Gaussian 09 GINC-KIMIK2035 CBGUSER 000241928 EM64L-G09RevD.01 18-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 204.14389999999992 0 1 AuxInfo=1/0/N:11,14,13,10,9,12,7,6,8,16,15,5,2,3,4,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,15.2,16.1/rA:28O1NNN2NC3C3C3C3C3CC3C3C3C3C3HHHHHHHHHHHH/rB:;;;;s2;s6;s2s3;s6;s7;s7;s8;s9;s10s13;s3s4s5;s1s4s12;s2;s9;s10;s3;s11;s11;s11;s12;s13;s14;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-14473.inp" -scrdir="/scratch/" chk=000241928.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 000241928 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 16 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 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 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 0 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 1 2 2 2 3 3 3 4 4 5 5 5 6 6 7 7 8 9 9 10 10 11 11 11 12 12 13 13 14 16 6 8 17 8 15 20 15 16 15 27 28 7 9 10 11 12 13 18 14 19 21 22 23 16 24 14 25 26 1.2081 1.437 1.4017 1.0214 1.4192 1.4401 1.0211 1.3063 1.4522 1.4216 1.0139 1.0236 1.416 1.4052 1.4024 1.4918 1.3688 1.3953 1.0904 1.3969 1.0906 1.1 1.0992 1.1011 1.461 1.0856 1.398 1.0896 1.0896 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 6 8 8 8 15 15 15 15 27 2 2 7 6 6 10 2 2 3 6 6 13 7 7 14 7 7 7 21 21 22 8 8 16 9 9 14 10 10 13 3 3 4 1 1 4 2 2 2 3 3 3 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 8 17 17 15 20 20 16 27 28 28 7 9 9 10 11 11 3 12 12 13 18 18 14 19 19 21 22 23 22 23 23 16 24 24 14 25 25 13 26 26 4 5 5 4 12 12 125.1536 116.9029 117.5193 117.0064 120.4548 120.9733 121.5027 115.9352 113.001 111.0456 118.9393 120.2729 120.7671 118.2618 121.4197 120.3177 117.9315 121.8465 120.1946 119.7318 120.235 120.0195 121.0035 119.4629 119.5332 111.4244 112.4839 111.9408 106.6918 107.4466 106.5138 122.3414 122.5601 115.0984 120.0747 119.8136 120.1086 120.1545 119.8389 120.0061 123.658 113.9744 122.3074 118.8712 125.9822 115.1392 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 8 17 17 6 6 17 17 15 15 20 20 8 8 20 20 16 16 15 15 27 27 28 28 2 2 9 9 2 2 7 7 6 6 11 11 6 6 6 10 10 10 2 2 3 3 6 6 18 18 7 7 19 19 8 8 24 24 9 9 25 25 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 12 12 12 12 13 13 13 13 6 6 6 6 8 8 8 8 8 8 8 8 15 15 15 15 15 15 16 16 15 15 15 15 7 7 7 7 9 9 9 9 10 10 10 10 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 14 14 14 14 7 9 7 9 3 12 3 12 2 12 2 12 4 5 4 5 3 5 1 12 3 4 3 4 10 11 10 11 13 18 13 18 14 19 14 19 21 22 23 21 22 23 16 24 16 24 14 25 14 25 13 26 13 26 1 4 1 4 10 26 10 26 135.5443 -46.0953 -52.1432 126.2172 -16.4114 165.4934 171.319 -6.7762 -175.0349 3.0931 -9.1633 168.9647 -3.7448 173.4858 -169.5386 7.6919 3.8549 -173.1509 177.8339 -3.0945 50.9192 -131.8082 -179.2693 -1.9967 178.7189 -0.9683 0.3669 -179.3203 -179.2106 -0.5565 -0.8805 177.7735 0.3453 -179.8521 -179.9639 -0.1614 73.9969 -166.2457 -46.3533 -105.6839 14.0735 133.9659 175.271 -4.8412 -2.782 177.1059 0.6809 -179.9593 -177.9761 1.3837 -0.5443 179.7202 179.6533 -0.0822 -178.4034 2.6013 1.701 -177.2943 0.0228 179.7578 -179.3351 0.3999 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 147 168 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 28 28 28 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= 7260 NPrTT= 37500 LenC2= 6601 LenP2D= 22134. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 184 RedAO= T EigKep= 6.41D-04 NBF= 184 NBsUse= 184 1.00D-06 EigRej= -1.00D+00 NBFU= 184 Using GEDIIS/GDIIS optimizer. local minimum Step number 10 out of a maximum of 147 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00269 0.00658 0.00979 0.01255 0.01375 0.01420 0.01524 0.01585 0.01699 0.01758 0.01797 0.01932 0.01961 0.02031 0.02085 0.02098 0.02122 0.02124 0.02128 0.02141 0.02863 0.03633 0.06018 0.07067 0.07238 0.14994 0.15775 0.15937 0.15982 0.15994 0.15998 0.15999 0.16004 0.16031 0.16077 0.16103 0.16160 0.21852 0.22099 0.22545 0.23459 0.23811 0.24177 0.24370 0.24688 0.24943 0.24998 0.26032 0.32924 0.33550 0.33636 0.33691 0.33817 0.34740 0.34851 0.34864 0.35040 0.35310 0.35607 0.36796 0.38698 0.39972 0.40949 0.41631 0.42098 0.42369 0.43843 0.44126 0.44182 0.44622 0.45388 0.45673 0.46059 0.47023 0.48586 0.51296 0.62285 0.87294 RFO step: Lambda=-1.76755253D-06. 1 2 3 0.00082306 0.00000180 0.00000000 0.00000408 0.00000392 0.00000392 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 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 2.39340 2.68952 2.64999 1.92752 2.65538 2.65926 1.93109 2.49574 2.71151 2.61597 1.92070 1.92230 2.70495 2.68806 2.67196 2.86837 2.60845 2.66664 2.06875 2.67235 2.07207 2.09697 2.08321 2.09165 2.78889 2.06469 2.66928 2.07036 2.06879 2.22767 2.04601 2.00675 2.07845 2.07712 2.12309 2.08993 2.15840 2.02508 2.09267 2.06688 2.11951 2.09633 2.06427 2.10503 2.11389 2.03735 2.16759 2.07601 2.09864 2.09234 2.09091 2.12627 2.06951 2.08736 1.95802 1.93523 1.94835 1.86310 1.87244 1.88251 2.11573 2.11063 2.05682 2.09799 2.08502 2.09985 2.08242 2.09789 2.10281 2.16865 2.02153 2.09292 2.10992 2.13767 2.03542 2.70209 -0.47240 -0.52369 2.58499 -0.51561 2.69882 2.70856 -0.36018 -3.09565 -0.02290 -0.05448 3.01826 0.04025 -3.11535 -2.99817 0.12942 -0.00035 -3.12740 3.10911 -0.05158 0.14959 -3.00535 -3.11968 0.00856 3.12396 -0.01493 0.01482 -3.12407 -3.13905 -0.05219 -0.03091 3.05595 0.01107 -3.14100 -3.13324 -0.00213 1.17411 -3.02775 -0.92826 -1.96471 0.11662 2.21611 3.03680 -0.10343 -0.03044 3.11252 0.02109 3.13536 -3.06582 0.04845 -0.02089 3.13279 3.13128 0.00178 -3.09341 0.06761 0.04686 -3.07531 0.00454 3.13401 -3.10950 0.01997 0.00086 0.00002 -0.00010 0.00003 0.00000 -0.00013 0.00002 0.00034 -0.00017 -0.00004 0.00001 0.00000 -0.00007 0.00001 -0.00003 0.00002 0.00009 -0.00003 -0.00001 -0.00004 0.00000 -0.00001 -0.00002 -0.00003 -0.00023 -0.00001 -0.00003 -0.00001 -0.00001 0.00007 -0.00002 -0.00004 0.00001 0.00004 -0.00004 -0.00011 0.00004 -0.00005 0.00001 -0.00003 0.00003 0.00000 0.00000 -0.00001 0.00001 0.00006 -0.00004 -0.00002 0.00000 -0.00001 0.00001 0.00001 0.00000 -0.00001 -0.00002 -0.00003 -0.00004 0.00002 0.00002 0.00005 -0.00001 -0.00004 0.00005 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00004 -0.00003 -0.00006 -0.00008 0.00014 0.00000 -0.00001 -0.00002 -0.00003 0.00001 0.00000 0.00002 0.00002 0.00000 0.00000 0.00003 0.00003 -0.00003 0.00008 -0.00007 0.00004 0.00006 -0.00006 0.00004 -0.00006 -0.00007 0.00004 -0.00003 0.00007 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00002 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00002 0.00002 0.00000 0.00000 -0.00001 -0.00001 -0.00007 0.00003 -0.00006 0.00004 0.00000 0.00000 0.00000 0.00000 0.00048 0.00001 -0.00015 0.00001 -0.00022 -0.00003 -0.00002 0.00009 0.00003 0.00010 -0.00006 -0.00001 0.00005 0.00003 0.00003 0.00017 0.00025 0.00000 0.00004 -0.00001 0.00002 0.00004 -0.00005 -0.00005 -0.00022 0.00002 0.00007 0.00000 0.00002 -0.00018 0.00016 -0.00006 0.00023 0.00007 -0.00021 -0.00030 -0.00030 -0.00010 0.00001 0.00020 -0.00027 0.00009 -0.00009 0.00004 0.00005 0.00011 0.00010 -0.00020 -0.00001 -0.00016 0.00018 0.00002 -0.00003 0.00001 -0.00003 -0.00010 -0.00026 0.00002 -0.00004 0.00046 -0.00005 -0.00029 0.00035 -0.00007 0.00003 0.00003 0.00006 -0.00005 -0.00001 0.00001 0.00025 -0.00026 -0.00012 -0.00015 0.00026 0.00031 0.00068 -0.00044 -0.00007 0.00136 0.00126 0.00209 0.00199 -0.00060 -0.00050 0.00031 0.00042 0.00029 0.00093 -0.00067 -0.00004 0.00028 -0.00038 0.00025 -0.00061 0.00201 0.00262 -0.00092 -0.00031 0.00019 0.00007 -0.00017 -0.00029 -0.00043 -0.00023 -0.00005 0.00015 0.00023 -0.00002 0.00035 0.00010 0.00052 0.00045 0.00078 0.00039 0.00032 0.00066 0.00027 0.00041 0.00016 0.00030 0.00021 0.00006 0.00002 -0.00012 -0.00007 -0.00022 0.00018 0.00004 -0.00047 0.00041 -0.00061 0.00027 -0.00015 -0.00001 0.00000 0.00014 0.00084 0.00009 -0.00019 0.00008 0.00005 -0.00052 0.00006 0.00060 -0.00045 -0.00028 0.00003 -0.00005 -0.00019 0.00005 -0.00008 0.00005 0.00015 -0.00004 -0.00002 -0.00007 -0.00001 -0.00004 -0.00006 -0.00008 -0.00064 -0.00002 -0.00009 -0.00002 -0.00002 0.00025 -0.00014 -0.00028 0.00004 0.00027 -0.00008 -0.00029 0.00049 -0.00035 0.00038 -0.00027 0.00028 -0.00002 0.00002 -0.00010 0.00008 0.00015 -0.00014 -0.00003 0.00001 0.00000 -0.00006 0.00002 0.00001 -0.00003 -0.00010 -0.00014 -0.00029 0.00014 0.00006 0.00038 -0.00012 -0.00021 0.00034 -0.00003 0.00007 -0.00004 0.00000 -0.00001 0.00000 0.00002 0.00004 -0.00003 -0.00014 -0.00030 0.00044 -0.00019 -0.00036 -0.00283 -0.00300 -0.00211 -0.00193 0.00047 0.00065 0.00059 0.00041 0.00317 0.00300 -0.00104 0.00101 -0.00372 -0.00167 0.00065 -0.00147 0.00078 0.00026 -0.00436 -0.00241 0.00040 0.00235 0.00018 -0.00002 0.00034 0.00014 0.00006 -0.00112 -0.00012 -0.00129 -0.00022 0.00018 -0.00001 0.00038 -0.00146 -0.00146 -0.00126 -0.00167 -0.00167 -0.00147 0.00032 -0.00022 0.00050 -0.00005 -0.00024 -0.00011 0.00093 0.00107 -0.00014 0.00002 -0.00054 -0.00038 -0.00136 -0.00084 -0.00083 -0.00031 0.00037 0.00021 0.00023 0.00007 0.00132 0.00010 -0.00034 0.00009 -0.00017 -0.00055 0.00004 0.00069 -0.00042 -0.00018 -0.00003 -0.00006 -0.00014 0.00008 -0.00005 0.00022 0.00040 -0.00004 0.00002 -0.00008 0.00001 0.00000 -0.00012 -0.00013 -0.00086 0.00000 -0.00001 -0.00002 0.00000 0.00008 0.00002 -0.00033 0.00027 0.00034 -0.00030 -0.00058 0.00022 -0.00043 0.00041 -0.00007 0.00001 0.00007 -0.00007 -0.00006 0.00014 0.00027 -0.00004 -0.00023 -0.00001 -0.00016 0.00012 0.00004 -0.00002 -0.00002 -0.00014 -0.00025 -0.00055 0.00015 0.00002 0.00084 -0.00017 -0.00051 0.00068 -0.00009 0.00010 0.00000 0.00006 -0.00006 -0.00001 0.00003 0.00029 -0.00029 -0.00027 -0.00045 0.00070 0.00012 0.00032 -0.00327 -0.00307 -0.00075 -0.00067 0.00256 0.00264 -0.00002 -0.00009 0.00349 0.00342 -0.00074 0.00193 -0.00438 -0.00171 0.00093 -0.00185 0.00103 -0.00035 -0.00235 0.00021 -0.00052 0.00204 0.00037 0.00005 0.00017 -0.00015 -0.00037 -0.00135 -0.00016 -0.00115 0.00001 0.00016 0.00034 0.00049 -0.00095 -0.00101 -0.00048 -0.00128 -0.00134 -0.00082 0.00059 0.00018 0.00065 0.00025 -0.00004 -0.00005 0.00095 0.00095 -0.00021 -0.00020 -0.00036 -0.00034 -0.00183 -0.00043 -0.00144 -0.00004 0.00022 0.00020 0.00023 0.00021 2.39472 2.68962 2.64965 1.92760 2.65520 2.65872 1.93114 2.49644 2.71109 2.61579 1.92066 1.92223 2.70481 2.68814 2.67191 2.86859 2.60885 2.66659 2.06877 2.67227 2.07208 2.09697 2.08309 2.09152 2.78804 2.06470 2.66927 2.07034 2.06879 2.22775 2.04603 2.00642 2.07871 2.07746 2.12280 2.08935 2.15862 2.02465 2.09308 2.06681 2.11952 2.09639 2.06419 2.10497 2.11402 2.03762 2.16754 2.07578 2.09863 2.09218 2.09103 2.12631 2.06949 2.08734 1.95788 1.93498 1.94780 1.86325 1.87246 1.88335 2.11556 2.11012 2.05751 2.09790 2.08512 2.09985 2.08248 2.09783 2.10280 2.16869 2.02182 2.09263 2.10965 2.13722 2.03612 2.70221 -0.47208 -0.52697 2.58193 -0.51637 2.69815 2.71113 -0.35754 -3.09567 -0.02299 -0.05099 3.02168 0.03951 -3.11342 -3.00256 0.12771 0.00059 -3.12925 3.11014 -0.05193 0.14725 -3.00515 -3.12020 0.01059 3.12434 -0.01488 0.01500 -3.12422 -3.13942 -0.05354 -0.03108 3.05481 0.01108 -3.14084 -3.13290 -0.00164 1.17316 -3.02876 -0.92875 -1.96598 0.11528 2.21529 3.03739 -0.10324 -0.02979 3.11276 0.02105 3.13532 -3.06487 0.04940 -0.02110 3.13259 3.13093 0.00143 -3.09524 0.06717 0.04542 -3.07535 0.00476 3.13422 -3.10928 0.02018 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000861 0.000090 0.003973 0.000823 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.973864e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 1 2 2 2 3 3 3 4 4 5 5 5 6 6 7 7 8 9 9 10 10 11 11 11 12 12 13 13 14 16 6 8 17 8 15 20 15 16 15 27 28 7 9 10 11 12 13 18 14 19 21 22 23 16 24 14 25 26 1.2665 1.4232 1.4023 1.02 1.4052 1.4072 1.0219 1.3207 1.4349 1.3843 1.0164 1.0172 1.4314 1.4225 1.4139 1.5179 1.3803 1.4111 1.0947 1.4141 1.0965 1.1097 1.1024 1.1069 1.4758 1.0926 1.4125 1.0956 1.0948 -DE/DX = 0.0009|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0003|-DE/DX = -0.0002|-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 = 0.0001|-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 = -0.0002|-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 6 6 8 8 8 15 15 15 15 27 2 2 7 6 6 10 2 2 3 6 6 13 7 7 14 7 7 7 21 21 22 8 8 16 9 9 14 10 10 13 3 3 4 1 1 4 2 2 2 3 3 3 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 8 17 17 15 20 20 16 27 28 28 7 9 9 10 11 11 3 12 12 13 18 18 14 19 19 21 22 23 22 23 23 16 24 24 14 25 25 13 26 26 4 5 5 4 12 12 127.6363 117.2277 114.9782 119.0861 119.0102 121.6442 119.7444 123.6674 116.0283 119.9012 118.4235 121.439 120.1107 118.2737 120.6092 121.1169 116.7316 124.1935 118.9466 120.2431 119.8825 119.8003 121.8263 118.5742 119.5968 112.1863 110.8803 111.6324 106.7476 107.2831 107.86 121.2223 120.9303 117.8474 120.206 119.4628 120.3126 119.3138 120.2003 120.4822 124.2546 115.825 119.9157 120.8895 122.4798 116.6212 -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 = -0.0001|-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 = 0.0001|-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 = 0.0001|-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 = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001 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 8 8 17 17 6 6 17 17 15 15 20 20 8 8 20 20 16 16 15 15 27 27 28 28 2 2 9 9 2 2 7 7 6 6 11 11 6 6 6 10 10 10 2 2 3 3 6 6 18 18 7 7 19 19 8 8 24 24 9 9 25 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 12 12 12 12 13 13 13 6 6 6 6 8 8 8 8 8 8 8 8 15 15 15 15 15 15 16 16 15 15 15 15 7 7 7 7 9 9 9 9 10 10 10 10 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 14 14 14 7 9 7 9 3 12 3 12 2 12 2 12 4 5 4 5 3 5 1 12 3 4 3 4 10 11 10 11 13 18 13 18 14 19 14 19 21 22 23 21 22 23 16 24 16 24 14 25 14 25 13 26 13 26 1 4 1 4 10 26 10 154.8186 -27.0667 -30.0055 148.1093 -29.5426 154.6311 155.1893 -20.6371 -177.3676 -1.3123 -3.1216 172.9337 2.306 -178.4963 -171.7826 7.4151 -0.0199 -179.1867 178.1389 -2.9552 8.571 -172.1941 -178.7447 0.4902 178.9899 -0.8553 0.8493 -178.9959 -179.8545 -2.9901 -1.7711 175.0933 0.6341 -179.9662 -179.5216 -0.1218 67.2714 -173.4775 -53.1856 -112.5693 6.6818 126.9737 173.9959 -5.9258 -1.7442 178.334 1.2082 179.6431 -175.6587 2.7761 -1.1969 179.4956 179.4094 0.1019 -177.2394 3.8735 2.6846 -176.2024 0.2601 179.5656 -178.1614 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 204.14389999999992 AuxInfo=1/0/N:11,14,13,10,9,12,7,6,8,16,15,5,2,3,4,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,15.2,16.1/rA:28O1NNN2NC3C3C3C3C3CC3C3C3C3C3HHHHHHHHHHHH/rB:;;;;s2;s6;s2s3;s6;s7;s7;s8;s9;s10s13;s3s4s5;s1s4s12;s2;s9;s10;s3;s11;s11;s11;s12;s13;s14;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.797468 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6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 26 H 1S 2S 27 H 1S 2S 28 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 1 O 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 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 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 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|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S 1.13243 0.85925 0.97281 0.82505 1.14681 1.22155 1.04695 0.26444 0.36327 0.36288 1.15902 0.83125 0.80718 0.76405 0.93949 0.98727 1.21309 0.10873 0.19739 0.48477 1.15910 0.83119 0.82062 0.74981 0.97724 1.00237 1.14230 0.17325 0.21158 0.40329 1.15971 0.83038 0.88340 0.71219 1.08478 0.95449 0.91025 0.19445 0.03168 0.27007 1.15925 0.83113 0.83506 0.76445 1.03130 0.93535 1.13891 0.25618 0.17837 0.46984 1.17435 0.81399 0.75561 0.37338 0.83505 0.88134 0.86948 -0.03113 0.05320 0.07113 1.17436 0.81391 0.75710 0.37205 0.91121 0.87768 0.81127 -0.11572 0.01959 0.05898 1.17442 0.81419 0.77489 0.17777 0.89443 0.82826 0.82014 -0.07351 -0.04345 0.15211 1.17434 0.81403 0.75191 0.51881 0.92970 0.88588 0.82326 0.15556 0.12745 0.20591 1.17437 0.81402 0.75438 0.53543 0.91473 0.88248 0.82914 0.14856 0.11829 0.21998 1.17415 0.81430 0.72280 0.72266 0.94589 0.89386 0.91305 0.26767 0.17197 0.20839 1.17418 0.81420 0.73613 0.52902 0.88711 0.92204 0.87929 0.03962 0.25579 0.27455 1.17438 0.81412 0.75463 0.52235 0.90075 0.89537 0.82760 -0.02245 0.17892 0.18649 1.17438 0.81413 0.75534 0.51716 0.92180 0.88311 0.81906 0.12142 0.09474 0.13723 1.17447 0.81441 0.78270 0.22339 0.84405 0.86098 0.80707 0.21156 0.02693 0.15463 1.17448 0.81409 0.79274 0.24856 0.91455 0.83656 0.77329 0.13375 0.11237 0.16845 0.49165 0.18727 0.51614 0.20590 0.51844 0.23870 0.48675 0.17468 0.51080 0.25399 0.51195 0.24909 0.50792 0.24275 0.51149 0.24245 0.51802 0.24424 0.51810 0.24582 0.50192 0.20472 0.48903 0.17800 -8.8315 2.9229 -0.4695 9.3145 -123.4821 -77.1124 -95.3890 15.0431 -0.2274 1.2548 -24.8209 21.5487 3.2722 15.0431 -0.2274 1.2548 -207.3996 33.1912 19.2595 3.3189 66.3852 -23.7360 4.2756 -1.3292 5.9142 -12.9593 -4929.1301 -900.5274 -416.2795 239.2834 39.7774 134.5767 -31.9580 66.9834 18.6476 -849.5456 -786.6619 -236.2137 27.4171 -30.2323 10.7741 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 204.14389999999992 AuxInfo=1/0/N:11,14,13,10,9,12,7,6,8,16,15,5,2,3,4,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,15.2,16.1/rA:28O1NNN2NC3C3C3C3C3CC3C3C3C3C3HHHHHHHHHHHH/rB:;;;;s2;s6;s2s3;s6;s7;s7;s8;s9;s10s13;s3s4s5;s1s4s12;s2;s9;s10;s3;s11;s11;s11;s12;s13;s14;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.858649 0.000000 4.092023 2.390329 0.000000 2.351366 4.234444 2.411782 0.000000 4.692239 4.754310 2.365123 2.341822 0.000000 6.140122 1.423233 2.968885 5.193128 5.150425 0.000000 7.307070 2.452318 4.224214 6.469877 6.352582 1.431400 0.000000 3.646859 1.402317 1.405164 2.837344 3.657022 2.535660 3.756981 0.000000 6.514712 2.482117 3.044708 5.255901 4.826223 1.422462 2.472899 3.071693 0.000000 8.562647 3.735600 5.187183 7.537828 7.091657 2.442441 1.413938 4.948789 2.814868 0.000000 7.428341 2.882292 4.916121 6.931097 7.121864 2.562310 1.517875 4.203408 3.866437 2.553703 0.000000 2.406166 2.459158 2.399441 2.476823 4.139841 3.766211 4.910878 1.380334 4.312635 6.174185 5.116359 0.000000 7.910410 3.766963 4.298568 6.541339 5.781478 2.456964 2.851614 4.465645 1.411123 2.439460 4.369486 5.723355 0.000000 8.840859 4.261381 5.231675 7.582716 6.855629 2.838360 2.471416 5.249393 2.447885 1.414144 3.862981 6.529077 1.412524 0.000000 3.535098 3.681929 1.407221 1.320691 1.384312 4.364332 5.630682 2.424306 4.289581 6.569534 6.266040 2.757550 5.480682 6.519566 0.000000 1.266533 3.801962 2.825870 1.434872 3.660007 5.012310 6.226384 2.489032 5.338415 7.436865 6.480711 1.475817 6.725130 7.665271 2.383997 0.000000 4.965523 1.019997 3.257768 4.787338 5.603659 2.096274 2.653507 2.053020 3.330369 4.035744 2.565015 2.643538 4.515410 4.802903 4.440764 4.086569 0.000000 5.898613 2.723741 2.633712 4.564478 4.190284 2.184843 3.462765 2.819069 1.094738 3.907798 4.743608 3.913192 2.173751 3.436862 3.658737 4.741417 3.645633 0.000000 9.467787 4.612920 6.171633 8.515011 8.071254 3.433640 2.164392 5.886479 3.911340 1.096492 2.743523 7.072011 3.432550 2.175720 7.558009 8.369453 4.753136 5.004001 0.000000 5.106872 2.557468 1.021891 3.323666 2.577531 2.653745 3.780110 2.100356 2.587473 4.559592 4.633213 3.316478 3.649019 4.518749 2.129186 3.842144 3.510615 2.407105 5.531625 0.000000 7.224798 2.970818 5.264128 7.065026 7.578976 2.949838 2.192578 4.292546 4.271565 3.254531 1.109671 4.968488 4.896900 4.495675 6.572927 6.403739 2.336854 5.035897 3.447354 5.171160 0.000000 8.505370 3.966892 5.904293 7.974099 8.029036 3.473839 2.170708 5.280364 4.642090 2.650844 1.102386 6.210885 4.871541 4.062152 7.257295 7.561092 3.658991 5.610864 2.379160 5.519173 1.775280 0.000000 6.935978 2.788489 4.542422 6.422922 6.652074 2.846925 2.183527 3.893123 4.207164 3.328624 1.106855 4.748248 4.888626 4.543138 5.800220 6.005965 2.466220 4.967499 3.577974 4.309586 1.785023 1.785728 0.000000 2.668703 2.741195 3.401343 3.458917 5.231577 4.096222 5.078585 2.156252 4.808420 6.394044 5.075175 1.092588 6.193484 6.881995 3.848944 2.208666 2.532831 4.515984 7.216533 4.238656 4.696354 6.154919 4.786843 0.000000 8.386201 4.649501 4.801450 6.888402 5.928323 3.445917 3.947040 5.144771 2.170809 3.436624 5.464887 6.350358 1.095587 2.181210 5.808200 7.208848 5.457475 2.494487 4.343280 4.159858 5.968467 5.948232 5.966261 6.884927 0.000000 9.904909 5.356056 6.233251 8.580022 7.696859 3.933091 3.458092 6.326408 3.442246 2.180781 4.733816 7.610790 2.182332 1.094756 7.476029 8.721548 5.879193 4.343860 2.506395 5.467974 5.377359 4.739130 5.452740 7.967250 2.520895 0.000000 5.607765 4.868670 2.599732 3.276912 1.016390 4.983335 6.102291 3.997119 4.499691 6.664147 7.002616 4.745904 5.254522 6.304631 2.123527 4.501500 5.796637 3.956103 7.626542 2.406006 7.573180 7.831560 6.599689 5.825040 5.321381 7.060087 0.000000 4.761424 5.655189 3.275180 2.500030 1.017236 6.135407 7.353095 4.461685 5.800721 8.108297 8.080057 4.711049 6.748928 7.853677 2.046202 3.930649 6.456320 5.098924 9.087891 3.585567 8.503866 8.998500 7.568094 5.783173 6.830875 8.677901 1.760294 0.000000 1.0664071 0.2843229 0.2421452 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= 181 181 181 181 181 MxSgAt= 28 MxSgA2= 28. 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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= 7260 NPrTT= 37500 LenC2= 6582 LenP2D= 22045. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 184 RedAO= T EigKep= 6.80D-04 NBF= 184 NBsUse= 184 1.00D-06 EigRej= -1.00D+00 NBFU= 184 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= 180 180 180 180 180 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 0 1 -719.300578824660 -718.467392904554 0.833185920106 -719.285245083720 -0.817852179166 -719.664082242549 -0.378837158829 -719.670483316406 -0.006401073857 -719.675598428469 -0.005115112063 -719.676488559436 -0.000890130967 -719.676748753383 -0.000260193947 -719.676992163643 -0.000243410260 -719.677033288784 -0.000041125141 -719.677050615817 -0.000017327033 -719.677106086426 -0.000055470610 -719.677106190855 -0.000000104429 -719.677106462923 -0.000000272068 -719.677106551126 -0.000000088203 -719.677106558081 -0.000000006954 -719.677106558690 -0.000000000609 -719.677106558726 -0.000000000036 -719.677106558712 0.000000000013 -719.677106559 19 7.166679792690e+02 -3.728754690183e+03 1.266337430933e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=148136812. IVT= 122382 IEndB= 122382 NGot= 939524096 MDV= 794553005 LenX= 794553005 LenY= 794518708 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= 17020 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -3.47457538e+00 1.14996915e+00 -1.84706664e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 8 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 0.066721914 -0.046453611 0.016730499 -0.004395145 0.009847592 -0.001153760 0.016274476 -0.009508659 0.000315555 0.002787445 0.007049740 -0.005739195 0.006034325 -0.009627616 0.010987136 0.010919859 -0.009224283 -0.001397093 -0.001863129 0.000187352 -0.001087000 -0.014604264 0.009067029 -0.000413105 0.006645689 0.003504803 0.003922053 -0.005512227 -0.001671912 -0.002100842 0.002378185 -0.009284582 -0.008793140 0.014576850 -0.005183228 0.002478901 -0.000622260 0.010520948 0.005074601 -0.011194516 0.007067919 0.000371906 -0.016153645 0.001852971 -0.002519461 -0.059521829 0.047480803 -0.017066670 0.004171467 0.000440633 -0.002777950 0.002823151 -0.000395834 0.001534753 -0.002291054 -0.001724484 -0.002377661 -0.000528791 -0.000387731 -0.000945624 0.000816917 -0.005477860 0.002192997 -0.003548929 0.001357545 0.000234883 0.003870238 -0.000628604 0.000280222 -0.005086651 -0.004901768 0.001510542 -0.000208741 0.003175814 0.002370399 -0.003313030 0.002209923 0.000156900 -0.011315296 0.006389290 0.000520961 0.002138990 -0.005682190 -0.002310805 0.066721914 0.013722028 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -719.690429949726 -719.690453064066 -0.000023114340 -719.690450246464 0.000002817603 -719.690453540439 -0.000003293976 -719.690453580879 -0.000000040440 -719.690453601910 -0.000000021031 -719.690453602444 -0.000000000533 -719.690453602523 -0.000000000080 -719.690453602542 -0.000000000019 -719.690453602534 0.000000000008 -719.690453603 10 7.162352643801e+02 -3.716383999931e+03 1.260340384168e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=148136812. IVT= 122382 IEndB= 122382 NGot= 939524096 MDV= 794553005 LenX= 794553005 LenY= 794518708 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= 17020 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.702757 -14.066464 -14.054189 -14.032985 -13.975755 -10.028493 -10.009444 -9.976415 -9.972357 -9.936439 -9.924850 -9.924495 -9.922599 -9.918889 -9.916338 -9.899979 -0.950550 -0.908422 -0.895295 -0.842591 -0.805079 -0.791367 -0.724657 -0.714757 -0.678378 -0.641726 -0.619414 -0.594515 -0.568681 -0.556280 -0.538568 -0.513833 -0.501848 -0.474013 -0.461268 -0.454351 -0.435622 -0.425770 -0.416516 -0.401033 -0.397642 -0.385177 -0.381764 -0.365473 -0.354548 -0.330424 -0.327621 -0.322575 -0.319826 -0.318750 -0.278749 -0.240394 -0.227002 -0.212778 -0.203705 -0.186557 -0.171338 -0.063630 -0.055391 -0.030783 -0.025916 0.024390 0.034960 0.067693 0.074604 0.081256 0.091769 0.094382 0.099268 0.115566 0.120694 0.125614 0.128475 0.137952 0.148778 0.151519 0.159062 0.162574 0.179663 0.194037 0.207933 0.213499 0.225237 0.233114 0.240193 0.253373 0.258205 0.263612 0.268916 0.277706 0.282178 0.298181 0.305899 0.316033 0.318969 0.327557 0.339096 0.344381 0.350133 0.357979 0.364681 0.370414 0.374133 0.379507 0.380274 0.387383 0.395841 0.406091 0.409957 0.418309 0.426066 0.431069 0.432747 0.448491 0.464605 0.487005 0.505357 0.508861 0.517565 0.538630 0.549355 0.560328 0.570981 0.606311 0.609618 0.611110 0.614969 0.632761 0.673562 0.687327 0.701054 0.708688 0.722923 0.748814 0.776199 0.790274 0.799058 0.813563 0.835818 0.849437 0.880941 0.888857 0.910549 0.914466 0.928957 0.941842 0.958912 0.974272 0.994669 1.010433 1.026385 1.054048 1.070047 1.076214 1.107866 1.122330 1.133916 1.185163 1.200089 1.274357 1.287631 1.305669 1.322938 1.406215 1.428362 1.455538 1.517180 1.739865 22.278944 22.354534 22.419093 22.511087 22.527189 22.562365 22.608451 22.639998 22.662500 22.698039 22.763979 31.425110 31.469964 31.526006 31.544041 41.599296 29.117545 22.044276 22.045218 22.046322 22.045304 15.959386 15.958055 15.958168 15.956410 15.955378 15.954788 15.955770 15.955067 15.955993 15.955962 15.953452 1.855283 2.386925 2.043167 1.992055 2.088838 1.579483 1.589297 1.640815 1.732489 1.512793 1.624032 1.763724 1.575254 1.480400 1.479648 1.480388 1.446731 1.687357 1.499269 1.463719 1.549791 1.354796 1.224894 1.305803 0.995632 1.269742 1.359771 1.164481 1.238517 1.373426 1.280506 1.616809 2.026669 1.576209 1.422342 1.173469 1.556390 1.947450 1.861267 1.707167 2.373738 1.562026 1.426365 2.047019 1.798077 1.302375 1.346495 1.558244 1.623171 1.463172 1.727180 1.511108 1.373767 1.200494 1.542707 1.152779 1.403473 1.094242 1.723750 1.392221 1.853494 1.313578 2.140118 1.257699 1.703393 1.315364 1.531330 1.195121 1.838239 1.398917 1.459109 1.211451 1.756774 1.353962 1.478528 1.354859 1.390075 1.872759 1.426618 1.523496 1.607835 1.991318 1.576690 2.167727 1.828697 1.744441 2.179559 1.888479 1.565308 1.991892 1.773473 1.715084 2.087533 1.948255 2.247143 2.499210 2.510616 2.160378 1.829979 2.041117 2.380328 2.036595 2.291786 2.533869 2.387984 3.086675 2.269462 2.384730 2.789628 2.421986 2.327152 2.066926 2.263152 2.802543 2.383159 2.207438 2.324071 2.643354 2.398205 2.569118 2.658566 2.735255 2.845412 2.824769 2.829078 2.820674 2.843739 3.073979 2.873823 2.927594 2.837502 2.949366 2.977466 2.808576 2.754294 2.675454 2.654996 2.685767 2.504596 2.748594 2.648090 2.990946 2.573002 2.782378 3.076669 3.067925 2.748813 3.840930 3.726666 3.132553 3.986826 5.187664 57.408480 57.403761 57.399578 57.399538 57.407391 57.405870 57.397791 57.394878 57.391155 57.396534 57.382438 80.072704 80.074336 80.070991 80.071952 105.843396 7.162352643801D+02 PT1858.600S 2018-01-18T22:25:32.000+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 26 27 28 O N N N N C C C C C C C C C C C H H H H H H H H H H H H -0.195416 -0.492237 -0.470760 -0.031403 -0.599846 0.203601 0.319572 0.480745 -0.386835 -0.391374 -0.834735 -0.511929 -0.232145 -0.238371 0.099807 0.031176 0.321075 0.277953 0.242865 0.338565 0.235209 0.238962 0.249329 0.246053 0.237737 0.236081 0.293359 0.332964 0.00000 -10.02849 -10.00944 -9.97642 -9.97236 -9.93644 -9.92485 -9.92450 -9.92260 -9.91889 -9.91634 -9.89998 -0.95055 -0.90842 -0.89529 -0.84259 -0.80508 -0.79137 -0.72466 -0.71476 -0.67838 -0.64173 -0.61941 -0.59452 -0.56868 -0.55628 -0.53857 -0.51383 -0.50185 -0.47401 -0.46127 -0.45435 -0.43562 -0.42577 -0.41652 -0.40103 -0.39764 -0.38518 -0.38176 -0.36547 -0.35455 -0.33042 -0.32762 -0.32258 -0.31983 -0.31875 -0.27875 -0.24039 -0.22700 -0.21278 -0.20371 -0.18656 -0.17134 -0.06363 -0.05539 -0.03078 -0.02592 0.02439 0.03496 0.06769 0.07460 0.08126 0.09177 0.09438 0.09927 0.11557 0.12069 0.12561 0.12847 0.13795 0.14878 0.15152 0.15906 0.16257 0.17966 0.19404 0.20793 0.21350 0.22524 0.23311 0.24019 0.25337 0.25820 0.26361 0.26892 0.27771 0.28218 0.29818 0.30590 0.31603 0.31897 0.32756 0.33910 0.34438 0.35013 0.35798 0.36468 0.37041 0.37413 0.37951 0.38027 0.38738 0.39584 0.40609 0.40996 0.41831 0.42607 0.43107 0.43275 0.44849 0.46461 0.48701 0.50536 0.50886 0.51756 0.53863 0.54935 0.56033 0.57098 0.60631 0.60962 0.61111 0.61497 0.63276 0.67356 0.68733 0.70105 0.70869 0.72292 0.74881 0.77620 0.79027 0.79906 0.81356 0.83582 0.84944 0.88094 0.88886 0.91055 0.91447 0.92896 0.94184 0.95891 0.97427 0.99467 1.01043 1.02638 1.05405 1.07005 1.07621 1.10787 1.12233 1.13392 1.18516 1.20009 1.27436 1.28763 1.30567 1.32294 1.40622 1.42836 1.45554 1.51718 1.73987 22.27894 22.35453 22.41909 22.51109 22.52719 22.56237 22.60845 22.64000 22.66250 22.69804 22.76398 31.42511 31.46996 31.52601 31.54404 41.59930 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 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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 -18.70276 -14.06646 -14.05419 -14.03298 -13.97575 -10.02849 -10.00944 -9.97642 -9.97236 -9.93644 -9.92485 -9.92450 -9.92260 -9.91889 -9.91634 -9.89998 -0.95055 -0.90842 -0.89529 -0.84259 -0.80508 -0.79137 -0.72466 -0.71476 -0.67838 -0.64173 -0.61941 -0.59452 -0.56868 -0.55628 -0.53857 -0.51383 -0.50185 -0.47401 -0.46127 -0.45435 -0.43562 -0.42577 -0.41652 -0.40103 -0.39764 -0.38518 -0.38176 -0.36547 -0.35455 -0.33042 -0.32762 -0.32258 -0.31983 -0.31875 -0.27875 -0.24039 -0.22700 -0.21278 -0.20371 -0.18656 -0.17134 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2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 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 1 O 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 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 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 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|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S 1.13253 0.85917 0.97492 0.85515 1.13999 1.20396 1.02709 0.30462 0.37621 0.37448 1.15902 0.83125 0.80872 0.76020 0.94319 0.98557 1.21571 0.10099 0.19251 0.49603 1.15905 0.83122 0.82084 0.72976 0.98479 1.01369 1.14768 0.16746 0.19455 0.41542 1.15969 0.83041 0.88178 0.71544 1.07262 0.95418 0.92501 0.19812 0.02700 0.27505 1.15905 0.83139 0.81792 0.73002 0.99714 0.96656 1.19577 0.20945 0.20482 0.51726 1.17438 0.81401 0.75838 0.37287 0.83915 0.88448 0.84850 -0.06474 0.01845 0.09665 1.17437 0.81396 0.75196 0.39999 0.90704 0.87361 0.80569 -0.11982 -0.00184 0.11379 1.17439 0.81422 0.77254 0.18046 0.88632 0.83207 0.83257 -0.07202 -0.04372 0.15428 1.17433 0.81409 0.74787 0.53099 0.93398 0.88171 0.81583 0.16612 0.12375 0.21604 1.17441 0.81405 0.75449 0.54470 0.91937 0.88431 0.80374 0.14124 0.11836 0.22325 1.17418 0.81431 0.72110 0.73802 0.94086 0.88261 0.91004 0.28506 0.16360 0.20335 1.17425 0.81418 0.73903 0.55207 0.88327 0.92066 0.85590 0.04139 0.25521 0.25794 1.17442 0.81414 0.75486 0.53476 0.90226 0.89654 0.80435 -0.03304 0.17151 0.20876 1.17440 0.81418 0.75336 0.52546 0.92380 0.88163 0.80485 0.10829 0.08450 0.17907 1.17443 0.81444 0.78387 0.16475 0.85554 0.86178 0.81596 0.21382 0.00819 0.15504 1.17454 0.81414 0.79049 0.27828 0.89411 0.83645 0.76041 0.13589 0.10016 0.17990 0.49323 0.17646 0.51494 0.20786 0.51612 0.24970 0.48822 0.17783 0.50766 0.26341 0.51019 0.24810 0.50660 0.25107 0.50809 0.24295 0.51549 0.25258 0.51525 0.25185 0.49329 0.19721 0.48344 0.16214 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 O N N N N C C C C C C C C C C C H H H H H H H H H H H H -0.248122 -0.493186 -0.464457 -0.039290 -0.629360 0.257881 0.281255 0.468887 -0.404719 -0.377925 -0.833136 -0.493884 -0.228542 -0.249543 0.152186 0.035625 0.330302 0.277200 0.234184 0.333943 0.228933 0.241708 0.242337 0.248964 0.231933 0.232904 0.309502 0.354420 0.00000 -3.52693677e+00 1.38327544e+00 -9.22245846e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -8.9646 3.5159 -2.3441 9.9106 -127.8845 -76.3372 -95.2686 17.3063 -3.7594 0.0439 -28.0544 23.4929 4.5615 17.3063 -3.7594 0.0439 -230.2010 34.7266 9.8954 -0.3226 67.0033 -31.2486 6.0529 4.9711 -8.0320 -15.0300 -5127.6508 -954.9749 -338.8237 264.2678 -59.7137 114.8871 -61.1791 16.8247 -13.5585 -892.7610 -827.3101 -224.8916 38.8345 -54.4280 7.0918 0 -719.6904536 4.896E-9 1.996E-4 -20.8577383,17.4663903,3.391348,12.8667989,-2.7950266,0.0326188 C01 [X(C11H12N4O1)] -3.5269368 1.3832754 -0.9222458 @ 0.000688271 -0.000448020 0.000276653 0.000109035 0.000066957 -0.000064885 0.000151400 -0.000020111 0.000056241 0.000390445 -0.000242179 0.000311391 -0.000026645 0.000029404 0.000180357 -0.000076839 -0.000026136 -0.000023705 0.000035720 0.000050280 0.000033849 -0.000195101 0.000024789 0.000001422 -0.000033237 0.000051783 -0.000021353 0.000025446 0.000029734 0.000003720 -0.000005674 -0.000092927 -0.000095610 0.000370750 -0.000051536 0.000079346 0.000009480 -0.000023042 0.000011819 0.000020326 -0.000026761 -0.000002689 -0.000405830 0.000040023 -0.000440936 -0.001033778 0.000574682 -0.000450567 0.000009750 -0.000033329 0.000050941 -0.000010324 -0.000028270 0.000028049 -0.000000806 0.000001002 0.000010802 0.000001270 0.000060716 0.000037392 0.000000566 0.000023758 0.000000911 0.000002865 0.000026095 0.000030381 0.000000508 0.000033444 0.000039118 -0.000044494 0.000008366 -0.000011104 -0.000004919 -0.000002770 -0.000008686 0.000007537 0.000000211 -0.000007117 0.000001016 0.000011385 -0.000017269 0.000013262 -0.000037550 -0.000008474 204.14389999999992 AuxInfo=1/0/N:11,14,13,10,9,12,7,6,8,16,15,5,2,3,4,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,15.2,16.1/rA:28O1NNN2NC3C3C3C3C3CC3C3C3C3C3HHHHHHHHHHHH/rB:;;;;s2;s6;s2s3;s6;s7;s7;s8;s9;s10s13;s3s4s5;s1s4s12;s2;s9;s10;s3;s11;s11;s11;s12;s13;s14;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2030 CBGUSER 000241928 EM64L-G09RevD.01 18-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 78 C1[X(C11H12N4O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 204.14389999999992 0 1 AuxInfo=1/0/N:11,14,13,10,9,12,7,6,8,16,15,5,2,3,4,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,15.2,16.1/rA:28O1NNN2NC3C3C3C3C3CC3C3C3C3C3HHHHHHHHHHHH/rB:;;;;s2;s6;s2s3;s6;s7;s7;s8;s9;s10s13;s3s4s5;s1s4s12;s2;s9;s10;s3;s11;s11;s11;s12;s13;s14;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-1358.inp" -scrdir="/scratch/" chk=000241928-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 000241928 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 16 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 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 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 0 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.001016 0.000196 0.030999 0.006137 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -3.404587e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1020.1178839213 184 432 184 57 57 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 28 28 28 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 204.14389999999992 AuxInfo=1/0/N:11,14,13,10,9,12,7,6,8,16,15,5,2,3,4,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,15.2,16.1/rA:28O1NNN2NC3C3C3C3C3CC3C3C3C3C3HHHHHHHHHHHH/rB:;;;;s2;s6;s2s3;s6;s7;s7;s8;s9;s10s13;s3s4s5;s1s4s12;s2;s9;s10;s3;s11;s11;s11;s12;s13;s14;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.858650 0.000000 4.092024 2.390329 0.000000 2.351366 4.234444 2.411782 0.000000 4.692239 4.754310 2.365122 2.341822 0.000000 6.140122 1.423233 2.968885 5.193128 5.150425 0.000000 7.307071 2.452318 4.224214 6.469877 6.352581 1.431400 0.000000 3.646860 1.402316 1.405165 2.837345 3.657022 2.535660 3.756980 0.000000 6.514713 2.482117 3.044708 5.255901 4.826223 1.422462 2.472899 3.071693 0.000000 8.562647 3.735599 5.187183 7.537828 7.091657 2.442441 1.413938 4.948789 2.814868 0.000000 7.428341 2.882291 4.916121 6.931097 7.121863 2.562310 1.517875 4.203407 3.866437 2.553703 0.000000 2.406167 2.459158 2.399441 2.476824 4.139841 3.766211 4.910878 1.380334 4.312635 6.174185 5.116358 0.000000 7.910411 3.766962 4.298568 6.541339 5.781478 2.456964 2.851614 4.465645 1.411123 2.439460 4.369486 5.723355 0.000000 8.840859 4.261380 5.231674 7.582716 6.855629 2.838360 2.471415 5.249393 2.447884 1.414144 3.862981 6.529076 1.412524 0.000000 3.535099 3.681929 1.407221 1.320691 1.384311 4.364332 5.630682 2.424306 4.289581 6.569534 6.266040 2.757551 5.480682 6.519566 0.000000 1.266533 3.801963 2.825870 1.434871 3.660006 5.012310 6.226384 2.489032 5.338415 7.436865 6.480711 1.475818 6.725130 7.665271 2.383997 0.000000 4.965524 1.019998 3.257769 4.787338 5.603659 2.096275 2.653507 2.053020 3.330370 4.035744 2.565015 2.643538 4.515411 4.802903 4.440764 4.086569 0.000000 5.898613 2.723741 2.633712 4.564479 4.190284 2.184842 3.462765 2.819070 1.094737 3.907797 4.743608 3.913192 2.173751 3.436861 3.658738 4.741417 3.645634 0.000000 9.467787 4.612920 6.171633 8.515012 8.071254 3.433640 2.164393 5.886479 3.911341 1.096492 2.743524 7.072011 3.432550 2.175720 7.558010 8.369454 4.753137 5.004001 0.000000 5.106872 2.557468 1.021891 3.323666 2.577530 2.653745 3.780110 2.100356 2.587473 4.559593 4.633213 3.316478 3.649019 4.518749 2.129185 3.842143 3.510615 2.407105 5.531626 0.000000 7.224798 2.970818 5.264128 7.065025 7.578975 2.949838 2.192578 4.292545 4.271565 3.254531 1.109672 4.968487 4.896900 4.495674 6.572927 6.403739 2.336854 5.035897 3.447355 5.171160 0.000000 8.505371 3.966892 5.904293 7.974099 8.029037 3.473839 2.170708 5.280364 4.642090 2.650844 1.102386 6.210885 4.871541 4.062152 7.257296 7.561093 3.658992 5.610864 2.379160 5.519174 1.775280 0.000000 6.935979 2.788489 4.542422 6.422923 6.652074 2.846925 2.183527 3.893123 4.207164 3.328623 1.106855 4.748248 4.888626 4.543138 5.800220 6.005966 2.466220 4.967499 3.577974 4.309587 1.785023 1.785728 0.000000 2.668703 2.741196 3.401344 3.458917 5.231577 4.096222 5.078585 2.156252 4.808421 6.394044 5.075175 1.092588 6.193485 6.881995 3.848945 2.208666 2.532831 4.515984 7.216533 4.238656 4.696354 6.154919 4.786843 0.000000 8.386201 4.649501 4.801450 6.888402 5.928323 3.445917 3.947041 5.144772 2.170809 3.436624 5.464888 6.350358 1.095587 2.181211 5.808200 7.208848 5.457476 2.494487 4.343280 4.159859 5.968467 5.948233 5.966262 6.884928 0.000000 9.904909 5.356055 6.233251 8.580022 7.696859 3.933091 3.458091 6.326407 3.442246 2.180781 4.733816 7.610790 2.182332 1.094757 7.476029 8.721548 5.879194 4.343860 2.506395 5.467975 5.377359 4.739130 5.452740 7.967250 2.520896 0.000000 5.607765 4.868670 2.599732 3.276912 1.016390 4.983335 6.102291 3.997119 4.499691 6.664148 7.002615 4.745905 5.254522 6.304631 2.123527 4.501499 5.796637 3.956104 7.626542 2.406006 7.573180 7.831561 6.599690 5.825040 5.321382 7.060087 0.000000 4.761424 5.655189 3.275180 2.500030 1.017236 6.135407 7.353095 4.461685 5.800720 8.108297 8.080057 4.711050 6.748928 7.853677 2.046202 3.930649 6.456320 5.098925 9.087891 3.585567 8.503866 8.998500 7.568094 5.783173 6.830875 8.677901 1.760294 0.000000 C11H12N4O C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 204.14389999999992 AuxInfo=1/0/N:11,14,13,10,9,12,7,6,8,16,15,5,2,3,4,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,15.2,16.1/rA:28O1NNN2NC3C3C3C3C3CC3C3C3C3C3HHHHHHHHHHHH/rB:;;;;s2;s6;s2s3;s6;s7;s7;s8;s9;s10s13;s3s4s5;s1s4s12;s2;s9;s10;s3;s11;s11;s11;s12;s13;s14;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.0664072 0.2843229 0.2421452 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= 7260 NPrTT= 37500 LenC2= 6582 LenP2D= 22045. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 184 RedAO= T EigKep= 6.80D-04 NBF= 184 NBsUse= 184 1.00D-06 EigRej= -1.00D+00 NBFU= 184 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= 180 180 180 180 180 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 0 1 -719.312774217382 -718.339698816736 0.973075400646 -719.294536366110 -0.954837549374 -719.658211230018 -0.363674863908 -719.677821107298 -0.019609877280 -719.687412451036 -0.009591343738 -719.689743143330 -0.002330692294 -719.690232931974 -0.000489788644 -719.690340270098 -0.000107338124 -719.690342704998 -0.000002434900 -719.690443943028 -0.000101238029 -719.690443448363 0.000000494664 -719.690444323777 -0.000000875414 -719.690444367453 -0.000000043676 -719.690444449264 -0.000000081811 -719.690444452240 -0.000000002977 -719.690444452398 -0.000000000158 -719.690444452464 -0.000000000066 -719.690444452471 -0.000000000007 -719.690444452 19 7.162353555766e+02 -3.716384221683e+03 1.260340537733e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=148137116. IVT= 122686 IEndB= 122686 NGot= 939524096 MDV= 794552701 LenX= 794552701 LenY= 794518404 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= 17020 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= 28. Will process 29 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111 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= 939523628 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=148022794. 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= 17020 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 87 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 84 vectors produced by pass 0 Test12= 8.32D-15 1.15D-09 XBig12= 6.10D+02 1.71D+01. AX will form 84 AO Fock derivatives at one time. 84 vectors produced by pass 1 Test12= 8.32D-15 1.15D-09 XBig12= 1.74D+02 2.65D+00. 84 vectors produced by pass 2 Test12= 8.32D-15 1.15D-09 XBig12= 1.07D+00 9.48D-02. 84 vectors produced by pass 3 Test12= 8.32D-15 1.15D-09 XBig12= 6.03D-04 1.87D-03. 62 vectors produced by pass 4 Test12= 8.32D-15 1.15D-09 XBig12= 1.11D-07 3.91D-05. 11 vectors produced by pass 5 Test12= 8.32D-15 1.15D-09 XBig12= 1.01D-11 3.63D-07. 1 vectors produced by pass 6 Test12= 8.32D-15 1.15D-09 XBig12= 2.10D-15 5.22D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 410 with 87 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 161.36 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 238.501 22.841 159.755 11.969 -1.049 85.829 456.899 92.144 326.572 48.114 2.818 147.395 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1504.300S 2018-01-18T22:32:02.000+01:00 -18.70275 -14.06646 -14.05419 -14.03299 -13.97575 -10.02849 -10.00944 -9.97641 -9.97235 -9.93643 -9.92485 -9.92449 -9.92260 -9.91889 -9.91634 -9.89997 -0.95055 -0.90842 -0.89529 -0.84259 -0.80508 -0.79137 -0.72466 -0.71476 -0.67838 -0.64173 -0.61941 -0.59451 -0.56868 -0.55628 -0.53857 -0.51383 -0.50185 -0.47401 -0.46127 -0.45435 -0.43562 -0.42577 -0.41651 -0.40103 -0.39764 -0.38518 -0.38176 -0.36547 -0.35455 -0.33042 -0.32762 -0.32257 -0.31982 -0.31875 -0.27875 -0.24039 -0.22700 -0.21277 -0.20370 -0.18655 -0.17133 -0.06363 -0.05539 -0.03078 -0.02591 0.02439 0.03496 0.06769 0.07461 0.08126 0.09177 0.09439 0.09927 0.11557 0.12070 0.12562 0.12848 0.13795 0.14878 0.15153 0.15907 0.16258 0.17967 0.19404 0.20793 0.21351 0.22525 0.23312 0.24021 0.25343 0.25822 0.26363 0.26892 0.27770 0.28218 0.29821 0.30591 0.31604 0.31899 0.32756 0.33910 0.34438 0.35014 0.35799 0.36469 0.37041 0.37414 0.37952 0.38027 0.38738 0.39585 0.40610 0.40996 0.41833 0.42607 0.43107 0.43275 0.44849 0.46460 0.48702 0.50536 0.50886 0.51757 0.53864 0.54935 0.56033 0.57097 0.60631 0.60962 0.61110 0.61498 0.63274 0.67356 0.68733 0.70106 0.70870 0.72294 0.74882 0.77620 0.79029 0.79906 0.81357 0.83582 0.84944 0.88094 0.88886 0.91055 0.91447 0.92897 0.94184 0.95893 0.97428 0.99470 1.01043 1.02639 1.05405 1.07005 1.07623 1.10787 1.12235 1.13393 1.18518 1.20009 1.27437 1.28764 1.30567 1.32294 1.40623 1.42837 1.45554 1.51719 1.73986 22.27895 22.35454 22.41910 22.51109 22.52719 22.56237 22.60845 22.64000 22.66250 22.69804 22.76398 31.42511 31.46996 31.52601 31.54405 41.59930 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 O N N N N C C C C C C C C C C C H H H H H H H H H H H H -0.248128 -0.493171 -0.464503 -0.039364 -0.629361 0.257878 0.281307 0.468960 -0.404705 -0.377965 -0.833134 -0.493973 -0.228569 -0.249545 0.152303 0.035647 0.330300 0.277186 0.234186 0.333945 0.228930 0.241707 0.242335 0.248962 0.231939 0.232901 0.309506 0.354423 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 O N N N N C C C C C C C C C C C -0.248128 -0.162871 -0.130558 -0.039364 0.034569 0.257878 0.281307 0.468960 -0.127519 -0.143778 -0.120162 -0.245011 0.003370 -0.016644 0.152303 0.035647 0.00000 3.50949434e+00 1.39364715e+00 9.71867968e-01 2.38500948e+02 2.28408738e+01 1.59754914e+02 1.19686059e+01 -1.04937356e+00 8.58290563e+01 -0.0004 0.0002 0.0005 5.0490 6.4482 9.9499 34.4715 46.1039 72.6691 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 34.3384 46.0320 72.6677 127.1137 162.1031 179.2900 189.3679 199.6193 228.5051 232.7703 242.6311 310.7390 341.1816 408.6118 442.4299 469.9360 487.4856 512.3745 515.9020 539.1829 546.1988 553.0999 560.0187 607.6454 616.6040 672.9814 693.5777 721.3585 725.6251 758.9951 783.2396 824.8909 834.6273 872.6948 883.1686 945.9846 957.5225 982.2477 982.9456 1023.2146 1042.7318 1051.3643 1099.6450 1110.4607 1175.6220 1183.7365 1207.2784 1219.8905 1273.6235 1304.6683 1314.7983 1366.8850 1398.5409 1412.3350 1422.4997 1439.0913 1464.1694 1473.1892 1487.8839 1499.8966 1575.1086 1590.8173 1598.3544 1613.6339 1634.8054 1662.1502 2957.9664 3032.9251 3090.9409 3126.6267 3135.0613 3152.1096 3168.1705 3180.8431 3529.2049 3551.6718 3564.0167 3704.0096 5.7295 4.2900 4.8834 4.1124 3.8307 1.3773 2.5392 5.7782 3.2052 1.5369 2.5802 3.6771 3.8274 2.9496 2.8671 1.5368 3.5459 1.2289 4.4426 3.8402 3.3379 1.3751 5.6023 5.6059 6.4178 4.9739 6.5834 3.6554 4.0870 1.2979 4.0349 3.0113 2.2143 1.2893 4.1227 1.3575 2.8319 1.5959 1.3140 4.1695 1.5555 2.0663 2.2091 1.9005 1.1588 1.9131 2.2222 2.3055 1.8725 1.8559 1.5653 4.7511 1.3152 4.1389 3.8872 2.1306 1.7960 1.1796 1.2191 2.4263 5.2176 4.1420 1.6426 5.7609 3.3097 5.2641 1.0420 1.0939 1.0967 1.0867 1.0889 1.0936 1.1007 1.0931 1.0775 1.0457 1.0761 1.1051 0.0040 0.0054 0.0152 0.0391 0.0593 0.0261 0.0536 0.1357 0.0986 0.0491 0.0895 0.2092 0.2625 0.2902 0.3307 0.2000 0.4965 0.1901 0.6967 0.6578 0.5867 0.2479 1.0352 1.2195 1.4376 1.3273 1.8659 1.1207 1.2679 0.4405 1.4584 1.2073 0.9088 0.5786 1.8946 0.7158 1.5298 0.9072 0.7480 2.5720 0.9965 1.3457 1.5739 1.3808 0.9436 1.5794 1.9083 2.0214 1.7896 1.8613 1.5943 5.2301 1.5156 4.8641 4.6344 2.5997 2.2685 1.5084 1.5901 3.2159 7.6267 6.1759 2.4725 8.8379 5.2116 8.5686 5.3714 5.9285 6.1735 6.2590 6.3057 6.4021 6.5092 6.5163 7.9070 7.7720 8.0531 8.9330 7.5564 3.0461 2.2273 4.9283 4.6091 1.9315 1.3584 1.0064 14.6442 52.9004 13.7780 10.9004 3.7640 5.5267 39.7094 64.2308 27.7779 286.7859 33.7856 8.4384 6.7182 30.7843 0.0566 1.1503 3.9071 17.5825 8.0872 2.6120 2.5906 70.2075 10.0860 29.0130 36.5621 1.2893 12.3608 0.9128 10.0932 5.2597 0.4812 15.0887 7.0444 11.5355 29.9995 10.8090 0.0685 3.9058 3.5677 86.0225 19.1783 89.7326 77.0930 35.7965 25.7411 87.4678 169.5549 8.3696 115.2488 15.9027 102.2076 86.8495 387.7070 56.6093 39.9288 138.9896 524.8713 671.2370 27.9396 19.3638 16.6159 9.2097 9.3150 22.2829 18.0827 6.7778 45.3379 80.4330 31.8154 42.2199 8 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 -0.03 -0.11 0.29 0.00 0.03 -0.17 0.01 0.04 -0.15 -0.01 -0.02 0.04 0.02 0.06 -0.18 0.01 0.03 -0.06 -0.02 -0.03 -0.04 0.00 0.02 -0.09 0.06 0.08 0.04 -0.01 -0.03 0.09 -0.07 -0.09 -0.16 -0.02 -0.03 0.03 0.07 0.08 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