Gaussian 09 GINC-KIMIK2026 CBGUSER 000250376 EM64L-G09RevD.01 10-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 214.18349999999987 0 1 AuxInfo=1/0/N:15,13,14,11,8,10,9,12,7,6,5,4,3,2,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,10.2,11.2,12.2,14.1/rA:24SO1NN2N2N2NC3C3C3C3C3CC3CHHHHHHHHH/rB:;;;;;;s3;s4s5s8;s6s7s8;s3s4;s1s2s3;s1;s5s6;s13;s11;s13;s13;s14;s7;s7;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-8776.inp" -scrdir="/scratch/" chk=000250376.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 000250376 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 32 16 14 14 14 14 14 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 2 2 2 2 0 0 0 0 0 0 0 0 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 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 1 1 2 3 3 3 4 4 5 5 6 6 7 7 7 8 8 11 13 13 13 14 15 15 15 12 13 12 8 11 12 9 11 9 14 10 14 10 20 21 9 10 16 15 17 18 19 22 23 24 1.787 1.8278 1.2075 1.4308 1.4491 1.4062 1.4251 1.3231 1.3591 1.3647 1.3862 1.3624 1.3689 1.017 1.0106 1.445 1.4238 1.0893 1.509 1.1134 1.1091 1.1047 1.099 1.1 1.1011 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 12 8 8 11 9 9 10 10 10 20 3 3 9 4 4 5 6 6 7 3 3 4 1 1 2 1 1 1 15 15 17 5 5 6 13 13 13 22 22 23 1 3 3 3 4 5 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 15 15 15 13 11 12 12 11 14 14 20 21 21 9 10 10 5 8 8 7 8 8 4 16 16 2 3 3 15 17 18 17 18 18 6 19 19 22 23 24 23 24 24 102.0518 105.1694 127.7268 127.098 106.9634 114.5282 119.2481 121.4354 119.6776 118.2316 106.0468 136.3465 117.6046 127.2461 109.1555 123.5983 116.5659 118.1988 125.2208 112.6647 121.9645 125.3706 122.3583 112.3903 125.2506 108.9109 110.0177 106.8684 111.7272 112.2318 106.9579 126.8125 116.8551 116.3323 112.8352 112.4097 110.8468 107.0748 106.7132 106.5802 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 13 13 12 12 12 11 11 12 12 8 8 12 12 8 8 11 11 11 11 9 9 14 14 9 9 14 14 10 10 20 20 21 21 3 3 10 10 3 3 9 9 1 1 1 17 17 17 18 18 18 1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 13 13 13 13 13 13 13 13 13 12 12 13 13 13 8 8 8 8 11 11 11 11 12 12 12 12 9 9 11 11 9 9 14 14 10 10 14 14 10 10 10 10 9 9 9 9 10 10 10 10 15 15 15 15 15 15 15 15 15 2 3 15 17 18 9 10 9 10 4 16 4 16 1 2 1 2 5 8 3 16 4 8 6 19 7 8 5 19 6 8 6 8 4 5 4 5 6 7 6 7 22 23 24 22 23 24 22 23 24 -3.9493 176.3607 -110.3072 12.4638 128.2395 -0.149 179.287 179.0133 -1.5507 0.1268 179.9492 -179.0425 0.7799 177.4843 -2.1952 -3.5294 176.7911 179.8262 -0.0531 -0.0464 -179.8616 -179.8713 -0.0082 -0.2073 179.7416 -177.7081 0.9779 -0.2932 179.7576 -174.6654 6.7521 -4.1098 177.3078 0.1296 -179.755 -179.4311 0.6843 179.464 -1.9747 -1.1477 177.4137 -57.9124 63.303 -177.5324 -179.6503 -58.4349 60.7297 60.2124 -178.5722 -59.4076 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 3.00e-01 1.00e-07 1.00e-06 125 144 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 24 24 24 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= 6328 NPrTT= 32219 LenC2= 5678 LenP2D= 18837. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 176 RedAO= T EigKep= 1.62D-03 NBF= 176 NBsUse= 176 1.00D-06 EigRej= -1.00D+00 NBFU= 176 Using GEDIIS/GDIIS optimizer. local minimum Step number 12 out of a maximum of 125 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00211 0.00580 0.00670 0.01288 0.01501 0.01539 0.01573 0.01649 0.01799 0.01834 0.01889 0.01986 0.02091 0.02162 0.02182 0.04310 0.04581 0.05145 0.05628 0.05767 0.05883 0.11620 0.13631 0.14221 0.15657 0.15973 0.16000 0.16004 0.16006 0.16086 0.18493 0.20782 0.23255 0.24185 0.24440 0.24933 0.24985 0.25008 0.25209 0.25724 0.26448 0.31215 0.31971 0.32482 0.32975 0.33260 0.33622 0.33777 0.33946 0.34535 0.34968 0.35829 0.38404 0.40266 0.41411 0.43195 0.44875 0.45928 0.46782 0.49757 0.50952 0.51758 0.52834 0.57570 0.68691 0.89900 RFO step: Lambda=-5.78190541D-07. 1 2 3 0.00160853 0.00000141 0.00000000 0.00000115 0.00000065 0.00000065 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 3.48328 3.59677 2.37642 2.71011 2.70598 2.66793 2.69270 2.49999 2.57601 2.57876 2.60786 2.57611 2.58113 1.93600 1.92483 2.70028 2.70637 2.05572 2.89527 2.08154 2.08375 2.06744 2.08520 2.08415 2.09135 1.71309 1.83755 2.24280 2.20283 1.83745 1.96816 2.08183 2.09698 2.04475 2.14121 1.83514 2.38675 2.06128 2.17741 1.93110 2.17467 2.04180 2.04649 2.19489 1.98352 2.11726 2.18238 2.13828 1.99537 2.14948 1.96486 1.84796 1.80295 1.95541 1.97058 1.91240 2.23394 2.03031 2.01894 1.94974 1.93654 1.90986 1.89764 1.88556 1.88260 -0.08653 3.06533 -1.44386 0.69828 2.70821 0.00434 3.13926 -3.13418 0.00074 -0.00230 3.13061 3.13631 -0.01396 3.07147 -0.05978 -0.06645 3.08549 -3.13748 0.00374 -0.00082 -3.13336 3.14067 -0.00050 0.00144 -3.14066 -3.14029 0.00045 -0.00147 3.14063 -3.12080 0.02172 -0.00242 3.14010 -0.00510 3.13612 -3.14152 -0.00030 -3.13397 0.00669 0.00033 3.14099 -1.01425 1.10638 -3.10148 -3.09486 -0.97423 1.10110 1.01907 3.13969 -1.06816 0.00007 0.00003 0.00007 -0.00015 -0.00002 -0.00019 0.00006 0.00015 0.00008 0.00005 -0.00004 0.00005 0.00007 -0.00002 -0.00004 -0.00004 -0.00011 -0.00001 0.00003 0.00004 -0.00003 0.00003 -0.00003 -0.00004 -0.00003 0.00005 0.00002 -0.00022 0.00020 -0.00005 -0.00004 -0.00002 -0.00002 -0.00002 0.00004 0.00007 -0.00016 0.00008 0.00007 -0.00002 -0.00004 0.00012 0.00000 -0.00013 -0.00003 0.00003 0.00000 0.00001 0.00014 -0.00015 -0.00005 0.00001 0.00005 0.00000 -0.00002 0.00002 0.00001 0.00000 -0.00001 0.00002 0.00001 -0.00004 -0.00002 0.00001 0.00002 0.00005 0.00002 0.00000 -0.00003 0.00002 -0.00003 -0.00002 -0.00003 -0.00002 0.00004 0.00000 0.00003 -0.00001 -0.00002 -0.00004 -0.00001 -0.00004 0.00001 0.00000 -0.00003 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 -0.00001 -0.00003 -0.00003 0.00000 0.00001 0.00002 0.00001 0.00001 0.00000 -0.00002 -0.00003 -0.00001 -0.00001 -0.00001 -0.00002 -0.00002 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00024 0.00020 -0.00002 0.00001 0.00001 -0.00014 0.00003 0.00001 0.00002 0.00002 0.00001 0.00000 0.00001 0.00000 -0.00001 -0.00005 -0.00005 0.00000 -0.00002 -0.00001 0.00000 0.00001 0.00001 0.00002 -0.00002 0.00063 -0.00002 -0.00012 0.00013 0.00002 0.00000 0.00001 -0.00001 -0.00001 0.00002 0.00005 -0.00009 0.00004 0.00005 -0.00003 -0.00002 0.00008 -0.00001 -0.00007 -0.00002 0.00003 -0.00001 0.00014 0.00005 -0.00019 -0.00036 -0.00036 0.00044 0.00007 0.00006 0.00014 -0.00002 0.00001 0.00001 0.00009 0.00008 -0.00007 -0.00010 -0.00005 0.00005 0.00151 0.00152 -0.00158 -0.00194 -0.00174 -0.00054 -0.00034 -0.00053 -0.00033 0.00064 0.00004 0.00063 0.00002 -0.00002 -0.00001 0.00000 0.00001 0.00019 0.00006 -0.00044 0.00019 -0.00018 -0.00003 0.00003 0.00001 0.00002 0.00004 -0.00004 -0.00002 -0.00028 -0.00029 0.00001 0.00000 0.00032 0.00019 0.00016 0.00003 -0.00025 -0.00024 -0.00003 -0.00002 -0.00006 -0.00007 -0.00001 0.00059 0.00058 0.00064 0.00030 0.00029 0.00035 0.00005 0.00001 0.00026 -0.00025 -0.00012 -0.00013 0.00008 0.00021 0.00014 0.00006 -0.00010 0.00007 0.00006 -0.00003 -0.00005 -0.00004 -0.00006 -0.00002 0.00017 0.00015 -0.00012 0.00006 -0.00010 -0.00014 -0.00005 -0.00089 0.00006 -0.00033 0.00027 -0.00018 -0.00013 -0.00005 -0.00019 -0.00020 0.00040 0.00003 -0.00018 0.00015 0.00000 0.00006 -0.00006 0.00020 -0.00004 -0.00016 0.00004 0.00001 -0.00005 -0.00024 0.00032 -0.00007 0.00032 0.00016 -0.00022 -0.00023 -0.00017 0.00017 0.00013 -0.00002 -0.00011 -0.00011 -0.00009 -0.00022 0.00003 0.00025 0.00016 0.00079 -0.00014 0.00070 0.00072 0.00087 -0.00031 -0.00024 -0.00031 -0.00024 0.00034 0.00003 0.00034 0.00003 -0.00051 -0.00145 -0.00051 -0.00145 0.00010 -0.00001 -0.00021 0.00012 -0.00013 -0.00001 0.00002 0.00012 0.00025 0.00011 -0.00008 -0.00018 -0.00039 -0.00025 0.00020 0.00034 0.00020 0.00010 0.00015 0.00005 -0.00017 -0.00032 -0.00010 -0.00025 -0.00052 -0.00062 -0.00062 -0.00079 -0.00089 -0.00088 -0.00070 -0.00081 -0.00080 0.00029 0.00021 0.00024 -0.00024 -0.00011 -0.00026 0.00011 0.00022 0.00017 0.00009 -0.00010 0.00008 0.00007 -0.00003 -0.00005 -0.00009 -0.00010 -0.00002 0.00015 0.00014 -0.00012 0.00007 -0.00009 -0.00011 -0.00006 -0.00026 0.00005 -0.00045 0.00040 -0.00016 -0.00013 -0.00004 -0.00019 -0.00021 0.00042 0.00007 -0.00026 0.00019 0.00005 0.00002 -0.00007 0.00028 -0.00005 -0.00023 0.00002 0.00003 -0.00006 -0.00011 0.00037 -0.00026 -0.00004 -0.00020 0.00022 -0.00015 -0.00011 0.00030 0.00011 -0.00002 -0.00009 -0.00002 -0.00001 -0.00029 -0.00007 0.00019 0.00021 0.00230 0.00138 -0.00088 -0.00122 -0.00087 -0.00085 -0.00058 -0.00084 -0.00057 0.00098 0.00007 0.00096 0.00005 -0.00053 -0.00146 -0.00051 -0.00144 0.00029 0.00006 -0.00065 0.00031 -0.00031 -0.00004 0.00005 0.00013 0.00027 0.00015 -0.00012 -0.00019 -0.00067 -0.00054 0.00021 0.00034 0.00052 0.00029 0.00032 0.00008 -0.00043 -0.00056 -0.00013 -0.00026 -0.00058 -0.00069 -0.00062 -0.00020 -0.00031 -0.00024 -0.00040 -0.00051 -0.00044 3.48357 3.59698 2.37666 2.70987 2.70587 2.66766 2.69281 2.50021 2.57618 2.57884 2.60777 2.57618 2.58120 1.93598 1.92477 2.70018 2.70627 2.05570 2.89542 2.08168 2.08362 2.06751 2.08511 2.08404 2.09129 1.71283 1.83760 2.24235 2.20323 1.83729 1.96803 2.08179 2.09678 2.04454 2.14163 1.83522 2.38648 2.06147 2.17746 1.93113 2.17460 2.04208 2.04644 2.19467 1.98354 2.11729 2.18231 2.13817 1.99575 2.14923 1.96483 1.84776 1.80317 1.95526 1.97048 1.91271 2.23405 2.03029 2.01885 1.94972 1.93652 1.90957 1.89757 1.88575 1.88281 -0.08423 3.06671 -1.44474 0.69706 2.70734 0.00348 3.13868 -3.13502 0.00018 -0.00132 3.13068 3.13727 -0.01391 3.07093 -0.06124 -0.06696 3.08405 -3.13718 0.00380 -0.00147 -3.13305 3.14036 -0.00054 0.00149 -3.14053 -3.14002 0.00060 -0.00158 3.14044 -3.12147 0.02118 -0.00221 3.14044 -0.00458 3.13640 -3.14120 -0.00022 -3.13440 0.00613 0.00020 3.14072 -1.01483 1.10568 -3.10210 -3.09505 -0.97453 1.10086 1.01866 3.13918 -1.06861 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000224 0.000058 0.006911 0.001609 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -6.227885e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 1 1 2 3 3 3 4 4 5 5 6 6 7 7 7 8 8 11 13 13 13 14 15 15 15 12 13 12 8 11 12 9 11 9 14 10 14 10 20 21 9 10 16 15 17 18 19 22 23 24 1.8433 1.9033 1.2575 1.4341 1.4319 1.4118 1.4249 1.3229 1.3632 1.3646 1.38 1.3632 1.3659 1.0245 1.0186 1.4289 1.4321 1.0878 1.5321 1.1015 1.1027 1.094 1.1034 1.1029 1.1067 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 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 12 8 8 11 9 9 10 10 10 20 3 3 9 4 4 5 6 6 7 3 3 4 1 1 2 1 1 1 15 15 17 5 5 6 13 13 13 22 22 23 1 3 3 3 4 5 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 15 15 15 13 11 12 12 11 14 14 20 21 21 9 10 10 5 8 8 7 8 8 4 16 16 2 3 3 15 17 18 17 18 18 6 19 19 22 23 24 23 24 24 98.1531 105.284 128.503 126.2127 105.2781 112.7675 119.2799 120.1479 117.1557 122.6823 105.146 136.7504 118.1027 124.7563 110.6441 124.5996 116.9867 117.2552 125.7582 113.6471 121.3099 125.0409 122.5144 114.3264 123.1564 112.5784 105.8802 103.3015 112.0369 112.9061 109.5726 127.9951 116.328 115.6769 111.7117 110.9555 109.4268 108.727 108.0345 107.8648 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0002|-DE/DX = 0.0|-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 = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-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 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 13 13 12 12 12 11 11 12 12 8 8 12 12 8 8 11 11 11 11 9 9 14 14 9 9 14 14 10 10 20 20 21 21 3 3 10 10 3 3 9 9 1 1 1 17 17 17 18 18 1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 13 13 13 13 13 13 13 13 12 12 13 13 13 8 8 8 8 11 11 11 11 12 12 12 12 9 9 11 11 9 9 14 14 10 10 14 14 10 10 10 10 9 9 9 9 10 10 10 10 15 15 15 15 15 15 15 15 2 3 15 17 18 9 10 9 10 4 16 4 16 1 2 1 2 5 8 3 16 4 8 6 19 7 8 5 19 6 8 6 8 4 5 4 5 6 7 6 7 22 23 24 22 23 24 22 23 -4.9581 175.6306 -82.727 40.0088 155.169 0.2484 179.8666 -179.5755 0.0426 -0.1319 179.3709 179.6973 -0.7998 175.9822 -3.4249 -3.8074 176.7855 -179.7643 0.2143 -0.047 -179.5283 179.9469 -0.0288 0.0823 -179.9467 -179.9256 0.0259 -0.0841 179.9448 -178.8088 1.2443 -0.1389 179.9143 -0.2923 179.6863 -179.9957 -0.0171 -179.5634 0.3833 0.0187 179.9655 -58.1123 63.3908 -177.7016 -177.3222 -55.8191 63.0885 58.3881 179.8912 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 214.18349999999987 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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 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 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 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 0.74104 1.22735 0.97756 1.00762 1.08319 0.83536 1.79005 1.79837 1.80863 0.21154 0.21040 0.20921 0.60087 0.70514 0.83057 0.29977 0.56289 0.88784 1.13240 0.85928 0.96669 0.84480 1.28479 1.07497 1.06593 0.41932 0.17119 0.37391 1.15926 0.83093 0.83160 0.72250 0.96733 0.98307 1.12609 0.08193 0.10693 0.41965 1.15987 0.83018 0.89768 0.77205 0.94095 1.10801 0.84260 -0.07006 0.25412 0.26770 1.15976 0.83031 0.89065 0.74267 0.99575 1.06519 0.86706 0.04964 0.09312 0.27884 1.15974 0.83036 0.88711 0.73069 0.92825 1.11508 0.88784 -0.01180 0.21835 0.31018 1.15906 0.83130 0.82195 0.74573 1.02255 0.96211 1.17578 0.21008 0.18488 0.51686 1.17421 0.81412 0.75180 0.30425 0.79679 0.93729 0.89105 -0.02253 -0.03317 0.23390 1.17436 0.81407 0.77157 0.37872 0.90217 0.85501 0.81267 0.03325 0.15062 0.21252 1.17442 0.81411 0.77716 0.22270 0.87784 0.88316 0.78788 0.01562 0.09816 0.17464 1.17448 0.81413 0.78668 0.43596 0.93902 0.80501 0.80335 0.08898 0.10502 0.20428 1.17442 0.81417 0.79242 0.37478 0.88566 0.88742 0.77362 0.12945 0.07377 0.18642 1.17428 0.81423 0.72285 0.76357 0.83500 0.90316 0.93148 0.11260 0.18632 0.17563 1.17448 0.81424 0.78257 0.48271 0.95900 0.84082 0.75234 0.15444 0.19799 0.20892 1.17422 0.81440 0.72678 0.65334 0.90944 0.93370 0.88077 0.18013 0.21963 0.13244 0.50578 0.21166 0.49825 0.20524 0.50644 0.22031 0.50985 0.24454 0.47753 0.14449 0.49164 0.17817 0.51064 0.25551 0.50953 0.25040 0.51035 0.25861 6.9797 -2.9997 -0.2360 7.6007 -87.1967 -98.3616 -95.5300 6.9399 -0.7031 -0.6075 6.4994 -4.6655 -1.8339 6.9399 -0.7031 -0.6075 6.2534 -52.9045 13.8050 -7.1916 -21.6091 -0.8560 -31.5428 -1.4136 5.1453 0.8817 -3793.9911 -959.4208 -197.8022 -68.6500 72.2417 -13.8509 28.1475 116.2986 44.2477 -984.9874 -744.4366 -218.1194 17.3874 40.7698 -36.4915 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 214.18349999999987 AuxInfo=1/0/N:15,13,14,11,8,10,9,12,7,6,5,4,3,2,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,10.2,11.2,12.2,14.1/rA:24SO1NN2N2N2NC3C3C3C3C3CC3CHHHHHHHHH/rB:;;;;;;s3;s4s5s8;s6s7s8;s3s4;s1s2s3;s1;s5s6;s13;s11;s13;s13;s14;s7;s7;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.733310 0.000000 2.744966 2.348758 0.000000 4.384764 4.651454 2.306576 0.000000 6.271595 5.465036 3.595331 2.470481 0.000000 6.443320 4.618794 3.813880 4.152854 2.451712 0.000000 5.240100 2.784682 3.277325 4.837320 4.243627 2.341107 0.000000 4.150812 2.993929 1.434126 2.346896 2.472284 2.401190 2.490556 0.000000 4.912979 4.333212 2.273632 1.424917 1.363165 2.737443 3.747177 1.428926 0.000000 5.151749 3.241779 2.664540 3.678830 2.881065 1.380022 1.365876 1.432150 2.453740 0.000000 3.063697 3.680808 1.431944 1.322936 3.499600 4.570223 4.580291 2.278124 2.184948 3.705572 0.000000 1.843271 1.257548 1.411807 3.653510 4.940354 4.693572 3.408090 2.563378 3.658908 3.358474 2.536209 0.000000 1.903327 2.910787 4.159334 6.138675 7.748201 7.415208 5.693392 5.393538 6.431962 6.041084 4.840556 2.831147 0.000000 6.835195 5.471856 4.093349 3.634466 1.364620 1.363217 3.591699 2.703907 2.271601 2.367064 4.422718 5.255002 8.076384 0.000000 2.865185 3.399940 4.766072 6.725565 8.235283 7.797705 6.020235 5.901196 6.959862 6.448880 5.477194 3.500858 1.532112 8.504071 0.000000 2.648935 4.088540 2.202918 2.141530 4.518383 5.648229 5.476492 3.315269 3.244606 4.722619 1.087838 2.839121 4.536585 5.500323 5.211167 0.000000 2.446076 2.450088 4.143241 6.294138 7.631656 7.012993 5.115724 5.202950 6.377852 5.639390 5.061703 2.751771 1.101502 7.803200 2.197061 4.955257 0.000000 2.409205 3.920641 4.970888 6.782196 8.554822 8.359109 6.687391 6.269780 7.217039 6.994285 5.465406 3.726073 1.102670 8.963326 2.208702 4.993162 1.800824 0.000000 7.927352 6.516661 5.184959 4.543192 2.093655 2.085123 4.425998 3.797555 3.264710 3.332567 5.445683 6.344673 9.161823 1.094042 9.568373 6.509145 8.865938 10.052699 0.000000 4.523335 1.889206 3.047576 4.992463 4.883535 3.280061 1.024489 2.731405 4.134443 2.078647 4.461232 2.762017 4.758853 4.435845 5.083315 5.213037 4.141537 5.761206 5.347110 0.000000 6.225540 3.674449 4.282107 5.697865 4.748037 2.478194 1.018574 3.375647 4.495015 2.042808 5.550405 4.405007 6.550801 3.837781 6.812630 6.474559 5.899138 7.546988 4.472277 1.792771 0.000000 3.061181 4.182599 5.112355 6.811925 8.518313 8.345905 6.764172 6.326701 7.225184 7.032027 5.571173 4.014825 2.194487 8.922077 1.103441 5.144622 3.118340 2.570130 9.986964 5.890140 7.600487 0.000000 3.096663 2.864062 4.332469 6.348649 7.614761 7.019031 5.232994 5.293514 6.410438 5.707004 5.196358 3.147861 2.184576 7.779206 1.102886 5.125915 2.529136 3.119968 8.814944 4.334226 5.983493 1.793147 0.000000 3.842584 4.104286 5.750153 7.786303 9.205181 8.581458 6.637723 6.820070 7.952556 7.230872 6.539455 4.423682 2.167959 9.384363 1.106696 6.288484 2.553306 2.554532 10.434816 5.655062 7.338297 1.788430 1.786057 0.000000 1.1934115 0.3229619 0.2620992 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= 173 173 173 173 173 MxSgAt= 24 MxSgA2= 24. 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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= 6328 NPrTT= 32219 LenC2= 5696 LenP2D= 18877. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 176 RedAO= T EigKep= 1.59D-03 NBF= 176 NBsUse= 176 1.00D-06 EigRej= -1.00D+00 NBFU= 176 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= 173 173 173 173 173 MxSgAt= 24 MxSgA2= 24. 1 Closed 1 0 1 -1056.08461135369 -1055.75002212836 0.334589225320 -1056.30169017734 -0.551668048976 -1056.36355649106 -0.061866313722 -1056.38082111186 -0.017264620793 -1056.38403980913 -0.003218697275 -1056.38444150173 -0.000401692600 -1056.38446924486 -0.000027743127 -1056.38447393669 -0.000004691831 -1056.38459468125 -0.000120744564 -1056.38459334791 0.000001333346 -1056.38459507324 -0.000001725331 -1056.38459504117 0.000000032071 -1056.38459508646 -0.000000045288 -1056.38459508971 -0.000000003257 -1056.38459508989 -0.000000000177 -1056.38459508989 -0.000000000004 -1056.38459508991 -0.000000000012 -1056.38459509 18 1.052769156228e+03 -4.615370221394e+03 1.438809005616e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=124199842. IVT= 113638 IEndB= 113638 NGot= 939524096 MDV= 818096783 LenX= 818096783 LenY= 818065366 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= 15576 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 2.74602868e+00 -1.18018872e+00 -9.28654636e-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 16 8 7 7 7 7 7 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 0.000063045 0.030343234 -0.010584568 0.001764141 -0.074937096 0.008549052 -0.012766182 0.007508262 0.001114930 -0.003843584 0.005632847 0.000098720 -0.004411547 0.008133217 -0.000327946 0.002410056 -0.000730646 -0.000800853 0.002661777 -0.000202226 0.002426345 -0.005601927 0.009192348 0.000678221 0.014564593 -0.013318179 -0.000603027 -0.004460979 -0.009269551 -0.000369408 -0.005995117 -0.010551211 0.001388506 -0.008373391 0.057725565 -0.005512686 0.011659160 -0.019359248 -0.010677392 0.001925325 0.000894424 0.000195332 0.013181025 -0.001514927 0.013745217 -0.000973712 -0.001275621 0.000399278 -0.002457157 0.007434589 0.000813796 -0.002484295 0.001002538 0.003379348 0.007166110 0.001093506 -0.000938006 0.005607456 0.005007691 -0.001917627 -0.009564619 -0.003101689 0.000701386 0.000253846 0.003776379 -0.001419149 -0.003348635 -0.000755077 0.001011048 0.003024609 -0.002729129 -0.001350516 0.074937096 0.013245423 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1056.39523843394 -1056.39525369276 -0.000015258819 -1056.39525333021 0.000000362541 -1056.39525380524 -0.000000475028 -1056.39525384188 -0.000000036639 -1056.39525384732 -0.000000005441 -1056.39525384793 -0.000000000607 -1056.39525384808 -0.000000000150 -1056.39525384807 0.000000000010 -1056.39525384808 -0.000000000007 -1056.39525385 10 1.052435615009e+03 -4.607282033479e+03 1.434993501448e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=124199842. IVT= 113638 IEndB= 113638 NGot= 939524096 MDV= 818096783 LenX= 818096783 LenY= 818065366 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= 15576 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 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0.95142 1.08911 0.84397 -0.05190 0.23822 0.26191 1.15981 0.83025 0.89522 0.75085 1.00003 1.04924 0.86657 0.06758 0.08310 0.27019 1.15974 0.83037 0.88688 0.72686 0.92661 1.11226 0.89636 -0.02566 0.23017 0.31315 1.15907 0.83129 0.82181 0.75125 1.01914 0.96473 1.17025 0.21223 0.19405 0.50651 1.17421 0.81411 0.75176 0.29809 0.79792 0.93204 0.89795 -0.01434 -0.03271 0.22696 1.17435 0.81404 0.77269 0.38155 0.90510 0.85821 0.81310 0.04408 0.13778 0.20952 1.17442 0.81409 0.77836 0.21773 0.87808 0.88293 0.78725 0.00806 0.10501 0.17560 1.17445 0.81413 0.78618 0.43049 0.93490 0.81817 0.80653 0.09610 0.10880 0.20116 1.17456 0.81418 0.78910 0.41918 0.85903 0.86362 0.75766 0.12964 0.06985 0.18989 1.17439 0.81420 0.72772 0.76435 0.82321 0.87874 0.92003 0.15074 0.17640 0.14640 1.17447 0.81422 0.78371 0.47698 0.96069 0.84406 0.75216 0.16171 0.19765 0.20838 1.17424 0.81442 0.72694 0.66438 0.92197 0.93248 0.85561 0.20713 0.21425 0.10696 0.50769 0.21219 0.50511 0.20323 0.50872 0.23082 0.51493 0.23591 0.47167 0.14707 0.48678 0.18050 0.50828 0.26016 0.50808 0.24059 0.50712 0.26480 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 S O N N N N N C C C C C C C C H H H H H H H H H 0.184576 -0.235513 -0.210427 -0.000914 0.027173 -0.056744 -0.630334 0.154014 -0.110428 0.178481 -0.170921 -0.066705 -0.576188 -0.374040 -0.618392 0.280122 0.291666 0.260464 0.249159 0.381262 0.332721 0.231557 0.251327 0.228083 0.00000 2.75259930e+00 -1.09608420e+00 -9.77070500e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 6.9964 -2.7860 -0.2483 7.5348 -87.5733 -98.1488 -95.6548 7.4508 -1.4447 -0.4346 6.2190 -4.3565 -1.8625 7.4508 -1.4447 -0.4346 4.2071 -60.8565 22.2764 -9.3153 -26.1911 0.2225 -34.3280 -5.3870 10.1870 -1.7716 -3666.5826 -989.0399 -259.5261 -48.9082 95.5952 -24.6338 78.2432 162.6925 104.1274 -968.5270 -732.6501 -226.3066 36.5794 51.8862 -34.5294 0 -1056.3952538 4.792E-9 5.95E-5 4.6236894,-3.2389674,-1.3847221,5.5395005,-1.0741184,-0.3230844 C01 [X(C8H9N5O1S1)] 2.7525993 -1.0960842 -0.097707 @ 0.000046663 0.000005671 0.000034662 -0.000042577 -0.000069237 0.000088022 0.000109660 -0.000055533 0.000061418 -0.000098165 0.000088597 0.000035608 -0.000082719 0.000024071 0.000019935 0.000048643 -0.000001356 0.000013157 0.000145394 -0.000081824 0.000027237 0.000011647 -0.000016445 -0.000060059 0.000074954 -0.000022251 0.000010359 -0.000076007 0.000053203 -0.000011455 0.000108441 -0.000083050 -0.000082378 -0.000234432 0.000092524 -0.000036738 0.000073269 0.000034242 -0.000144985 0.000021688 0.000002376 -0.000017219 0.000016120 -0.000002394 0.000078278 -0.000009497 0.000007566 0.000009157 -0.000029585 -0.000042255 0.000009780 0.000007596 -0.000021470 0.000047019 -0.000031664 -0.000005956 0.000002130 -0.000023488 0.000027505 -0.000036366 -0.000010714 0.000049235 -0.000006182 -0.000018583 -0.000029126 -0.000001533 0.000020889 0.000034670 -0.000015402 -0.000027532 0.000011238 -0.000024442 214.18349999999987 AuxInfo=1/0/N:15,13,14,11,8,10,9,12,7,6,5,4,3,2,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,10.2,11.2,12.2,14.1/rA:24SO1NN2N2N2NC3C3C3C3C3CC3CHHHHHHHHH/rB:;;;;;;s3;s4s5s8;s6s7s8;s3s4;s1s2s3;s1;s5s6;s13;s11;s13;s13;s14;s7;s7;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2026 CBGUSER 000250376 EM64L-G09RevD.01 10-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 66 C1[X(C8H9N5OS)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 214.18349999999987 0 1 AuxInfo=1/0/N:15,13,14,11,8,10,9,12,7,6,5,4,3,2,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,10.2,11.2,12.2,14.1/rA:24SO1NN2N2N2NC3C3C3C3C3CC3CHHHHHHHHH/rB:;;;;;;s3;s4s5s8;s6s7s8;s3s4;s1s2s3;s1;s5s6;s13;s11;s13;s13;s14;s7;s7;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-9442.inp" -scrdir="/scratch/" chk=000250376-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000250376 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 32 16 14 14 14 14 14 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 2 2 2 2 0 0 0 0 0 0 0 0 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 (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| 0.000218 0.000074 0.040301 0.012463 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.701869e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1063.4576860183 176 408 176 58 58 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 24 24 24 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 0 214.18349999999987 AuxInfo=1/0/N:15,13,14,11,8,10,9,12,7,6,5,4,3,2,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,10.2,11.2,12.2,14.1/rA:24SO1NN2N2N2NC3C3C3C3C3CC3CHHHHHHHHH/rB:;;;;;;s3;s4s5s8;s6s7s8;s3s4;s1s2s3;s1;s5s6;s13;s11;s13;s13;s14;s7;s7;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.733309 0.000000 2.744966 2.348759 0.000000 4.384764 4.651454 2.306576 0.000000 6.271595 5.465036 3.595331 2.470481 0.000000 6.443320 4.618794 3.813880 4.152854 2.451712 0.000000 5.240099 2.784682 3.277325 4.837320 4.243628 2.341107 0.000000 4.150812 2.993929 1.434127 2.346897 2.472284 2.401189 2.490556 0.000000 4.912979 4.333212 2.273632 1.424918 1.363165 2.737442 3.747177 1.428926 0.000000 5.151749 3.241779 2.664540 3.678830 2.881065 1.380021 1.365876 1.432149 2.453740 0.000000 3.063698 3.680809 1.431944 1.322936 3.499600 4.570223 4.580292 2.278124 2.184948 3.705572 0.000000 1.843271 1.257548 1.411806 3.653510 4.940354 4.693572 3.408090 2.563378 3.658907 3.358473 2.536210 0.000000 1.903326 2.910787 4.159333 6.138675 7.748201 7.415207 5.693392 5.393537 6.431961 6.041084 4.840557 2.831147 0.000000 6.835195 5.471856 4.093349 3.634466 1.364619 1.363217 3.591700 2.703907 2.271601 2.367064 4.422717 5.255001 8.076384 0.000000 2.865184 3.399940 4.766072 6.725564 8.235282 7.797705 6.020235 5.901196 6.959861 6.448880 5.477194 3.500858 1.532111 8.504070 0.000000 2.648936 4.088540 2.202918 2.141529 4.518382 5.648228 5.476491 3.315270 3.244605 4.722619 1.087838 2.839121 4.536585 5.500322 5.211166 0.000000 2.446076 2.450088 4.143241 6.294139 7.631656 7.012993 5.115724 5.202950 6.377852 5.639390 5.061704 2.751771 1.101502 7.803200 2.197061 4.955258 0.000000 2.409205 3.920640 4.970888 6.782196 8.554822 8.359108 6.687390 6.269780 7.217038 6.994285 5.465406 3.726073 1.102671 8.963326 2.208702 4.993162 1.800824 0.000000 7.927352 6.516661 5.184959 4.543192 2.093655 2.085123 4.425998 3.797555 3.264710 3.332567 5.445683 6.344672 9.161823 1.094042 9.568372 6.509144 8.865938 10.052698 0.000000 4.523335 1.889207 3.047577 4.992464 4.883536 3.280061 1.024489 2.731405 4.134443 2.078647 4.461233 2.762018 4.758853 4.435845 5.083315 5.213038 4.141537 5.761206 5.347110 0.000000 6.225539 3.674449 4.282107 5.697865 4.748037 2.478194 1.018573 3.375646 4.495014 2.042808 5.550405 4.405006 6.550800 3.837782 6.812630 6.474558 5.899137 7.546987 4.472278 1.792770 0.000000 3.061180 4.182599 5.112355 6.811925 8.518314 8.345905 6.764171 6.326701 7.225184 7.032027 5.571174 4.014826 2.194487 8.922077 1.103440 5.144622 3.118339 2.570130 9.986964 5.890140 7.600487 0.000000 3.096663 2.864062 4.332469 6.348649 7.614761 7.019031 5.232994 5.293513 6.410438 5.707004 5.196359 3.147862 2.184577 7.779206 1.102887 5.125915 2.529136 3.119969 8.814944 4.334226 5.983493 1.793148 0.000000 3.842583 4.104286 5.750153 7.786303 9.205181 8.581457 6.637723 6.820069 7.952555 7.230872 6.539455 4.423683 2.167960 9.384363 1.106696 6.288484 2.553306 2.554532 10.434816 5.655062 7.338296 1.788429 1.786057 0.000000 C8H9N5OS 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 0 214.18349999999987 AuxInfo=1/0/N:15,13,14,11,8,10,9,12,7,6,5,4,3,2,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,10.2,11.2,12.2,14.1/rA:24SO1NN2N2N2NC3C3C3C3C3CC3CHHHHHHHHH/rB:;;;;;;s3;s4s5s8;s6s7s8;s3s4;s1s2s3;s1;s5s6;s13;s11;s13;s13;s14;s7;s7;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 1.1934116 0.3229619 0.2620992 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= 6328 NPrTT= 32219 LenC2= 5696 LenP2D= 18877. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 176 RedAO= T EigKep= 1.59D-03 NBF= 176 NBsUse= 176 1.00D-06 EigRej= -1.00D+00 NBFU= 176 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= 173 173 173 173 173 MxSgAt= 24 MxSgA2= 24. 1 Closed 1 0 1 -1056.08722689639 -1055.21108926416 0.876137632233 -1055.79195875613 -0.580869491968 -1056.27159413686 -0.479635380729 -1056.33447320554 -0.062879068683 -1056.38720098712 -0.052727781580 -1056.39392315597 -0.006722168854 -1056.39504523412 -0.001122078146 -1056.39516647361 -0.000121239496 -1056.39517985010 -0.000013376481 -1056.39518125341 -0.000001403314 -1056.39521087425 -0.000029620840 -1056.39521093779 -0.000000063545 -1056.39521092078 0.000000017016 -1056.39521109444 -0.000000173665 -1056.39521112492 -0.000000030477 -1056.39521112559 -0.000000000667 -1056.39521112564 -0.000000000054 -1056.39521112566 -0.000000000017 -1056.39521113 19 1.052435822211e+03 -4.607282610229e+03 1.434993890875e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=124200130. IVT= 113926 IEndB= 113926 NGot= 939524096 MDV= 818096495 LenX= 818096495 LenY= 818065078 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= 15576 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= 24. Will process 25 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111 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= 939523676 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=124093542. 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= 15576 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 75 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 72 vectors produced by pass 0 Test12= 9.13D-15 1.33D-09 XBig12= 5.18D+02 1.33D+01. AX will form 72 AO Fock derivatives at one time. 72 vectors produced by pass 1 Test12= 9.13D-15 1.33D-09 XBig12= 2.11D+02 2.80D+00. 72 vectors produced by pass 2 Test12= 9.13D-15 1.33D-09 XBig12= 1.22D+00 1.12D-01. 72 vectors produced by pass 3 Test12= 9.13D-15 1.33D-09 XBig12= 1.50D-03 3.78D-03. 61 vectors produced by pass 4 Test12= 9.13D-15 1.33D-09 XBig12= 5.02D-07 7.02D-05. 14 vectors produced by pass 5 Test12= 9.13D-15 1.33D-09 XBig12= 4.26D-11 7.08D-07. 2 vectors produced by pass 6 Test12= 9.13D-15 1.33D-09 XBig12= 6.04D-15 1.41D-08. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 365 with 75 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 147.92 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 225.837 -1.515 150.297 5.603 -2.304 67.629 412.935 -25.429 376.909 21.671 -12.209 103.172 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1090.100S 2018-02-10T14:50:09.000+01:00 -88.13310 -18.80793 -14.11047 -14.02490 -14.02453 -14.00705 -14.00311 -10.07565 -10.01340 -9.99773 -9.98144 -9.97628 -9.96642 -9.96089 -9.91469 -7.73452 -5.75755 -5.75210 -5.74468 -1.02232 -0.97023 -0.91557 -0.87360 -0.84765 -0.79717 -0.76914 -0.73139 -0.68782 -0.64120 -0.62206 -0.59821 -0.58031 -0.54849 -0.51475 -0.50610 -0.47799 -0.46328 -0.45591 -0.44111 -0.43427 -0.42259 -0.41605 -0.40102 -0.38951 -0.38297 -0.37061 -0.36552 -0.33853 -0.32759 -0.32261 -0.28222 -0.27907 -0.26005 -0.25755 -0.25078 -0.24121 -0.20970 -0.20855 -0.11304 -0.06664 -0.04436 -0.03886 -0.01998 -0.01057 0.06665 0.08097 0.08158 0.08572 0.08864 0.11043 0.12626 0.13452 0.13779 0.13870 0.14580 0.15337 0.16778 0.17059 0.17547 0.19294 0.21283 0.21598 0.22540 0.23274 0.23734 0.24701 0.25268 0.26221 0.26410 0.27349 0.28111 0.28835 0.29025 0.29734 0.30439 0.32190 0.34329 0.34737 0.35516 0.37017 0.37296 0.38203 0.38941 0.39738 0.40949 0.42691 0.43770 0.45864 0.47980 0.49566 0.49728 0.49928 0.54800 0.55738 0.56326 0.57238 0.57749 0.58816 0.62017 0.62504 0.63215 0.63746 0.66036 0.68737 0.70061 0.71308 0.73067 0.74273 0.74870 0.79549 0.81290 0.83368 0.85906 0.86877 0.90553 0.91203 0.93718 0.96479 0.98481 1.00665 1.03711 1.05312 1.06494 1.06859 1.08261 1.10029 1.11703 1.14633 1.18445 1.19787 1.27368 1.31665 1.36915 1.40133 1.46577 1.51209 1.62535 5.09491 5.10845 5.24617 7.38718 22.31703 22.36712 22.42988 22.47999 22.49145 22.56310 22.59912 22.65851 31.43922 31.45252 31.49571 31.53251 31.55132 41.48814 191.63773 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 S O N N N N N C C C C C C C C H H H H H H H H H 0.184686 -0.235585 -0.210336 -0.000922 0.027099 -0.056842 -0.630383 0.154148 -0.110375 0.178441 -0.171076 -0.066769 -0.576205 -0.373977 -0.618356 0.280216 0.291658 0.260465 0.249167 0.381267 0.332720 0.231546 0.251323 0.228091 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 S O N N N N N C C C C C C C C 0.184686 -0.235585 -0.210336 -0.000922 0.027099 -0.056842 0.083604 0.154148 -0.110375 0.178441 0.109139 -0.066769 -0.024082 -0.124809 0.092603 0.00000 -2.68280635e+00 1.25465662e+00 -1.31545475e-01 2.25837285e+02 -1.51545208e+00 1.50296826e+02 5.60280125e+00 -2.30418581e+00 6.76290053e+01 -9.9249 -6.1963 -0.0015 -0.0011 -0.0010 2.9882 21.6281 39.9834 59.3229 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 20.9994 39.9289 59.3079 88.6381 128.0875 180.3550 202.9300 218.9890 236.2160 273.8940 297.1864 313.3921 336.7839 445.3570 512.2578 517.4380 547.3695 550.9617 554.6666 584.1210 600.5255 624.2578 635.5778 679.7502 691.9023 736.8537 757.7774 788.4861 828.9892 833.8362 849.4613 940.3307 970.5716 981.0284 1027.3344 1062.5346 1071.5339 1125.4579 1175.3812 1239.3842 1249.1476 1254.4280 1282.1506 1291.7452 1314.1461 1330.8243 1362.8029 1395.0433 1427.9473 1431.3547 1464.1429 1466.1509 1478.5559 1519.1168 1549.1516 1608.8566 1629.5686 2989.1494 3041.8527 3082.5591 3098.7698 3126.1035 3166.7150 3236.1987 3440.5792 3644.0845 4.8579 4.1656 3.9035 7.7669 2.6445 7.5553 1.9455 5.2653 4.2069 2.1961 6.7917 4.7978 3.5564 6.7582 6.8486 8.2105 1.6805 6.9482 3.9023 2.3445 5.5054 6.8991 5.4746 8.1063 8.2436 1.1020 1.1889 5.7641 9.3020 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