Gaussian 09 GINC-KIMIK2077 CBGUSER 000209622 EM64L-G09RevD.01 12-Nov-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 244.24919999999986 0 1 AuxInfo=1/0/N:14,16,12,13,8,9,11,15,7,10,5,6,3,4,2,1/E:(3,4)(5,6)(13,14)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.2,12.2,13.1,14.1/rA:26SSO1O1N2N2C3C3C3C3C3C3C3CC3CHHHHHHHHHH/rB:;s1;s1;;s2;s1;s7;s7;s1s2s5;;s8s11;s9s11;s11;s5s6;s15;s8;s9;s12;s13;s14;s14;s14;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-21210.inp" -scrdir="/scratch/" chk=000209622.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000209622 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 32 32 16 16 14 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 31.9720718 31.9720718 15.9949146 15.9949146 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 0 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 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 1 1 1 2 2 5 5 6 7 7 8 8 9 9 11 11 11 12 13 14 14 14 15 16 16 16 3 4 7 10 6 10 10 15 15 8 9 12 17 13 18 12 13 14 19 20 21 22 23 16 24 25 26 1.453 1.4425 1.7152 1.7752 1.7036 1.7396 1.3129 1.4319 1.332 1.4019 1.3998 1.3924 1.0977 1.3955 1.0964 1.4081 1.4047 1.4913 1.0884 1.0885 1.0985 1.1014 1.1004 1.4815 1.1022 1.1024 1.1032 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 3 3 4 4 7 6 10 2 1 1 8 7 7 12 7 7 13 1 1 2 12 12 13 8 8 11 9 9 11 11 11 11 21 21 22 5 5 6 15 15 15 24 24 25 1 1 1 1 1 1 2 5 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 16 16 16 4 7 10 7 10 10 10 15 15 8 9 9 12 17 17 13 18 18 2 5 5 13 14 14 11 19 19 11 20 20 21 22 23 22 23 23 6 16 16 24 25 26 25 26 26 119.4535 109.5066 103.5469 111.0542 107.4059 104.553 91.9209 110.3457 109.2983 119.757 120.4862 119.7477 120.3003 119.8311 119.8682 120.2454 120.1763 119.5782 125.759 121.9353 112.3006 119.5464 119.7541 120.6988 120.0606 119.9867 119.9524 120.0991 119.734 120.1667 113.1054 111.0541 111.643 106.8845 106.9394 106.8663 116.1337 119.3129 124.5532 111.1827 111.8326 110.9197 107.9034 107.0694 107.7277 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 3 4 4 10 10 3 3 4 4 7 7 10 6 6 15 15 10 10 2 2 1 1 9 9 1 1 8 8 7 7 17 17 7 7 18 18 13 13 14 14 12 12 14 14 12 12 12 13 13 13 5 5 5 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 5 5 5 5 6 6 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 11 11 11 11 11 11 11 11 11 11 11 11 11 11 15 15 15 15 15 15 7 7 7 7 7 7 10 10 10 10 10 10 6 10 10 10 10 15 15 15 15 8 8 8 8 9 9 9 9 12 12 12 12 13 13 13 13 12 12 12 12 13 13 13 13 14 14 14 14 14 14 16 16 16 16 16 16 8 9 8 9 8 9 2 5 2 5 2 5 15 1 5 1 2 6 16 5 16 12 17 12 17 13 18 13 18 11 19 11 19 11 20 11 20 8 19 8 19 9 20 9 20 21 22 23 21 22 23 24 25 26 24 25 26 2.3098 -176.5898 136.3643 -42.5352 -108.0985 73.002 17.3091 -163.5828 -109.9626 69.1455 131.9801 -48.9118 0.0545 178.9643 -0.2176 -178.9147 0.3031 -0.2752 179.6092 0.109 -179.7686 -179.179 0.5838 -0.2713 179.4915 179.17 -0.9861 0.2704 -179.8857 0.1334 179.9351 -179.6294 0.1724 -0.1321 179.9897 -179.9769 0.1449 0.006 -179.7958 179.7038 -0.098 -0.0067 179.871 -179.7016 0.1761 173.9114 -65.9164 53.2417 -6.3944 113.7778 -127.064 58.067 178.7587 -60.9554 -122.059 -1.3673 118.9186 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 139 156 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= 38590 LenC2= 6865 LenP2D= 21879. 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 Using GEDIIS/GDIIS optimizer. local minimum Step number 12 out of a maximum of 139 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00222 0.00393 0.00883 0.01014 0.01387 0.01559 0.01799 0.01910 0.02020 0.02076 0.02083 0.02109 0.02120 0.02133 0.02263 0.03944 0.05107 0.07180 0.07297 0.07518 0.07559 0.09498 0.10454 0.12606 0.14956 0.15888 0.15947 0.15997 0.16000 0.16000 0.16002 0.16024 0.16109 0.16240 0.16450 0.18865 0.21593 0.22006 0.22959 0.23485 0.24625 0.24994 0.25015 0.25067 0.25252 0.27085 0.28439 0.29674 0.33277 0.33343 0.33437 0.33469 0.33537 0.33606 0.33773 0.33942 0.34046 0.34080 0.34848 0.34992 0.35302 0.40532 0.41355 0.41846 0.44810 0.45105 0.45763 0.49504 0.56514 0.57911 0.65393 0.94223 RFO step: Lambda=-2.07133932D-07. 1 2 3 0.00156199 0.00000106 0.00000000 0.00000070 0.00000013 0.00000013 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 3.09352 3.07395 3.56429 3.61071 3.42725 3.41894 2.47690 2.67337 2.55661 2.65315 2.64998 2.66640 2.06947 2.67097 2.06852 2.68724 2.68338 2.86757 2.07145 2.07044 2.08383 2.09063 2.08865 2.83383 2.08652 2.07849 2.08651 2.14564 1.89705 1.78700 1.90178 1.89264 1.80884 1.53006 1.91492 1.89195 2.05647 2.06103 2.16443 2.04881 2.10451 2.12968 2.04762 2.10831 2.12718 2.10381 2.16434 2.01445 2.07406 2.09917 2.10984 2.11527 2.08188 2.08602 2.11599 2.08123 2.08596 1.94935 1.93655 1.94216 1.87963 1.88450 1.86828 2.07338 2.10483 2.10498 1.92461 1.92231 1.92292 1.90848 1.87690 1.90797 0.26609 -2.82380 2.64529 -0.44460 -1.62531 1.56799 0.04976 -3.13017 -2.24189 0.86136 2.02222 -1.15771 -0.00410 3.11096 0.00456 -3.10856 -0.00353 0.00002 3.14006 0.00332 -3.13672 -3.10694 0.01408 -0.02038 3.10063 3.10761 -0.02066 0.02118 -3.10709 0.00601 3.14133 -3.11468 0.02064 -0.00767 3.13731 3.12044 -0.01776 0.00615 -3.12916 3.13212 -0.00318 -0.00529 3.13291 -3.13116 0.00703 3.02857 -1.15720 0.92109 -0.12897 1.96844 -2.23645 1.02837 3.13626 -1.04076 -2.11481 -0.00691 2.09925 -0.00009 0.00027 0.00003 0.00004 -0.00005 -0.00007 0.00003 0.00006 0.00000 0.00000 0.00001 0.00002 0.00000 0.00003 0.00000 0.00003 0.00000 0.00001 0.00001 0.00000 0.00002 0.00001 0.00001 -0.00004 0.00001 0.00001 0.00000 -0.00001 0.00001 0.00005 0.00001 -0.00003 -0.00003 0.00001 -0.00003 0.00001 0.00001 -0.00003 0.00002 -0.00002 0.00001 0.00000 -0.00001 0.00000 0.00001 0.00005 -0.00007 0.00002 0.00000 -0.00002 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00002 -0.00002 0.00004 0.00002 0.00002 -0.00001 -0.00001 0.00000 -0.00001 0.00002 0.00002 0.00002 0.00002 -0.00002 -0.00002 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00002 -0.00001 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 -0.00006 0.00009 0.00020 0.00041 -0.00013 -0.00002 -0.00019 -0.00001 -0.00003 -0.00008 -0.00011 0.00006 -0.00002 0.00007 -0.00002 -0.00002 -0.00005 -0.00006 -0.00003 -0.00002 0.00002 0.00001 0.00001 -0.00013 0.00000 0.00002 0.00000 -0.00013 0.00020 0.00020 0.00019 -0.00039 -0.00011 -0.00005 0.00008 0.00010 -0.00008 -0.00011 0.00020 -0.00010 0.00014 -0.00005 -0.00008 0.00010 -0.00001 0.00020 -0.00022 0.00001 0.00012 -0.00011 -0.00002 -0.00006 0.00007 -0.00001 -0.00007 0.00005 0.00002 0.00009 0.00000 0.00006 -0.00007 -0.00009 -0.00001 -0.00015 -0.00002 0.00017 0.00011 0.00008 0.00005 -0.00012 0.00001 -0.00013 -0.00025 -0.00060 -0.00009 -0.00044 -0.00050 -0.00085 0.00133 0.00116 0.00158 0.00141 0.00158 0.00141 0.00029 -0.00019 -0.00003 -0.00007 -0.00023 0.00050 0.00036 -0.00051 -0.00038 -0.00003 -0.00031 0.00033 0.00005 0.00008 0.00014 -0.00028 -0.00022 -0.00022 -0.00017 0.00007 0.00011 0.00012 0.00015 0.00006 0.00009 0.00008 0.00003 -0.00001 -0.00005 -0.00003 -0.00006 0.00006 0.00003 -0.00006 -0.00008 -0.00005 -0.00014 -0.00017 -0.00013 0.00005 0.00003 -0.00005 -0.00008 -0.00011 -0.00019 -0.00006 0.00030 0.00007 0.00006 -0.00010 -0.00021 0.00010 0.00021 -0.00001 0.00002 0.00004 0.00001 0.00000 0.00003 0.00001 0.00007 0.00001 0.00005 0.00002 0.00002 0.00002 0.00003 0.00001 -0.00006 0.00002 0.00001 -0.00001 -0.00001 0.00007 0.00024 -0.00017 -0.00006 -0.00006 0.00012 -0.00009 -0.00006 0.00012 -0.00015 0.00003 -0.00005 0.00006 0.00000 -0.00002 -0.00007 0.00008 0.00016 -0.00017 0.00000 -0.00004 -0.00003 0.00007 0.00005 0.00000 -0.00005 0.00002 -0.00001 -0.00001 -0.00001 0.00002 0.00002 -0.00003 0.00001 -0.00002 0.00002 -0.00010 0.00008 0.00002 0.00009 -0.00006 -0.00002 -0.00003 0.00000 0.00138 0.00145 0.00128 0.00135 0.00111 0.00118 -0.00009 -0.00043 -0.00020 -0.00054 0.00005 -0.00029 -0.00011 -0.00014 0.00017 0.00014 -0.00018 0.00009 0.00044 0.00004 -0.00032 -0.00029 0.00000 -0.00037 -0.00007 0.00020 0.00013 0.00027 0.00020 0.00029 0.00026 -0.00001 -0.00004 -0.00009 -0.00015 -0.00002 -0.00008 -0.00012 -0.00010 -0.00008 -0.00005 0.00002 0.00008 -0.00002 0.00004 -0.00063 -0.00065 -0.00065 -0.00058 -0.00061 -0.00060 -0.00020 -0.00015 -0.00014 0.00016 0.00021 0.00023 -0.00012 0.00039 0.00026 0.00047 -0.00023 -0.00024 -0.00009 0.00020 -0.00004 -0.00005 -0.00007 0.00007 -0.00002 0.00010 -0.00001 0.00005 -0.00004 -0.00001 0.00000 -0.00001 0.00004 0.00003 0.00002 -0.00019 0.00002 0.00003 0.00000 -0.00014 0.00027 0.00045 0.00002 -0.00044 -0.00017 0.00008 -0.00001 0.00004 0.00004 -0.00026 0.00023 -0.00015 0.00020 -0.00005 -0.00010 0.00003 0.00007 0.00036 -0.00039 0.00001 0.00008 -0.00013 0.00005 -0.00001 0.00007 -0.00006 -0.00005 0.00004 0.00001 0.00008 0.00003 0.00008 -0.00010 -0.00008 -0.00003 -0.00012 -0.00012 0.00024 0.00013 0.00017 -0.00002 -0.00013 -0.00002 -0.00013 0.00113 0.00085 0.00119 0.00091 0.00061 0.00033 0.00124 0.00073 0.00138 0.00087 0.00163 0.00113 0.00018 -0.00034 0.00014 0.00007 -0.00040 0.00059 0.00081 -0.00047 -0.00070 -0.00032 -0.00031 -0.00004 -0.00003 0.00028 0.00027 -0.00001 -0.00002 0.00007 0.00009 0.00005 0.00007 0.00003 0.00000 0.00004 0.00002 -0.00005 -0.00007 -0.00008 -0.00010 0.00000 0.00002 0.00003 0.00006 -0.00068 -0.00074 -0.00070 -0.00072 -0.00077 -0.00073 -0.00015 -0.00012 -0.00019 0.00008 0.00011 0.00004 3.09341 3.07434 3.56455 3.61118 3.42702 3.41871 2.47681 2.67358 2.55658 2.65310 2.64991 2.66648 2.06945 2.67107 2.06851 2.68729 2.68334 2.86756 2.07145 2.07044 2.08387 2.09067 2.08867 2.83364 2.08654 2.07853 2.08651 2.14550 1.89732 1.78745 1.90180 1.89220 1.80867 1.53014 1.91492 1.89199 2.05651 2.06077 2.16466 2.04866 2.10471 2.12963 2.04752 2.10834 2.12725 2.10417 2.16395 2.01446 2.07414 2.09904 2.10989 2.11526 2.08195 2.08596 2.11594 2.08127 2.08597 1.94943 1.93658 1.94225 1.87954 1.88443 1.86825 2.07326 2.10471 2.10522 1.92474 1.92248 1.92290 1.90835 1.87688 1.90784 0.26722 -2.82295 2.64648 -0.44369 -1.62471 1.56831 0.05100 -3.12944 -2.24051 0.86224 2.02386 -1.15658 -0.00392 3.11063 0.00470 -3.10849 -0.00394 0.00061 3.14087 0.00285 -3.13741 -3.10726 0.01376 -0.02042 3.10060 3.10789 -0.02039 0.02117 -3.10711 0.00608 3.14142 -3.11463 0.02071 -0.00764 3.13731 3.12049 -0.01775 0.00610 -3.12923 3.13204 -0.00329 -0.00529 3.13293 -3.13113 0.00709 3.02788 -1.15794 0.92039 -0.12969 1.96767 -2.23719 1.02822 3.13614 -1.04095 -2.11473 -0.00681 2.09929 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000269 0.000031 0.006855 0.001562 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.615241e-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 1 1 1 2 2 5 5 6 7 7 8 8 9 9 11 11 11 12 13 14 14 14 15 16 16 16 3 4 7 10 6 10 10 15 15 8 9 12 17 13 18 12 13 14 19 20 21 22 23 16 24 25 26 1.637 1.6267 1.8861 1.9107 1.8136 1.8092 1.3107 1.4147 1.3529 1.404 1.4023 1.411 1.0951 1.4134 1.0946 1.422 1.42 1.5175 1.0962 1.0956 1.1027 1.1063 1.1053 1.4996 1.1041 1.0999 1.1041 -DE/DX = -0.0001|-DE/DX = 0.0003|-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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 3 3 3 4 4 7 6 10 2 1 1 8 7 7 12 7 7 13 1 1 2 12 12 13 8 8 11 9 9 11 11 11 11 21 21 22 5 5 6 15 15 15 24 24 25 1 1 1 1 1 1 2 5 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 16 16 16 4 7 10 7 10 10 10 15 15 8 9 9 12 17 17 13 18 18 2 5 5 13 14 14 11 19 19 11 20 20 21 22 23 22 23 23 6 16 16 24 25 26 25 26 26 122.936 108.6931 102.3875 108.9641 108.4403 103.6389 87.666 109.717 108.4005 117.8268 118.0884 124.0127 117.3879 120.5793 122.0218 117.32 120.7972 121.8783 120.5395 124.0076 115.4197 118.835 120.2738 120.885 121.1961 119.2828 119.5202 121.2372 119.2459 119.5166 111.6896 110.9564 111.2778 107.6951 107.9741 107.0445 118.796 120.5978 120.6062 110.2723 110.1402 110.1752 109.3479 107.5383 109.3187 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 3 3 4 4 10 10 3 3 4 4 7 7 10 6 6 15 15 10 10 2 2 1 1 9 9 1 1 8 8 7 7 17 17 7 7 18 18 13 13 14 14 12 12 14 14 12 12 12 13 13 13 5 5 5 6 6 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 5 5 5 5 6 6 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 11 11 11 11 11 11 11 11 11 11 11 11 11 11 15 15 15 15 15 7 7 7 7 7 7 10 10 10 10 10 10 6 10 10 10 10 15 15 15 15 8 8 8 8 9 9 9 9 12 12 12 12 13 13 13 13 12 12 12 12 13 13 13 13 14 14 14 14 14 14 16 16 16 16 16 8 9 8 9 8 9 2 5 2 5 2 5 15 1 5 1 2 6 16 5 16 12 17 12 17 13 18 13 18 11 19 11 19 11 20 11 20 8 19 8 19 9 20 9 20 21 22 23 21 22 23 24 25 26 24 25 15.2456 -161.7919 151.5639 -25.4736 -93.1236 89.839 2.8511 -179.3457 -128.4508 49.3525 115.8649 -66.3318 -0.2348 178.245 0.2611 -178.1076 -0.2024 0.0012 179.9122 0.1903 -179.7206 -178.0143 0.8065 -1.1676 177.6532 178.0527 -1.1839 1.2137 -178.023 0.3446 179.985 -178.458 1.1825 -0.4397 179.7545 178.7881 -1.0177 0.3522 -179.2874 179.4572 -0.1824 -0.303 179.5023 -179.4024 0.4029 173.5241 -66.3029 52.7744 -7.3894 112.7835 -128.1392 58.9211 179.6945 -59.6311 -121.1696 -0.3962 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 244.24919999999986 AuxInfo=1/0/N:14,16,12,13,8,9,11,15,7,10,5,6,3,4,2,1/E:(3,4)(5,6)(13,14)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.2,12.2,13.1,14.1/rA:26SSO1O1N2N2C3C3C3C3C3C3C3CC3CHHHHHHHHHH/rB:;s1;s1;;s2;s1;s7;s7;s1s2s5;;s8s11;s9s11;s11;s5s6;s15;s8;s9;s12;s13;s14;s14;s14;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.128410 0.000000 1.452991 3.160846 0.000000 1.442498 3.950175 2.500640 0.000000 2.709345 2.546230 3.761936 3.234315 0.000000 4.232173 1.703645 4.654305 4.896750 2.346245 0.000000 1.715211 4.274409 2.591812 2.607768 3.159107 5.058054 0.000000 2.700740 4.930166 2.900649 3.774269 4.254259 5.841363 1.401867 0.000000 2.708812 5.063938 3.885970 3.088529 3.239940 5.465570 1.399826 2.423248 0.000000 1.775194 1.739630 2.543791 2.600794 1.312874 2.475359 2.761059 3.727659 3.382434 0.000000 4.520157 6.709283 5.184053 5.211841 5.215204 7.150972 2.805064 2.426073 2.426281 5.268585 0.000000 3.997325 6.129862 4.290822 4.936248 5.162892 6.841408 2.423591 1.392432 2.798997 4.888001 1.408086 0.000000 4.004950 6.240469 5.013781 4.434737 4.364459 6.524519 2.423797 2.798347 1.395483 4.631509 1.404743 2.430396 0.000000 6.011340 8.103046 6.630376 6.664059 6.543732 8.437376 4.296314 3.787736 3.796265 6.700603 1.491289 2.508164 2.517185 0.000000 3.959525 2.485253 4.762902 4.497208 1.431942 1.331983 4.496371 5.443444 4.589359 2.254187 6.375636 6.307199 5.586334 7.615597 0.000000 5.218787 3.934436 6.160240 5.611453 2.514462 2.491480 5.495501 6.464985 5.256929 3.632610 6.939726 7.122206 6.044928 8.014442 1.481503 0.000000 2.850228 4.780240 2.472789 4.044953 4.691411 5.925063 2.168176 1.097656 3.417725 3.899798 3.421128 2.160100 3.895988 4.666940 5.771365 6.939884 0.000000 2.870614 5.026424 4.254218 2.831726 2.906672 5.246864 2.169033 3.419264 1.096444 3.294040 3.417581 3.895438 2.158721 4.674243 4.244100 4.781890 4.325853 0.000000 4.854407 6.815893 4.891074 5.861135 6.097647 7.592107 3.409559 2.153724 3.887429 5.742092 2.167442 1.088436 3.417569 2.714485 7.163109 7.997644 2.483090 4.983870 0.000000 4.862486 6.988316 5.987322 5.095553 4.860225 7.075043 3.407846 3.886795 2.153790 5.347143 2.166737 3.419557 1.088459 2.734434 6.001931 6.221064 4.984428 2.476562 4.321050 0.000000 6.529295 8.577219 7.323651 7.042384 6.755653 8.737095 4.839232 4.595121 4.041104 7.100944 2.171737 3.441260 2.649776 1.098521 7.787142 7.999933 5.561945 4.726421 3.786101 2.407357 0.000000 6.480178 8.806284 6.992520 7.052970 7.355891 9.284975 4.799325 4.165533 4.410663 7.390903 2.148771 2.865599 3.209082 1.101415 8.505296 8.985557 4.939749 5.302217 2.840657 3.437038 1.767115 0.000000 6.498466 8.272582 6.990559 7.323942 6.872257 8.555654 4.810800 4.119503 4.475405 7.024526 2.155297 2.789794 3.290734 1.100399 7.809939 8.183119 4.866671 5.392723 2.694751 3.564712 1.766925 1.768415 0.000000 5.442679 4.528204 6.427750 5.947590 2.813952 3.225038 5.371199 6.232552 4.982773 4.007704 6.380272 6.689182 5.540606 7.316895 2.142351 1.102167 6.808282 4.614813 7.533285 5.634253 7.236585 8.337137 7.420702 0.000000 6.094230 4.306945 6.898109 6.530811 3.447047 2.648084 6.463835 7.358183 6.314323 4.404595 7.909350 8.029236 7.083451 8.951974 2.150544 1.102381 7.746834 5.874800 8.848565 7.268830 8.949256 9.944984 9.038887 1.782425 0.000000 5.445324 4.515397 6.533784 5.555606 2.830138 3.206258 5.776833 6.898054 5.367186 4.011765 7.249992 7.558669 6.190379 8.325067 2.139864 1.103188 7.450553 4.688847 8.509011 6.238067 8.214150 9.264100 8.615577 1.773585 1.781258 0.000000 0.7249551 0.2839877 0.2387555 -14.04533 -10.00270 -9.99318 -9.94872 -9.94372 -9.93855 -9.93840 -9.92798 -9.92790 -9.91837 -9.90901 -7.93692 -7.77583 -5.95651 -5.95360 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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|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -88.33354 -88.17318 -18.75577 -18.75150 -14.05213 -14.04533 -10.00270 -9.99318 -9.94872 -9.94372 -9.93855 -9.93840 -9.92798 -9.92790 -9.91837 -9.90901 -7.93692 -7.77583 -5.95651 -5.95360 -5.95229 -5.79833 -5.79209 -5.78702 -1.09832 -0.97538 -0.97310 -0.84802 -0.82410 -0.77314 -0.75892 -0.71004 -0.69813 -0.67562 -0.64648 -0.59143 -0.58224 -0.55172 -0.53821 -0.51423 -0.46643 -0.45371 -0.44229 -0.43570 -0.42953 -0.41882 -0.40398 -0.40184 -0.39908 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1.22128 -0.07253 0.12098 -0.14466 0.68267 -0.18107 -0.09889 0.35414 0.26502 0.02235 -0.15031 -0.05994 -0.02929 -0.04171 -0.03965 0.03491 -0.00004 -0.05012 -0.07266 -0.06205 -0.03145 -0.11071 -0.02987 -0.00748 -0.00025 0.02810 -0.11021 0.00725 0.00219 0.00175 -0.01690 0.00713 -0.00918 0.01041 -0.01360 -0.01346 1 S 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 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 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 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 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 0.74088 1.22759 0.97497 1.00574 1.13829 0.45548 1.80003 1.79977 1.80102 0.20812 0.20831 0.20685 0.75639 0.74531 0.76720 0.47574 0.42388 0.18982 0.74117 1.22715 0.97987 1.00523 1.13057 0.81193 1.79573 1.79561 1.80239 0.21060 0.21032 0.20911 0.67424 0.67783 0.76422 0.41811 0.37318 0.58035 1.13251 0.85908 0.95317 1.02872 1.24134 1.14282 1.03235 0.47143 0.40011 0.32100 1.13255 0.85904 0.95808 1.02946 1.24021 1.15911 1.00789 0.44631 0.40536 0.28624 1.15981 0.83025 0.88835 0.76515 0.99333 0.91937 0.99781 0.18570 -0.01596 0.26498 1.16007 0.82994 0.90659 0.89681 1.04240 0.86075 0.94308 0.35073 0.16571 0.25407 1.17418 0.81391 0.74340 0.52497 0.86045 0.88977 0.94274 0.00418 0.10109 0.05247 1.17438 0.81399 0.75509 0.53814 0.88369 0.83132 0.90160 0.00434 0.19498 0.15676 1.17439 0.81399 0.75856 0.51868 0.90561 0.80501 0.90292 0.07067 0.09645 0.13891 1.17438 0.81376 0.77939 0.63100 0.87751 0.89933 0.85451 0.23247 0.06976 0.21213 1.17443 0.81399 0.76600 0.36715 0.88100 0.80738 0.88886 -0.05625 0.04023 -0.16744 1.17435 0.81404 0.75178 0.54393 0.89813 0.82918 0.90573 0.13722 0.13879 0.14646 1.17436 0.81403 0.75306 0.54373 0.88604 0.84024 0.90417 0.10793 0.23388 0.16763 1.17415 0.81431 0.72405 0.72840 0.89439 0.91910 0.94071 0.15936 0.21041 0.25082 1.17453 0.81408 0.79755 0.26259 0.80102 0.90028 0.82278 0.15020 -0.06702 0.10914 1.17414 0.81435 0.72635 0.70871 0.95074 0.87611 0.92926 0.21261 0.14982 0.19836 0.50706 0.20412 0.50889 0.21615 0.51712 0.23224 0.51756 0.23087 0.51253 0.25509 0.50757 0.24946 0.50885 0.25387 0.50463 0.24709 0.50435 0.24374 0.50401 0.24387 -3.8238 -5.6300 -0.0374 6.8058 -94.9031 -114.9479 -108.9423 -1.1529 5.4896 -5.7387 11.3613 -8.6835 -2.6779 -1.1529 5.4896 -5.7387 -141.3392 -76.9884 60.3693 -16.6168 -26.6193 28.3395 -35.6000 -21.2124 29.1652 -6.5705 -4224.8208 -1425.4458 -633.2521 112.7064 242.3368 -56.3941 102.6673 131.9591 83.3022 -890.4360 -807.9349 -370.3337 -31.0962 55.8697 6.4560 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 0 244.24919999999986 AuxInfo=1/0/N:14,16,12,13,8,9,11,15,7,10,5,6,3,4,2,1/E:(3,4)(5,6)(13,14)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.2,12.2,13.1,14.1/rA:26SSO1O1N2N2C3C3C3C3C3C3C3CC3CHHHHHHHHHH/rB:;s1;s1;;s2;s1;s7;s7;s1s2s5;;s8s11;s9s11;s11;s5s6;s15;s8;s9;s12;s13;s14;s14;s14;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.230669 0.000000 1.637022 3.182440 0.000000 1.626662 4.357308 2.867315 0.000000 2.858358 2.650865 4.022594 3.369351 0.000000 4.390582 1.813622 4.815469 5.231664 2.382339 0.000000 1.886140 4.359373 2.866451 2.863159 3.532766 5.273313 0.000000 2.828602 4.697013 3.103629 4.085746 4.473762 5.772417 1.403987 0.000000 2.831018 5.354078 4.124464 3.149052 3.836692 5.932587 1.402311 2.477960 0.000000 1.910707 1.809226 2.769953 2.874561 1.310717 2.509038 2.984614 3.767387 3.734582 0.000000 4.679104 6.725004 5.420172 5.419985 5.695448 7.367247 2.793592 2.468132 2.468947 5.486919 0.000000 4.139388 5.932837 4.499089 5.217854 5.469371 6.822112 2.405140 1.411000 2.839033 4.975582 1.422028 0.000000 4.142543 6.460142 5.248176 4.533353 4.969414 6.957254 2.404906 2.837974 1.413415 4.952242 1.419982 2.446679 0.000000 6.196329 8.125958 6.883452 6.886967 7.062603 8.675079 4.311017 3.853777 3.860031 6.942110 1.517453 2.549613 2.555613 0.000000 4.081573 2.582362 4.951670 4.674394 1.414689 1.352901 4.780098 5.519307 5.146352 2.229458 6.769579 6.471927 6.161717 8.057737 0.000000 5.382534 4.037284 6.400994 5.752268 2.531763 2.478913 5.880247 6.675658 5.965006 3.638597 7.543793 7.458004 6.837965 8.700127 1.499598 0.000000 2.932695 4.326531 2.617274 4.385156 4.737224 5.639360 2.175967 1.095116 3.459476 3.796782 3.470311 2.197469 3.932532 4.745428 5.643759 6.931001 0.000000 2.941359 5.505869 4.453559 2.716350 3.626114 5.922928 2.176349 3.460898 1.094616 3.740664 3.469294 3.933251 2.197742 4.751491 4.985834 5.678747 4.348004 0.000000 4.997545 6.487978 5.079692 6.181817 6.336307 7.437923 3.402297 2.169224 3.935168 5.769338 2.181709 1.096165 3.440434 2.750364 7.226766 8.232411 2.528059 5.029316 0.000000 5.001309 7.326214 6.226433 5.133424 5.554167 7.654394 3.401206 3.933594 2.170552 5.731545 2.179390 3.440255 1.095631 2.760845 6.724966 7.209639 5.028082 2.526974 4.346702 0.000000 6.688969 8.695871 7.568231 7.182776 7.324802 9.086688 4.832006 4.646317 4.075264 7.376340 2.180710 3.469633 2.664867 1.102717 8.329148 8.816195 5.624180 4.781233 3.818518 2.411173 0.000000 6.658018 8.768666 7.184043 7.315829 7.869610 9.479716 4.814471 4.230812 4.469674 7.620372 2.174272 2.910805 3.241586 1.106316 8.922763 9.654842 5.018830 5.368095 2.884334 3.456270 1.783686 0.000000 6.685313 8.220982 7.277492 7.551921 7.313337 8.691749 4.824034 4.178197 4.543009 7.209659 2.177511 2.825623 3.332413 1.105267 8.157818 8.758254 4.944837 5.476643 2.724016 3.600418 1.786004 1.778307 0.000000 5.614150 4.626196 6.741847 6.032010 2.832869 3.207332 5.752723 6.499639 5.669691 4.013412 7.035144 7.092126 6.350278 8.066068 2.148326 1.104140 6.882264 5.440933 7.856292 6.630203 8.106072 9.073589 8.073387 0.000000 6.217503 4.347044 7.063233 6.682565 3.437398 2.570512 6.777115 7.456856 6.965863 4.371411 8.419927 8.246045 7.810968 9.545612 2.143454 1.099892 7.607770 6.739230 8.941369 8.214822 9.700413 10.508975 9.515140 1.798216 0.000000 5.599619 4.619170 6.737427 5.653766 2.836092 3.201215 6.232138 7.197769 6.176176 4.013625 7.994572 8.013969 7.123347 9.175843 2.147097 1.104134 7.514544 5.698635 8.871306 7.396217 9.208201 10.114925 9.342318 1.781287 1.797886 0.000000 0.6726917 0.2534988 0.2267982 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= 186 186 186 186 189 MxSgAt= 26 MxSgA2= 26. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F 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= 38590 LenC2= 6778 LenP2D= 21339. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 196 RedAO= T EigKep= 8.49D-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= 184 184 184 185 185 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 0 1 -1441.25497197717 -1440.91291974711 0.342052230060 -1441.64672133732 -0.733801590211 -1441.70608856811 -0.059367230791 -1441.84931200524 -0.143223437129 -1441.86985948214 -0.020547476900 -1441.87388347337 -0.004023991229 -1441.87430326422 -0.000419790857 -1441.87436406711 -0.000060802884 -1441.87437105664 -0.000006989528 -1441.87432450169 0.000046554946 -1441.87432402639 0.000000475295 -1441.87432502738 -0.000001000984 -1441.87432515166 -0.000000124284 -1441.87432522126 -0.000000069597 -1441.87432522316 -0.000000001902 -1441.87432522327 -0.000000000108 -1441.87432522334 -0.000000000069 -1441.87432522331 0.000000000032 -1441.87432522334 -0.000000000037 -1441.87432522 20 1.438800985947e+03 -6.081336038923e+03 1.858306123218e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=190329261. IVT= 136202 IEndB= 136202 NGot= 402653184 MDV= 216146512 LenX= 216146512 LenY= 216107655 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 19306 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.50441179e+00 -2.21499313e+00 -1.47323751e-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 16 16 8 8 7 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 -0.010794269 -0.107361992 -0.020605229 0.013694814 0.044101933 -0.041133580 0.007106351 0.106882961 -0.152261180 0.029212488 0.078064698 0.178348255 0.005309192 -0.020020935 0.011043887 0.020038280 -0.024063124 0.000638466 -0.057066705 -0.036984817 -0.001601065 0.007503750 0.012243782 -0.015513278 0.012307593 0.000033636 0.015527039 0.015456120 -0.039600785 0.007578947 -0.004814514 -0.003639594 -0.000442091 -0.001346691 -0.000723933 0.001492323 0.000291676 0.000154187 0.000907018 -0.012002272 -0.007179269 0.000218013 -0.023943461 0.006541279 0.015018982 0.007078321 -0.011818898 0.002746235 0.001545478 -0.000213850 0.001571441 0.000295914 0.001112956 -0.001088920 -0.002860429 0.000450589 -0.003603780 -0.001291382 -0.002605280 0.003007053 0.001236317 -0.001238473 0.003120666 -0.002904507 0.002178115 -0.000598242 -0.000526794 -0.001075084 -0.003524168 -0.002162034 0.000689778 -0.000261119 -0.000422701 0.002623433 -0.001428379 -0.000940533 0.001448691 0.000842706 0.178348255 0.035725078 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1441.95622007574 -1441.95624488671 -0.000024810962 -1441.95623914835 0.000005738359 -1441.95624568072 -0.000006532375 -1441.95624566151 0.000000019214 -1441.95624584193 -0.000000180419 -1441.95624584620 -0.000000004269 -1441.95624584661 -0.000000000417 -1441.95624584665 -0.000000000035 -1441.95624584667 -0.000000000026 -1441.95624585 10 1.436845378293e+03 -5.970519253190e+03 1.804499793045e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=190329261. IVT= 136202 IEndB= 136202 NGot= 402653184 MDV= 216146512 LenX= 216146512 LenY= 216107655 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 19306 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -88.310278 -88.171721 -18.775703 -18.772287 -14.057584 -14.053407 -10.013541 -10.006221 -9.969437 -9.949817 -9.945031 -9.944666 -9.936233 -9.936154 -9.920031 -9.914448 -7.901962 -7.770887 -5.921604 -5.920166 -5.919068 -5.793395 -5.788469 -5.782207 -0.982533 -0.957019 -0.888612 -0.833845 -0.817506 -0.757285 -0.742385 -0.710720 -0.687253 -0.668044 -0.636492 -0.584249 -0.580624 -0.550468 -0.527093 -0.491902 -0.462087 -0.450936 -0.438712 -0.431906 -0.427521 -0.413533 -0.409303 -0.402061 -0.397427 -0.378831 -0.373821 -0.364089 -0.360107 -0.349889 -0.344716 -0.331443 -0.305540 -0.297343 -0.270900 -0.264360 -0.260371 -0.258752 -0.255031 -0.248198 -0.245577 -0.243014 -0.120181 -0.090952 -0.085236 -0.070243 -0.070156 -0.041212 -0.036945 -0.007491 0.011756 0.054464 0.067580 0.076205 0.092208 0.097550 0.115211 0.127904 0.131531 0.133847 0.139976 0.143805 0.158019 0.159048 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121.096112 29.118979 29.119109 22.046957 22.045499 15.951966 15.956335 15.953272 15.956787 15.954539 15.954729 15.954773 15.955229 15.955412 15.955889 18.406618 18.395117 17.468950 17.474932 17.475992 17.457856 17.462348 17.473461 2.505920 1.942987 2.841138 2.209989 1.538231 2.063209 1.722810 1.624717 2.072390 1.815424 1.848658 1.483040 1.938155 1.668032 1.639315 1.661532 1.891351 1.397888 1.528821 1.644639 1.293113 1.489769 1.180283 2.473574 0.927471 1.432906 1.209738 1.196276 1.678731 1.049845 1.551458 1.348238 2.064639 1.692941 1.691535 1.864571 2.061181 1.408533 1.462351 2.220128 2.253009 2.145295 2.032346 2.853586 2.398408 1.406229 2.379514 2.048603 2.540262 2.775126 2.806306 2.691411 1.803413 1.115599 1.232956 1.190534 1.145064 1.092253 1.160006 1.171183 1.247446 1.356264 1.323367 1.295883 1.416950 1.059432 0.891952 1.316319 1.586738 1.530237 1.322636 1.007014 1.178671 1.248845 1.266768 1.501508 1.523001 1.771909 1.730743 1.839094 1.488791 1.981339 1.850408 1.604267 1.965213 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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|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -88.31028 -88.17172 -18.77570 -18.77229 -14.05758 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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 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 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 0.74103 1.22737 0.97808 1.00464 1.12267 0.66052 1.79767 1.79689 1.79676 0.20948 0.20931 0.20762 0.70526 0.69583 0.71259 0.50545 0.46650 0.25543 0.74122 1.22708 0.98080 1.00505 1.13481 0.83312 1.79620 1.79549 1.79911 0.21095 0.21075 0.21001 0.67257 0.66836 0.71572 0.50797 0.46184 0.53458 1.13287 0.85890 0.97924 1.01814 1.24111 1.08092 0.93637 0.50474 0.42288 0.35883 1.13289 0.85887 0.98279 1.01945 1.24189 1.18045 0.82907 0.49246 0.47272 0.28924 1.15981 0.83027 0.89178 0.74714 0.93822 0.91598 1.06015 0.14595 -0.00887 0.25404 1.16030 0.82975 0.92139 0.91701 0.97011 0.82646 0.95995 0.35047 0.21940 0.23017 1.17445 0.81389 0.74764 0.57284 0.78607 0.84058 0.94407 0.03344 0.15541 -0.02231 1.17439 0.81405 0.75571 0.53852 0.88058 0.81080 0.92112 0.04259 0.19125 0.12423 1.17440 0.81404 0.75703 0.54168 0.88848 0.78969 0.93194 0.07070 0.12972 0.13993 1.17464 0.81376 0.77363 0.69355 0.82047 0.85674 0.82948 0.21244 0.08622 0.21020 1.17447 0.81404 0.76344 0.38970 0.87171 0.78337 0.90209 -0.04847 0.09455 -0.19506 1.17440 0.81406 0.75295 0.55558 0.88195 0.80450 0.92327 0.10960 0.16819 0.14608 1.17441 0.81405 0.75441 0.55185 0.87649 0.81070 0.91944 0.11854 0.23075 0.14151 1.17418 0.81433 0.72332 0.73506 0.88046 0.91576 0.93958 0.15520 0.20984 0.25011 1.17456 0.81410 0.79836 0.27758 0.80375 0.88214 0.82574 0.13672 -0.02894 0.09013 1.17416 0.81435 0.72757 0.71298 0.93966 0.87399 0.93169 0.19917 0.15085 0.19869 0.50618 0.20323 0.50631 0.20747 0.51374 0.24036 0.51424 0.23907 0.51053 0.25938 0.50578 0.25185 0.50702 0.25693 0.50390 0.25034 0.50497 0.24221 0.50347 0.24523 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 S S O O N N C C C C C C C C C C H H H H H H H H H H 0.906897 0.494369 -0.533998 -0.499846 0.065533 -0.385017 -0.046104 -0.253232 -0.237615 -0.471125 0.450170 -0.330577 -0.392147 -0.797830 0.225867 -0.723126 0.290590 0.286218 0.245904 0.246689 0.230088 0.242366 0.236042 0.245761 0.252824 0.251299 0.00000 -1.60772552e+00 -2.20224562e+00 -1.73491741e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -4.0864 -5.5975 -0.4410 6.9445 -92.3567 -116.7674 -109.4694 -1.7370 5.0491 -6.0001 13.8411 -10.5696 -3.2716 -1.7370 5.0491 -6.0001 -130.2959 -66.7182 50.5660 -10.7271 -35.5625 34.0589 -42.0399 -15.0713 27.0910 -10.4033 -4472.9744 -1402.3800 -788.3859 147.2099 295.8043 -4.8946 48.0967 155.5245 10.6454 -942.0826 -897.1114 -398.1044 -56.9929 70.6489 38.7598 0 -1441.9562458 6.612E-9 6.005E-5 10.2905455,-7.8582153,-2.4323302,-1.2914268,3.7538978,-4.4608935 C01 [X(C10H10N2O2S2)] -1.6077255 -2.2022456 -0.1734917 @ -0.000045850 0.000011119 -0.000342519 -0.000014876 -0.000067819 0.000067214 -0.000016994 -0.000035828 0.000079193 0.000053910 0.000072172 0.000246354 -0.000054100 0.000033400 0.000097457 -0.000025396 0.000068558 0.000001386 -0.000048882 -0.000029270 -0.000017027 0.000043541 0.000011435 -0.000021524 0.000044361 0.000019688 0.000024286 0.000072861 -0.000014716 -0.000131005 -0.000004500 -0.000015526 0.000034963 -0.000001601 -0.000005349 -0.000019519 -0.000023832 0.000000462 -0.000008325 0.000017616 0.000008760 -0.000014642 0.000095461 -0.000071669 -0.000017717 -0.000053288 0.000044153 -0.000018145 -0.000007661 -0.000008763 -0.000005568 -0.000001563 0.000014214 -0.000003626 -0.000006726 -0.000011933 -0.000005259 -0.000003185 0.000005114 0.000004152 -0.000006064 -0.000008607 0.000013793 -0.000013963 0.000004049 0.000003320 -0.000006814 -0.000008666 -0.000004860 0.000001044 -0.000012254 0.000016582 0.000005213 -0.000012998 0.000016600 0.000001289 0.000010275 0.000004435 244.24919999999986 AuxInfo=1/0/N:14,16,12,13,8,9,11,15,7,10,5,6,3,4,2,1/E:(3,4)(5,6)(13,14)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.2,12.2,13.1,14.1/rA:26SSO1O1N2N2C3C3C3C3C3C3C3CC3CHHHHHHHHHH/rB:;s1;s1;;s2;s1;s7;s7;s1s2s5;;s8s11;s9s11;s11;s5s6;s15;s8;s9;s12;s13;s14;s14;s14;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2077 CBGUSER 000209622 EM64L-G09RevD.01 12-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 72 C1[X(C10H10N2O2S2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 244.24919999999986 0 1 AuxInfo=1/0/N:14,16,12,13,8,9,11,15,7,10,5,6,3,4,2,1/E:(3,4)(5,6)(13,14)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.2,12.2,13.1,14.1/rA:26SSO1O1N2N2C3C3C3C3C3C3C3CC3CHHHHHHHHHH/rB:;s1;s1;;s2;s1;s7;s7;s1s2s5;;s8s11;s9s11;s11;s5s6;s15;s8;s9;s12;s13;s14;s14;s14;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-21892.inp" -scrdir="/scratch/" chk=000209622-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 000209622 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 32 32 16 16 14 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 31.9720718 31.9720718 15.9949146 15.9949146 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 0 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 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| 0.000385 0.000072 0.070027 0.025732 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -6.273735e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1287.2178380161 196 448 196 66 66 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 0 244.24919999999986 AuxInfo=1/0/N:14,16,12,13,8,9,11,15,7,10,5,6,3,4,2,1/E:(3,4)(5,6)(13,14)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.2,12.2,13.1,14.1/rA:26SSO1O1N2N2C3C3C3C3C3C3C3CC3CHHHHHHHHHH/rB:;s1;s1;;s2;s1;s7;s7;s1s2s5;;s8s11;s9s11;s11;s5s6;s15;s8;s9;s12;s13;s14;s14;s14;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.230669 0.000000 1.637022 3.182440 0.000000 1.626662 4.357308 2.867316 0.000000 2.858358 2.650865 4.022594 3.369351 0.000000 4.390582 1.813622 4.815469 5.231665 2.382340 0.000000 1.886141 4.359373 2.866451 2.863158 3.532766 5.273314 0.000000 2.828602 4.697013 3.103629 4.085746 4.473762 5.772417 1.403987 0.000000 2.831018 5.354078 4.124464 3.149051 3.836691 5.932587 1.402310 2.477959 0.000000 1.910707 1.809225 2.769953 2.874561 1.310717 2.509038 2.984615 3.767387 3.734582 0.000000 4.679104 6.725004 5.420172 5.419984 5.695447 7.367247 2.793591 2.468131 2.468947 5.486918 0.000000 4.139389 5.932837 4.499089 5.217855 5.469371 6.822113 2.405140 1.411001 2.839033 4.975583 1.422028 0.000000 4.142544 6.460142 5.248176 4.533353 4.969414 6.957255 2.404907 2.837974 1.413416 4.952242 1.419981 2.446679 0.000000 6.196329 8.125957 6.883451 6.886966 7.062602 8.675078 4.311016 3.853776 3.860031 6.942110 1.517453 2.549613 2.555612 0.000000 4.081574 2.582362 4.951670 4.674394 1.414690 1.352902 4.780098 5.519307 5.146352 2.229458 6.769579 6.471928 6.161717 8.057737 0.000000 5.382534 4.037283 6.400994 5.752267 2.531763 2.478913 5.880247 6.675658 5.965005 3.638596 7.543793 7.458004 6.837965 8.700127 1.499598 0.000000 2.932696 4.326531 2.617273 4.385156 4.737224 5.639360 2.175968 1.095117 3.459476 3.796782 3.470311 2.197470 3.932533 4.745428 5.643760 6.931001 0.000000 2.941360 5.505869 4.453559 2.716350 3.626113 5.922929 2.176349 3.460898 1.094616 3.740664 3.469294 3.933251 2.197742 4.751491 4.985834 5.678747 4.348004 0.000000 4.997545 6.487978 5.079691 6.181817 6.336307 7.437923 3.402297 2.169224 3.935167 5.769338 2.181708 1.096164 3.440434 2.750364 7.226767 8.232412 2.528059 5.029315 0.000000 5.001310 7.326214 6.226433 5.133424 5.554166 7.654395 3.401206 3.933594 2.170553 5.731545 2.179390 3.440255 1.095630 2.760845 6.724966 7.209639 5.028083 2.526974 4.346701 0.000000 6.688970 8.695871 7.568231 7.182776 7.324802 9.086689 4.832006 4.646316 4.075265 7.376340 2.180710 3.469633 2.664867 1.102717 8.329149 8.816195 5.624181 4.781233 3.818518 2.411174 0.000000 6.658018 8.768666 7.184042 7.315828 7.869610 9.479716 4.814471 4.230812 4.469674 7.620372 2.174272 2.910804 3.241585 1.106316 8.922763 9.654842 5.018830 5.368094 2.884334 3.456270 1.783686 0.000000 6.685314 8.220982 7.277492 7.551921 7.313337 8.691749 4.824034 4.178197 4.543009 7.209660 2.177511 2.825622 3.332413 1.105267 8.157818 8.758255 4.944838 5.476643 2.724017 3.600418 1.786004 1.778307 0.000000 5.614150 4.626195 6.741847 6.032010 2.832869 3.207332 5.752723 6.499638 5.669691 4.013411 7.035143 7.092126 6.350278 8.066067 2.148326 1.104141 6.882264 5.440933 7.856292 6.630203 8.106072 9.073588 8.073387 0.000000 6.217503 4.347044 7.063233 6.682566 3.437399 2.570512 6.777116 7.456856 6.965863 4.371411 8.419927 8.246046 7.810969 9.545612 2.143454 1.099892 7.607771 6.739231 8.941369 8.214822 9.700414 10.508976 9.515141 1.798216 0.000000 5.599619 4.619170 6.737427 5.653767 2.836093 3.201215 6.232139 7.197769 6.176176 4.013625 7.994571 8.013969 7.123347 9.175843 2.147096 1.104133 7.514544 5.698636 8.871306 7.396218 9.208201 10.114925 9.342318 1.781288 1.797886 0.000000 C10H10N2O2S2 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 0 244.24919999999986 AuxInfo=1/0/N:14,16,12,13,8,9,11,15,7,10,5,6,3,4,2,1/E:(3,4)(5,6)(13,14)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.2,12.2,13.1,14.1/rA:26SSO1O1N2N2C3C3C3C3C3C3C3CC3CHHHHHHHHHH/rB:;s1;s1;;s2;s1;s7;s7;s1s2s5;;s8s11;s9s11;s11;s5s6;s15;s8;s9;s12;s13;s14;s14;s14;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6726917 0.2534988 0.2267982 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= 38590 LenC2= 6778 LenP2D= 21339. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 196 RedAO= T EigKep= 8.49D-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= 185 185 185 186 186 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 0 1 -1441.28468301392 -1439.93271757057 1.351965443359 -1440.90923631427 -0.976518743701 -1438.79695152556 2.112284788709 -1441.90282287599 -3.105871350430 -1441.91487172788 -0.012048851895 -1441.95092772980 -0.036056001913 -1441.95414233929 -0.003214609496 -1441.95571878594 -0.001576446643 -1441.95615589826 -0.000437112327 -1441.95625709831 -0.000101200050 -1441.95626748018 -0.000010381867 -1441.95625514270 0.000012337483 -1441.95625435801 0.000000784688 -1441.95625524520 -0.000000887193 -1441.95625535174 -0.000000106534 -1441.95625551653 -0.000000164796 -1441.95625552676 -0.000000010229 -1441.95625552698 -0.000000000220 -1441.95625552704 -0.000000000058 -1441.95625552708 -0.000000000037 -1441.95625552706 0.000000000013 -1441.95625553 22 1.436845265995e+03 -5.970519246920e+03 1.804499887382e+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=190200991. 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= 1.06D-14 1.23D-09 XBig12= 3.73D+02 7.31D+00. AX will form 78 AO Fock derivatives at one time. 78 vectors produced by pass 1 Test12= 1.06D-14 1.23D-09 XBig12= 2.17D+02 3.01D+00. 78 vectors produced by pass 2 Test12= 1.06D-14 1.23D-09 XBig12= 1.43D+00 1.62D-01. 78 vectors produced by pass 3 Test12= 1.06D-14 1.23D-09 XBig12= 1.93D-03 6.24D-03. 67 vectors produced by pass 4 Test12= 1.06D-14 1.23D-09 XBig12= 7.12D-07 7.34D-05. 11 vectors produced by pass 5 Test12= 1.06D-14 1.23D-09 XBig12= 5.69D-11 6.60D-07. 3 vectors produced by pass 6 Test12= 1.06D-14 1.23D-09 XBig12= 8.12D-15 1.03D-08. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 393 with 81 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 170.08 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 211.443 6.690 152.012 2.411 18.082 146.773 344.570 23.428 329.795 29.423 83.698 393.635 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1345.100S 2017-11-12T01:40:09.000+01:00 -88.31028 -88.17171 -18.77570 -18.77229 -14.05757 -14.05340 -10.01354 -10.00621 -9.96944 -9.94982 -9.94504 -9.94467 -9.93624 -9.93616 -9.92003 -9.91445 -7.90196 -7.77088 -5.92160 -5.92017 -5.91907 -5.79339 -5.78846 -5.78220 -0.98253 -0.95701 -0.88861 -0.83384 -0.81752 -0.75728 -0.74238 -0.71072 -0.68726 -0.66804 -0.63649 -0.58425 -0.58062 -0.55047 -0.52710 -0.49191 -0.46209 -0.45094 -0.43871 -0.43190 -0.42752 -0.41353 -0.40930 -0.40206 -0.39743 -0.37883 -0.37382 -0.36409 -0.36010 -0.34989 -0.34472 -0.33145 -0.30553 -0.29734 -0.27089 -0.26436 -0.26037 -0.25875 -0.25503 -0.24820 -0.24558 -0.24301 -0.12018 -0.09095 -0.08524 -0.07025 -0.07016 -0.04121 -0.03694 -0.00749 0.01177 0.05447 0.06758 0.07619 0.09220 0.09755 0.11521 0.12790 0.13153 0.13384 0.13997 0.14380 0.15800 0.15904 0.16273 0.16528 0.17699 0.19987 0.22151 0.22727 0.23325 0.24157 0.24668 0.24966 0.26184 0.28081 0.29356 0.29803 0.30086 0.31735 0.32556 0.32917 0.33634 0.34408 0.35004 0.36085 0.36609 0.37859 0.37939 0.38567 0.39992 0.40338 0.40687 0.40886 0.44246 0.45309 0.46474 0.46811 0.47392 0.48475 0.49629 0.50543 0.52425 0.54433 0.55864 0.56919 0.58552 0.59463 0.60041 0.61377 0.63353 0.63869 0.66622 0.67659 0.69380 0.69963 0.71938 0.73858 0.75974 0.78206 0.78920 0.80818 0.83409 0.85177 0.86245 0.87272 0.87648 0.90995 0.94252 0.96253 0.97895 1.00952 1.01919 1.03057 1.04375 1.04756 1.08078 1.08162 1.15448 1.19248 1.24355 1.25198 1.29026 1.33042 1.36126 1.39305 1.42470 1.49040 5.03523 5.04776 5.06884 5.09154 5.10003 5.16334 7.29347 7.46380 22.26445 22.38672 22.43374 22.50369 22.54340 22.58835 22.60577 22.62926 22.67281 22.74973 31.42899 31.47374 41.41595 41.43142 191.52791 191.72509 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 S S O O N N C C C C C C C C C C H H H H H H H H H H 0.906882 0.494440 -0.533999 -0.499847 0.065568 -0.385043 -0.046255 -0.253190 -0.237533 -0.471172 0.450195 -0.330642 -0.392148 -0.797850 0.225852 -0.723157 0.290647 0.286234 0.245901 0.246695 0.230101 0.242382 0.236045 0.245765 0.252826 0.251300 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 S S O O N N C C C C C C C C C C 0.906882 0.494440 -0.533999 -0.499847 0.065568 -0.385043 -0.046255 0.037457 0.048701 -0.471172 0.450195 -0.084741 -0.145452 -0.089321 0.225852 0.026734 0.00000 1.50080695e+00 2.18339405e+00 -6.66948083e-01 2.11443333e+02 6.68963807e+00 1.52011507e+02 2.41075908e+00 1.80817714e+01 1.46772657e+02 -7.5991 -3.4996 -0.0021 -0.0014 -0.0014 9.8892 27.4113 32.8313 35.3498 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 27.3147 32.7744 35.3135 42.1799 96.1619 106.2405 116.4265 134.7029 163.5194 202.3031 223.3857 227.2553 257.9485 297.2636 306.1157 347.9230 385.5846 401.4294 407.2792 441.3302 509.5890 517.7121 521.8471 587.6629 607.2882 621.1596 649.8485 690.7375 708.7114 773.1931 795.1283 831.8109 850.9132 861.2025 908.5692 938.6578 964.5309 983.8656 987.7558 996.4147 1005.1953 1045.8388 1050.5524 1053.5046 1120.4417 1185.7406 1218.1448 1246.8395 1298.4254 1381.7469 1391.3052 1391.7796 1401.6268 1404.1716 1439.4737 1455.0225 1470.4301 1473.8124 1475.7317 1476.4158 1593.3467 1597.2972 2983.7881 3003.3512 3063.6846 3088.5596 3094.1640 3134.7518 3136.0127 3141.0866 3160.5437 3167.1389 6.4467 4.8434 3.8910 1.0717 8.7501 3.2331 1.1696 7.0418 7.2989 6.9140 8.2927 6.0786 5.8963 5.5371 4.0770 3.9432 4.6043 9.2930 2.8890 7.4860 4.1361 7.6305 6.5800 6.2305 12.6410 6.9953 5.3102 7.6114 3.2690 5.8924 9.9249 1.3695 1.2541 9.4287 6.7424 14.6580 1.3121 1.3833 2.0374 2.5221 1.8198 1.5149 1.5890 2.4647 1.2863 1.1424 3.0236 5.1784 1.2601 4.6783 2.1366 1.9201 1.3090 2.8519 3.6308 1.0448 1.0499 2.2414 1.1149 1.5087 6.2082 6.6798 1.0378 1.0371 1.0971 1.0981 1.0992 1.0997 1.0890 1.0894 1.0960 1.0967 0.0028 0.0031 0.0029 0.0011 0.0477 0.0215 0.0093 0.0753 0.1150 0.1667 0.2438 0.1850 0.2312 0.2883 0.2251 0.2812 0.4033 0.8823 0.2823 0.8591 0.6328 1.2050 1.0558 1.2677 2.7468 1.5902 1.3212 2.1396 0.9674 2.0755 3.6970 0.5583 0.5350 4.1202 3.2793 7.6092 0.7192 0.7889 1.1712 1.4753 1.0834 0.9762 1.0333 1.6117 0.9514 0.9463 2.6435 4.7432 1.2517 5.2625 2.4368 2.1913 1.5151 3.3130 4.4327 1.3033 1.3375 2.8685 1.4306 1.9376 9.2861 10.0412 5.4435 5.5119 6.0673 6.1714 6.2002 6.3668 6.3099 6.3327 6.4501 6.4813 0.2055 0.5366 0.1171 0.3559 1.3872 1.9135 0.2783 0.8777 1.8575 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