Gaussian 09 GINC-KIMIK2033 CBGUSER 000221504 EM64L-G09RevD.01 4-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 247.70339999999987 0 1 AuxInfo=1/0/N:15,14,13,12,7,6,8,11,9,10,1,5,4,2,3/CRV:1.3,2.3,3.3,4.3,8.3,9.3,10.3,12.2/rA:26ClSSNN2CCCC3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;;;s2;s5s6;s3s4;s4;s2s3s5;s1s9;s9;s11;s12;s13s14;s6;s6;s7;s7;s8;s8;s4;s12;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-28297.inp" -scrdir="/scratch/" chk=000221504.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 000221504 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 35 32 32 14 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 34.9688527 31.9720718 31.9720718 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 2 2 0 0 0 0 0 0 0 0 0 0 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 (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 1 2 2 3 3 4 4 4 5 5 6 6 6 7 7 8 8 9 9 11 12 12 13 13 14 14 15 11 6 10 8 10 8 9 22 7 10 7 16 17 18 19 20 21 11 12 13 14 23 15 24 15 25 26 1.7264 1.8307 1.7934 1.8561 1.7409 1.4498 1.4193 1.0258 1.479 1.2816 1.54 1.1036 1.1035 1.1141 1.1141 1.1161 1.1151 1.4145 1.4122 1.395 1.3928 1.0925 1.396 1.091 1.4003 1.0903 1.0872 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 8 8 8 9 7 2 2 2 7 7 16 5 5 5 6 6 18 3 3 3 4 4 20 4 4 11 2 2 3 1 1 9 9 9 14 11 11 15 12 12 15 13 13 14 2 3 4 4 4 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 10 10 9 22 22 10 7 16 17 16 17 17 6 18 19 18 19 19 4 20 21 20 21 21 11 12 12 3 5 5 9 13 13 14 23 23 15 24 24 15 25 25 14 26 26 91.3304 105.3969 120.6148 113.649 115.7148 114.6864 106.3225 109.1673 109.2075 112.1844 112.2007 107.704 111.4863 107.8656 107.9354 111.356 111.3044 106.677 110.9226 110.1085 105.4571 112.5822 109.5725 107.9047 120.0755 121.9052 117.8176 117.25 116.1687 126.5703 120.3777 117.9839 121.6383 120.4029 120.0077 119.5887 119.5993 119.9087 120.4918 120.8981 119.4071 119.6947 119.6416 120.0727 120.2857 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 10 10 6 6 10 10 10 8 8 9 9 9 22 22 22 8 8 22 22 10 10 10 7 7 2 2 2 16 16 16 17 17 17 4 4 12 12 4 4 11 11 1 1 9 9 9 9 23 23 11 11 24 24 12 12 25 25 2 2 2 2 2 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 6 6 6 6 6 6 6 6 6 9 9 9 9 9 9 9 9 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 6 6 6 10 10 8 8 8 10 10 8 8 8 8 8 8 9 9 9 9 7 7 7 10 10 7 7 7 7 7 7 7 7 7 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 7 16 17 3 5 4 20 21 2 5 3 20 21 3 20 21 11 12 11 12 6 18 19 2 3 5 18 19 5 18 19 5 18 19 1 13 1 13 14 23 14 23 15 24 15 24 15 25 15 25 14 26 14 26 13 26 13 26 -0.4616 -121.682 120.8004 -178.8257 0.0478 109.2808 -16.0134 -132.1758 -173.7034 7.5555 -84.0442 39.8482 159.931 60.0047 -176.1029 -56.02 161.919 -23.3544 18.5675 -166.7059 -0.7909 -123.3429 121.7438 0.4261 179.1791 0.76 121.2853 -119.8189 120.0272 -119.4475 -0.5517 -118.5653 1.96 120.8558 -5.4856 174.377 179.5754 -0.5619 -174.3533 5.9612 0.4874 -179.1982 -179.8238 0.0512 0.3104 -179.8146 -0.1712 179.8453 179.5156 -0.4678 0.0258 179.9603 -179.8484 0.086 -0.0939 179.9718 179.8895 -0.0448 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 140 156 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 7750 NPrTT= 37473 LenC2= 6832 LenP2D= 21444. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 196 RedAO= T EigKep= 6.54D-04 NBF= 196 NBsUse= 196 1.00D-06 EigRej= -1.00D+00 NBFU= 196 Using GEDIIS/GDIIS optimizer. local minimum Step number 22 out of a maximum of 140 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00143 0.00613 0.00747 0.01066 0.01301 0.01507 0.01632 0.01793 0.01941 0.02033 0.02098 0.02106 0.02128 0.02140 0.02147 0.02203 0.03645 0.04296 0.04853 0.04941 0.05428 0.05788 0.07134 0.10251 0.10469 0.10880 0.11255 0.12510 0.13407 0.14559 0.15682 0.15974 0.16001 0.16024 0.16096 0.18536 0.20688 0.21977 0.22340 0.22649 0.23283 0.24362 0.24732 0.25092 0.25282 0.25717 0.27511 0.28711 0.30034 0.31380 0.32109 0.32195 0.32253 0.32598 0.33276 0.33310 0.34180 0.34601 0.34704 0.34819 0.35167 0.36963 0.40617 0.41208 0.42028 0.43341 0.45258 0.45754 0.46755 0.47886 0.52744 0.68456 RFO step: Lambda=-9.77946176D-08. 1 2 3 0.00233492 0.00000298 0.00000000 0.00000255 0.00000022 0.00000022 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 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 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 3.47919 3.59656 3.53130 3.78967 3.40165 2.67426 2.65502 1.93295 2.80907 2.45580 2.94983 2.07901 2.08078 2.08619 2.09488 2.07997 2.07479 2.68903 2.69115 2.64921 2.66415 2.07067 2.67370 2.06718 2.67157 2.07022 2.06780 1.52039 1.74643 2.18525 2.06410 2.01465 1.97486 1.84224 1.89373 1.87820 1.96125 1.95889 1.92474 1.93045 1.90769 1.88573 1.92843 1.92866 1.88167 2.00394 1.77691 1.78428 1.99605 1.93962 1.94702 2.09651 2.14290 2.04367 2.02781 2.05261 2.20276 2.06668 2.07083 2.14567 2.10240 2.08675 2.09400 2.07808 2.09204 2.11306 2.11464 2.07716 2.09136 2.08183 2.09114 2.11021 -0.34140 -2.44709 1.75355 -2.95473 0.18886 2.04637 -0.12007 -2.13470 -3.10336 0.03603 -1.39681 0.64855 2.87221 1.52542 -2.71241 -0.48874 3.08082 -0.07753 0.15309 -3.00527 -0.33892 -2.46592 1.77413 0.05315 -3.08622 0.44857 2.56332 -1.63883 2.50954 -1.65890 0.42214 -1.59246 0.52229 2.60333 -0.02842 3.11519 3.12900 -0.01058 -3.11109 0.04018 0.01422 -3.11770 -3.13900 0.00326 0.00058 -3.14035 -0.00828 3.14035 3.12359 -0.01097 0.00593 -3.14055 -3.13633 0.00037 -0.00213 -3.13878 3.13237 -0.00427 0.00002 0.00004 -0.00003 -0.00007 -0.00004 0.00004 -0.00001 -0.00001 0.00008 -0.00004 -0.00003 0.00001 -0.00002 0.00003 -0.00003 0.00000 0.00000 0.00002 0.00002 -0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 -0.00007 -0.00003 0.00001 0.00002 -0.00002 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00003 0.00000 0.00000 0.00000 0.00004 -0.00003 -0.00001 -0.00001 0.00003 -0.00002 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 -0.00001 -0.00001 0.00001 0.00001 0.00004 0.00002 0.00001 0.00002 0.00001 0.00000 -0.00001 0.00000 0.00001 0.00001 0.00001 0.00000 0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00006 0.00001 -0.00070 -0.00013 0.00012 -0.00006 -0.00002 0.00014 -0.00001 -0.00030 -0.00001 0.00001 -0.00002 0.00005 0.00001 0.00003 -0.00004 0.00003 -0.00001 -0.00002 -0.00002 0.00000 -0.00001 -0.00001 0.00000 -0.00001 -0.00013 0.00006 0.00001 -0.00002 0.00006 -0.00015 -0.00004 0.00001 -0.00006 0.00006 -0.00002 0.00005 -0.00013 -0.00004 -0.00002 0.00009 0.00006 0.00004 -0.00013 0.00025 0.00021 -0.00003 -0.00004 -0.00023 -0.00004 0.00009 -0.00004 -0.00002 0.00002 0.00000 -0.00006 0.00003 0.00003 0.00003 0.00000 -0.00003 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00002 -0.00001 -0.00059 -0.00064 -0.00066 0.00025 0.00009 -0.00059 -0.00066 -0.00057 0.00195 0.00211 0.00004 0.00025 -0.00012 0.00034 0.00056 0.00019 0.00000 0.00005 -0.00029 -0.00024 -0.00091 -0.00091 -0.00092 0.00044 0.00027 0.00094 0.00087 0.00101 0.00096 0.00088 0.00103 0.00105 0.00098 0.00112 0.00017 0.00008 0.00012 0.00003 -0.00013 -0.00013 -0.00007 -0.00007 -0.00006 -0.00009 0.00004 0.00001 0.00005 0.00005 0.00005 0.00005 -0.00006 -0.00007 -0.00003 -0.00004 0.00001 0.00003 0.00002 0.00003 0.00005 0.00014 -0.00014 -0.00033 -0.00005 0.00018 0.00001 -0.00001 0.00023 -0.00004 0.00002 0.00004 -0.00005 0.00011 -0.00014 0.00002 0.00000 0.00010 0.00003 -0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00002 0.00000 0.00000 0.00001 -0.00006 -0.00007 -0.00009 -0.00007 -0.00003 0.00001 -0.00018 -0.00005 0.00008 0.00000 0.00012 0.00009 0.00005 -0.00020 0.00003 0.00003 -0.00001 0.00006 -0.00002 0.00027 0.00000 -0.00020 -0.00008 0.00016 -0.00013 -0.00003 -0.00006 0.00012 -0.00006 0.00004 -0.00003 -0.00001 0.00001 -0.00005 0.00004 0.00000 0.00001 -0.00001 0.00000 0.00002 -0.00001 0.00002 -0.00003 0.00000 0.00010 0.00009 0.00008 0.00032 0.00040 0.00000 -0.00003 -0.00003 0.00043 0.00035 0.00197 0.00200 0.00172 0.00069 0.00072 0.00044 -0.00092 -0.00085 0.00033 0.00039 0.00083 0.00069 0.00079 -0.00079 -0.00071 -0.00051 -0.00037 -0.00034 -0.00068 -0.00053 -0.00051 -0.00046 -0.00032 -0.00029 0.00003 0.00006 -0.00002 0.00001 -0.00004 -0.00010 0.00002 -0.00004 0.00001 0.00005 -0.00002 0.00003 -0.00004 0.00002 0.00002 0.00008 0.00000 -0.00009 -0.00004 -0.00013 0.00003 0.00012 -0.00003 0.00005 0.00003 0.00020 -0.00012 -0.00104 -0.00018 0.00030 -0.00005 -0.00003 0.00037 -0.00005 -0.00029 0.00003 -0.00004 0.00010 -0.00009 0.00004 0.00002 0.00006 0.00006 -0.00002 -0.00003 -0.00003 0.00000 0.00000 -0.00003 -0.00001 -0.00001 -0.00012 0.00000 -0.00006 -0.00011 0.00000 -0.00018 -0.00003 -0.00017 -0.00011 0.00014 -0.00002 0.00017 -0.00004 0.00001 -0.00022 0.00012 0.00009 0.00003 -0.00006 0.00023 0.00048 -0.00003 -0.00024 -0.00030 0.00012 -0.00004 -0.00007 -0.00008 0.00014 -0.00006 -0.00002 0.00000 0.00002 0.00004 -0.00005 0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00002 -0.00002 0.00001 -0.00001 0.00000 -0.00049 -0.00055 -0.00058 0.00057 0.00049 -0.00059 -0.00068 -0.00060 0.00238 0.00246 0.00200 0.00225 0.00160 0.00103 0.00128 0.00063 -0.00092 -0.00080 0.00004 0.00016 -0.00008 -0.00021 -0.00013 -0.00035 -0.00044 0.00043 0.00050 0.00067 0.00028 0.00035 0.00052 0.00059 0.00066 0.00083 0.00021 0.00014 0.00010 0.00003 -0.00016 -0.00022 -0.00005 -0.00011 -0.00004 -0.00003 0.00002 0.00003 0.00001 0.00007 0.00007 0.00013 -0.00006 -0.00016 -0.00007 -0.00017 0.00004 0.00015 -0.00002 0.00009 3.47922 3.59676 3.53118 3.78863 3.40147 2.67455 2.65496 1.93292 2.80944 2.45575 2.94954 2.07904 2.08074 2.08629 2.09479 2.08000 2.07482 2.68908 2.69121 2.64919 2.66412 2.07064 2.67370 2.06718 2.67155 2.07021 2.06779 1.52027 1.74644 2.18519 2.06399 2.01465 1.97468 1.84221 1.89356 1.87808 1.96139 1.95887 1.92490 1.93042 1.90770 1.88551 1.92855 1.92875 1.88170 2.00388 1.77714 1.78476 1.99602 1.93938 1.94672 2.09662 2.14285 2.04360 2.02773 2.05275 2.20270 2.06666 2.07083 2.14570 2.10244 2.08670 2.09401 2.07808 2.09205 2.11305 2.11463 2.07719 2.09134 2.08184 2.09113 2.11021 -0.34189 -2.44764 1.75296 -2.95417 0.18935 2.04578 -0.12075 -2.13529 -3.10098 0.03849 -1.39480 0.65080 2.87381 1.52645 -2.71113 -0.48812 3.07990 -0.07833 0.15313 -3.00511 -0.33900 -2.46613 1.77400 0.05280 -3.08665 0.44900 2.56382 -1.63816 2.50981 -1.65855 0.42266 -1.59187 0.52295 2.60416 -0.02821 3.11533 3.12910 -0.01054 -3.11126 0.03996 0.01417 -3.11780 -3.13905 0.00322 0.00060 -3.14032 -0.00827 3.14042 3.12367 -0.01083 0.00587 -3.14072 -3.13640 0.00020 -0.00209 -3.13863 3.13236 -0.00419 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000078 0.000018 0.009698 0.002335 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.273818e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 1 2 2 3 3 4 4 4 5 5 6 6 6 7 7 8 8 9 9 11 12 12 13 13 14 14 15 11 6 10 8 10 8 9 22 7 10 7 16 17 18 19 20 21 11 12 13 14 23 15 24 15 25 26 1.8411 1.9032 1.8687 2.0054 1.8001 1.4152 1.405 1.0229 1.4865 1.2996 1.561 1.1002 1.1011 1.104 1.1086 1.1007 1.0979 1.423 1.4241 1.4019 1.4098 1.0957 1.4149 1.0939 1.4137 1.0955 1.0942 -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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 6 8 8 8 9 7 2 2 2 7 7 16 5 5 5 6 6 18 3 3 3 4 4 20 4 4 11 2 2 3 1 1 9 9 9 14 11 11 15 12 12 15 13 13 14 2 3 4 4 4 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 10 10 9 22 22 10 7 16 17 16 17 17 6 18 19 18 19 19 4 20 21 20 21 21 11 12 12 3 5 5 9 13 13 14 23 23 15 24 24 15 25 25 14 26 26 87.1117 100.0632 125.2056 118.2641 115.431 113.1512 105.5525 108.5029 107.6127 112.3715 112.2361 110.2792 110.6069 109.3025 108.0444 110.4911 110.504 107.8115 114.8172 101.8092 102.2315 114.3653 111.1322 111.5562 120.121 122.7789 117.0935 116.185 117.6061 126.2087 118.4121 118.6498 122.938 120.4585 119.5619 119.9773 119.0653 119.8653 121.0694 121.1599 119.0127 119.8262 119.28 119.8134 120.906 -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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 10 10 10 6 6 10 10 10 8 8 9 9 9 22 22 22 8 8 22 22 10 10 10 7 7 2 2 2 16 16 16 17 17 17 4 4 12 12 4 4 11 11 1 1 9 9 9 9 23 23 11 11 24 24 12 12 25 2 2 2 2 2 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 6 6 6 6 6 6 6 6 6 9 9 9 9 9 9 9 9 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 6 6 6 10 10 8 8 8 10 10 8 8 8 8 8 8 9 9 9 9 7 7 7 10 10 7 7 7 7 7 7 7 7 7 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 7 16 17 3 5 4 20 21 2 5 3 20 21 3 20 21 11 12 11 12 6 18 19 2 3 5 18 19 5 18 19 5 18 19 1 13 1 13 14 23 14 23 15 24 15 24 15 25 15 25 14 26 14 26 13 26 13 -19.5609 -140.2081 100.4709 -169.2937 10.8211 117.2484 -6.8794 -122.3091 -177.8095 2.0645 -80.0312 37.1593 164.5658 87.4 -155.4094 -28.0029 176.5181 -4.4421 8.7712 -172.189 -19.4187 -141.2866 101.6503 3.0452 -176.8272 25.7011 146.8674 -93.8978 143.7858 -95.0479 24.1869 -91.2414 29.9249 149.1596 -1.6281 178.4871 179.2787 -0.606 -178.2525 2.3021 0.8146 -178.6308 -179.8515 0.1865 0.033 -179.929 -0.4742 179.9286 178.9688 -0.6283 0.3398 -179.9405 -179.6987 0.021 -0.1222 -179.8387 179.4717 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 247.70339999999987 AuxInfo=1/0/N:15,14,13,12,7,6,8,11,9,10,1,5,4,2,3/CRV:1.3,2.3,3.3,4.3,8.3,9.3,10.3,12.2/rA:26ClSSNN2CCCC3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;;;s2;s5s6;s3s4;s4;s2s3s5;s1s9;s9;s11;s12;s13s14;s6;s6;s7;s7;s8;s8;s4;s12;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.140968 0.000000 5.024453 3.017640 0.000000 3.012943 5.333270 2.732902 0.000000 6.424002 2.624104 2.707753 4.004370 0.000000 8.109275 1.830677 4.282727 6.169296 2.495512 0.000000 7.602264 2.703301 4.017615 5.402173 1.478957 1.540048 0.000000 4.407031 4.554984 1.856067 1.449789 3.097358 5.364205 4.573675 0.000000 2.729660 5.439352 3.478180 1.419312 3.998245 6.009627 5.185491 2.492420 0.000000 6.027620 1.793386 1.740924 3.767631 1.281582 2.592309 2.326586 2.862102 3.987762 0.000000 1.726384 6.336478 4.533306 2.455094 5.227040 6.976439 6.294896 3.765057 1.414507 5.109601 0.000000 4.022521 5.236206 3.875654 2.475354 3.361572 5.367818 4.326605 2.946304 1.412191 3.777106 2.420634 0.000000 2.680783 6.966918 5.629875 3.740079 5.830874 7.354234 6.659861 4.937146 2.452977 5.883524 1.395023 2.805980 0.000000 4.503606 5.976385 5.105874 3.741153 4.231306 5.844231 4.835482 4.334942 2.434119 4.763432 2.777607 1.392790 2.417276 0.000000 3.984663 6.806099 5.872137 4.242442 5.410815 6.841182 6.016722 5.167770 2.826574 5.736755 2.412223 2.429734 1.396024 1.400269 0.000000 8.282552 2.428161 4.990358 6.672007 3.253912 1.103597 2.207526 6.059949 6.308599 3.355293 7.108561 5.618776 7.302648 5.856332 6.721471 0.000000 9.122737 2.428646 4.972351 7.046093 3.244370 1.103503 2.207656 6.100785 6.998024 3.348223 8.021715 6.348924 8.437247 6.861323 7.907183 1.782224 0.000000 8.452675 3.479849 4.654405 6.032338 2.106998 2.205112 1.114076 5.049288 5.924826 3.064041 7.126635 5.000397 7.517078 5.537324 6.812127 2.957128 2.363028 0.000000 7.517926 3.467804 4.654877 5.571370 2.107886 2.204441 1.114051 4.981741 5.073307 3.055295 6.061706 4.017066 6.200244 4.216054 5.377395 2.361591 2.964262 1.787352 0.000000 5.093613 4.591799 2.472886 2.142522 2.555387 5.016799 3.967210 1.116129 2.717975 2.799060 4.122238 2.615109 5.088546 3.957272 5.023339 5.737758 5.719667 4.301562 4.309932 0.000000 4.919466 5.257698 2.406600 2.104416 3.925704 6.153958 5.391586 1.115122 3.389660 3.638064 4.558467 3.945387 5.811256 5.335245 6.135700 6.943565 6.772602 5.723143 5.907256 1.804029 0.000000 2.533328 5.667831 2.937814 1.025787 4.749342 6.738703 6.147940 2.085002 2.080889 4.275255 2.613303 3.356183 4.002974 4.511971 4.777881 7.220716 7.608416 6.829215 6.374053 3.020048 2.424410 0.000000 4.902627 4.839462 3.585251 2.723294 2.588488 4.810705 3.594813 2.630105 2.175081 3.256576 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167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -100.71131 -88.10144 -88.09680 -14.02753 -13.99930 -9.98202 -9.97221 -9.95623 -9.95333 -9.94650 -9.93766 -9.90939 -9.90362 -9.90143 -9.89984 -9.19255 -7.70570 -7.70033 -7.01757 -7.00437 -7.00419 -5.72914 -5.72345 -5.72244 -5.71811 -5.71524 -5.70936 -0.88903 -0.87791 -0.82219 -0.76694 -0.74783 -0.73094 -0.69095 -0.67217 -0.65765 -0.61304 -0.56804 -0.55416 -0.54636 -0.49654 -0.48648 -0.45843 -0.44362 -0.43385 -0.43017 -0.41102 -0.40603 -0.40206 -0.39022 -0.37549 -0.37299 -0.35653 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7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 S 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 3 S 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 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 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 26 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|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 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|26 H 1S|2S 0.74381 1.22406 0.97431 1.00986 1.08487 0.92934 1.79963 1.78669 1.80280 0.22744 0.22808 0.22728 0.88518 0.72504 0.92454 0.89238 0.60235 0.95623 0.74105 1.22734 0.97766 1.00799 1.08402 0.83676 1.80124 1.79497 1.80036 0.21031 0.21108 0.21042 0.73762 0.66121 0.72669 0.63262 0.45462 0.60600 0.74104 1.22735 0.97762 1.00758 1.08265 0.81011 1.79964 1.79727 1.80025 0.21030 0.21077 0.21019 0.72066 0.69010 0.72937 0.56921 0.51814 0.57092 1.15918 0.83112 0.82089 0.74902 0.99677 0.99291 1.10834 0.17184 0.17723 0.33182 1.15968 0.83046 0.87389 0.72213 0.98671 0.93842 1.01423 0.24980 -0.06635 0.27106 1.17428 0.81422 0.72111 0.77307 0.94364 0.79178 0.94084 0.23711 0.09562 0.22506 1.17436 0.81421 0.73974 0.61643 0.87497 0.88828 0.86859 0.16313 0.10090 0.15661 1.17433 0.81424 0.72138 0.83652 0.77358 0.97451 0.88369 0.08817 0.25951 0.19791 1.17437 0.81402 0.76650 0.27759 0.87284 0.89232 0.81604 -0.10618 -0.07929 -0.01796 1.17446 0.81411 0.78032 0.61149 0.84294 0.91111 0.84287 0.22310 0.08361 0.22759 1.17429 0.81394 0.74095 0.68002 0.89783 0.80017 0.92067 0.12241 0.00579 0.21407 1.17430 0.81410 0.75230 0.50396 0.90258 0.88132 0.86260 0.16347 0.03109 0.21574 1.17436 0.81408 0.75461 0.49737 0.88555 0.90441 0.83882 0.18038 0.01954 0.14986 1.17438 0.81412 0.75480 0.51868 0.86703 0.92312 0.83276 0.08947 0.15637 0.13022 1.17435 0.81419 0.75265 0.50879 0.87287 0.90525 0.85419 0.10075 0.07064 0.19554 0.51036 0.20907 0.51065 0.21004 0.50916 0.25301 0.50913 0.25442 0.49781 0.20490 0.50496 0.19861 0.49317 0.20754 0.51236 0.22996 0.51434 0.23535 0.51875 0.25197 0.51893 0.24695 -1.5228 -2.5194 -0.0921 2.9453 -106.8530 -105.9347 -105.7582 8.3546 -0.6683 7.9495 -0.6710 0.2472 0.4238 8.3546 -0.6683 7.9495 31.8276 -99.3228 3.6630 22.0014 -75.7551 -39.3552 19.5425 -28.1755 -0.8209 -1.8335 -4573.9544 -1311.2671 -773.8644 21.1006 -112.4400 -90.6792 -147.4869 -110.5771 -152.4843 -1024.7876 -897.7481 -341.3995 -14.8262 -33.1332 -31.4685 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 0 247.70339999999987 AuxInfo=1/0/N:15,14,13,12,7,6,8,11,9,10,1,5,4,2,3/CRV:1.3,2.3,3.3,4.3,8.3,9.3,10.3,12.2/rA:26ClSSNN2CCCC3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;;;s2;s5s6;s3s4;s4;s2s3s5;s1s9;s9;s11;s12;s13s14;s6;s6;s7;s7;s8;s8;s4;s12;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 8.176985 0.000000 5.527637 3.114631 0.000000 3.031364 5.622999 2.899421 0.000000 6.884074 2.726074 2.773608 4.042710 0.000000 9.093225 1.903219 4.341241 6.373568 2.505930 0.000000 8.172337 2.766231 4.077833 5.449550 1.486496 1.560984 0.000000 4.420538 4.709508 2.005405 1.415157 3.062004 5.378774 4.542590 0.000000 2.812051 5.843712 3.648728 1.404976 4.211839 6.457772 5.416439 2.503825 0.000000 6.695323 1.868684 1.800076 3.920046 1.299556 2.599192 2.327555 2.919497 4.259005 0.000000 1.841109 7.059814 4.852270 2.450582 5.596000 7.754533 6.731935 3.782445 1.422971 5.591355 0.000000 4.125974 5.264122 3.822723 2.483643 3.474359 5.571531 4.416371 2.993505 1.424094 3.793414 2.428736 0.000000 2.798216 7.700739 5.909134 3.751473 6.276595 8.262606 7.200330 4.982280 2.481838 6.381162 1.401903 2.835324 0.000000 4.628447 6.083611 5.088230 3.761436 4.469008 6.242223 5.080389 4.401848 2.459890 4.867925 2.787362 1.409807 2.440704 0.000000 4.119311 7.268956 6.011824 4.267463 5.801898 7.587429 6.478359 5.235584 2.863279 6.075539 2.427830 2.459425 1.414862 1.413737 0.000000 9.747452 2.482253 5.214597 7.175659 3.394057 1.100163 2.225827 6.296068 7.097004 3.495941 8.314860 6.090828 8.671354 6.551123 7.869396 0.000000 9.780345 2.470396 4.766499 6.930207 3.048020 1.101099 2.224851 5.785748 7.183880 3.144135 8.534633 6.389235 9.140195 7.163057 8.524336 1.806240 0.000000 8.773281 3.694223 4.826377 5.984350 2.124458 2.204976 1.103966 5.007482 6.008571 3.168112 7.343771 5.011564 7.818871 5.663943 7.075854 2.808618 2.422878 0.000000 8.070246 3.278464 4.576946 5.599559 2.111741 2.208582 1.108561 4.939214 5.282619 2.920077 6.479283 4.087265 6.738888 4.461251 5.850228 2.406950 3.087394 1.787832 0.000000 5.102834 4.512075 2.477214 2.121168 2.327686 4.792238 3.746789 1.100672 2.768899 2.643588 4.156931 2.767246 5.175586 4.126842 5.164507 5.708008 5.188677 4.075410 4.149775 0.000000 4.796882 5.295607 2.481949 2.080491 3.779482 5.986576 5.247784 1.097934 3.391557 3.583457 4.522759 4.040580 5.815436 5.441404 6.203567 6.980384 6.222561 5.592233 5.791030 1.817952 0.000000 2.475103 6.326850 3.389757 1.022873 4.970511 7.238321 6.404008 2.102344 2.062640 4.704543 2.581825 3.364208 3.980747 4.521092 4.779393 8.055610 7.759180 6.949632 6.585892 2.999861 2.345177 0.000000 4.994879 4.439535 3.326817 2.735215 2.410315 4.569009 3.357091 2.683550 2.183678 2.913696 3.428414 1.095749 3.930919 2.175306 3.448237 5.153268 5.343485 3.935681 3.138732 2.153336 3.737892 3.735050 0.000000 2.906929 8.702442 6.849297 4.615620 7.362625 9.324156 8.285292 5.925713 3.462969 7.423423 2.165469 3.929041 1.093904 3.441307 2.189965 9.707535 10.213213 8.908832 7.800910 6.195015 6.685384 4.662051 5.024649 0.000000 5.723923 6.009006 5.565863 4.643988 4.438022 5.898816 4.724455 5.056337 3.445078 4.988910 3.882844 2.164679 3.434756 1.095511 2.177019 6.063109 6.854471 5.260504 3.926453 4.597334 6.115296 5.483777 2.488670 4.351947 0.000000 4.975046 8.020956 7.014867 5.361589 6.640338 8.245677 7.151867 6.310761 3.957508 6.959485 3.420364 3.452609 2.176838 2.187492 1.094231 8.408773 9.223426 7.730301 6.402556 6.186435 7.288922 5.854322 4.353270 2.523457 2.520672 0.000000 0.8137590 0.2110368 0.1823309 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= 190 190 190 190 190 MxSgAt= 26 MxSgA2= 26. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 7750 NPrTT= 37473 LenC2= 6731 LenP2D= 21039. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 196 RedAO= T EigKep= 7.17D-04 NBF= 196 NBsUse= 196 1.00D-06 EigRej= -1.00D+00 NBFU= 196 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 187 190 191 191 191 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 0 1 -1752.10822721976 -1751.97483629775 0.133390922003 -1752.30819607293 -0.333359775173 -1752.32678078150 -0.018584708573 -1752.40198818508 -0.075207403582 -1752.40469899296 -0.002710807874 -1752.40517689049 -0.000477897533 -1752.40522828698 -0.000051396487 -1752.40523348720 -0.000005200226 -1752.40558575646 -0.000352269263 -1752.40558522091 0.000000535556 -1752.40558606522 -0.000000844315 -1752.40558626379 -0.000000198565 -1752.40558634290 -0.000000079114 -1752.40558634690 -0.000000003994 -1752.40558634713 -0.000000000235 -1752.40558634718 -0.000000000051 -1752.40558634713 0.000000000053 -1752.40558635 18 1.747317376557e+03 -6.713901904439e+03 1.927076781134e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=190329261. IVT= 136202 IEndB= 136202 NGot= 939524096 MDV= 753017424 LenX= 753017424 LenY= 752978567 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 19306 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -5.99120540e-01 -9.91198780e-01 -3.62434139e-02 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 17 16 16 7 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 0.016782910 0.045262512 0.007005032 -0.012957251 0.038021759 -0.019849898 -0.009730757 0.034574240 -0.001069770 -0.006006177 -0.006224973 -0.002502188 0.007769999 -0.022892979 0.012358952 -0.014411003 -0.013722357 -0.013139073 0.009615664 -0.016950855 0.012293852 0.017639121 -0.011260271 0.022998275 -0.000664153 0.008208121 0.011992728 -0.004505607 -0.016942045 -0.002399854 -0.012324280 -0.030743395 -0.004246788 -0.006832984 -0.000045400 0.006398350 0.005245120 0.001247594 -0.004639362 -0.002843551 -0.009596843 -0.002653057 0.003522278 -0.008530767 -0.006440387 0.000958038 0.001204683 0.001507296 0.001490820 0.001006995 0.000938898 0.002630853 0.002520439 -0.003310347 -0.002929202 0.003177744 0.001879264 0.000192991 0.011350438 -0.003822962 0.000062662 -0.002403695 -0.008386801 0.005170311 -0.002156630 0.001055524 -0.000658557 -0.000500712 -0.001678655 0.001801936 0.001511083 -0.000816433 -0.001621997 -0.003213508 -0.000158299 0.002602817 -0.002901178 -0.003314297 0.045262512 0.011838103 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1752.42806172691 -1752.42821023457 -0.000148507654 -1752.42821117881 -0.000000944242 -1752.42821241845 -0.000001239644 -1752.42822417445 -0.000011755994 -1752.42822328459 0.000000889858 -1752.42822459801 -0.000001313417 -1752.42822467445 -0.000000076448 -1752.42822473426 -0.000000059809 -1752.42822473480 -0.000000000540 -1752.42822473485 -0.000000000050 -1752.42822473486 -0.000000000007 -1752.42822473 12 1.746516253188e+03 -6.638125319534e+03 1.889688467095e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=190329261. IVT= 136202 IEndB= 136202 NGot= 939524096 MDV= 753017424 LenX= 753017424 LenY= 752978567 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 19306 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -100.712043 -88.097710 -88.095108 -14.039150 -14.006102 -9.988167 -9.972704 -9.966903 -9.966512 -9.948123 -9.941592 -9.920278 -9.912896 -9.910251 -9.909234 -9.190992 -7.698420 -7.696116 -7.016382 -7.003305 -7.002827 -5.721429 -5.719379 -5.717226 -5.713744 -5.707671 -5.706204 -0.886271 -0.875513 -0.803819 -0.761405 -0.727980 -0.714695 -0.691075 -0.673730 -0.653207 -0.613861 -0.564536 -0.558919 -0.547954 -0.497930 -0.480359 -0.463954 -0.442817 -0.437050 -0.424751 -0.406635 -0.404446 -0.401235 -0.386399 -0.376191 -0.369688 -0.359153 -0.344785 -0.334548 -0.321981 -0.316615 -0.314036 -0.304007 -0.292106 -0.281005 -0.267043 -0.232387 -0.225959 -0.212531 -0.202280 -0.188425 -0.049105 -0.043959 -0.041001 -0.026743 -0.025440 -0.008499 -0.001709 0.061006 0.075318 0.083093 0.094876 0.099640 0.110903 0.122487 0.127152 0.136739 0.137836 0.142855 0.157176 0.169139 0.177090 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121.096162 121.096026 22.045708 22.047066 15.956124 15.958505 15.956827 15.955246 15.958328 15.957301 15.955159 15.955972 15.956193 15.954462 21.398222 18.393083 18.392704 20.479780 20.496683 20.497932 17.454386 17.452622 17.459729 17.461566 17.473561 17.472138 1.857499 1.867785 2.106511 2.152005 1.770508 2.038713 1.722076 1.911585 1.918116 1.831296 1.646409 1.548394 1.569119 1.426576 1.696946 1.454858 0.998253 1.502582 1.346970 1.443687 1.382823 1.498720 1.621816 1.260566 1.332514 1.143169 1.482155 1.475325 1.471777 1.777059 1.539232 1.685992 1.785587 2.353269 1.511821 1.908775 1.479073 1.903460 1.845298 1.691423 1.704803 1.552988 1.907617 2.006118 2.671713 1.993140 2.304124 1.555734 2.054731 1.170161 1.227711 1.801975 1.619475 1.361801 1.387941 1.203958 1.361670 1.315433 1.424234 1.414184 1.286042 1.251180 1.139882 1.265197 1.371035 1.392511 1.489490 1.517487 1.291351 1.371576 1.500047 1.396638 1.616391 1.605818 1.366827 1.642343 1.593160 1.615522 1.519988 1.553683 2.446439 1.699488 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43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -100.71204 -88.09771 -88.09511 -14.03915 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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 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 26 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|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 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|26 H 1S|2S 0.74383 1.22402 0.97464 1.01026 1.08523 0.93574 1.79791 1.79016 1.79946 0.22779 0.22850 0.22792 0.86009 0.76065 0.87758 0.88403 0.73696 0.91603 0.74110 1.22727 0.97860 1.00763 1.08758 0.85907 1.79769 1.79511 1.80128 0.21119 0.21152 0.21070 0.68702 0.65590 0.73194 0.57125 0.51458 0.68763 0.74109 1.22727 0.97872 1.00725 1.08482 0.86087 1.79808 1.79501 1.80114 0.21098 0.21156 0.21072 0.69388 0.65386 0.73051 0.58024 0.51680 0.67514 1.15906 0.83124 0.81635 0.71294 0.97117 1.04412 1.11771 0.09041 0.23626 0.34605 1.15975 0.83043 0.87587 0.74710 0.99398 0.91448 1.01041 0.27030 -0.06706 0.28348 1.17438 0.81421 0.72212 0.77807 0.91469 0.78384 0.93131 0.17900 0.13802 0.24543 1.17437 0.81421 0.74025 0.62173 0.84846 0.87550 0.90057 0.13071 0.10098 0.18381 1.17439 0.81425 0.72663 0.81772 0.77909 0.97129 0.85012 0.07934 0.24393 0.20631 1.17437 0.81406 0.76699 0.27695 0.89225 0.86428 0.82238 -0.24517 -0.01143 0.07149 1.17465 0.81406 0.77597 0.64128 0.81811 0.89045 0.79769 0.22567 0.06518 0.23437 1.17444 0.81394 0.73911 0.71277 0.88008 0.79062 0.87441 0.02933 0.09257 0.20224 1.17433 0.81408 0.75135 0.53155 0.94468 0.85188 0.83449 0.16479 0.08287 0.17432 1.17439 0.81411 0.75559 0.51360 0.93383 0.86205 0.81941 0.15775 0.06241 0.12745 1.17442 0.81414 0.75553 0.52952 0.90600 0.87738 0.82065 0.01744 0.16769 0.17332 1.17439 0.81421 0.75280 0.52312 0.90427 0.86865 0.83972 0.03556 0.12800 0.21072 0.50912 0.22565 0.51131 0.20670 0.51228 0.24818 0.51103 0.25556 0.50134 0.18331 0.51175 0.20777 0.48997 0.19929 0.50810 0.20996 0.51167 0.23589 0.51574 0.25847 0.51487 0.25188 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 Cl S S N N C C C C C C C C C C H H H H H H H H H H H -0.080789 0.222944 0.222047 -0.325313 -0.018736 -0.681073 -0.390593 -0.663067 0.573825 -0.437414 -0.309518 -0.324353 -0.220593 -0.236079 -0.251447 0.265233 0.281989 0.239541 0.233406 0.315346 0.280477 0.310739 0.281935 0.252444 0.225796 0.233253 0.00000 -4.34051271e-01 -1.07996843e+00 1.80262039e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.1032 -2.7450 0.4582 2.9937 -104.5693 -106.3652 -107.8322 8.9626 -2.6358 9.5198 1.6863 -0.1096 -1.5766 8.9626 -2.6358 9.5198 22.2627 -86.0536 6.9393 12.7810 -86.4927 -32.0216 19.2830 -22.7411 -3.4938 -0.1126 -5415.6901 -1231.3513 -742.7516 -27.8259 -354.9550 -127.0217 -195.6824 -296.8785 -199.3849 -1156.9642 -1075.2849 -296.6306 -23.7362 -95.0214 -48.9550 0 -1752.4282247 9.071E-9 3.163E-5 1.2536921,-0.0815005,-1.1721917,6.6634569,-1.9596875,7.0777269 C01 [X(C10H11Cl1N2S2)] -0.4340513 -1.0799684 0.180262 @ 0.000010312 0.000011048 0.000027784 0.000036500 0.000053119 0.000004500 0.000007294 -0.000053651 0.000038600 0.000048994 -0.000046878 0.000030636 0.000086575 0.000086094 0.000018919 -0.000006210 -0.000060099 0.000037110 -0.000075472 -0.000030324 -0.000090049 -0.000098661 0.000033980 -0.000054110 -0.000007049 0.000045831 0.000015599 -0.000008255 -0.000035035 -0.000001897 0.000007429 -0.000026992 -0.000028457 -0.000010523 -0.000023006 -0.000015118 0.000005781 0.000017341 0.000006794 0.000004625 0.000006219 -0.000008282 -0.000016471 0.000001112 0.000004029 0.000007010 0.000020165 -0.000029327 0.000020626 0.000008449 -0.000007737 -0.000011357 -0.000030346 0.000003608 -0.000004049 0.000030327 0.000014043 -0.000002241 -0.000013286 0.000018760 0.000008556 -0.000018573 0.000019768 -0.000007069 -0.000016437 0.000020544 0.000001035 0.000006114 -0.000005297 -0.000001192 0.000003750 0.000005565 0.000004456 0.000012686 -0.000014475 -0.000000645 0.000018394 -0.000011510 247.70339999999987 AuxInfo=1/0/N:15,14,13,12,7,6,8,11,9,10,1,5,4,2,3/CRV:1.3,2.3,3.3,4.3,8.3,9.3,10.3,12.2/rA:26ClSSNN2CCCC3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;;;s2;s5s6;s3s4;s4;s2s3s5;s1s9;s9;s11;s12;s13s14;s6;s6;s7;s7;s8;s8;s4;s12;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2065 CBGUSER 000221504 EM64L-G09RevD.01 4-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 72 C1[X(C10H11ClN2S2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 247.70339999999987 0 1 AuxInfo=1/0/N:15,14,13,12,7,6,8,11,9,10,1,5,4,2,3/CRV:1.3,2.3,3.3,4.3,8.3,9.3,10.3,12.2/rA:26ClSSNN2CCCC3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;;;s2;s5s6;s3s4;s4;s2s3s5;s1s9;s9;s11;s12;s13s14;s6;s6;s7;s7;s8;s8;s4;s12;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-19698.inp" -scrdir="/scratch/" chk=000221504-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000221504 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 35 32 32 14 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 34.9688527 31.9720718 31.9720718 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 2 2 0 0 0 0 0 0 0 0 0 0 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 (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| 0.000271 0.000058 0.046235 0.016505 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.974130e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1249.4924240352 196 440 196 67 67 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 247.70339999999987 AuxInfo=1/0/N:15,14,13,12,7,6,8,11,9,10,1,5,4,2,3/CRV:1.3,2.3,3.3,4.3,8.3,9.3,10.3,12.2/rA:26ClSSNN2CCCC3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;;;s2;s5s6;s3s4;s4;s2s3s5;s1s9;s9;s11;s12;s13s14;s6;s6;s7;s7;s8;s8;s4;s12;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 8.176985 0.000000 5.527637 3.114631 0.000000 3.031364 5.622999 2.899421 0.000000 6.884074 2.726073 2.773607 4.042710 0.000000 9.093225 1.903218 4.341241 6.373568 2.505930 0.000000 8.172337 2.766231 4.077833 5.449550 1.486497 1.560984 0.000000 4.420538 4.709507 2.005405 1.415157 3.062003 5.378773 4.542589 0.000000 2.812052 5.843711 3.648727 1.404975 4.211839 6.457772 5.416438 2.503825 0.000000 6.695323 1.868684 1.800076 3.920046 1.299555 2.599191 2.327555 2.919497 4.259005 0.000000 1.841110 7.059813 4.852270 2.450581 5.595999 7.754532 6.731934 3.782444 1.422971 5.591354 0.000000 4.125974 5.264122 3.822723 2.483642 3.474359 5.571532 4.416371 2.993505 1.424094 3.793414 2.428736 0.000000 2.798217 7.700739 5.909134 3.751473 6.276595 8.262606 7.200329 4.982280 2.481839 6.381162 1.401903 2.835323 0.000000 4.628448 6.083611 5.088230 3.761435 4.469008 6.242222 5.080388 4.401848 2.459890 4.867925 2.787363 1.409806 2.440704 0.000000 4.119311 7.268956 6.011824 4.267463 5.801898 7.587429 6.478359 5.235584 2.863279 6.075539 2.427830 2.459425 1.414862 1.413737 0.000000 9.747452 2.482253 5.214597 7.175659 3.394057 1.100164 2.225827 6.296068 7.097003 3.495941 8.314859 6.090828 8.671353 6.551122 7.869396 0.000000 9.780345 2.470396 4.766499 6.930207 3.048019 1.101099 2.224851 5.785748 7.183879 3.144135 8.534633 6.389235 9.140195 7.163057 8.524335 1.806240 0.000000 8.773282 3.694223 4.826377 5.984350 2.124458 2.204976 1.103966 5.007482 6.008571 3.168112 7.343771 5.011565 7.818871 5.663942 7.075855 2.808619 2.422878 0.000000 8.070246 3.278464 4.576946 5.599558 2.111741 2.208582 1.108560 4.939213 5.282618 2.920076 6.479282 4.087265 6.738887 4.461251 5.850227 2.406951 3.087393 1.787832 0.000000 5.102834 4.512074 2.477213 2.121167 2.327687 4.792238 3.746789 1.100671 2.768899 2.643588 4.156931 2.767246 5.175586 4.126842 5.164507 5.708009 5.188677 4.075411 4.149775 0.000000 4.796883 5.295607 2.481949 2.080492 3.779482 5.986576 5.247784 1.097935 3.391557 3.583458 4.522759 4.040580 5.815436 5.441404 6.203567 6.980384 6.222561 5.592233 5.791030 1.817952 0.000000 2.475103 6.326850 3.389758 1.022874 4.970511 7.238321 6.404009 2.102345 2.062640 4.704543 2.581824 3.364208 3.980747 4.521092 4.779393 8.055610 7.759180 6.949632 6.585892 2.999861 2.345177 0.000000 4.994879 4.439534 3.326817 2.735215 2.410315 4.569008 3.357091 2.683549 2.183679 2.913695 3.428414 1.095750 3.930919 2.175305 3.448238 5.153268 5.343484 3.935681 3.138731 2.153336 3.737892 3.735050 0.000000 2.906929 8.702442 6.849297 4.615620 7.362625 9.324155 8.285292 5.925712 3.462969 7.423423 2.165469 3.929040 1.093904 3.441307 2.189965 9.707535 10.213213 8.908832 7.800910 6.195014 6.685384 4.662050 5.024649 0.000000 5.723924 6.009006 5.565863 4.643988 4.438023 5.898816 4.724455 5.056337 3.445079 4.988910 3.882844 2.164680 3.434756 1.095511 2.177020 6.063108 6.854470 5.260504 3.926453 4.597335 6.115297 5.483777 2.488670 4.351948 0.000000 4.975047 8.020956 7.014867 5.361589 6.640339 8.245678 7.151866 6.310761 3.957509 6.959485 3.420365 3.452609 2.176837 2.187493 1.094232 8.408773 9.223426 7.730302 6.402556 6.186435 7.288923 5.854322 4.353270 2.523457 2.520672 0.000000 C10H11ClN2S2 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 0 247.70339999999987 AuxInfo=1/0/N:15,14,13,12,7,6,8,11,9,10,1,5,4,2,3/CRV:1.3,2.3,3.3,4.3,8.3,9.3,10.3,12.2/rA:26ClSSNN2CCCC3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;;;s2;s5s6;s3s4;s4;s2s3s5;s1s9;s9;s11;s12;s13s14;s6;s6;s7;s7;s8;s8;s4;s12;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.8137591 0.2110368 0.1823309 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 7750 NPrTT= 37473 LenC2= 6731 LenP2D= 21039. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 196 RedAO= T EigKep= 7.17D-04 NBF= 196 NBsUse= 196 1.00D-06 EigRej= -1.00D+00 NBFU= 196 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 187 190 191 191 191 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 0 1 -1752.15239330247 -1751.97199014279 0.180403159681 -1752.32876214098 -0.356771998194 -1752.35136741626 -0.022605275275 -1752.42457174607 -0.073204329808 -1752.42740056239 -0.002828816324 -1752.42812934173 -0.000728779342 -1752.42818900633 -0.000059664597 -1752.42819724786 -0.000008241531 -1752.42821790659 -0.000020658729 -1752.42821691562 0.000000990973 -1752.42821833251 -0.000001416897 -1752.42821844466 -0.000000112144 -1752.42821857453 -0.000000129875 -1752.42821857815 -0.000000003616 -1752.42821857833 -0.000000000180 -1752.42821857833 -0.000000000001 -1752.42821857830 0.000000000025 -1752.42821858 18 1.746516358524e+03 -6.638125694780e+03 1.889688693643e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=190329581. IVT= 136522 IEndB= 136522 NGot= 402653184 MDV= 216146192 LenX= 216146192 LenY= 216107335 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 19306 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 26. Will process 27 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 402652724 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=190200984. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 19306 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 81 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 78 vectors produced by pass 0 Test12= 1.07D-14 1.23D-09 XBig12= 4.01D+02 1.09D+01. AX will form 78 AO Fock derivatives at one time. 78 vectors produced by pass 1 Test12= 1.07D-14 1.23D-09 XBig12= 9.76D+01 2.41D+00. 78 vectors produced by pass 2 Test12= 1.07D-14 1.23D-09 XBig12= 7.43D-01 1.20D-01. 78 vectors produced by pass 3 Test12= 1.07D-14 1.23D-09 XBig12= 4.48D-04 2.18D-03. 64 vectors produced by pass 4 Test12= 1.07D-14 1.23D-09 XBig12= 9.37D-08 2.65D-05. 10 vectors produced by pass 5 Test12= 1.07D-14 1.23D-09 XBig12= 9.84D-12 2.96D-07. 3 vectors produced by pass 6 Test12= 1.07D-14 1.23D-09 XBig12= 2.03D-15 5.37D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 389 with 81 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 171.38 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 231.719 12.437 176.338 1.348 3.054 106.078 379.409 34.272 370.680 -3.869 26.226 222.319 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1250.900S Mon Dec 4 21:54:56 2017 -100.71205 -88.09770 -88.09510 -14.03914 -14.00610 -9.98816 -9.97270 -9.96690 -9.96651 -9.94813 -9.94159 -9.92028 -9.91290 -9.91025 -9.90924 -9.19100 -7.69841 -7.69611 -7.01639 -7.00331 -7.00283 -5.72142 -5.71938 -5.71722 -5.71374 -5.70766 -5.70620 -0.88627 -0.87551 -0.80382 -0.76141 -0.72798 -0.71469 -0.69107 -0.67373 -0.65321 -0.61386 -0.56454 -0.55892 -0.54795 -0.49793 -0.48036 -0.46395 -0.44282 -0.43705 -0.42475 -0.40663 -0.40445 -0.40123 -0.38640 -0.37619 -0.36969 -0.35915 -0.34478 -0.33455 -0.32198 -0.31661 -0.31403 -0.30400 -0.29211 -0.28101 -0.26704 -0.23238 -0.22596 -0.21252 -0.20228 -0.18842 -0.04910 -0.04396 -0.04100 -0.02674 -0.02544 -0.00850 -0.00171 0.06101 0.07531 0.08309 0.09487 0.09964 0.11090 0.12248 0.12715 0.13673 0.13783 0.14285 0.15718 0.16912 0.17709 0.19242 0.20461 0.20834 0.21895 0.24121 0.24751 0.24930 0.25931 0.26726 0.26971 0.28119 0.28689 0.29741 0.30315 0.31613 0.33163 0.33595 0.33936 0.34874 0.35685 0.36234 0.37067 0.37478 0.38940 0.39335 0.39883 0.40337 0.41549 0.42142 0.43110 0.43822 0.45127 0.46719 0.48020 0.50859 0.51892 0.53057 0.55086 0.56363 0.57919 0.59123 0.59637 0.60520 0.60759 0.61330 0.63476 0.65272 0.65847 0.68089 0.69790 0.72277 0.73654 0.74597 0.76762 0.79054 0.82829 0.83111 0.85818 0.88407 0.89431 0.91529 0.92013 0.92994 0.94960 0.98964 1.00703 1.02560 1.04147 1.05564 1.11525 1.13563 1.14484 1.15615 1.18167 1.21604 1.22473 1.27132 1.32502 1.41455 1.50217 1.51040 5.10894 5.11450 5.13231 5.14714 5.16939 5.23558 5.86960 5.90437 5.91960 7.34133 7.45695 8.82418 22.25741 22.40756 22.49707 22.51400 22.53742 22.57245 22.59412 22.64448 22.66460 22.77335 31.50628 31.50780 191.57652 191.71455 217.72570 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 Cl S S N N C C C C C C C C C C H H H H H H H H H H H -0.080777 0.222907 0.222030 -0.325371 -0.018768 -0.681112 -0.390604 -0.663150 0.573919 -0.437268 -0.309532 -0.324440 -0.220630 -0.236086 -0.251453 0.265247 0.281997 0.239541 0.233411 0.315356 0.280500 0.310730 0.281997 0.252465 0.225821 0.233273 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 Cl S S N N C C C C C C C C C C -0.080777 0.222907 0.222030 -0.014641 -0.018768 -0.133868 0.082347 -0.067294 0.573919 -0.437268 -0.309532 -0.042443 0.031835 -0.010265 -0.018181 0.00000 5.22033618e-01 7.76152412e-01 7.15620009e-01 2.31719444e+02 1.24373206e+01 1.76338121e+02 1.34786078e+00 3.05354259e+00 1.06078114e+02 -6.5997 0.0016 0.0017 0.0030 2.9020 4.9005 22.0206 28.4121 46.1873 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 21.9367 28.3502 46.1737 69.5027 109.2072 110.6349 142.5434 180.3292 207.0706 236.2227 259.3888 306.7907 338.9082 382.9742 408.3292 440.5594 481.2464 510.6695 517.0661 536.2240 547.4922 575.3338 588.5420 617.9540 661.8933 672.1263 715.5973 753.2722 785.4241 829.0016 861.7679 872.7348 935.2108 936.7781 942.3169 980.0503 986.2606 1003.0747 1004.2981 1042.4229 1121.5571 1135.7222 1155.4456 1176.4023 1188.2981 1228.7062 1243.0988 1261.0549 1282.0929 1303.3099 1335.5107 1379.1834 1435.9639 1447.3464 1459.1139 1463.4495 1473.7393 1520.6478 1562.2786 1579.7392 1619.6920 2982.7817 3043.5380 3048.6802 3060.9364 3121.1497 3129.1704 3142.2405 3147.9199 3157.9159 3176.5555 3519.3565 8.3088 7.0201 6.1709 7.3104 2.3540 7.5833 5.1654 7.5770 3.3867 4.2559 8.8000 3.4819 6.8117 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