Gaussian 09 GINC-KIMIK2065 CBGUSER 000182947 EM64L-G09RevD.01 16-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 238.20489999999984 0 1 AuxInfo=1/0/N:17,15,16,13,14,9,12,10,8,11,3,5,7,6,4,2,1/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,7.3,8.3,10.3,12.2,13.2,14.2,16.1/rA:26SO1NNN2N2N2CCC3C3C3C3C3C3C3C3HHHHHHHHH/rB:;;;;s4;s5s6;s1s3;s8;s2s3s9;s1s4s5;s4;s12;s12;s13;s14;s15s16;s8;s9;s9;s3;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-7742.inp" -scrdir="/scratch/" chk=000182947.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000182947 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 32 16 14 14 14 14 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 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 0 0 2 2 2 2 2 0 0 0 0 0 0 0 0 0 0 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 (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 1 1 2 3 3 3 4 4 4 5 5 6 8 8 9 9 9 12 12 13 13 14 14 15 15 16 16 17 8 11 10 8 10 21 6 11 12 7 11 7 9 18 10 19 20 13 14 15 22 16 23 17 24 17 25 26 1.8445 1.7242 1.1925 1.4742 1.4217 1.0004 1.3828 1.4112 1.4443 1.3553 1.3661 1.3001 1.5449 1.1088 1.5435 1.1 1.0987 1.4036 1.4045 1.3971 1.0907 1.3967 1.0923 1.3991 1.0909 1.3991 1.091 1.0902 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 8 8 10 6 6 11 7 4 5 1 1 1 3 3 9 8 8 8 10 10 19 2 2 3 1 1 4 4 4 13 12 12 15 12 12 16 13 13 17 14 14 17 15 15 16 1 3 3 3 4 4 4 5 6 7 8 8 8 8 8 8 9 9 9 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 11 10 21 21 11 12 12 11 7 6 3 9 18 9 18 18 10 19 20 19 20 20 3 9 9 4 5 5 13 14 14 15 22 22 16 23 23 17 24 24 17 25 25 16 26 26 102.1095 94.7544 130.1124 135.1291 106.3833 123.3591 130.2562 106.7052 107.8988 111.9819 106.7487 112.4852 111.7324 88.0003 117.258 118.214 87.2709 115.3966 117.2484 114.4748 114.8634 106.973 131.4636 138.5657 89.9676 125.4277 127.5266 107.0306 119.5551 118.8415 121.6019 118.6234 121.2921 120.0803 118.7163 120.5937 120.6876 120.4762 119.5321 119.991 120.3844 119.5711 120.0445 120.1891 119.9034 119.9071 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 11 11 8 8 10 10 10 21 21 21 8 8 21 21 11 12 6 6 12 12 6 6 11 11 11 7 7 4 1 1 1 3 3 3 18 18 18 8 8 19 19 20 20 4 4 14 14 4 4 13 13 12 12 22 22 12 12 23 23 13 13 24 24 14 14 25 25 1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 5 5 5 6 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 8 8 8 11 11 8 8 8 8 8 8 10 10 10 10 6 6 11 11 11 11 12 12 12 12 7 11 11 7 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 3 9 18 4 5 1 9 18 1 9 18 2 9 2 9 7 7 1 5 1 5 13 14 13 14 6 1 4 5 10 19 20 10 19 20 10 19 20 2 3 2 3 2 3 15 22 15 22 16 23 16 23 17 24 17 24 17 25 17 25 16 26 16 26 15 26 15 26 158.4316 -106.6852 29.0235 -178.3602 0.0359 112.2581 -0.6419 -121.583 -68.4027 178.6973 57.7562 -179.9077 0.6421 0.8086 -178.6416 0.1407 179.7576 178.5123 -0.1574 -1.0684 -179.7381 137.6247 -41.9318 -42.8569 137.5865 -0.0291 -178.5176 0.1155 -0.0722 -106.725 137.394 9.9498 0.5898 -115.2911 117.2647 120.6782 4.7972 -122.647 -179.9887 -0.6113 -63.241 116.1364 61.123 -119.4996 179.3565 -1.3843 -1.0996 178.1596 -179.6504 0.9024 0.8025 -178.6447 0.5892 -179.7079 -178.6792 1.0237 0.0096 -179.9724 179.4563 -0.5257 0.1963 179.9424 -179.5052 0.2409 -0.5023 179.7516 179.4796 -0.2665 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 152 156 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 26 26 26 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= 7750 NPrTT= 39723 LenC2= 6771 LenP2D= 22042. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 196 RedAO= T EigKep= 9.21D-04 NBF= 196 NBsUse= 196 1.00D-06 EigRej= -1.00D+00 NBFU= 196 Using GEDIIS/GDIIS optimizer. local minimum Step number 11 out of a maximum of 152 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00240 0.00390 0.00516 0.00970 0.01207 0.01390 0.01445 0.01689 0.01776 0.01966 0.02046 0.02079 0.02087 0.02101 0.02105 0.02110 0.02115 0.02119 0.04594 0.04708 0.04946 0.05188 0.05698 0.06874 0.07239 0.08588 0.11030 0.14699 0.15694 0.15996 0.16000 0.16001 0.16012 0.18853 0.20686 0.21494 0.22002 0.22080 0.23581 0.23793 0.25029 0.25211 0.25691 0.26484 0.26983 0.28878 0.32705 0.32966 0.33673 0.33850 0.34549 0.34706 0.34717 0.34744 0.34816 0.35906 0.37590 0.38908 0.40215 0.41443 0.41728 0.42151 0.44701 0.45332 0.45696 0.45841 0.47111 0.48651 0.52464 0.56902 0.60096 1.05966 RFO step: Lambda=-4.50822840D-08. 1 2 0.00042279 0.00000013 0.00000007 0.00000001 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 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 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 3.67284 3.38753 2.34403 2.76023 2.68281 1.93240 2.70366 2.61009 2.71132 2.66555 2.57956 2.52742 2.95471 2.07538 2.95230 2.08004 2.07756 2.67378 2.67538 2.66770 2.06890 2.66354 2.06569 2.67057 2.06912 2.67401 2.06914 2.06905 1.69422 1.66008 2.29866 2.32247 1.88184 2.09027 2.31079 1.85046 1.84611 1.94124 1.93395 2.01082 1.84436 1.55022 2.06376 2.05601 1.49567 1.99410 2.01877 1.99302 2.01165 1.92106 2.30926 2.39642 1.57711 2.21273 2.16448 1.90509 2.10425 2.06881 2.11002 2.08076 2.11006 2.09213 2.08049 2.08551 2.11717 2.10221 2.08327 2.09763 2.10323 2.08359 2.09636 2.08945 2.09652 2.09719 3.00713 -1.55004 0.75164 -2.96049 0.13113 2.02443 -0.01085 -2.12674 -1.17936 3.06854 0.95266 3.12540 0.01086 0.04737 -3.06717 -0.00121 3.11800 3.09440 -0.00336 -0.02089 -3.11864 2.62043 -0.50543 -0.55002 2.60731 -0.00736 -3.09288 0.00635 0.00525 -1.95401 2.32843 0.07081 0.00985 -1.99090 2.03468 2.13248 0.13174 -2.12587 -3.12222 -0.01013 -1.12043 1.99167 1.12925 -2.04185 3.13510 -0.03015 -0.02260 3.09533 3.13912 0.00323 0.01332 -3.12257 0.01509 -3.14024 -3.10309 0.02477 0.00359 3.14108 3.13937 -0.00632 0.00145 3.13739 -3.12629 0.00965 -0.01092 3.13633 3.13481 -0.00113 -0.00004 0.00002 -0.00007 0.00000 -0.00005 -0.00004 0.00002 0.00000 0.00002 -0.00007 -0.00002 0.00002 0.00000 0.00001 0.00000 -0.00001 -0.00001 -0.00001 -0.00002 -0.00001 -0.00001 -0.00001 0.00000 -0.00002 0.00000 -0.00001 0.00000 0.00000 -0.00004 0.00000 0.00001 -0.00001 -0.00002 -0.00002 0.00004 0.00003 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00002 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00002 0.00002 -0.00002 0.00000 0.00001 -0.00001 0.00001 -0.00001 0.00001 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 0.00000 0.00000 0.00000 -0.00001 -0.00001 -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 0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 -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 0.00000 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 0.00003 0.00000 0.00000 -0.00002 0.00001 0.00001 -0.00002 0.00001 0.00000 0.00003 -0.00002 0.00000 0.00000 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 -0.00008 -0.00001 0.00002 -0.00001 0.00000 0.00000 -0.00001 -0.00003 -0.00002 0.00002 0.00000 0.00000 -0.00002 0.00002 -0.00001 0.00001 -0.00002 0.00003 -0.00002 0.00002 -0.00002 0.00000 -0.00001 0.00001 0.00001 -0.00002 -0.00001 0.00002 -0.00001 0.00000 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 0.00000 -0.00040 -0.00037 -0.00037 0.00007 0.00000 0.00000 -0.00001 -0.00003 0.00000 -0.00002 -0.00003 0.00006 0.00001 0.00006 0.00001 -0.00003 -0.00002 0.00000 0.00007 0.00000 0.00006 -0.00016 -0.00015 -0.00015 -0.00014 0.00006 -0.00002 -0.00008 -0.00002 0.00000 -0.00002 -0.00003 0.00001 -0.00001 -0.00002 0.00001 -0.00001 -0.00002 -0.00006 -0.00001 -0.00004 0.00001 -0.00003 0.00002 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00021 0.00006 -0.00004 0.00005 -0.00013 -0.00007 0.00008 -0.00002 0.00004 -0.00018 -0.00001 0.00004 0.00003 0.00001 0.00000 -0.00002 -0.00004 -0.00001 -0.00002 -0.00002 -0.00002 -0.00003 0.00000 -0.00004 -0.00001 -0.00002 -0.00001 -0.00001 0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00013 0.00014 0.00009 -0.00002 -0.00001 -0.00001 0.00001 0.00014 -0.00003 -0.00009 -0.00006 -0.00003 -0.00010 0.00000 0.00004 0.00003 0.00004 0.00000 -0.00004 0.00004 0.00011 -0.00007 -0.00004 0.00004 -0.00006 0.00001 -0.00001 0.00005 -0.00004 -0.00002 0.00003 -0.00001 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00006 -0.00010 -0.00005 -0.00023 -0.00045 -0.00025 -0.00024 -0.00013 0.00002 0.00002 0.00014 0.00041 0.00024 0.00014 -0.00003 0.00018 0.00011 -0.00026 -0.00006 -0.00017 0.00003 0.00033 0.00042 0.00023 0.00033 0.00020 0.00011 -0.00008 -0.00023 0.00024 0.00022 0.00026 0.00022 0.00020 0.00024 0.00008 0.00006 0.00010 -0.00041 -0.00023 -0.00052 -0.00034 -0.00040 -0.00022 0.00008 0.00000 -0.00002 -0.00010 -0.00004 -0.00006 0.00006 0.00004 -0.00004 -0.00003 0.00004 0.00005 -0.00005 -0.00003 -0.00003 -0.00001 0.00005 0.00000 0.00005 -0.00001 -0.00001 0.00004 -0.00003 0.00003 -0.00018 0.00006 -0.00004 0.00003 -0.00012 -0.00006 0.00006 -0.00001 0.00004 -0.00015 -0.00003 0.00004 0.00003 0.00001 0.00000 -0.00002 -0.00003 -0.00001 -0.00002 -0.00002 -0.00002 -0.00003 0.00000 -0.00003 -0.00001 -0.00002 -0.00001 -0.00001 -0.00007 0.00000 0.00003 -0.00001 -0.00001 -0.00012 0.00013 0.00006 -0.00004 0.00001 0.00000 0.00001 0.00013 -0.00001 -0.00010 -0.00005 -0.00004 -0.00007 -0.00002 0.00006 0.00001 0.00004 -0.00001 -0.00003 0.00005 0.00009 -0.00008 -0.00002 0.00004 -0.00006 0.00002 -0.00001 0.00004 -0.00003 -0.00002 0.00003 -0.00001 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00046 -0.00047 -0.00042 -0.00015 -0.00045 -0.00025 -0.00026 -0.00016 0.00001 0.00001 0.00011 0.00047 0.00026 0.00020 -0.00001 0.00015 0.00009 -0.00025 0.00001 -0.00017 0.00009 0.00017 0.00027 0.00009 0.00019 0.00027 0.00009 -0.00016 -0.00026 0.00024 0.00020 0.00023 0.00023 0.00019 0.00022 0.00009 0.00005 0.00008 -0.00047 -0.00024 -0.00056 -0.00033 -0.00043 -0.00020 0.00008 0.00000 -0.00003 -0.00011 -0.00003 -0.00006 0.00007 0.00004 -0.00003 -0.00003 0.00005 0.00005 -0.00005 -0.00003 -0.00003 -0.00001 0.00005 0.00000 0.00004 -0.00001 -0.00001 0.00004 -0.00002 0.00003 3.67266 3.38759 2.34399 2.76026 2.68269 1.93234 2.70372 2.61008 2.71136 2.66541 2.57954 2.52746 2.95474 2.07540 2.95231 2.08002 2.07753 2.67377 2.67536 2.66768 2.06889 2.66351 2.06569 2.67054 2.06911 2.67399 2.06914 2.06904 1.69415 1.66008 2.29869 2.32246 1.88184 2.09015 2.31092 1.85052 1.84607 1.94125 1.93395 2.01084 1.84449 1.55021 2.06366 2.05596 1.49563 1.99403 2.01875 1.99309 2.01166 1.92110 2.30925 2.39639 1.57716 2.21282 2.16441 1.90507 2.10429 2.06875 2.11003 2.08074 2.11010 2.09210 2.08047 2.08554 2.11716 2.10221 2.08326 2.09763 2.10324 2.08358 2.09636 2.08945 2.09652 2.09720 3.00668 -1.55051 0.75122 -2.96064 0.13068 2.02418 -0.01111 -2.12690 -1.17935 3.06855 0.95276 3.12587 0.01111 0.04757 -3.06718 -0.00106 3.11809 3.09414 -0.00335 -0.02106 -3.11855 2.62060 -0.50515 -0.54993 2.60750 -0.00710 -3.09279 0.00619 0.00500 -1.95378 2.32862 0.07104 0.01008 -1.99071 2.03490 2.13257 0.13179 -2.12579 -3.12269 -0.01037 -1.12099 1.99134 1.12882 -2.04204 3.13518 -0.03016 -0.02263 3.09522 3.13909 0.00317 0.01339 -3.12253 0.01506 -3.14026 -3.10304 0.02482 0.00354 3.14104 3.13935 -0.00633 0.00150 3.13739 -3.12625 0.00964 -0.01092 3.13637 3.13478 -0.00111 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000074 0.000014 0.002000 0.000423 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.838151e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 1 1 2 3 3 3 4 4 4 5 5 6 8 8 9 9 9 12 12 13 13 14 14 15 15 16 16 17 8 11 10 8 10 21 6 11 12 7 11 7 9 18 10 19 20 13 14 15 22 16 23 17 24 17 25 26 1.9436 1.7926 1.2404 1.4607 1.4197 1.0226 1.4307 1.3812 1.4348 1.4105 1.365 1.3375 1.5636 1.0982 1.5623 1.1007 1.0994 1.4149 1.4158 1.4117 1.0948 1.4095 1.0931 1.4132 1.0949 1.415 1.0949 1.0949 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 8 8 8 10 6 6 11 7 4 5 1 1 1 3 3 9 8 8 8 10 10 19 2 2 3 1 1 4 4 4 13 12 12 15 12 12 16 13 13 17 14 14 17 15 15 16 1 3 3 3 4 4 4 5 6 7 8 8 8 8 8 8 9 9 9 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 11 10 21 21 11 12 12 11 7 6 3 9 18 9 18 18 10 19 20 19 20 20 3 9 9 4 5 5 13 14 14 15 22 22 16 23 23 17 24 24 17 25 25 16 26 26 97.0714 95.1154 131.7037 133.068 107.8216 119.7638 132.3985 106.0235 105.7745 111.2248 110.8072 115.2118 105.6741 88.8212 118.2448 117.8009 85.6954 114.2534 115.6671 114.1918 115.259 110.0687 132.3106 137.3047 90.3618 126.78 124.0158 109.1539 120.5646 118.5341 120.895 119.2186 120.8974 119.8702 119.2033 119.4912 121.3047 120.4476 119.3623 120.1854 120.5064 119.3807 120.1125 119.7169 120.1219 120.1604 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 11 11 11 8 8 10 10 10 21 21 21 8 8 21 21 11 12 6 6 12 12 6 6 11 11 11 7 7 4 1 1 1 3 3 3 18 18 18 8 8 19 19 20 20 4 4 14 14 4 4 13 13 12 12 22 22 12 12 23 23 13 13 24 24 14 14 25 1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 5 5 5 6 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 8 8 8 11 11 8 8 8 8 8 8 10 10 10 10 6 6 11 11 11 11 12 12 12 12 7 11 11 7 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 3 9 18 4 5 1 9 18 1 9 18 2 9 2 9 7 7 1 5 1 5 13 14 13 14 6 1 4 5 10 19 20 10 19 20 10 19 20 2 3 2 3 2 3 15 22 15 22 16 23 16 23 17 24 17 24 17 25 17 25 16 26 16 26 15 26 15 172.2961 -88.8109 43.0658 -169.6237 7.5135 115.9914 -0.6216 -121.8531 -67.5724 175.8146 54.5831 179.0722 0.622 2.7143 -175.7359 -0.0692 178.6485 177.296 -0.1922 -1.1967 -178.6849 150.1394 -28.9589 -31.5137 149.388 -0.4218 -177.2091 0.3638 0.301 -111.9568 133.4091 4.0573 0.5642 -114.0699 116.5783 122.1823 7.5482 -121.8036 -178.8902 -0.5804 -64.1957 114.1141 64.701 -116.9892 179.628 -1.7277 -1.2951 177.3491 179.8584 0.185 0.7632 -178.9102 0.8646 -179.9224 -177.7938 1.4192 0.2055 179.9705 179.8728 -0.3622 0.0832 179.7593 -179.1233 0.5528 -0.6256 179.6984 179.6112 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 238.20489999999984 AuxInfo=1/0/N:17,15,16,13,14,9,12,10,8,11,3,5,7,6,4,2,1/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,7.3,8.3,10.3,12.2,13.2,14.2,16.1/rA:26SO1NNN2N2N2CCC3C3C3C3C3C3C3C3HHHHHHHHH/rB:;;;;s4;s5s6;s1s3;s8;s2s3s9;s1s4s5;s4;s12;s12;s13;s14;s15s16;s8;s9;s9;s3;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.470347 0.000000 2.672642 2.385026 0.000000 2.790170 7.170069 5.320602 0.000000 2.776442 6.271889 4.431462 2.233179 0.000000 3.912016 8.091678 6.216777 1.382764 2.201433 0.000000 3.870033 7.610999 5.761936 2.169641 1.355320 1.300109 0.000000 1.844542 3.320834 1.474249 4.159422 3.030067 4.919499 4.377969 0.000000 2.822882 2.562098 2.097891 5.074947 3.919529 5.800134 5.219492 1.544890 0.000000 3.395982 1.192489 1.421687 6.048531 5.086193 6.928933 6.428836 2.131207 1.543512 0.000000 1.724163 5.894620 4.022914 1.411192 1.366141 2.237030 2.183503 2.776581 3.752991 4.739610 0.000000 3.357700 7.748143 5.996702 1.444275 3.651504 2.488837 3.550933 5.055789 5.922008 6.718040 2.590661 0.000000 3.322966 7.319696 5.898674 2.460838 4.398946 3.646964 4.564389 5.119670 5.727935 6.417426 3.164839 1.403562 0.000000 4.561739 8.987093 7.101854 2.452651 4.600833 3.006671 4.216464 6.225856 7.224789 7.953375 3.719298 1.404481 2.451225 0.000000 4.505956 8.240802 6.934250 3.731162 5.768811 4.824234 5.857663 6.332228 6.913325 7.443856 4.521659 2.408491 1.397148 2.809093 0.000000 5.476892 9.740041 7.975767 3.726349 5.923184 4.364742 5.593267 7.249127 8.185722 8.791909 4.922904 2.410056 2.811249 1.396701 2.425597 0.000000 5.453965 9.405298 7.901304 4.223515 6.413751 5.115046 6.288555 7.295056 8.051455 8.566718 5.247907 2.779276 2.427416 2.425887 1.399104 1.399072 0.000000 2.479203 4.128761 2.213654 4.162893 2.566096 4.647483 3.884892 1.108825 2.288206 2.975130 2.777378 5.271611 5.608539 6.328091 6.887308 7.481080 7.723450 0.000000 3.714169 3.047072 2.875984 5.634764 4.125945 6.141600 5.368844 2.248199 1.100014 2.235912 4.302250 6.638089 6.554203 7.929497 7.801113 8.977173 8.922144 2.542273 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22.53100 22.60591 22.60920 22.65198 22.75745 31.29852 31.44656 31.45595 31.47390 31.53312 41.50997 191.67405 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 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 -88.13576 -18.76957 -14.11623 -14.07518 -14.06498 -14.04541 -14.04026 -10.02714 -10.01530 -10.00387 -9.98432 -9.93746 -9.93448 -9.93437 -9.93235 -9.93134 -9.92989 -7.74001 -5.76341 -5.75698 -5.74917 -1.07878 -1.00678 -0.91346 -0.90425 -0.84837 -0.81074 -0.75825 -0.71807 -0.71184 -0.70441 -0.63380 -0.62762 -0.59446 -0.57148 -0.56146 -0.55859 -0.52173 -0.48887 -0.46782 -0.46452 -0.45899 -0.43382 -0.42809 -0.41946 -0.40976 -0.40605 -0.38375 -0.36804 -0.36698 -0.35742 -0.35187 -0.33876 -0.33499 -0.32423 -0.31796 -0.30857 -0.25938 -0.25661 -0.25383 -0.25201 -0.24235 -0.23476 -0.22478 -0.08627 -0.06559 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1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S 0.74105 1.22733 0.97784 1.00711 1.09412 0.79368 1.79085 1.79588 1.81009 0.21125 0.21075 0.20869 0.61454 0.67633 0.85340 0.26669 0.46707 0.88667 1.13245 0.85922 0.97864 0.81216 1.06827 1.07895 1.26796 0.25638 0.28484 0.40467 1.15928 0.83097 0.83432 0.71784 1.03005 1.04992 1.00550 0.26683 0.30613 0.19653 1.15932 0.83080 0.84040 0.74763 0.97354 0.95408 1.12038 0.14798 0.10858 0.42410 1.16000 0.82997 0.90824 0.79221 1.07557 0.87914 0.90573 0.24683 0.00785 0.30005 1.16025 0.82972 0.93638 0.83051 1.09271 0.78453 0.90820 0.18613 0.03469 0.26963 1.16020 0.82978 0.93718 0.81010 0.81617 1.12130 0.86756 0.02762 0.25120 0.26903 1.17443 0.81410 0.73457 0.70018 0.79040 0.90891 0.87273 0.01338 0.17453 0.14083 1.17428 0.81414 0.73607 0.63493 0.87174 0.90283 0.90607 0.14307 0.18649 0.14562 1.17458 0.81412 0.79401 0.21367 0.81904 0.82621 0.83972 0.10489 0.11607 0.14329 1.17433 0.81422 0.78251 0.45236 0.82537 0.91468 0.85773 0.06020 0.04396 0.23882 1.17435 0.81412 0.76576 0.30083 0.86441 0.84372 0.88071 -0.06480 -0.09487 0.03932 1.17434 0.81407 0.75440 0.53253 0.92357 0.89063 0.82202 0.17600 0.07257 0.19884 1.17436 0.81406 0.75598 0.53983 0.88307 0.92822 0.81733 0.08238 0.17691 0.20251 1.17439 0.81413 0.75745 0.51772 0.88891 0.91100 0.82062 -0.00216 0.14261 0.18394 1.17439 0.81413 0.75786 0.51521 0.91245 0.89039 0.81671 0.15109 -0.01479 0.18054 1.17440 0.81415 0.75788 0.52342 0.90152 0.90861 0.80757 0.09772 0.10792 0.14379 0.50169 0.15817 0.50723 0.21685 0.50698 0.22584 0.49438 0.19034 0.51336 0.22438 0.51076 0.21456 0.51655 0.24294 0.51633 0.24168 0.51698 0.24167 -2.7782 -3.5734 1.1081 4.6600 -109.8152 -122.7290 -98.4188 19.3767 0.2058 2.2729 0.5058 -12.4080 11.9022 19.3767 0.2058 2.2729 -215.4358 -59.8478 -12.9251 -41.7733 50.1561 29.9026 12.8096 0.2594 -10.1802 -17.8315 -6029.6634 -1707.1191 -289.1764 585.1559 -128.0379 139.6333 -2.3561 -34.7749 -41.5266 -1254.2388 -899.2748 -285.7264 -31.6533 4.5190 -26.8588 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 238.20489999999984 AuxInfo=1/0/N:17,15,16,13,14,9,12,10,8,11,3,5,7,6,4,2,1/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,7.3,8.3,10.3,12.2,13.2,14.2,16.1/rA:26SO1NNN2N2N2CCC3C3C3C3C3C3C3C3HHHHHHHHH/rB:;;;;s4;s5s6;s1s3;s8;s2s3s9;s1s4s5;s4;s12;s12;s13;s14;s15s16;s8;s9;s9;s3;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.705531 0.000000 2.815654 2.434115 0.000000 2.843600 7.266198 5.433239 0.000000 2.795457 5.984207 4.370652 2.237921 0.000000 4.023605 8.065419 6.320614 1.430714 2.268123 0.000000 3.958818 7.372735 5.766388 2.208189 1.410549 1.337450 0.000000 1.943582 3.363679 1.460651 4.161111 2.913432 4.925462 4.314707 0.000000 2.968364 2.613028 2.117609 4.963405 3.447106 5.571731 4.802110 1.563564 0.000000 3.569267 1.240405 1.419684 6.077234 4.786703 6.865392 6.187051 2.125744 1.562291 0.000000 1.792604 5.934767 4.128230 1.381200 1.365046 2.272498 2.217201 2.801565 3.615515 4.730417 0.000000 3.442670 8.088368 6.216562 1.434771 3.652082 2.478625 3.563129 5.129739 6.009179 6.947597 2.576575 0.000000 3.322215 7.790942 6.088371 2.474902 4.425657 3.722452 4.650806 5.227120 6.018993 6.758757 3.150668 1.414905 0.000000 4.745150 9.424523 7.444419 2.450211 4.607792 2.888943 4.161726 6.347131 7.306656 8.259332 3.745268 1.415752 2.462400 0.000000 4.565257 8.912273 7.225891 3.757360 5.811107 4.877750 5.936544 6.502878 7.328119 7.941746 4.538407 2.438208 1.411688 2.831138 0.000000 5.679684 10.362629 8.395435 3.739212 5.948496 4.276299 5.561288 7.428591 8.410656 9.245289 4.966130 2.436849 2.830053 1.409485 2.445819 0.000000 5.610493 10.138576 8.303416 4.253238 6.459634 5.105728 6.321469 7.500328 8.425863 9.110146 5.292282 2.818614 2.451926 2.452318 1.413203 1.415027 0.000000 2.477298 4.169244 2.204074 4.050832 2.540593 4.587523 3.844308 1.098246 2.291868 2.969640 2.755118 5.152633 5.524312 6.215594 6.821677 7.390677 7.657405 0.000000 3.822397 3.088052 2.877153 5.399887 3.526491 5.747221 4.766887 2.251711 1.100711 2.249823 4.077990 6.596955 6.786992 7.819918 8.145660 9.017964 9.166956 2.531472 0.000000 2.970062 3.105318 2.906604 4.755223 3.503673 5.399322 4.757012 2.267714 1.099398 2.261692 3.530519 5.718101 5.605796 7.070241 6.896696 8.122659 8.054456 3.074565 1.802980 0.000000 3.292712 2.958112 1.022583 5.931015 5.071058 6.887923 6.423729 2.273005 3.139124 2.245857 4.713092 6.579527 6.405760 7.732993 7.427828 8.595194 8.462539 2.782452 3.845917 3.904564 0.000000 2.694453 6.867100 5.357610 2.723019 4.224661 4.054660 4.728429 4.586963 5.225565 5.898479 2.932708 2.188943 1.094817 3.456944 2.175076 3.924401 3.441302 5.071599 6.070494 4.733869 5.740838 0.000000 5.225290 9.819484 7.792619 2.657277 4.527869 2.561705 3.812143 6.602432 7.568533 8.614772 3.954440 2.173241 3.445868 1.093117 3.924104 2.186927 3.450093 6.298637 7.945498 7.412040 8.104158 4.351774 0.000000 4.948448 8.948272 7.434895 4.640618 6.548733 5.833852 6.814339 6.881282 7.621407 8.084639 5.236183 3.428989 2.169687 3.926034 1.094929 3.440241 2.179916 7.340895 8.521581 7.132633 7.596534 2.493940 5.018954 0.000000 6.691267 11.390974 9.366292 4.615697 6.765591 4.926493 6.228252 8.382442 9.401063 10.255566 5.886481 3.428086 3.924982 2.167919 3.439505 1.094943 2.180789 8.261273 9.962231 9.144776 9.534853 5.019250 2.514734 4.347771 0.000000 6.586151 11.026248 9.218662 5.348113 7.552341 6.172255 7.405365 8.494578 9.424719 10.037736 6.371104 3.913505 3.443105 3.443234 2.179207 2.181263 1.094895 8.681584 10.200524 9.036539 9.320811 4.343670 4.356205 2.513213 2.514459 0.000000 0.9194149 0.2118722 0.1787964 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= 188 189 189 189 189 MxSgAt= 26 MxSgA2= 26. 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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= 7750 NPrTT= 39723 LenC2= 6711 LenP2D= 21866. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 196 RedAO= T EigKep= 9.41D-04 NBF= 196 NBsUse= 196 1.00D-06 EigRej= -1.00D+00 NBFU= 196 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= 187 187 187 187 187 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 0 1 -1132.11118045890 -1131.41186635348 0.699314105424 -1132.01566368778 -0.603797334296 -1132.35427450639 -0.338610818615 -1132.36582844213 -0.011553935738 -1132.38709729529 -0.021268853157 -1132.38945372497 -0.002356429683 -1132.38999274871 -0.000539023743 -1132.39030697389 -0.000314225176 -1132.39034116805 -0.000034194161 -1132.39035428664 -0.000013118584 -1132.39032153281 0.000032753824 -1132.39032080791 0.000000724900 -1132.39032196709 -0.000001159176 -1132.39032198062 -0.000000013533 -1132.39032203070 -0.000000050085 -1132.39032203574 -0.000000005034 -1132.39032203581 -0.000000000070 -1132.39032203580 0.000000000006 -1132.39032203582 -0.000000000017 -1132.39032204 20 1.128942160176e+03 -5.113906190524e+03 1.624219040276e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=190329261. IVT= 136202 IEndB= 136202 NGot= 402653184 MDV= 216146512 LenX= 216146512 LenY= 216107655 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= 19306 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.09304768e+00 -1.40589421e+00 4.35954141e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 16 8 7 7 7 7 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 -0.011084965 -0.029710799 0.004375839 0.059461822 -0.049023150 -0.013736622 0.001453026 0.012051189 -0.015432498 0.027955010 -0.021732854 0.003165010 0.032539971 -0.024588246 0.004054608 -0.052816256 0.005154584 -0.005014870 0.002366499 0.039778887 -0.000767246 0.014846410 0.004100768 0.009776361 0.008348507 0.009662892 -0.018510905 -0.052441006 0.040667226 0.019816306 -0.027561808 0.021388602 -0.006361280 0.009233508 0.014778020 0.001388414 0.006289057 0.001028777 -0.002538848 0.000050578 0.008894535 0.003462072 0.002287118 -0.009598335 -0.005386059 -0.009391507 0.001713709 0.005028588 -0.007665500 -0.009181509 -0.000504233 -0.003434512 -0.005346216 -0.003748270 0.002259369 0.001534559 0.002413907 -0.003529977 -0.001526486 0.000953179 0.000768974 -0.007784297 0.018924894 0.002322313 0.000764701 -0.001019251 0.001662875 0.001295474 0.000049734 0.000532473 -0.002172835 -0.001669362 -0.002254997 0.000351511 0.001392732 -0.002196980 -0.002500709 -0.000112199 0.059461822 0.017236747 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1132.40825224916 -1132.40826802775 -0.000015778599 -1132.40826762120 0.000000406557 -1132.40826814587 -0.000000524677 -1132.40826816553 -0.000000019653 -1132.40826817143 -0.000000005904 -1132.40826817192 -0.000000000487 -1132.40826817196 -0.000000000040 -1132.40826817196 -0.000000000003 -1132.40826817 9 1.128080774427e+03 -5.080831710131e+03 1.608307594476e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=190329261. IVT= 136202 IEndB= 136202 NGot= 402653184 MDV= 216146512 LenX= 216146512 LenY= 216107655 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= 19306 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 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 -88.136867 -18.768618 -14.119530 -14.084278 -14.073722 -14.056463 -14.045662 -10.029834 -10.022205 -10.008075 -9.986095 -9.939481 -9.935691 -9.935018 -9.934692 -9.933595 -9.932426 -7.738016 -5.761584 -5.755897 -5.747282 -1.056494 -0.980049 -0.910059 -0.896727 -0.843470 -0.802375 -0.740795 -0.713881 -0.707179 -0.698542 -0.629794 -0.624452 -0.599121 -0.568834 -0.557515 -0.550962 -0.517127 -0.478344 -0.467534 -0.457790 -0.455247 -0.429797 -0.424317 -0.417939 -0.406182 -0.402392 -0.376919 -0.364290 -0.361165 -0.351757 -0.350091 -0.339331 -0.332721 -0.326094 -0.314949 -0.305593 -0.265272 -0.258704 -0.255060 -0.249375 -0.243028 -0.238242 -0.228768 -0.095135 -0.068659 -0.056437 -0.052197 -0.041841 -0.033553 -0.014478 0.040098 0.055899 0.065714 0.067647 0.084652 0.099908 0.109418 0.112408 0.116828 0.123514 0.129676 0.134978 0.142104 0.166265 0.174199 0.177448 0.192302 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29.117186 22.043621 22.047201 22.047173 22.044847 22.046141 15.958232 15.954501 15.959628 15.956506 15.954604 15.955396 15.955767 15.954625 15.955846 15.956133 18.392514 17.452072 17.460605 17.472927 1.899518 2.508919 1.993017 2.097043 2.157666 1.597281 2.169200 1.778239 1.611888 1.679249 1.762718 1.865917 1.814445 1.634742 1.447432 1.774904 1.435384 1.267362 1.337035 1.320618 1.612205 1.624337 1.623063 1.376692 1.532148 1.318395 1.496312 1.342419 1.771363 1.434847 1.512619 1.528802 1.792347 1.778014 1.565258 1.556912 2.179401 1.964191 1.254298 1.941616 1.787076 2.017846 2.096151 1.910444 1.503011 2.099583 2.049153 2.083914 2.038029 2.727043 1.682619 1.624559 2.010598 1.610922 1.600875 2.181176 1.237320 1.462857 1.524482 1.470644 2.116935 1.486614 1.499825 1.940434 1.589641 2.425285 1.400401 1.020293 1.961089 1.714400 1.470977 1.287825 1.736335 1.649805 1.547979 1.577145 1.403850 1.462324 1.548612 1.850997 1.798007 1.512931 1.758495 1.515963 1.872115 1.504367 2.101451 1.794851 1.507464 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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 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 -88.13687 -18.76862 -14.11953 -14.08428 -14.07372 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5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S 0.74109 1.22727 0.97869 1.00681 1.09589 0.83059 1.79098 1.79373 1.80958 0.21165 0.21153 0.20910 0.60885 0.64128 0.84240 0.35719 0.47187 0.88950 1.13254 0.85915 0.98201 0.83697 1.04847 1.12339 1.20281 0.24144 0.35783 0.39594 1.15929 0.83098 0.83441 0.72300 0.98007 1.06882 1.02973 0.19646 0.32466 0.24363 1.15933 0.83079 0.84158 0.74833 0.98180 0.94803 1.11474 0.11286 0.12813 0.41469 1.16010 0.82989 0.91169 0.82724 1.06907 0.85425 0.89910 0.25777 -0.00027 0.31062 1.16044 0.82957 0.94766 0.86438 1.05823 0.76120 0.90296 0.16385 0.05364 0.28739 1.16038 0.82965 0.94589 0.84940 0.80260 1.08787 0.84794 0.02923 0.25807 0.28013 1.17452 0.81408 0.73829 0.69135 0.76949 0.85053 0.90799 0.01825 0.10558 0.19258 1.17432 0.81416 0.73774 0.64375 0.83669 0.92362 0.90223 0.10940 0.19849 0.15061 1.17466 0.81410 0.79348 0.26034 0.83624 0.80768 0.79946 0.08758 0.13437 0.14554 1.17436 0.81425 0.77688 0.46053 0.82581 0.90313 0.84642 0.07259 0.02402 0.23192 1.17436 0.81415 0.76568 0.30423 0.85587 0.86988 0.85826 -0.09698 -0.11917 0.11415 1.17436 0.81409 0.75337 0.54282 0.93530 0.88971 0.79819 0.15889 0.06093 0.21771 1.17437 0.81408 0.75529 0.55131 0.88892 0.94214 0.78744 0.06088 0.17145 0.21440 1.17442 0.81414 0.75711 0.53025 0.89684 0.92192 0.78528 -0.02146 0.14569 0.20962 1.17442 0.81415 0.75709 0.53027 0.92574 0.89644 0.78118 0.13250 -0.02039 0.21134 1.17443 0.81417 0.75749 0.53460 0.91550 0.90896 0.77649 0.09037 0.07395 0.19039 0.50767 0.16282 0.50575 0.21444 0.50584 0.22558 0.48403 0.19440 0.51197 0.23542 0.50975 0.21059 0.51452 0.24859 0.51444 0.24677 0.51462 0.24699 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 S O N N N N N C C C C C C C C C C H H H H H H H H H 0.282001 -0.180534 -0.391051 -0.280280 -0.119454 -0.029330 -0.091149 -0.262663 -0.491004 0.146550 -0.129920 0.459585 -0.345374 -0.360283 -0.213808 -0.202739 -0.236352 0.329504 0.279815 0.268578 0.321566 0.252608 0.279660 0.236889 0.238792 0.238394 0.00000 -1.42724215e+00 -1.47101525e+00 7.56034776e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -3.6277 -3.7389 1.9216 5.5527 -114.6644 -115.3913 -101.6133 13.2713 5.8972 0.6066 -4.1081 -4.8349 8.9430 13.2713 5.8972 0.6066 -302.6951 -41.7106 -2.5974 -30.5423 41.8724 55.9320 11.1466 7.3428 -1.9170 -25.0545 -6963.1545 -1478.0965 -245.2462 421.1406 78.2546 12.6241 8.7147 -11.8181 -28.2062 -1205.8137 -1020.1535 -257.0957 -58.8219 26.7654 -56.9703 0 -1132.4082682 9.745E-9 2.467E-5 -3.0542525,-3.594655,6.6489074,9.8668928,4.3844052,0.450998 C01 [X(C10H9N5O1S1)] -1.4272422 -1.4710152 0.7560348 @ 0.000054364 -0.000012323 0.000011230 -0.000066831 0.000025322 0.000022140 0.000032497 -0.000008584 0.000005840 0.000033275 -0.000031087 0.000006062 -0.000077401 0.000022761 0.000010560 -0.000027175 0.000007285 0.000000961 0.000084411 -0.000027912 -0.000013654 -0.000070938 -0.000014540 -0.000021273 0.000028654 0.000024407 -0.000028055 0.000016528 -0.000041517 0.000035929 0.000003946 0.000046571 -0.000024585 -0.000046316 -0.000020737 0.000001320 0.000004557 -0.000001626 0.000003592 0.000008910 0.000004191 -0.000008843 -0.000006061 0.000009545 0.000005775 0.000011577 -0.000004144 -0.000006768 0.000010021 0.000003100 0.000001897 0.000017183 0.000007996 0.000008056 -0.000015134 -0.000005008 0.000002620 0.000003613 -0.000005067 0.000014896 0.000006545 0.000025862 -0.000027561 -0.000007584 -0.000003567 0.000001492 -0.000004743 -0.000001639 -0.000005093 0.000000065 -0.000000380 0.000005826 0.000002407 -0.000000749 -0.000003393 0.000003631 0.000001841 0.000001026 238.20489999999984 AuxInfo=1/0/N:17,15,16,13,14,9,12,10,8,11,3,5,7,6,4,2,1/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,7.3,8.3,10.3,12.2,13.2,14.2,16.1/rA:26SO1NNN2N2N2CCC3C3C3C3C3C3C3C3HHHHHHHHH/rB:;;;;s4;s5s6;s1s3;s8;s2s3s9;s1s4s5;s4;s12;s12;s13;s14;s15s16;s8;s9;s9;s3;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2065 CBGUSER 000182947 EM64L-G09RevD.01 16-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 72 C1[X(C10H9N5OS)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 238.20489999999984 0 1 AuxInfo=1/0/N:17,15,16,13,14,9,12,10,8,11,3,5,7,6,4,2,1/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,7.3,8.3,10.3,12.2,13.2,14.2,16.1/rA:26SO1NNN2N2N2CCC3C3C3C3C3C3C3C3HHHHHHHHH/rB:;;;;s4;s5s6;s1s3;s8;s2s3s9;s1s4s5;s4;s12;s12;s13;s14;s15s16;s8;s9;s9;s3;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-8371.inp" -scrdir="/scratch/" chk=000182947-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000182947 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 32 16 14 14 14 14 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 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 0 0 2 2 2 2 2 0 0 0 0 0 0 0 0 0 0 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 (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| 0.000083 0.000024 0.041128 0.012627 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -8.389750e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1212.0350761004 196 456 196 64 64 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 26 26 26 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 0 238.20489999999984 AuxInfo=1/0/N:17,15,16,13,14,9,12,10,8,11,3,5,7,6,4,2,1/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,7.3,8.3,10.3,12.2,13.2,14.2,16.1/rA:26SO1NNN2N2N2CCC3C3C3C3C3C3C3C3HHHHHHHHH/rB:;;;;s4;s5s6;s1s3;s8;s2s3s9;s1s4s5;s4;s12;s12;s13;s14;s15s16;s8;s9;s9;s3;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.705531 0.000000 2.815654 2.434115 0.000000 2.843600 7.266198 5.433239 0.000000 2.795457 5.984207 4.370652 2.237921 0.000000 4.023605 8.065419 6.320614 1.430713 2.268123 0.000000 3.958818 7.372735 5.766388 2.208189 1.410550 1.337450 0.000000 1.943581 3.363679 1.460651 4.161110 2.913432 4.925461 4.314707 0.000000 2.968363 2.613029 2.117609 4.963405 3.447105 5.571731 4.802110 1.563564 0.000000 3.569266 1.240405 1.419684 6.077234 4.786702 6.865392 6.187052 2.125744 1.562291 0.000000 1.792605 5.934767 4.128231 1.381199 1.365047 2.272497 2.217201 2.801565 3.615515 4.730417 0.000000 3.442670 8.088369 6.216563 1.434772 3.652083 2.478625 3.563130 5.129739 6.009180 6.947597 2.576575 0.000000 3.322215 7.790941 6.088371 2.474902 4.425657 3.722451 4.650805 5.227119 6.018993 6.758756 3.150667 1.414905 0.000000 4.745150 9.424523 7.444419 2.450211 4.607792 2.888942 4.161726 6.347131 7.306656 8.259332 3.745268 1.415752 2.462400 0.000000 4.565257 8.912272 7.225891 3.757360 5.811107 4.877749 5.936544 6.502878 7.328119 7.941746 4.538407 2.438207 1.411688 2.831138 0.000000 5.679685 10.362629 8.395435 3.739212 5.948496 4.276299 5.561288 7.428591 8.410656 9.245288 4.966129 2.436849 2.830053 1.409485 2.445819 0.000000 5.610494 10.138576 8.303417 4.253239 6.459635 5.105728 6.321470 7.500329 8.425864 9.110146 5.292282 2.818614 2.451927 2.452319 1.413204 1.415027 0.000000 2.477298 4.169244 2.204074 4.050831 2.540592 4.587523 3.844308 1.098246 2.291868 2.969640 2.755118 5.152633 5.524311 6.215594 6.821677 7.390677 7.657406 0.000000 3.822396 3.088052 2.877153 5.399887 3.526490 5.747221 4.766888 2.251712 1.100711 2.249823 4.077990 6.596956 6.786992 7.819919 8.145660 9.017965 9.166956 2.531472 0.000000 2.970061 3.105319 2.906604 4.755222 3.503672 5.399321 4.757012 2.267714 1.099398 2.261692 3.530519 5.718101 5.605796 7.070241 6.896696 8.122659 8.054456 3.074564 1.802981 0.000000 3.292713 2.958112 1.022583 5.931016 5.071059 6.887923 6.423729 2.273005 3.139125 2.245857 4.713092 6.579528 6.405761 7.732994 7.427828 8.595195 8.462540 2.782453 3.845917 3.904564 0.000000 2.694453 6.867100 5.357611 2.723019 4.224661 4.054660 4.728429 4.586962 5.225565 5.898478 2.932707 2.188943 1.094817 3.456945 2.175076 3.924401 3.441303 5.071598 6.070494 4.733868 5.740838 0.000000 5.225290 9.819485 7.792619 2.657277 4.527870 2.561706 3.812143 6.602431 7.568533 8.614772 3.954440 2.173241 3.445868 1.093117 3.924103 2.186927 3.450093 6.298637 7.945498 7.412040 8.104158 4.351774 0.000000 4.948449 8.948272 7.434896 4.640618 6.548733 5.833852 6.814339 6.881281 7.621408 8.084638 5.236183 3.428988 2.169687 3.926033 1.094929 3.440240 2.179915 7.340894 8.521581 7.132633 7.596535 2.493940 5.018953 0.000000 6.691268 11.390974 9.366292 4.615697 6.765591 4.926493 6.228252 8.382442 9.401063 10.255565 5.886480 3.428086 3.924982 2.167918 3.439505 1.094943 2.180789 8.261273 9.962231 9.144776 9.534853 5.019250 2.514734 4.347770 0.000000 6.586151 11.026248 9.218662 5.348114 7.552341 6.172254 7.405365 8.494578 9.424719 10.037736 6.371103 3.913505 3.443105 3.443234 2.179207 2.181263 1.094894 8.681584 10.200524 9.036538 9.320811 4.343670 4.356204 2.513212 2.514459 0.000000 C10H9N5OS 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 0 238.20489999999984 AuxInfo=1/0/N:17,15,16,13,14,9,12,10,8,11,3,5,7,6,4,2,1/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,7.3,8.3,10.3,12.2,13.2,14.2,16.1/rA:26SO1NNN2N2N2CCC3C3C3C3C3C3C3C3HHHHHHHHH/rB:;;;;s4;s5s6;s1s3;s8;s2s3s9;s1s4s5;s4;s12;s12;s13;s14;s15s16;s8;s9;s9;s3;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.9194149 0.2118722 0.1787963 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= 7750 NPrTT= 39723 LenC2= 6711 LenP2D= 21866. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 196 RedAO= T EigKep= 9.41D-04 NBF= 196 NBsUse= 196 1.00D-06 EigRej= -1.00D+00 NBFU= 196 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= 187 187 187 187 187 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 0 1 -1132.12667464375 -1131.36118350938 0.765491134375 -1132.03324666870 -0.672063159320 -1132.37687770546 -0.343631036762 -1132.38129304348 -0.004415338021 -1132.40498970698 -0.023696663505 -1132.40707938601 -0.002089679023 -1132.40770272283 -0.000623336825 -1132.40816325444 -0.000460531613 -1132.40822035745 -0.000057103007 -1132.40824258993 -0.000022232482 -1132.40824433738 -0.000001747444 -1132.40826837559 -0.000024038213 -1132.40826848738 -0.000000111795 -1132.40826855629 -0.000000068902 -1132.40826869855 -0.000000142264 -1132.40826871818 -0.000000019627 -1132.40826871988 -0.000000001698 -1132.40826872002 -0.000000000147 -1132.40826872005 -0.000000000024 -1132.40826872005 0.000000000000 -1132.40826872 21 1.128080793763e+03 -5.080831817091e+03 1.608307678508e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=190329581. IVT= 136522 IEndB= 136522 NGot= 402653184 MDV= 216146192 LenX= 216146192 LenY= 216107335 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= 19306 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= 26. Will process 27 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111 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= 402652724 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=190201026. 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= 19306 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 81 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 78 vectors produced by pass 0 Test12= 1.04D-14 1.23D-09 XBig12= 4.66D+02 8.52D+00. AX will form 78 AO Fock derivatives at one time. 78 vectors produced by pass 1 Test12= 1.04D-14 1.23D-09 XBig12= 2.41D+02 2.92D+00. 78 vectors produced by pass 2 Test12= 1.04D-14 1.23D-09 XBig12= 1.18D+00 1.22D-01. 78 vectors produced by pass 3 Test12= 1.04D-14 1.23D-09 XBig12= 9.63D-04 2.63D-03. 69 vectors produced by pass 4 Test12= 1.04D-14 1.23D-09 XBig12= 1.67D-07 3.20D-05. 14 vectors produced by pass 5 Test12= 1.04D-14 1.23D-09 XBig12= 1.82D-11 4.31D-07. 3 vectors produced by pass 6 Test12= 1.04D-14 1.23D-09 XBig12= 2.97D-15 6.03D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 398 with 81 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 166.02 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 248.164 3.633 163.517 -10.686 4.377 86.390 433.613 2.396 355.377 -31.411 17.314 152.422 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1274.200S 2017-10-16T10:59:51.000+02:00 -88.13686 -18.76862 -14.11953 -14.08428 -14.07372 -14.05646 -14.04566 -10.02983 -10.02220 -10.00807 -9.98609 -9.93948 -9.93569 -9.93502 -9.93469 -9.93359 -9.93243 -7.73801 -5.76158 -5.75589 -5.74728 -1.05649 -0.98005 -0.91006 -0.89672 -0.84347 -0.80238 -0.74079 -0.71388 -0.70718 -0.69854 -0.62979 -0.62445 -0.59912 -0.56883 -0.55752 -0.55096 -0.51713 -0.47834 -0.46753 -0.45779 -0.45525 -0.42980 -0.42432 -0.41794 -0.40618 -0.40239 -0.37692 -0.36429 -0.36116 -0.35176 -0.35009 -0.33933 -0.33272 -0.32609 -0.31495 -0.30559 -0.26527 -0.25870 -0.25506 -0.24937 -0.24303 -0.23824 -0.22877 -0.09513 -0.06866 -0.05644 -0.05220 -0.04184 -0.03355 -0.01447 0.04010 0.05590 0.06572 0.06765 0.08465 0.09991 0.10942 0.11241 0.11683 0.12351 0.12968 0.13498 0.14210 0.16626 0.17420 0.17745 0.19231 0.19706 0.21077 0.21736 0.22660 0.23799 0.24360 0.25110 0.25512 0.26396 0.26965 0.27453 0.28448 0.30491 0.30991 0.31479 0.31806 0.32993 0.33395 0.33971 0.34879 0.35230 0.36157 0.36463 0.37023 0.38022 0.38451 0.38781 0.39504 0.40218 0.41626 0.42032 0.43212 0.45452 0.46132 0.46542 0.47096 0.47249 0.51615 0.52196 0.53508 0.54648 0.56739 0.57277 0.58389 0.59486 0.60142 0.60401 0.60788 0.62630 0.63211 0.64257 0.66457 0.68088 0.71778 0.74399 0.75486 0.76012 0.76896 0.79994 0.82607 0.83260 0.85898 0.87904 0.88818 0.90334 0.91455 0.93422 0.94247 0.95476 0.97446 1.01559 1.01893 1.04002 1.10211 1.11813 1.15070 1.16009 1.17384 1.23815 1.26482 1.28208 1.33123 1.36915 1.41083 1.45476 1.46762 1.62550 5.10344 5.11805 5.23718 7.39607 22.25299 22.38267 22.39834 22.46617 22.51063 22.52947 22.60019 22.60277 22.64615 22.74293 31.29506 31.43529 31.44888 31.46694 31.50078 41.50873 191.64958 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 S O N N N N N C C C C C C C C C C H H H H H H H H H 0.282011 -0.180527 -0.391088 -0.280287 -0.119447 -0.029334 -0.091150 -0.262591 -0.491016 0.146561 -0.129960 0.459575 -0.345381 -0.360267 -0.213822 -0.202751 -0.236347 0.329504 0.279814 0.268576 0.321565 0.252611 0.279663 0.236893 0.238799 0.238394 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 S O N N N N N C C C C C C C C C C 0.282011 -0.180527 -0.069523 -0.280287 -0.119447 -0.029334 -0.091150 0.066913 0.057375 0.146561 -0.129960 0.459575 -0.092770 -0.080604 0.023071 0.036049 0.002048 0.00000 -1.44665183e+00 -1.42189169e+00 8.11070641e-01 2.48164065e+02 3.63261278e+00 1.63517398e+02 -1.06857396e+01 4.37658414e+00 8.63896687e+01 -6.3241 -4.0571 0.0021 0.0023 0.0028 5.7639 21.2321 26.8350 39.9913 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 20.9214 26.6395 39.9791 58.8570 98.4886 121.7013 133.6815 203.2523 222.8669 261.5422 313.9612 323.6557 353.2350 406.4876 446.7674 461.8720 478.2020 485.3441 529.9740 574.5666 611.4407 619.3613 652.5438 674.1647 684.6348 695.4040 733.2901 768.1405 843.8506 880.5795 890.9643 920.3132 931.6802 959.2094 979.1242 981.2932 988.4000 990.7650 995.3056 1000.4219 1008.2400 1033.5473 1072.3741 1089.4761 1090.5358 1154.7697 1177.0151 1180.8551 1188.5843 1194.9980 1220.9777 1253.6569 1284.9376 1323.9877 1330.5956 1378.3237 1387.2428 1428.0553 1450.3364 1488.4384 1597.9673 1610.0140 1758.2816 3062.5702 3108.6654 3138.0799 3141.4804 3146.3886 3157.5281 3170.9869 3183.5598 3549.5723 6.8952 5.1273 5.6641 4.9194 6.5260 7.0009 7.8961 5.8216 9.3534 5.7766 6.5461 6.8938 7.9707 2.8650 7.2393 4.3207 1.5702 6.4812 4.5905 2.1781 6.5286 2.4977 10.5351 10.5200 6.6873 2.1165 5.1095 1.6660 1.2487 10.2289 3.7156 2.3555 2.7752 2.1748 1.4400 2.5503 6.4608 10.7451 7.4510 1.3301 3.3823 1.9984 1.4664 1.8650 1.5768 10.9471 1.0531 1.4911 1.7634 1.9619 1.8040 1.3427 4.2035 1.7093 1.4504 5.0116 10.3078 1.1026 2.3602 2.5851 6.6526 6.0638 10.9448 1.0606 1.0918 1.0856 1.1061 1.0893 1.0942 1.0983 1.0984 1.0822 0.0018 0.0021 0.0053 0.0100 0.0373 0.0611 0.0831 0.1417 0.2737 0.2328 0.3802 0.4255 0.5860 0.2789 0.8513 0.5431 0.2116 0.8995 0.7597 0.4237 1.4381 0.5645 2.6431 2.8171 1.8468 0.6030 1.6187 0.5792 0.5239 4.6732 1.7378 1.1754 1.4193 1.1790 0.8134 1.4469 3.7188 6.2144 4.3489 0.7843 2.0257 1.2577 0.9936 1.3042 1.1049 8.6008 0.8596 1.2250 1.4678 1.6507 1.5845 1.2433 4.0891 1.7653 1.5130 5.6096 11.6875 1.3248 2.9250 3.3744 10.0086 9.2610 19.9358 5.8611 6.2165 6.2989 6.4316 6.3539 6.4274 6.5065 6.5592 8.0335 0.4900 3.0264 1.8660 1.6155 4.2552 1.1883 1.8028 1.1640 0.8616 11.0460 0.4732 4.0354 0.9093 0.2814 3.5226 4.2491 50.5714 7.1597 11.8295 51.7740 0.1940 151.6624 4.9015 1.3925 5.1227 40.0820 9.3275 74.2821 1.5543 28.4708 52.5085 14.2257 19.4010 15.9019 14.1771 89.9712 0.5556 12.0821 19.6018 0.4222 51.5980 2.2337 14.6053 46.6961 9.9431 12.5174 0.1844 15.2414 19.8176 5.7424 9.8240 184.6971 41.5674 64.9560 5.2958 52.1332 2.9845 14.8694 3.4045 85.0039 4.6099 18.1181 619.6547 1.7826 2.3513 1.1980 2.7866 5.7418 22.0123 14.5844 3.8522 30.9114 16 8 7 7 7 7 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 0.01 -0.01 0.24 -0.07 0.03 -0.26 0.09 0.02 -0.04 0.02 -0.02 0.03 0.02 -0.03 0.11 0.04 -0.03 -0.05 0.04 -0.03 -0.01 0.03 0.01 0.07 -0.11 0.02 -0.03 -0.04 0.03 -0.14 0.02 -0.02 0.13 0.01 -0.01 -0.01 0.05 -0.06 0.14 -0.05 0.05 -0.20 0.03 -0.04 0.09 -0.07 0.07 -0.25 -0.03 0.03 -0.11 0.10 0.01 0.09 -0.12 0.02 -0.08 -0.22 0.02 0.02 0.19 0.02 -0.04 0.10 -0.12 0.28 -0.08 0.09 -0.31 0.07 -0.08 0.20 -0.11 0.12 -0.40 -0.04 0.04 -0.15 -0.01 -0.10 -0.07 0.06 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