Gaussian 09 GINC-KIMIK2033 CBGUSER 000257302 EM64L-G09RevD.01 16-Feb-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 150.1164 0 1 AuxInfo=1/0/N:12,8,11,9,10,5,6,4,7,3,2,1/E:(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.2/rA:25NN2NC3C3C3C3CC3C3C3CHHHHHHHHHHHHH/rB:;;s1;s4;s4;s1s2s3;s2;s5;s6;s9s10;s8;s1;s5;s6;s8;s8;s9;s10;s11;s12;s12;s12;s3;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-12265.inp" -scrdir="/scratch/" chk=000257302.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 000257302 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 14 14 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 14.0030740 14.0030740 14.0030740 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 2 2 2 0 0 0 0 0 0 0 0 0 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 (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 1 1 1 2 2 3 3 3 4 4 5 5 6 6 8 8 8 9 9 10 10 11 12 12 12 4 7 13 7 8 7 24 25 5 6 9 14 10 15 12 16 17 11 18 11 19 20 21 22 23 1.4284 1.4499 1.0303 1.3015 1.47 1.4224 1.0121 1.0123 1.4137 1.407 1.3925 1.0876 1.3976 1.0852 1.5314 1.114 1.1179 1.4009 1.0903 1.3963 1.0901 1.0867 1.0965 1.098 1.0945 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 4 7 7 7 7 24 1 1 5 4 4 9 4 4 10 1 1 2 2 2 2 12 12 16 5 5 11 6 6 11 9 9 10 8 8 8 21 21 22 1 1 1 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 7 13 13 8 24 25 25 5 6 6 9 14 14 10 15 15 2 3 3 12 16 17 16 17 17 11 18 18 11 19 19 10 20 20 21 22 23 22 23 23 120.8258 114.7315 112.9163 123.8099 117.5898 116.3749 113.3408 116.9079 122.9823 120.0456 119.4906 120.3461 120.1589 119.3901 121.16 119.4254 117.2647 113.7072 128.5196 114.0662 111.1744 104.7819 110.2297 109.5289 106.6575 120.6678 119.5857 119.7465 120.7941 119.356 119.8485 119.5978 120.094 120.3073 110.735 111.0817 112.4965 107.1401 107.3147 107.8358 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 7 13 13 4 4 13 13 8 8 7 7 7 24 24 25 25 1 1 6 6 1 1 5 5 4 4 14 14 4 4 15 15 2 2 2 16 16 16 17 17 17 5 5 18 18 6 6 19 19 1 1 1 1 1 1 1 1 2 2 2 2 2 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 8 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 4 4 4 4 7 7 7 7 7 7 8 8 8 7 7 7 7 5 5 5 5 6 6 6 6 9 9 9 9 10 10 10 10 12 12 12 12 12 12 12 12 12 11 11 11 11 11 11 11 11 5 6 5 6 2 3 2 3 1 3 12 16 17 1 2 1 2 9 14 9 14 10 15 10 15 11 18 11 18 11 19 11 19 21 22 23 21 22 23 21 22 23 10 20 10 20 9 20 9 20 179.9134 -3.0059 39.19 -143.7294 -116.5209 70.955 24.8505 -147.6735 -171.2101 0.0318 -64.8631 60.5257 175.3691 -13.6165 174.8841 -152.9126 35.588 175.9657 -3.2672 -1.2054 179.5617 -175.6384 6.171 1.3541 -176.8365 0.2697 -179.7035 179.5041 -0.4691 -0.5742 179.8617 177.6482 -1.916 -167.7301 -48.8053 72.1889 66.3831 -174.6921 -53.6979 -50.6721 68.2527 -170.7531 0.5089 -179.8371 -179.5179 0.1361 -0.3559 179.9909 179.2062 -0.4471 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 125 150 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 25 25 25 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= 4851 NPrTT= 24601 LenC2= 4526 LenP2D= 15586. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 146 RedAO= T EigKep= 9.18D-04 NBF= 146 NBsUse= 146 1.00D-06 EigRej= -1.00D+00 NBFU= 146 Using GEDIIS/GDIIS optimizer. local minimum Step number 10 out of a maximum of 125 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00317 0.00340 0.00795 0.01132 0.01316 0.01386 0.01726 0.01891 0.02000 0.02057 0.02100 0.02106 0.02124 0.02132 0.02143 0.02485 0.03571 0.04181 0.04853 0.05438 0.05612 0.06045 0.11340 0.14057 0.15562 0.15812 0.15955 0.15992 0.15998 0.15999 0.16007 0.16013 0.16062 0.16145 0.16272 0.21985 0.22001 0.22096 0.23274 0.24254 0.24753 0.25565 0.29416 0.30994 0.31859 0.32333 0.33570 0.33938 0.34144 0.34471 0.34785 0.34824 0.35115 0.35218 0.35697 0.37893 0.40498 0.40898 0.41331 0.42467 0.42966 0.44375 0.45259 0.45627 0.45796 0.45958 0.48166 0.48677 0.70819 RFO step: Lambda=-3.43705294D-07. 1 2 3 0.00240087 0.00000293 0.00000000 0.00000295 0.00000227 0.00000227 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 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 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 2.67187 2.66880 1.93164 2.48356 2.78671 2.64515 1.92389 1.91978 2.69411 2.69359 2.66177 2.07310 2.66856 2.06659 2.92867 2.11541 2.08895 2.67539 2.07117 2.67111 2.07184 2.06905 2.09084 2.08618 2.09025 2.27924 2.05577 1.94239 2.09365 2.11046 2.07394 2.06493 2.05688 2.15496 2.07077 2.10611 2.08104 2.09600 2.09492 2.09467 2.09265 2.03370 2.02407 2.22440 1.95797 1.97937 1.87323 1.90414 1.89266 1.85135 2.10504 2.08276 2.09534 2.11439 2.07624 2.09233 2.07482 2.10357 2.10476 1.93441 1.91676 1.95021 1.89170 1.89120 1.87771 -2.80893 0.36964 0.45939 -2.64523 -2.78736 0.39901 0.23393 -2.86288 -3.04569 0.04519 -1.55239 0.61470 2.65354 0.27031 -2.82081 3.13068 0.03956 -3.11275 0.03723 -0.00630 -3.13950 3.12685 0.03214 0.02250 -3.07220 -0.01467 3.13810 3.11846 -0.01195 -0.01823 -3.13706 3.07653 -0.04230 -3.05220 -0.96253 1.11975 1.02262 3.11230 -1.08861 -0.98641 1.10327 -3.09764 0.01916 -3.13153 -3.13370 -0.00120 -0.00273 -3.13522 3.11590 -0.01659 -0.00001 -0.00007 0.00000 0.00020 0.00003 -0.00009 -0.00008 -0.00011 -0.00007 -0.00004 -0.00003 -0.00003 -0.00008 -0.00003 0.00004 -0.00005 0.00002 -0.00007 -0.00002 -0.00004 -0.00002 -0.00003 -0.00006 -0.00002 -0.00006 -0.00011 0.00007 0.00004 -0.00003 0.00001 -0.00001 0.00002 0.00004 -0.00007 0.00003 -0.00003 0.00002 0.00001 -0.00001 0.00000 0.00001 -0.00010 0.00005 0.00004 -0.00003 0.00000 0.00000 0.00004 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00001 0.00000 0.00002 0.00000 -0.00002 0.00003 -0.00004 -0.00004 0.00001 0.00002 0.00002 0.00002 0.00002 0.00002 0.00002 -0.00001 -0.00001 -0.00001 -0.00001 0.00002 0.00002 0.00000 0.00003 0.00003 -0.00004 -0.00003 0.00003 0.00003 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 0.00001 0.00002 -0.00001 0.00001 0.00001 -0.00001 -0.00001 -0.00001 -0.00003 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 0.00007 0.00004 0.00016 -0.00002 -0.00012 -0.00011 -0.00015 -0.00010 -0.00006 -0.00007 -0.00006 -0.00015 -0.00003 0.00023 -0.00011 0.00011 -0.00018 -0.00005 -0.00008 -0.00006 -0.00007 -0.00001 -0.00008 -0.00006 -0.00021 0.00000 0.00008 -0.00015 -0.00011 0.00035 0.00030 0.00021 -0.00010 -0.00010 0.00007 -0.00004 -0.00004 0.00004 0.00001 -0.00004 0.00016 -0.00012 -0.00003 -0.00004 -0.00008 0.00009 -0.00005 -0.00008 0.00018 -0.00002 -0.00001 0.00003 0.00002 -0.00004 0.00002 -0.00001 0.00001 0.00001 0.00003 -0.00026 0.00015 0.00009 0.00002 -0.00004 0.00013 -0.00022 0.00132 0.00096 0.00113 0.00105 0.00000 -0.00008 0.00051 0.00059 0.00153 0.00136 0.00160 -0.00105 -0.00114 0.00140 0.00131 -0.00019 -0.00004 0.00014 0.00030 0.00032 0.00014 -0.00004 -0.00022 -0.00011 -0.00009 -0.00027 -0.00025 -0.00009 -0.00021 0.00009 -0.00003 0.00093 0.00090 0.00078 0.00111 0.00108 0.00096 0.00096 0.00093 0.00081 -0.00002 0.00006 -0.00004 0.00004 0.00012 0.00004 0.00024 0.00016 -0.00006 -0.00030 -0.00003 0.00016 0.00006 -0.00015 -0.00008 -0.00014 -0.00012 0.00005 0.00004 -0.00002 -0.00005 -0.00001 0.00012 -0.00006 -0.00009 0.00001 -0.00001 0.00003 0.00001 -0.00001 -0.00013 0.00003 -0.00008 -0.00025 0.00034 0.00001 -0.00028 0.00028 0.00000 0.00019 0.00005 -0.00022 0.00015 -0.00015 0.00010 0.00005 -0.00001 -0.00003 0.00003 -0.00056 0.00040 0.00015 0.00002 0.00003 -0.00025 0.00042 -0.00033 0.00008 0.00004 -0.00010 0.00006 -0.00010 0.00007 0.00003 0.00007 0.00002 -0.00009 0.00014 -0.00021 -0.00018 0.00004 0.00021 0.00002 0.00221 0.00297 0.00112 0.00188 -0.00199 -0.00184 -0.00093 -0.00079 -0.00011 -0.00027 0.00051 0.00111 0.00107 -0.00182 -0.00164 0.00010 0.00028 0.00057 0.00049 -0.00015 -0.00023 -0.00060 -0.00057 0.00017 0.00020 0.00001 -0.00007 0.00009 0.00001 -0.00003 0.00005 -0.00007 0.00001 -0.00052 -0.00051 -0.00075 -0.00089 -0.00089 -0.00113 -0.00103 -0.00103 -0.00127 0.00012 -0.00012 0.00020 -0.00004 -0.00011 0.00013 -0.00019 0.00005 -0.00004 -0.00023 0.00001 0.00032 0.00004 -0.00027 -0.00019 -0.00028 -0.00022 -0.00001 -0.00003 -0.00007 -0.00020 -0.00004 0.00035 -0.00017 0.00002 -0.00017 -0.00006 -0.00006 -0.00005 -0.00008 -0.00014 -0.00005 -0.00014 -0.00046 0.00035 0.00010 -0.00043 0.00019 0.00036 0.00050 0.00026 -0.00032 0.00004 -0.00008 0.00006 0.00001 0.00003 -0.00002 0.00000 -0.00040 0.00028 0.00012 -0.00003 -0.00005 -0.00016 0.00037 -0.00042 0.00027 0.00002 -0.00011 0.00009 -0.00008 0.00004 0.00005 0.00005 0.00003 -0.00008 0.00017 -0.00048 -0.00003 0.00014 0.00023 -0.00002 0.00234 0.00275 0.00244 0.00284 -0.00086 -0.00079 -0.00094 -0.00087 0.00040 0.00032 0.00204 0.00247 0.00267 -0.00287 -0.00277 0.00150 0.00159 0.00038 0.00046 -0.00001 0.00006 -0.00028 -0.00043 0.00012 -0.00002 -0.00010 -0.00016 -0.00018 -0.00024 -0.00012 -0.00016 0.00002 -0.00002 0.00041 0.00038 0.00003 0.00022 0.00019 -0.00017 -0.00007 -0.00010 -0.00046 0.00010 -0.00006 0.00016 0.00000 0.00001 0.00017 0.00005 0.00021 2.67183 2.66857 1.93165 2.48388 2.78674 2.64489 1.92369 1.91949 2.69389 2.69358 2.66174 2.07302 2.66836 2.06655 2.92902 2.11524 2.08898 2.67522 2.07111 2.67105 2.07179 2.06897 2.09070 2.08613 2.09011 2.27879 2.05612 1.94248 2.09321 2.11065 2.07430 2.06543 2.05714 2.15464 2.07081 2.10604 2.08111 2.09601 2.09495 2.09465 2.09265 2.03331 2.02434 2.22452 1.95794 1.97932 1.87307 1.90450 1.89224 1.85162 2.10506 2.08264 2.09543 2.11431 2.07627 2.09238 2.07488 2.10360 2.10468 1.93458 1.91628 1.95018 1.89183 1.89143 1.87769 -2.80659 0.37238 0.46183 -2.64238 -2.78822 0.39822 0.23300 -2.86375 -3.04529 0.04551 -1.55035 0.61717 2.65621 0.26744 -2.82359 3.13217 0.04115 -3.11237 0.03769 -0.00631 -3.13944 3.12656 0.03172 0.02262 -3.07222 -0.01477 3.13794 3.11828 -0.01219 -0.01835 -3.13722 3.07655 -0.04232 -3.05179 -0.96214 1.11977 1.02284 3.11249 -1.08878 -0.98647 1.10317 -3.09810 0.01926 -3.13158 -3.13353 -0.00119 -0.00272 -3.13505 3.11595 -0.01639 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000202 0.000039 0.007922 0.002401 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.671743e-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 1 1 1 2 2 3 3 3 4 4 5 5 6 6 8 8 8 9 9 10 10 11 12 12 12 4 7 13 7 8 7 24 25 5 6 9 14 10 15 12 16 17 11 18 11 19 20 21 22 23 1.4139 1.4123 1.0222 1.3142 1.4747 1.3998 1.0181 1.0159 1.4257 1.4254 1.4085 1.097 1.4121 1.0936 1.5498 1.1194 1.1054 1.4158 1.096 1.4135 1.0964 1.0949 1.1064 1.104 1.1061 -DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001 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 4 4 7 7 7 7 24 1 1 5 4 4 9 4 4 10 1 1 2 2 2 2 12 12 16 5 5 11 6 6 11 9 9 10 8 8 8 21 21 22 1 1 1 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 7 13 13 8 24 25 25 5 6 6 9 14 14 10 15 15 2 3 3 12 16 17 16 17 17 11 18 18 11 19 19 10 20 20 21 22 23 22 23 23 130.5909 117.7869 111.2905 119.9572 120.9206 118.8281 118.3118 117.8504 123.4702 118.6464 120.6712 119.2351 120.0919 120.0298 120.0158 119.8999 116.5225 115.9706 127.4487 112.1834 113.4095 107.3279 109.0989 108.4414 106.0745 120.6099 119.3331 120.0539 121.1459 118.9596 119.8817 118.8786 120.5255 120.5939 110.8334 109.8222 111.7389 108.3861 108.3577 107.5851 -DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 7 7 13 13 4 4 13 13 8 8 7 7 7 24 24 25 25 1 1 6 6 1 1 5 5 4 4 14 14 4 4 15 15 2 2 2 16 16 16 17 17 17 5 5 18 18 6 6 19 1 1 1 1 1 1 1 1 2 2 2 2 2 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 8 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 4 4 4 4 7 7 7 7 7 7 8 8 8 7 7 7 7 5 5 5 5 6 6 6 6 9 9 9 9 10 10 10 10 12 12 12 12 12 12 12 12 12 11 11 11 11 11 11 11 5 6 5 6 2 3 2 3 1 3 12 16 17 1 2 1 2 9 14 9 14 10 15 10 15 11 18 11 18 11 19 11 19 21 22 23 21 22 23 21 22 23 10 20 10 20 9 20 9 -160.9397 21.1786 26.3213 -151.5604 -159.7042 22.8616 13.4034 -164.0309 -174.5051 2.5892 -88.9456 35.2195 152.0365 15.4873 -161.6207 179.3745 2.2664 -178.3475 2.1333 -0.3609 -179.8801 179.1551 1.8416 1.2892 -176.0243 -0.8405 179.8001 178.6746 -0.6848 -1.0442 -179.7403 176.2724 -2.4237 -174.8782 -55.1487 64.1569 58.5919 178.3215 -62.373 -56.517 63.2126 -177.4819 1.0976 -179.4233 -179.5477 -0.0685 -0.1561 -179.6349 178.5281 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 150.1164 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8.088886 7.773976 8.552111 2.169716 4.290905 6.634430 5.940840 1.777738 0.000000 4.598475 6.901435 6.298739 3.450111 2.167445 3.923762 5.929391 8.285549 1.096015 3.433426 2.181706 9.036188 4.712047 2.495546 5.015836 8.484263 8.903964 0.000000 4.662143 6.436641 4.815132 3.444817 3.912104 2.166899 5.234506 7.399203 3.432868 1.096370 2.178105 7.539561 5.476293 5.009112 2.488489 7.434765 8.390893 4.344788 0.000000 5.363971 7.577493 6.335199 3.951639 3.446294 3.452982 6.409387 8.796987 2.185823 2.184505 1.094893 9.232542 5.876834 4.351606 4.349441 8.894944 9.639885 2.520784 2.517019 0.000000 5.558105 3.463691 4.342478 6.670173 7.955144 6.803743 4.245689 2.201294 9.128355 8.153231 9.229963 1.106424 5.813609 8.145300 6.027099 2.526319 2.496042 10.093751 8.476289 10.252379 0.000000 4.677294 2.734488 4.189926 5.781005 6.986720 6.020912 3.637166 2.186528 8.159981 7.360873 8.339484 1.103961 4.780168 7.145698 5.357434 3.104803 2.523270 9.084766 7.770633 9.366017 1.792607 0.000000 4.389866 2.833487 3.084405 5.275832 6.642788 5.190139 3.151125 2.212498 7.690169 6.487470 7.638043 1.106112 4.860008 7.016407 4.333740 2.564315 3.104883 8.709309 6.741369 8.622757 1.794030 1.783271 0.000000 2.587655 3.315176 1.018077 2.737751 3.945113 2.605425 2.111948 3.892230 4.770938 3.735987 4.694881 4.533257 3.545577 4.520891 2.270351 3.550558 4.857481 5.766108 4.197311 5.650661 5.321548 5.186060 4.014635 0.000000 3.309729 2.693373 1.015902 3.995532 5.313860 3.934981 2.088711 2.609810 6.303118 5.195587 6.264367 3.066008 4.080181 5.742561 3.262767 2.115289 3.644175 7.307458 5.545772 7.244034 3.689914 3.927576 2.589526 1.746305 0.000000 2.8066321 0.4035178 0.3719286 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= 145 145 145 145 145 MxSgAt= 25 MxSgA2= 25. 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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= 4851 NPrTT= 24601 LenC2= 4492 LenP2D= 15385. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 146 RedAO= T EigKep= 9.51D-04 NBF= 146 NBsUse= 146 1.00D-06 EigRej= -1.00D+00 NBFU= 146 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= 144 144 144 144 144 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 0 1 -514.044429288209 -514.071285247681 -0.026855959472 -514.223305280809 -0.152020033128 -513.721064350935 0.502240929874 -514.255778638718 -0.534714287782 -514.306515014364 -0.050736375647 -514.306880106001 -0.000365091636 -514.306921612472 -0.000041506471 -514.306934930797 -0.000013318325 -514.306957465211 -0.000022534415 -514.306957543707 -0.000000078496 -514.306957698746 -0.000000155039 -514.306957785986 -0.000000087240 -514.306957813264 -0.000000027278 -514.306957814092 -0.000000000828 -514.306957814110 -0.000000000019 -514.306957814119 -0.000000000008 -514.306957814 17 5.119618095494e+02 -2.518629785925e+03 8.311262145127e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=59255034. IVT= 84300 IEndB= 84300 NGot= 939524096 MDV= 881857251 LenX= 881857251 LenY= 881835494 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= 10731 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.75836066e-01 3.05373234e-01 7.48545964e-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 7 7 7 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 0.008083853 0.013145288 0.001806579 -0.004596352 -0.001614402 -0.003086756 -0.004406215 0.007314248 -0.013237638 0.010572131 -0.017657158 -0.002355806 0.001418494 -0.000432783 -0.000426847 0.004053503 0.002055008 0.001644584 -0.004107487 -0.014462247 -0.000112002 0.001996693 -0.006114545 -0.011240134 -0.009918120 -0.003760197 -0.004677047 -0.000359111 0.008635482 0.004768929 -0.010608886 0.003945856 0.002968663 0.002923563 0.004720284 -0.002184639 0.003222469 0.003041015 0.004862441 0.001713050 -0.005283804 -0.002089199 0.005856311 0.001687571 0.000919790 -0.000493407 0.000824135 0.001337555 0.000494203 0.000849911 0.008466090 -0.003291474 -0.001856725 -0.001247087 -0.000092539 0.003771144 0.001831736 -0.005128690 0.002305600 0.001535550 0.006006322 0.001172342 0.000561605 -0.003534907 0.002004163 -0.002580415 -0.000458276 0.000841168 0.007404150 -0.007834020 -0.007415338 0.003148401 0.008488889 0.002283983 0.001981496 0.017657158 0.005608512 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -514.319172181253 -514.319241895332 -0.000069714079 -514.319240320997 0.000001574335 -514.319242356237 -0.000002035240 -514.319328011191 -0.000085654954 -514.319328170803 -0.000000159612 -514.319328153989 0.000000016815 -514.319328217964 -0.000000063975 -514.319328228252 -0.000000010288 -514.319328228435 -0.000000000183 -514.319328228458 -0.000000000023 -514.319328228453 0.000000000005 -514.319328228 12 5.116746280916e+02 -2.501784918254e+03 8.228576477296e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=59255034. IVT= 84300 IEndB= 84300 NGot= 939524096 MDV= 881857251 LenX= 881857251 LenY= 881835494 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= 10731 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 O O O O O O O O O O O O O O O O O O O O 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 -14.020379 -14.013468 -13.956652 -9.997189 -9.953304 -9.915449 -9.906983 -9.906811 -9.904422 -9.902507 -9.899522 -9.880068 -0.900054 -0.826167 -0.788627 -0.763067 -0.683019 -0.675272 -0.653246 -0.582995 -0.556510 -0.540870 -0.528397 -0.491486 -0.484440 -0.442392 -0.437968 -0.410964 -0.393084 -0.387224 -0.381690 -0.375595 -0.366029 -0.339205 -0.323609 -0.318687 -0.312410 -0.303302 -0.297789 -0.258885 -0.226320 -0.201072 -0.189577 -0.169475 -0.038938 -0.034116 0.023696 0.050727 0.083041 0.097992 0.099440 0.110972 0.114137 0.131287 0.134257 0.140135 0.148690 0.155576 0.161176 0.171707 0.176763 0.190645 0.198691 0.202253 0.212140 0.224260 0.227787 0.250834 0.266193 0.271493 0.272905 0.283839 0.287446 0.301368 0.314761 0.331573 0.341231 0.343554 0.352543 0.361907 0.368332 0.375994 0.379551 0.387654 0.396404 0.409847 0.415109 0.421081 0.440599 0.448792 0.461518 0.466655 0.483531 0.497001 0.502799 0.532901 0.567974 0.576898 0.596582 0.621949 0.625230 0.646749 0.651489 0.658893 0.688994 0.708850 0.721138 0.779105 0.840051 0.853452 0.890908 0.910943 0.912186 0.931183 0.950986 0.956069 0.992226 1.008542 1.036955 1.045686 1.071350 1.091454 1.105153 1.122416 1.133122 1.164866 1.193644 1.251874 1.284986 1.314514 1.376839 1.444605 1.488261 1.500345 22.289348 22.417709 22.537835 22.540633 22.555685 22.633080 22.633923 22.671978 22.769672 31.455123 31.518866 31.576944 22.044960 22.046815 22.047278 15.960371 15.957663 15.959567 15.956262 15.956186 15.955041 15.955017 15.956310 15.957571 1.852795 1.894418 1.952573 1.574874 1.577836 1.599799 1.631955 1.587381 1.416640 1.531400 1.536760 1.396615 1.246433 1.408451 1.390194 1.351442 1.246781 1.378126 1.156223 1.185728 1.258109 1.182514 1.134912 1.338946 1.213735 1.325899 1.186623 1.346677 1.130992 1.597620 1.781816 1.670009 1.362554 1.532485 1.951439 1.328686 1.397589 1.224044 1.415683 1.546515 1.011018 1.468597 1.186088 1.185706 1.429492 1.296834 1.349413 1.425551 0.972880 1.303979 1.572901 1.474401 1.380390 1.453104 1.025301 1.394764 1.173661 1.509053 1.231248 1.417760 1.311121 1.738439 1.110567 1.581794 1.467116 1.596522 1.589320 1.731962 1.630267 1.628996 1.718324 1.643186 1.978470 1.772261 2.108198 1.973771 2.262006 1.913699 2.131922 1.915218 2.315594 2.298568 2.351444 2.420541 2.284718 2.310944 2.096124 2.869206 2.570871 1.915102 2.005264 2.017227 2.334720 2.659338 2.490702 2.685065 2.855918 2.707143 2.875291 2.906547 2.998091 2.943139 3.067358 2.925772 2.837219 2.860115 2.926780 2.891386 2.605532 2.574856 2.646244 2.646823 2.622331 2.550617 2.600449 2.749323 2.970827 2.699619 3.307022 3.637507 3.026383 3.944155 57.409996 57.397358 57.409428 57.408548 57.406130 57.390750 57.379634 57.396302 57.380663 80.073081 80.070958 80.070486 5.116746280916D+02 PT1138.900S 2018-02-16T10:26:29.000+01:00 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 N N N C C C C C C C C C H H H H H H H H H H H H H -0.445409 -0.060359 -0.576574 0.406130 -0.430167 -0.363705 0.092462 -0.431269 -0.202603 -0.223529 -0.267080 -0.685110 0.308175 0.237905 0.251990 0.208929 0.221732 0.227683 0.225269 0.230830 0.227147 0.240111 0.193912 0.318381 0.295151 0.00000 -9.91545 -9.90698 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-0.02512 0.26308 -0.09041 0.06175 -0.65580 -0.03578 -0.49561 -0.57449 0.15844 -0.14130 0.26578 -0.28167 -0.01800 -0.21267 -0.33771 -0.01395 -0.23753 -0.51195 0.01450 0.36239 -0.08427 0.57936 -0.72493 0.34758 -0.58923 0.03776 0.01472 0.17938 0.17762 0.22590 0.14293 0.01739 0.12673 0.22262 -0.48661 -0.19177 0.37316 0.63863 -0.39759 0.21157 0.19430 0.00750 0.07272 0.22952 -0.21134 0.26842 0.24872 0.30273 0.07071 -0.60677 -1.66626 -1.16111 0.08776 -0.29494 0.17315 0.82248 1.25134 -0.45623 0.05942 0.73142 -0.97460 -0.50642 0.50480 0.04631 -0.17961 -0.24845 0.72184 0.81559 0.55157 0.44854 0.13858 0.29457 -0.09295 0.74299 0.02763 0.04439 0.33262 -0.00219 -0.00180 -0.01862 0.00153 0.00402 0.00713 -0.00317 -0.00509 0.01597 -0.05559 0.01529 -0.03686 1 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 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 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 1 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|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 1.15906 0.83123 0.81514 0.74306 0.94568 1.17485 1.01891 0.07637 0.45252 0.23851 1.15967 0.83049 0.87009 0.73615 0.88871 0.96177 1.09182 -0.05736 0.32920 0.31244 1.15905 0.83140 0.81780 0.72522 1.00931 1.20006 0.94618 0.24499 0.53856 0.18276 1.17441 0.81415 0.76525 0.32172 0.83733 0.86764 0.86006 -0.07013 -0.03044 0.04024 1.17435 0.81413 0.74776 0.54737 0.90851 0.85470 0.86157 0.08466 0.20620 0.23635 1.17433 0.81414 0.74758 0.53344 0.93249 0.84403 0.85401 0.12890 0.17864 0.19137 1.17443 0.81452 0.78109 0.18870 0.87361 0.81856 0.83672 -0.02345 0.18271 0.13776 1.17434 0.81430 0.73246 0.63455 0.82003 0.88699 0.92048 0.10432 0.12003 0.22781 1.17443 0.81417 0.75749 0.51336 0.92335 0.84133 0.83500 0.06906 0.14112 0.12545 1.17443 0.81414 0.75647 0.52381 0.90965 0.84872 0.84050 -0.03963 0.18125 0.20001 1.17439 0.81422 0.75184 0.52594 0.92803 0.84370 0.84017 0.13401 0.12087 0.13213 1.17428 0.81438 0.72852 0.66935 0.91037 0.86197 0.92533 0.21275 0.12589 0.24573 0.48934 0.18830 0.51495 0.25397 0.51406 0.21149 0.51445 0.32838 0.51630 0.25236 0.51620 0.25893 0.51633 0.26090 0.51577 0.25609 0.50978 0.28227 0.50874 0.25426 0.51179 0.27954 0.48947 0.17711 0.49373 0.17913 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 N N N C C C C C C C C C H H H H H H H H H H H H H -0.455321 -0.122989 -0.655345 0.419770 -0.435609 -0.398946 0.215350 -0.435295 -0.194759 -0.209349 -0.265300 -0.668575 0.322359 0.231079 0.274453 0.157170 0.231343 0.224871 0.222771 0.228144 0.207946 0.236994 0.208675 0.333417 0.327145 0.00000 3.35769095e-03 -1.29392253e-01 9.46763782e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.0085 -0.3289 2.4064 2.4288 -65.6995 -73.1415 -70.0777 1.8802 6.3857 4.2802 3.9401 -3.5019 -0.4381 1.8802 6.3857 4.2802 -25.5993 -2.5251 27.1771 -11.6802 -2.3381 22.2978 -9.7439 -2.6483 4.6688 -12.9579 -3109.0656 -341.6159 -376.1711 -88.1102 171.1399 -112.0769 -50.3300 200.4818 -51.3709 -631.4538 -632.6992 -105.7629 11.2206 58.2237 -39.2737 0 -514.3193282 5.636E-9 7.025E-5 2.9293531,-2.6036016,-0.3257516,1.3979167,4.7476116,3.1821956 C01 [X(C9H13N3)] 0.0033577 -0.1293923 0.9467638 @ 0.000075526 -0.000007447 -0.000102085 0.000095000 -0.000021765 -0.000209607 0.000047737 -0.000092972 0.000024268 -0.000087943 -0.000041370 0.000054563 0.000048846 -0.000009212 -0.000000184 -0.000022641 0.000035553 -0.000023527 -0.000224589 0.000051790 0.000348292 0.000013228 -0.000056898 0.000145931 -0.000009471 0.000051802 0.000053360 0.000032902 -0.000002953 -0.000022172 0.000035675 -0.000037405 -0.000038461 0.000082463 0.000103385 0.000056380 0.000015079 0.000028512 -0.000011855 -0.000013209 0.000019874 0.000024852 -0.000014152 -0.000022827 -0.000003433 -0.000015201 -0.000004878 -0.000051441 -0.000002119 0.000005656 -0.000042194 0.000021523 0.000012099 -0.000001912 0.000000439 -0.000011475 -0.000015199 0.000029612 0.000008279 -0.000012470 -0.000051241 -0.000001141 -0.000020408 -0.000005236 -0.000034854 0.000008284 0.000002372 -0.000050114 -0.000048554 0.000041216 0.000063802 -0.000053200 -0.000095817 0.000014559 -0.000059227 150.1164 AuxInfo=1/0/N:12,8,11,9,10,5,6,4,7,3,2,1/E:(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.2/rA:25NN2NC3C3C3C3CC3C3C3CHHHHHHHHHHHHH/rB:;;s1;s4;s4;s1s2s3;s2;s5;s6;s9s10;s8;s1;s5;s6;s8;s8;s9;s10;s11;s12;s12;s12;s3;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2033 CBGUSER 000257302 EM64L-G09RevD.01 16-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 69 C1[X(C9H13N3)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 150.1164 0 1 AuxInfo=1/0/N:12,8,11,9,10,5,6,4,7,3,2,1/E:(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.2/rA:25NN2NC3C3C3C3CC3C3C3CHHHHHHHHHHHHH/rB:;;s1;s4;s4;s1s2s3;s2;s5;s6;s9s10;s8;s1;s5;s6;s8;s8;s9;s10;s11;s12;s12;s12;s3;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-12850.inp" -scrdir="/scratch/" chk=000257302-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 000257302 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 14 14 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 14.0030740 14.0030740 14.0030740 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 2 2 2 0 0 0 0 0 0 0 0 0 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 (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| 0.000390 0.000084 0.025837 0.009318 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.410730e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 652.9333182617 146 340 146 44 44 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 25 25 25 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 0 150.1164 AuxInfo=1/0/N:12,8,11,9,10,5,6,4,7,3,2,1/E:(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.2/rA:25NN2NC3C3C3C3CC3C3C3CHHHHHHHHHHHHH/rB:;;s1;s4;s4;s1s2s3;s2;s5;s6;s9s10;s8;s1;s5;s6;s8;s8;s9;s10;s11;s12;s12;s12;s3;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.319349 0.000000 2.384357 2.433866 0.000000 1.413891 3.664022 2.986724 0.000000 2.432066 4.736285 4.298673 1.425660 0.000000 2.500749 4.349266 3.033051 1.425385 2.452067 0.000000 1.412268 1.314241 1.399755 2.567495 3.779860 3.148546 0.000000 3.692218 1.474661 2.907005 4.964996 6.119352 5.438862 2.416073 0.000000 3.731575 6.047458 5.299228 2.462769 1.408548 2.827795 5.004718 7.396205 0.000000 3.774687 5.752081 4.336438 2.457748 2.815841 1.412141 4.547693 6.847569 2.436240 0.000000 4.269196 6.488596 5.326012 2.856749 2.453404 2.461073 5.329123 7.723429 1.415758 1.413490 0.000000 4.523662 2.510433 3.527851 5.625965 6.904405 5.799226 3.266950 1.549786 8.075017 7.161921 8.201642 0.000000 1.022179 2.393587 3.246212 2.095578 2.626520 3.359503 2.021801 3.853380 4.013466 4.524809 4.801397 4.786256 0.000000 2.638581 4.751836 4.755445 2.182588 1.097035 3.445438 4.010172 6.168946 2.176468 3.912823 3.446407 7.111318 2.431942 0.000000 2.762221 4.056089 2.527923 2.187968 3.446695 1.093593 2.908601 4.929199 3.920043 2.174791 3.446511 5.072508 3.705014 4.354296 0.000000 4.014111 2.177028 2.664930 5.182575 6.353363 5.562362 2.659845 1.119428 7.581030 6.932853 7.843508 2.188666 4.337556 6.451873 5.024067 0.000000 4.362693 2.089886 3.911850 5.725952 6.747674 6.363420 3.253478 1.105425 8.088885 7.773975 8.552110 2.169716 4.290905 6.634430 5.940840 1.777737 0.000000 4.598474 6.901435 6.298739 3.450111 2.167446 3.923762 5.929391 8.285549 1.096015 3.433427 2.181706 9.036188 4.712047 2.495545 5.015836 8.484263 8.903963 0.000000 4.662143 6.436642 4.815132 3.444817 3.912104 2.166899 5.234506 7.399202 3.432868 1.096369 2.178105 7.539561 5.476293 5.009112 2.488489 7.434765 8.390893 4.344788 0.000000 5.363971 7.577494 6.335199 3.951639 3.446294 3.452982 6.409387 8.796987 2.185823 2.184506 1.094893 9.232542 5.876833 4.351605 4.349441 8.894943 9.639885 2.520784 2.517020 0.000000 5.558106 3.463691 4.342479 6.670172 7.955144 6.803742 4.245689 2.201295 9.128355 8.153231 9.229962 1.106424 5.813609 8.145300 6.027100 2.526320 2.496042 10.093751 8.476290 10.252379 0.000000 4.677294 2.734488 4.189926 5.781004 6.986720 6.020911 3.637166 2.186529 8.159981 7.360872 8.339483 1.103960 4.780168 7.145698 5.357434 3.104803 2.523270 9.084766 7.770633 9.366017 1.792607 0.000000 4.389866 2.833488 3.084406 5.275832 6.642788 5.190139 3.151126 2.212498 7.690170 6.487470 7.638043 1.106112 4.860009 7.016407 4.333741 2.564316 3.104883 8.709309 6.741369 8.622757 1.794030 1.783271 0.000000 2.587654 3.315176 1.018076 2.737751 3.945112 2.605425 2.111948 3.892229 4.770938 3.735987 4.694881 4.533256 3.545577 4.520891 2.270351 3.550557 4.857481 5.766108 4.197311 5.650661 5.321548 5.186059 4.014635 0.000000 3.309729 2.693372 1.015903 3.995532 5.313860 3.934981 2.088711 2.609809 6.303118 5.195587 6.264367 3.066008 4.080181 5.742561 3.262768 2.115289 3.644174 7.307458 5.545772 7.244035 3.689913 3.927576 2.589526 1.746305 0.000000 C9H13N3 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 0 150.1164 AuxInfo=1/0/N:12,8,11,9,10,5,6,4,7,3,2,1/E:(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.2/rA:25NN2NC3C3C3C3CC3C3C3CHHHHHHHHHHHHH/rB:;;s1;s4;s4;s1s2s3;s2;s5;s6;s9s10;s8;s1;s5;s6;s8;s8;s9;s10;s11;s12;s12;s12;s3;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 2.8066315 0.4035179 0.3719286 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= 4851 NPrTT= 24601 LenC2= 4492 LenP2D= 15385. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 146 RedAO= T EigKep= 9.51D-04 NBF= 146 NBsUse= 146 1.00D-06 EigRej= -1.00D+00 NBFU= 146 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= 144 144 144 144 144 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 0 1 -514.062797667046 -514.073533869577 -0.010736202531 -514.238823947249 -0.165290077672 -514.232674377775 0.006149569474 -514.311415511684 -0.078741133909 -514.318929406689 -0.007513895005 -514.319175194036 -0.000245787347 -514.319247590416 -0.000072396380 -514.319250815513 -0.000003225097 -514.319347124886 -0.000096309373 -514.319347213536 -0.000000088650 -514.319347257416 -0.000000043880 -514.319347316329 -0.000000058913 -514.319347329858 -0.000000013529 -514.319347330339 -0.000000000481 -514.319347330385 -0.000000000046 -514.319347330391 -0.000000000006 -514.319347330 17 5.116744260504e+02 -2.501784275436e+03 8.228571837939e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=59255278. IVT= 84544 IEndB= 84544 NGot= 939524096 MDV= 881857007 LenX= 881857007 LenY= 881835250 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= 10731 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= 25. Will process 26 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111 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= 939523696 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=59178163. 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= 10731 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 78 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 75 vectors produced by pass 0 Test12= 5.75D-15 1.28D-09 XBig12= 4.15D+02 1.58D+01. AX will form 75 AO Fock derivatives at one time. 75 vectors produced by pass 1 Test12= 5.75D-15 1.28D-09 XBig12= 8.85D+01 1.96D+00. 75 vectors produced by pass 2 Test12= 5.75D-15 1.28D-09 XBig12= 2.70D-01 5.99D-02. 75 vectors produced by pass 3 Test12= 5.75D-15 1.28D-09 XBig12= 6.85D-05 7.41D-04. 42 vectors produced by pass 4 Test12= 5.75D-15 1.28D-09 XBig12= 1.21D-08 1.29D-05. 4 vectors produced by pass 5 Test12= 5.75D-15 1.28D-09 XBig12= 1.44D-12 1.15D-07. 1 vectors produced by pass 6 Test12= 5.75D-15 1.28D-09 XBig12= 4.03D-16 1.77D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 347 with 78 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 126.85 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 201.654 -6.666 112.694 -1.365 1.735 66.214 340.223 -28.721 229.708 -7.759 9.064 103.141 (Enter /mnt/data/applications/G09/g09/l716.exe) PT858.400S 2018-02-16T10:30:10.000+01:00 -14.02039 -14.01348 -13.95667 -9.99721 -9.95330 -9.91545 -9.90699 -9.90682 -9.90443 -9.90252 -9.89952 -9.88007 -0.90006 -0.82617 -0.78864 -0.76307 -0.68302 -0.67527 -0.65325 -0.58300 -0.55651 -0.54087 -0.52840 -0.49149 -0.48444 -0.44240 -0.43797 -0.41097 -0.39309 -0.38723 -0.38169 -0.37560 -0.36604 -0.33921 -0.32361 -0.31869 -0.31242 -0.30330 -0.29779 -0.25889 -0.22632 -0.20108 -0.18959 -0.16949 -0.03894 -0.03413 0.02368 0.05072 0.08304 0.09798 0.09944 0.11097 0.11414 0.13128 0.13425 0.14013 0.14867 0.15557 0.16116 0.17169 0.17677 0.19063 0.19869 0.20224 0.21213 0.22423 0.22777 0.25079 0.26619 0.27148 0.27288 0.28384 0.28737 0.30134 0.31475 0.33154 0.34124 0.34353 0.35255 0.36191 0.36833 0.37596 0.37951 0.38767 0.39639 0.40977 0.41510 0.42105 0.44060 0.44875 0.46150 0.46665 0.48352 0.49698 0.50277 0.53288 0.56795 0.57689 0.59657 0.62191 0.62521 0.64671 0.65150 0.65889 0.68898 0.70886 0.72113 0.77908 0.84006 0.85342 0.89090 0.91093 0.91218 0.93117 0.95099 0.95606 0.99223 1.00852 1.03693 1.04569 1.07135 1.09144 1.10515 1.12240 1.13312 1.16485 1.19362 1.25183 1.28495 1.31451 1.37679 1.44452 1.48827 1.50031 22.28934 22.41769 22.53783 22.54063 22.55568 22.63308 22.63392 22.67197 22.76967 31.45511 31.51886 31.57692 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 N N N C C C C C C C C C H H H H H H H H H H H H H -0.455322 -0.122803 -0.655355 0.419874 -0.435667 -0.399026 0.215049 -0.435275 -0.194758 -0.209308 -0.265301 -0.668535 0.322369 0.231097 0.274474 0.157164 0.231349 0.224868 0.222770 0.228148 0.207931 0.236978 0.208683 0.333444 0.327153 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 N N N C C C C C C C C C -0.132953 -0.122803 0.005242 0.419874 -0.204570 -0.124552 0.215049 -0.046763 0.030110 0.013462 -0.037153 -0.014942 0.00000 -1.05771275e-01 6.26900735e-01 7.13264065e-01 2.01654399e+02 -6.66556040e+00 1.12694130e+02 -1.36507097e+00 1.73543029e+00 6.62142886e+01 -14.6558 -0.0005 0.0004 0.0007 2.0454 8.3084 40.3383 45.5341 81.6305 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 40.0777 45.4130 81.5803 107.2073 157.1315 204.9437 240.1669 295.1992 315.2853 343.7111 387.9829 400.2631 428.7413 463.9186 501.9446 558.6225 590.2985 614.9572 628.2214 686.4889 702.7275 756.3721 804.8695 818.2761 838.6237 848.1132 903.8252 945.3716 969.1174 982.6326 986.5550 1018.4407 1032.0986 1067.7043 1087.5644 1104.5079 1158.4652 1171.0277 1189.9919 1250.2966 1264.7856 1325.3115 1332.3209 1373.3674 1383.8757 1406.1017 1422.3276 1462.9874 1469.6132 1480.1231 1496.8056 1501.3894 1587.0041 1611.8140 1619.5372 1654.4089 2863.1695 2977.8865 3021.8038 3072.0110 3089.0237 3118.9501 3127.5654 3141.6079 3160.5828 3171.2013 3540.9140 3544.4161 3685.9425 4.0857 3.3271 3.3172 3.3885 3.2709 1.5993 2.1509 4.7579 2.1151 3.0486 1.4559 1.9408 1.8079 2.0234 2.6369 1.4964 3.5184 5.6077 3.0667 4.7728 2.2597 1.6514 1.1924 3.0580 1.5343 2.6207 1.4302 2.8925 1.3889 4.4056 1.3678 2.4652 2.0085 1.9321 1.6006 1.8105 1.8741 1.0521 1.1096 1.8208 1.2503 1.4701 1.2663 3.6496 1.3111 3.6127 2.1779 1.0508 1.9986 1.0754 2.8480 1.1108 5.9801 1.7198 3.2668 2.8892 1.0712 1.0357 1.0883 1.0997 1.0996 1.0865 1.0872 1.0937 1.0955 1.0989 1.0462 1.0749 1.1029 0.0039 0.0040 0.0130 0.0229 0.0476 0.0396 0.0731 0.2443 0.1239 0.2122 0.1291 0.1832 0.1958 0.2566 0.3914 0.2751 0.7223 1.2495 0.7131 1.3252 0.6575 0.5567 0.4551 1.2064 0.6358 1.1106 0.6884 1.5231 0.7685 2.5063 0.7844 1.5065 1.2605 1.2977 1.1155 1.3013 1.4818 0.8501 0.9258 1.6770 1.1784 1.5213 1.3244 4.0558 1.4794 4.2084 2.5959 1.3252 2.5432 1.3881 3.7595 1.4753 8.8739 2.6324 5.0484 4.6593 5.1740 5.4113 5.8552 6.1145 6.1820 6.2270 6.2660 6.3600 6.4478 6.5114 7.7288 7.9560 8.8281 0.5479 1.1769 2.6790 2.1164 1.3417 2.5995 3.9196 3.6647 3.5253 0.5113 78.2911 59.2660 113.8655 7.6478 10.1382 88.6168 6.5934 5.6594 41.7248 10.5875 54.5061 81.9821 1.2017 1.3716 0.8554 6.1120 7.3004 12.6575 0.6152 3.8132 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