.695548 0.000000 5.198540 6.475406 4.206194 4.893511 6.986678 2.883167 4.515033 6.337485 7.554376 6.530117 2.184123 3.277837 2.962808 5.770809 1.107501 8.082120 7.045928 7.430935 8.516598 7.756865 5.913604 7.578467 6.448307 3.491889 3.997909 2.442030 3.188268 6.344669 5.717433 6.538548 1.786417 0.000000 5.168306 6.594310 4.202567 4.891547 7.002522 2.868786 4.521577 6.309930 7.497850 7.046567 2.183019 3.291404 2.923889 5.777633 1.107082 8.073712 6.962983 7.430933 8.540596 7.445191 6.602816 8.122236 7.036695 3.515822 4.005682 2.941092 2.564113 6.585591 5.744223 6.289855 1.787258 1.774559 0.000000 C14H18O 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 0 184.14919999999995 AuxInfo=1/0/N:15,14,13,9,10,8,5,12,11,7,6,4,3,2,1/E:(4,5)/CRV:6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3/rA:33OCC3C3C3C3C3C3CCC3C3CCCHHHHHHHHHHHHHHHHHH/rB:s1;s1;s3;s2;s3;s4;s4s5;s2;s2;s6;s7s11;s6;s7;s11;s5;s8;s9;s9;s9;s10;s10;s10;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.9003157 0.4906975 0.3451543 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= 8001 NPrTT= 40272 LenC2= 7518 LenP2D= 25120. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 186 RedAO= T EigKep= 2.73D-04 NBF= 186 NBsUse= 186 1.00D-06 EigRej= -1.00D+00 NBFU= 186 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= 184 184 184 184 184 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 0 1 -618.355475991145 -618.469241349392 -0.113765358247 -618.662450463713 -0.193209114321 -618.664426563962 -0.001976100249 -618.676438838061 -0.012012274099 -618.677052492293 -0.000613654232 -618.677071475689 -0.000018983395 -618.677079527961 -0.000008052273 -618.677207729563 -0.000128201602 -618.677207726276 0.000000003287 -618.677208132101 -0.000000405825 -618.677208312225 -0.000000180124 -618.677208324954 -0.000000012729 -618.677208325803 -0.000000000849 -618.677208325882 -0.000000000079 -618.677208325893 -0.000000000011 -618.677208325907 -0.000000000014 -618.677208326 17 6.154112952249e+02 -3.428894372330e+03 1.199408927364e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=154626592. IVT= 124948 IEndB= 124948 NGot= 939524096 MDV= 788167013 LenX= 788167013 LenY= 788131976 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= 17391 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= 33. Will process 34 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111 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= 939523576 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=154511285. 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= 17391 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 102 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 99 vectors produced by pass 0 Test12= 7.21D-15 1.00D-09 XBig12= 5.00D+02 1.37D+01. AX will form 99 AO Fock derivatives at one time. 99 vectors produced by pass 1 Test12= 7.21D-15 1.00D-09 XBig12= 1.32D+02 1.75D+00. 99 vectors produced by pass 2 Test12= 7.21D-15 1.00D-09 XBig12= 5.12D-01 7.07D-02. 99 vectors produced by pass 3 Test12= 7.21D-15 1.00D-09 XBig12= 1.62D-04 9.85D-04. 53 vectors produced by pass 4 Test12= 7.21D-15 1.00D-09 XBig12= 1.89D-08 1.12D-05. 4 vectors produced by pass 5 Test12= 7.21D-15 1.00D-09 XBig12= 1.26D-12 7.29D-08. 2 vectors produced by pass 6 Test12= 7.21D-15 1.00D-09 XBig12= 1.11D-15 2.64D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 455 with 102 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 160.03 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 215.419 -4.415 169.421 3.093 -0.884 95.257 408.425 -7.370 310.652 12.021 0.914 152.272 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2035.200S 2018-04-22T00:06:57.000+02:00 -18.77430 -9.96817 -9.94816 -9.90635 -9.90460 -9.90340 -9.90092 -9.89985 -9.89912 -9.88776 -9.88562 -9.88561 -9.88508 -9.88444 -9.87742 -0.94965 -0.77507 -0.74356 -0.71514 -0.69384 -0.66019 -0.63961 -0.62278 -0.61052 -0.58436 -0.54512 -0.54374 -0.50473 -0.46321 -0.44746 -0.44029 -0.40319 -0.39863 -0.38855 -0.38000 -0.37334 -0.36521 -0.35769 -0.34937 -0.34841 -0.34389 -0.34256 -0.34104 -0.33411 -0.32201 -0.31885 -0.30931 -0.30488 -0.29834 -0.28816 -0.26966 -0.24678 -0.24584 -0.18782 -0.17182 -0.05646 -0.01386 0.02065 0.05819 0.08931 0.09610 0.10334 0.10763 0.11564 0.12027 0.12425 0.13348 0.13654 0.14078 0.14985 0.15232 0.15521 0.16139 0.16222 0.17526 0.17562 0.17913 0.18028 0.18356 0.18972 0.19747 0.20479 0.21209 0.21999 0.22096 0.22546 0.24473 0.24772 0.25479 0.26326 0.27695 0.28127 0.29346 0.29759 0.30134 0.30706 0.32181 0.32706 0.32952 0.35029 0.35457 0.35830 0.37162 0.38046 0.38207 0.38704 0.38971 0.39732 0.40415 0.41160 0.41862 0.42652 0.43411 0.44453 0.44613 0.45554 0.46559 0.48124 0.48486 0.49741 0.50606 0.53071 0.55231 0.56819 0.58550 0.59751 0.61022 0.63035 0.64986 0.66294 0.69596 0.76181 0.76786 0.78423 0.81709 0.84938 0.85934 0.88120 0.89884 0.91481 0.94359 0.95866 0.97367 0.98383 1.00941 1.01903 1.03969 1.04700 1.07098 1.08059 1.08678 1.10250 1.11297 1.11920 1.12349 1.14948 1.15370 1.15604 1.17084 1.20179 1.21418 1.22854 1.23998 1.25586 1.29361 1.29933 1.34937 1.38139 1.39633 1.43804 1.82389 22.32061 22.50168 22.54490 22.58925 22.62327 22.62886 22.63795 22.64874 22.65803 22.66507 22.71285 22.75042 22.75894 22.84497 41.59600 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 O 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 -0.304799 0.246076 -0.007676 0.185332 -0.237019 0.156041 0.370886 -0.312795 -0.721258 -0.699858 0.417306 -0.731039 -0.818626 -0.846200 -0.828102 0.227108 0.237853 0.230550 0.201263 0.239127 0.241304 0.213088 0.226118 0.233242 0.266924 0.214774 0.224374 0.231738 0.235448 0.226899 0.230741 0.225484 0.225696 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 O C C C C C C C C C C C C C C -0.304799 0.246076 -0.007676 0.185332 -0.009911 0.156041 0.370886 -0.074941 -0.050317 -0.019349 0.417306 -0.497797 -0.112555 -0.152115 -0.146181 0.00000 -2.19400082e-01 2.59257459e-01 2.49630847e-01 2.15419272e+02 -4.41523642e+00 1.69421476e+02 3.09274604e+00 -8.83855856e-01 9.52574854e+01 -14.0441 -6.3498 -0.0005 0.0004 0.0006 9.5237 49.8786 57.3644 80.5200 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 49.7379 57.2303 80.5025 116.4204 141.6017 149.2331 180.1603 183.2663 195.8243 230.8820 241.9342 264.6124 287.4314 295.7757 317.0835 331.2845 365.5971 412.8901 419.2553 465.6983 484.8337 517.6224 544.2032 574.9696 606.3630 620.9314 672.4676 680.8963 721.5238 756.6664 789.7194 848.3598 865.4609 892.9089 917.0106 939.3499 959.8096 969.4181 996.2306 1007.1296 1023.9415 1035.9457 1042.6029 1051.8105 1062.9539 1091.2442 1126.1771 1171.5793 1208.3834 1227.3601 1241.0548 1249.0864 1312.0590 1368.6098 1372.1259 1379.8247 1390.3173 1391.0968 1399.0833 1399.6836 1405.4844 1450.3476 1458.9865 1460.9374 1464.2034 1467.1317 1473.4289 1473.9358 1480.6523 1481.3719 1484.6923 1492.3499 1570.0601 1611.1249 1646.8388 2967.3790 2970.8216 2971.3429 2981.4453 2993.1432 3037.4758 3041.2618 3045.8002 3080.5337 3082.2823 3083.7610 3091.2587 3092.9620 3104.1466 3112.6864 3120.5397 3121.1056 3149.7688 1.4639 1.6318 3.2036 2.8640 1.1639 1.0263 2.8086 1.0308 2.5646 1.7880 1.5047 2.6682 2.9024 2.5689 2.6086 3.4376 2.8547 3.2502 4.8633 3.8626 4.9651 3.1155 3.1112 4.2455 5.0328 3.3894 4.3295 4.4694 1.9154 4.2350 3.4354 2.6693 1.2981 2.9060 1.5714 1.7371 1.3103 1.9294 1.3124 1.5894 1.4223 1.7779 1.5491 1.6259 3.1153 2.8436 1.7540 1.8869 2.8799 2.6291 1.4040 2.6807 6.2619 1.8261 1.8739 1.7997 1.2819 1.4292 1.3000 1.3641 2.3575 1.0530 1.0566 1.1773 1.0520 1.0973 1.0987 1.1558 1.1659 1.0579 1.0943 2.3560 6.6906 7.2503 7.4773 1.0377 1.0383 1.0398 1.0345 1.0354 1.0967 1.0966 1.0969 1.0996 1.0983 1.0980 1.1008 1.0992 1.1006 1.0957 1.0878 1.0883 1.0992 0.0021 0.0031 0.0122 0.0229 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