Gaussian 09 GINC-KIMIK2031 CBGUSER 000181605 EM64L-G09RevD.01 19-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 176.15539999999993 0 1 AuxInfo=1/0/N:11,12,8,10,7,9,5,6,4,3,2,1/CRV:3.3,4.3,5.3,6.3,9.2,11.1/rA:22SO1NN2NNC3C3C3C3CCHHHHHHHHHH/rB:;;;;;s2s3;s5s7;s1s3s4;s4s6s8;s3;s1;s11;s11;s11;s5;s5;s6;s6;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-17428.inp" -scrdir="/scratch/" chk=000181605.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 1/7=-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=-1,14=-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=-1,14=-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 000181605 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 32 16 14 14 14 14 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 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 2 2 2 2 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 (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 1 1 2 3 3 3 4 4 5 5 5 6 6 6 7 8 11 11 11 12 12 12 9 12 7 7 9 11 9 10 8 16 17 10 18 19 8 10 13 14 15 20 21 22 1.7671 1.7985 1.217 1.4721 1.3822 1.4813 1.3296 1.4127 1.4457 1.0205 1.0206 1.371 1.0048 1.0111 1.4387 1.4042 1.1124 1.1032 1.1031 1.0998 1.0998 1.0978 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 7 7 9 9 8 8 16 10 10 18 2 2 3 5 5 7 1 1 3 4 4 6 3 3 3 13 13 14 1 1 1 20 20 21 1 3 3 3 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 12 9 11 11 10 16 17 17 18 19 19 3 8 8 7 10 10 3 4 4 6 8 8 13 14 15 14 15 15 20 21 22 21 22 22 104.3324 119.8782 118.8508 121.271 118.0417 109.5152 109.5195 106.6126 121.2101 119.6154 119.159 116.8431 128.3848 114.7721 120.4112 118.3768 121.212 116.6506 118.4654 124.884 115.4225 121.2119 123.3653 109.1259 111.3347 111.3802 107.5718 107.5775 109.7011 111.8315 111.8401 107.9439 107.1232 109.0339 109.0138 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 12 12 9 9 9 9 9 11 11 7 7 11 11 7 7 7 9 9 9 10 10 9 9 16 16 17 17 18 18 19 19 2 2 3 3 5 5 7 7 1 1 1 1 1 3 3 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 9 9 12 12 12 7 7 7 7 9 9 9 9 11 11 11 11 11 11 9 9 10 10 8 8 8 8 10 10 10 10 8 8 8 8 10 10 10 10 3 4 20 21 22 2 8 2 8 1 4 1 4 13 14 15 13 14 15 1 3 6 8 7 10 7 10 4 8 4 8 5 10 5 10 4 6 4 6 179.8431 -0.1526 60.1789 -59.9706 -179.886 179.991 0.0484 -0.0505 -179.9931 179.9322 -0.0725 -0.0253 179.97 0.5954 -117.9918 119.2174 -179.4467 61.9661 -60.8247 -179.8995 0.1053 179.6906 -0.1198 58.5367 -121.4855 -58.0442 121.9336 0.91 -179.2841 179.4685 -0.7256 -0.0246 179.9983 179.9101 -0.0671 -179.8722 0.3328 0.1054 -179.6896 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 106 132 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 22 22 22 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= 4656 NPrTT= 23286 LenC2= 4348 LenP2D= 14710. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 148 RedAO= T EigKep= 1.68D-03 NBF= 148 NBsUse= 148 1.00D-06 EigRej= -1.00D+00 NBFU= 148 Using GEDIIS/GDIIS optimizer. local minimum Step number 4 out of a maximum of 106 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00390 0.00616 0.00806 0.01055 0.01084 0.01151 0.01326 0.01571 0.01811 0.01851 0.01935 0.02069 0.02075 0.02180 0.04809 0.07261 0.07730 0.10030 0.10443 0.11399 0.15992 0.16000 0.16000 0.16000 0.16000 0.16000 0.16013 0.16073 0.16430 0.20906 0.24990 0.25000 0.25000 0.25000 0.25000 0.25000 0.25297 0.26069 0.28228 0.28676 0.32406 0.33327 0.33340 0.33707 0.33708 0.33895 0.34584 0.35926 0.38942 0.39890 0.42297 0.44002 0.44255 0.44545 0.45838 0.46864 0.48414 0.51221 0.58050 0.91800 RFO step: Lambda=-6.74367237D-06. 1 2 3 0.00260324 0.00000348 0.00000000 0.00000268 0.00000091 0.00000091 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 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 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 3.46686 3.54637 2.40724 2.78551 2.60785 2.79227 2.50813 2.63173 2.73230 1.94502 1.94495 2.58913 1.92012 1.92950 2.72401 2.66454 2.08120 2.08681 2.08680 2.07539 2.07531 2.08182 1.73651 2.09881 2.04913 2.13524 2.05138 1.96158 1.96126 1.90453 2.09666 2.03452 2.15198 2.08355 2.20361 1.99602 2.11610 2.06785 2.09924 2.02103 2.08159 2.18056 2.04083 2.14034 2.10201 1.85558 1.93269 1.93270 1.91724 1.91728 1.90788 1.91224 1.91234 1.83656 1.91849 1.94114 1.94130 -3.13878 0.00287 1.05165 -1.05445 3.14007 -3.13954 0.00137 0.00101 -3.14126 3.13981 -0.00185 -0.00069 3.14084 0.00278 -2.07912 2.08471 -3.13988 1.06141 -1.05795 -3.14103 0.00063 -3.14152 0.00099 1.08865 -2.05275 -1.06773 2.07406 0.00443 -3.13806 3.13908 -0.00341 -0.00043 3.14097 -3.14128 0.00011 3.14007 -0.00057 -0.00132 3.14122 -0.00047 0.00047 -0.00135 -0.00071 0.00039 0.00003 -0.00005 0.00016 -0.00062 -0.00018 -0.00019 -0.00017 -0.00022 0.00007 0.00020 0.00010 0.00008 -0.00005 -0.00005 -0.00002 -0.00001 -0.00019 -0.00008 0.00000 -0.00023 0.00023 0.00016 -0.00001 0.00000 -0.00001 0.00022 -0.00010 -0.00013 -0.00040 0.00024 0.00016 0.00005 -0.00009 0.00004 0.00038 -0.00029 -0.00009 0.00018 -0.00027 0.00009 0.00004 -0.00002 -0.00003 -0.00005 -0.00006 0.00012 -0.00011 -0.00009 -0.00013 0.00009 0.00011 0.00011 0.00002 0.00001 -0.00001 0.00000 0.00000 -0.00003 0.00002 -0.00004 0.00002 -0.00002 -0.00001 -0.00001 0.00000 0.00000 0.00005 -0.00006 -0.00001 0.00005 -0.00007 0.00000 -0.00001 0.00001 0.00001 0.00001 0.00001 0.00003 0.00003 -0.00002 -0.00002 0.00000 0.00000 0.00003 0.00004 -0.00003 -0.00002 0.00001 0.00001 0.00000 0.00000 0.00022 0.00051 0.00012 -0.00010 -0.00012 0.00009 -0.00011 -0.00005 -0.00012 -0.00010 -0.00010 0.00005 -0.00007 0.00001 -0.00014 0.00016 0.00001 -0.00001 -0.00001 -0.00005 -0.00005 -0.00006 -0.00002 -0.00009 0.00018 -0.00008 0.00003 0.00015 0.00015 0.00006 0.00007 -0.00028 0.00021 0.00001 -0.00018 0.00017 0.00011 0.00002 -0.00013 -0.00005 -0.00001 0.00006 0.00013 -0.00004 -0.00010 0.00000 -0.00009 -0.00008 0.00010 0.00009 -0.00002 -0.00030 -0.00029 -0.00007 0.00024 0.00019 0.00019 -0.00007 -0.00005 -0.00010 -0.00003 -0.00006 0.00005 -0.00001 0.00004 -0.00001 -0.00001 -0.00003 0.00000 -0.00002 -0.00009 -0.00017 -0.00002 -0.00010 -0.00017 -0.00003 0.00000 0.00002 0.00001 0.00001 0.00023 0.00024 -0.00007 -0.00006 -0.00010 -0.00010 0.00004 0.00004 -0.00001 -0.00002 0.00004 0.00004 -0.00005 -0.00005 -0.00004 -0.00005 -0.00145 0.00227 -0.00123 -0.00196 0.00077 0.00004 -0.00013 0.00034 -0.00154 -0.00038 -0.00041 -0.00037 -0.00047 0.00019 0.00046 0.00030 0.00019 -0.00015 -0.00014 -0.00008 -0.00005 -0.00060 -0.00052 -0.00004 -0.00081 0.00085 0.00073 0.00030 0.00035 0.00006 0.00144 -0.00081 -0.00063 -0.00126 0.00068 0.00058 0.00025 -0.00032 0.00007 0.00158 -0.00120 -0.00038 0.00073 -0.00096 0.00023 -0.00022 -0.00008 -0.00011 -0.00043 -0.00055 0.00132 -0.00078 -0.00069 -0.00096 0.00068 0.00084 0.00079 0.00172 0.00123 -0.00075 -0.00067 -0.00071 -0.00283 0.00167 -0.00337 0.00113 -0.00119 -0.00067 -0.00062 -0.00010 -0.00092 -0.00023 -0.00177 -0.00147 -0.00079 -0.00232 -0.00006 -0.00060 0.00100 0.00076 0.00236 0.00200 0.00179 0.00143 -0.00129 -0.00106 -0.00020 0.00003 0.00299 0.00336 -0.00187 -0.00150 0.00071 0.00047 0.00035 0.00011 -0.00123 0.00278 -0.00112 -0.00207 0.00065 0.00012 -0.00024 0.00029 -0.00165 -0.00049 -0.00051 -0.00032 -0.00054 0.00020 0.00032 0.00045 0.00020 -0.00015 -0.00015 -0.00013 -0.00011 -0.00066 -0.00054 -0.00013 -0.00063 0.00077 0.00076 0.00045 0.00050 0.00011 0.00151 -0.00109 -0.00042 -0.00125 0.00050 0.00074 0.00036 -0.00030 -0.00006 0.00153 -0.00122 -0.00031 0.00087 -0.00100 0.00013 -0.00022 -0.00017 -0.00019 -0.00032 -0.00045 0.00130 -0.00108 -0.00097 -0.00103 0.00092 0.00102 0.00098 0.00165 0.00118 -0.00084 -0.00070 -0.00077 -0.00278 0.00167 -0.00333 0.00112 -0.00120 -0.00069 -0.00062 -0.00011 -0.00101 -0.00040 -0.00179 -0.00157 -0.00096 -0.00235 -0.00005 -0.00057 0.00101 0.00077 0.00260 0.00224 0.00172 0.00136 -0.00139 -0.00116 -0.00016 0.00007 0.00298 0.00334 -0.00183 -0.00147 0.00066 0.00042 0.00031 0.00006 3.46563 3.54915 2.40613 2.78345 2.60850 2.79240 2.50789 2.63202 2.73064 1.94454 1.94444 2.58881 1.91958 1.92970 2.72433 2.66499 2.08141 2.08666 2.08666 2.07526 2.07521 2.08116 1.73597 2.09868 2.04850 2.13601 2.05214 1.96203 1.96175 1.90464 2.09818 2.03343 2.15156 2.08231 2.20411 1.99676 2.11645 2.06755 2.09919 2.02255 2.08038 2.18025 2.04169 2.13934 2.10215 1.85536 1.93253 1.93251 1.91692 1.91682 1.90918 1.91116 1.91137 1.83553 1.91941 1.94216 1.94228 -3.13712 0.00405 1.05081 -1.05515 3.13930 3.14087 0.00304 -0.00231 -3.14015 3.13861 -0.00254 -0.00131 3.14073 0.00177 -2.07951 2.08292 -3.14145 1.06045 -1.06030 -3.14108 0.00005 -3.14050 0.00177 1.09124 -2.05051 -1.06601 2.07543 0.00304 -3.13922 3.13891 -0.00334 0.00255 -3.13888 3.14008 -0.00136 3.14074 -0.00016 -0.00101 3.14128 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.001348 0.000217 0.008738 0.002603 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.980877e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 1 1 2 3 3 3 4 4 5 5 5 6 6 6 7 8 11 11 11 12 12 12 9 12 7 7 9 11 9 10 8 16 17 10 18 19 8 10 13 14 15 20 21 22 1.8346 1.8767 1.2739 1.474 1.38 1.4776 1.3272 1.3927 1.4459 1.0293 1.0292 1.3701 1.0161 1.021 1.4415 1.41 1.1013 1.1043 1.1043 1.0983 1.0982 1.1017 -DE/DX = -0.0005|-DE/DX = 0.0005|-DE/DX = -0.0013|-DE/DX = -0.0007|-DE/DX = 0.0004|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = -0.0006|-DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = -0.0002|-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 = 0.0|-DE/DX = 0.0|-DE/DX = -0.0002 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 9 7 7 9 9 8 8 16 10 10 18 2 2 3 5 5 7 1 1 3 4 4 6 3 3 3 13 13 14 1 1 1 20 20 21 1 3 3 3 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 12 9 11 11 10 16 17 17 18 19 19 3 8 8 7 10 10 3 4 4 6 8 8 13 14 15 14 15 15 20 21 22 21 22 22 99.4945 120.2531 117.4066 122.3403 117.5356 112.3903 112.3716 109.1214 120.1299 116.5697 123.2992 119.3788 126.2576 114.3636 121.2433 118.4789 120.2778 115.7962 119.2666 124.9372 116.9307 122.6327 120.4366 106.317 110.7352 110.7354 109.8499 109.8518 109.3137 109.5635 109.5692 105.2272 109.9216 111.219 111.2284 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0002|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0004|-DE/DX = 0.0002|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0004|-DE/DX = -0.0003|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = -0.0003|-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 = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 12 12 9 9 9 9 9 11 11 7 7 11 11 7 7 7 9 9 9 10 10 9 9 16 16 17 17 18 18 19 19 2 2 3 3 5 5 7 1 1 1 1 1 3 3 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 9 9 12 12 12 7 7 7 7 9 9 9 9 11 11 11 11 11 11 9 9 10 10 8 8 8 8 10 10 10 10 8 8 8 8 10 10 10 3 4 20 21 22 2 8 2 8 1 4 1 4 13 14 15 13 14 15 1 3 6 8 7 10 7 10 4 8 4 8 5 10 5 10 4 6 4 -179.8387 0.1647 60.255 -60.4156 179.9127 180.1177 0.0787 0.058 -179.9811 179.8978 -0.1058 -0.0394 179.957 0.159 -119.1247 119.4452 -179.9021 60.8142 -60.6159 -179.9679 0.0359 -179.9956 0.0569 62.3748 -117.6138 -61.1763 118.8351 0.2537 -179.7976 179.856 -0.1952 -0.0244 -180.0359 180.0179 0.0063 179.9129 -0.0328 -0.0758 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 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C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 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 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S 0.74102 1.22740 0.97703 1.00806 1.08634 0.79046 1.79117 1.79658 1.80976 0.21158 0.21041 0.20915 0.61340 0.68722 0.84436 0.33753 0.46587 0.90463 1.13240 0.85929 0.96639 0.83453 1.23855 1.11906 1.06673 0.39022 0.25995 0.38663 1.15927 0.83095 0.83043 0.71162 0.97591 0.95784 1.13063 0.08603 0.06234 0.40956 1.15961 0.83047 0.87127 0.72828 0.96975 1.04660 0.95191 0.02530 0.12482 0.32873 1.15936 0.83100 0.84064 0.79395 0.91243 1.19778 0.96332 0.19600 0.52334 0.19636 1.15903 0.83134 0.82122 0.72947 1.01342 0.96335 1.18835 0.18799 0.19504 0.52300 1.17447 0.81389 0.78879 0.17482 0.81175 0.93024 0.78513 0.09338 0.08945 0.16777 1.17416 0.81424 0.73433 0.38122 0.81901 0.89096 0.92592 -0.00122 0.06962 0.28842 1.17436 0.81432 0.77296 0.47149 0.88953 0.87666 0.81191 0.01321 0.16247 0.22688 1.17447 0.81401 0.77844 0.26488 0.86848 0.88341 0.77754 0.03585 0.03711 0.18641 1.17422 0.81440 0.73049 0.72120 0.94097 0.79939 0.95668 0.18921 0.10972 0.20503 1.17419 0.81433 0.72826 0.80583 0.93441 0.83389 0.96819 0.20655 0.11913 0.26107 0.49647 0.21991 0.50871 0.24410 0.50872 0.24436 0.50169 0.20991 0.50161 0.20999 0.49575 0.18724 0.48624 0.16961 0.50449 0.21293 0.50447 0.21308 0.50558 0.24382 1.8611 2.7195 -0.5701 3.3443 -70.8877 -72.4558 -78.4001 -3.8140 -0.3745 -1.0252 3.0268 1.4588 -4.4856 -3.8140 -0.3745 -1.0252 -54.7651 49.6476 38.9705 -4.0077 27.5114 5.8775 -25.8230 2.2070 3.0250 -5.0169 -1841.1885 -964.0723 -144.6751 89.4272 60.8829 -93.0812 48.9689 87.6699 71.2045 -530.2358 -353.0044 -210.7136 15.5544 43.4338 6.6398 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 176.15539999999993 AuxInfo=1/0/N:11,12,8,10,7,9,5,6,4,3,2,1/CRV:3.3,4.3,5.3,6.3,9.2,11.1/rA:22SO1NN2NNC3C3C3C3CCHHHHHHHHHH/rB:;;;;;s2s3;s5s7;s1s3s4;s4s6s8;s3;s1;s11;s11;s11;s5;s5;s6;s6;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.102770 0.000000 2.733792 2.374408 0.000000 2.740077 4.159758 2.400804 0.000000 6.044256 2.952206 3.806324 3.754573 0.000000 5.090934 4.831121 4.132364 2.354798 2.794968 0.000000 4.133789 1.273858 1.474031 2.888689 2.516039 3.728278 0.000000 4.600552 2.423338 2.450247 2.458746 1.445870 2.413017 1.441484 0.000000 1.834582 3.620421 1.380014 1.327243 4.209714 3.557022 2.475263 2.766609 0.000000 4.032873 3.671925 2.763312 1.392653 2.454164 1.370109 2.472969 1.410014 2.325957 0.000000 2.996088 2.786421 1.477608 3.747944 5.033633 5.609664 2.522143 3.800794 2.503877 4.240890 0.000000 1.876657 6.450583 4.135536 2.877720 6.627139 4.864645 5.296329 5.280431 2.832554 4.249102 4.771616 0.000000 4.088997 2.204625 2.076208 4.477010 4.914229 6.029898 2.478335 3.908903 3.364269 4.676342 1.101326 5.831355 0.000000 2.902676 3.536789 2.134996 4.099085 5.696066 6.080969 3.253028 4.440322 2.836749 4.743490 1.104295 4.696916 1.805080 0.000000 2.900456 3.540737 2.134993 4.097794 5.698176 6.080352 3.255051 4.441541 2.835467 4.743106 1.104288 4.696582 1.805096 1.801546 0.000000 6.524682 2.997596 4.181198 4.368715 1.029261 3.479538 2.832340 2.069699 4.718043 3.136342 5.282774 7.195149 5.042479 5.827213 6.084845 0.000000 6.526607 2.983475 4.176630 4.374623 1.029225 3.491475 2.824412 2.069455 4.719387 3.143185 5.274909 7.203095 5.030141 6.074367 5.824480 1.677111 0.000000 5.119204 5.715908 4.699860 2.536979 3.810782 1.016084 4.545196 3.334369 3.856523 2.075388 6.151459 4.517790 6.703100 6.542602 6.540376 4.471232 4.482892 0.000000 6.003099 4.920182 4.704674 3.268478 2.365262 1.021050 3.993751 2.559043 4.362122 2.042352 6.166371 5.878274 6.430837 6.695331 6.694537 3.004470 3.015916 1.792801 0.000000 2.471494 6.516454 4.315525 2.761114 6.413846 4.488572 5.325406 5.142773 2.995718 4.024000 5.109101 1.098251 6.117008 4.939511 5.257087 6.890712 7.115324 4.073960 5.492117 0.000000 2.471542 6.521270 4.318345 2.761412 6.417703 4.488901 5.329259 5.146047 2.997311 4.025443 5.111955 1.098208 6.119861 5.259928 4.942201 7.111532 6.905672 4.070997 5.492306 1.798372 0.000000 2.412774 7.362030 5.001421 3.971208 7.712091 5.949036 6.261754 6.347195 3.787469 5.348367 5.407959 1.101651 6.501764 5.211379 5.211377 8.265221 8.273231 5.548988 6.966025 1.815376 1.815442 0.000000 1.2073507 0.6456765 0.4240002 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= 146 146 146 146 146 MxSgAt= 22 MxSgA2= 22. 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 22 22 22 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 22 22 22 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 22 22 22 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= 4656 NPrTT= 23286 LenC2= 4342 LenP2D= 14701. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 148 RedAO= T EigKep= 1.77D-03 NBF= 148 NBsUse= 148 1.00D-06 EigRej= -1.00D+00 NBFU= 148 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= 146 146 146 146 146 MxSgAt= 22 MxSgA2= 22. 1 Closed 1 0 1 -925.905756685531 -925.591149028171 0.314607657360 -926.068803277172 -0.477654249001 -926.157861390370 -0.089058113198 -926.177680311854 -0.019818921485 -926.192648674849 -0.014968362995 -926.194186797925 -0.001538123076 -926.194275621864 -0.000088823940 -926.194287139542 -0.000011517678 -926.194345034223 -0.000057894681 -926.194344776930 0.000000257293 -926.194345251762 -0.000000474832 -926.194345354820 -0.000000103058 -926.194345396654 -0.000000041834 -926.194345398168 -0.000000001514 -926.194345398243 -0.000000000075 -926.194345398298 -0.000000000055 -926.194345398278 0.000000000020 -926.194345398 18 9.231326774146e+02 -3.809323875521e+03 1.145061520005e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=62531833. IVT= 86082 IEndB= 86082 NGot= 939524096 MDV= 878646164 LenX= 878646164 LenY= 878623819 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= 11026 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 7.32231828e-01 1.06992436e+00 -2.24298268e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 16 8 7 7 7 7 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 0.021758478 -0.033863146 0.003019186 -0.048342954 -0.061469488 0.012801288 0.009829808 0.003372790 -0.001324134 -0.012400410 0.004845128 0.000457175 0.004262868 -0.001173652 -0.000204111 -0.004804054 -0.005716079 0.000877440 0.043332638 0.047507039 -0.010518285 -0.001000138 0.010835806 -0.001525984 -0.020394625 0.009844817 0.000216810 0.018599917 -0.003166690 -0.000873157 -0.006964541 -0.008390809 0.001809794 0.001694407 0.031644300 -0.004727684 0.000789252 0.009254964 -0.001284921 0.001642599 0.002252411 -0.000209115 0.001567200 0.002269218 -0.000733570 -0.005585815 0.000669632 0.009889875 -0.007034689 -0.002032524 -0.008528147 0.010724304 0.004672910 -0.001529708 -0.008017222 -0.004414915 0.001390562 -0.000788022 -0.001145760 0.001674945 -0.001050878 -0.001574751 -0.001117343 0.002181878 -0.004221201 0.000439082 0.061469488 0.015212315 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -926.205546116236 -926.205607989482 -0.000061873245 -926.205583400387 0.000024589095 -926.205636116349 -0.000052715963 -926.205640595472 -0.000004479123 -926.205632665208 0.000007930264 -926.205632470219 0.000000194989 -926.205632807203 -0.000000336984 -926.205632913907 -0.000000106704 -926.205632930439 -0.000000016532 -926.205632930746 -0.000000000307 -926.205632930846 -0.000000000100 -926.205632930877 -0.000000000030 -926.205632931 13 9.227157273185e+02 -3.797437105440e+03 1.139383065788e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=62531833. IVT= 86082 IEndB= 86082 NGot= 939524096 MDV= 878646164 LenX= 878646164 LenY= 878623819 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= 11026 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 O O O O O O O O O O O O O O O O O O O O O O O O O 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 -88.108821 -18.723890 -14.060315 -14.012556 -14.002705 -13.987254 -10.010974 -9.993094 -9.986306 -9.928790 -9.928146 -9.924881 -7.710044 -5.733474 -5.727793 -5.719550 -0.947425 -0.908817 -0.866005 -0.815840 -0.803479 -0.738659 -0.676883 -0.657888 -0.615474 -0.575947 -0.556754 -0.519067 -0.464578 -0.455133 -0.443248 -0.435132 -0.423246 -0.416360 -0.392373 -0.388331 -0.368156 -0.366863 -0.363567 -0.339044 -0.324970 -0.306018 -0.305553 -0.239008 -0.223110 -0.216265 -0.205972 -0.200505 -0.180770 -0.054593 -0.024800 -0.010210 0.011375 0.061286 0.078639 0.079116 0.089083 0.113344 0.118744 0.123745 0.151708 0.154859 0.158158 0.165158 0.176788 0.183486 0.199625 0.210157 0.220006 0.221519 0.236208 0.243103 0.250661 0.263160 0.285918 0.290471 0.303385 0.318118 0.318931 0.346798 0.355260 0.355586 0.369871 0.378252 0.391265 0.404404 0.435935 0.456085 0.465938 0.488829 0.499933 0.509667 0.512075 0.536507 0.548021 0.572542 0.585663 0.595349 0.624691 0.635081 0.645126 0.676261 0.696160 0.706588 0.746571 0.786756 0.815803 0.822408 0.830686 0.864601 0.893891 0.907227 0.928011 0.942557 0.954318 0.960825 0.991086 1.010707 1.049185 1.063876 1.078519 1.079589 1.097365 1.137125 1.182253 1.197683 1.237556 1.369495 1.410020 1.460590 1.549138 1.728522 5.110868 5.127708 5.241914 7.405860 22.342372 22.432078 22.537892 22.558939 22.578511 22.702781 31.470305 31.479926 31.511968 31.562290 41.580805 191.659253 121.096093 29.117926 22.045420 22.045727 22.045111 22.049245 15.957255 15.956625 15.956396 15.956774 15.956147 15.955341 18.392428 17.452077 17.460870 17.472667 2.123359 2.247152 1.969284 2.064070 1.941465 1.933866 1.753758 1.659723 1.708540 1.835354 1.907223 1.418201 1.596576 1.659884 1.202579 1.613774 1.156294 1.543481 1.494056 1.007601 1.571985 1.165747 1.213413 2.277501 1.498849 1.408861 1.872159 1.917352 1.936681 1.836809 2.248718 1.920620 1.736827 1.876740 2.121165 1.966087 2.531270 1.400266 2.003414 1.611415 1.393855 1.299470 1.274309 1.496432 1.927105 1.253338 1.113773 1.348217 0.961651 1.789947 2.094695 1.593029 1.392219 1.841619 1.437462 1.317067 1.473130 1.539557 1.293648 1.899822 1.877507 1.444752 1.922246 1.825436 1.504092 2.230914 2.270230 1.439689 2.406977 2.010700 2.365215 1.568801 2.801715 2.528444 2.031879 1.964431 2.704477 2.939335 2.565335 3.070220 2.264644 2.532123 2.196712 1.896371 2.647210 2.591027 2.264540 2.381382 2.414579 2.765941 2.636262 2.576502 2.785630 3.048621 2.913476 3.029434 3.145558 2.869201 2.651241 2.947986 3.068785 2.857395 2.728294 2.531860 2.559649 2.809751 2.766516 2.544088 2.734280 2.826527 2.794977 3.663258 3.922557 3.891803 4.011665 5.135402 13.839393 13.883632 13.873446 29.766048 57.403098 57.402965 57.394059 57.394321 57.399932 57.390491 80.072248 80.073423 80.071095 80.071059 105.843113 495.227561 9.227157273185D+02 PT459.900S 2017-09-19T09:19:01.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 S O N N N N C C C C C C H H H H H H H H H H 0.288034 -0.253758 -0.154590 -0.036736 -0.614185 -0.612206 0.170315 -0.096660 -0.213788 0.179392 -0.641302 -0.845848 0.283623 0.247195 0.246924 0.288398 0.288397 0.317010 0.344155 0.282588 0.282449 0.250592 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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 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 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 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S 0.74106 1.22732 0.97806 1.00753 1.08960 0.82433 1.78997 1.79503 1.80998 0.21217 0.21105 0.20947 0.59134 0.66081 0.84235 0.37235 0.48388 0.92902 1.13251 0.85920 0.97035 0.85996 1.20690 1.10346 1.06846 0.39696 0.29139 0.40528 1.15927 0.83096 0.83026 0.71046 0.97406 0.96505 1.12464 0.08369 0.06064 0.40719 1.15958 0.83048 0.87134 0.71889 0.97628 1.05251 0.95161 0.00819 0.11482 0.32430 1.15929 0.83112 0.83065 0.78786 0.90777 1.21362 0.96118 0.19365 0.54888 0.21222 1.15906 0.83133 0.82076 0.74052 1.01084 0.96118 1.18299 0.19620 0.19440 0.51983 1.17454 0.81392 0.78622 0.21506 0.79886 0.91688 0.77456 0.08518 0.08241 0.18153 1.17418 0.81425 0.73489 0.38414 0.81644 0.89079 0.91857 0.00025 0.04914 0.27896 1.17441 0.81433 0.76745 0.49683 0.87303 0.87089 0.80253 0.01533 0.15934 0.22257 1.17445 0.81401 0.77951 0.25657 0.87443 0.88723 0.77867 0.03646 0.03836 0.19001 1.17422 0.81437 0.73272 0.72151 0.95213 0.79118 0.95639 0.18716 0.10102 0.20271 1.17429 0.81430 0.73013 0.80881 0.93452 0.78982 0.96552 0.20707 0.12727 0.25581 0.49945 0.21387 0.50823 0.24600 0.50824 0.24613 0.49480 0.20980 0.49474 0.20952 0.49003 0.19283 0.47814 0.17147 0.50500 0.21166 0.50502 0.21162 0.50545 0.25247 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 S O N N N N C C C C C C H H H H H H H H H H 0.224663 -0.294477 -0.146212 -0.007994 -0.646249 -0.617109 0.170838 -0.061621 -0.196701 0.170308 -0.633403 -0.807539 0.286673 0.245767 0.245624 0.295401 0.295733 0.317137 0.350396 0.283343 0.283353 0.242072 0.00000 6.76263463e-01 1.22338965e+00 -2.28757217e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.7189 3.1095 -0.5814 3.6003 -70.6557 -73.9537 -78.5647 -5.0306 -0.2235 -0.6828 3.7357 0.4376 -4.1733 -5.0306 -0.2235 -0.6828 -68.5027 52.4823 39.3227 -2.3381 32.0248 6.3197 -28.2647 3.9862 3.4174 -5.7763 -1854.7122 -996.6997 -146.2172 69.6724 65.7962 -90.2130 52.8451 90.6594 71.9142 -545.9646 -359.2385 -212.9573 18.2927 43.5477 5.3799 0 -926.2056329 9.768E-9 3.313E-4 2.7773761,0.3253802,-3.1027562,-3.7401484,-0.1661458,-0.5076554 C01 [X(C6H10N4O1S1)] 0.6762635 1.2233897 -0.2287572 @ -0.000550404 -0.000219288 0.000075185 0.000930861 0.000970734 -0.000290620 -0.000866688 -0.000261888 0.000063547 0.000168435 -0.000277336 0.000022925 0.000453211 -0.000164390 -0.000052399 0.000490669 -0.000094668 -0.000059313 -0.000153487 -0.001081215 0.000315161 -0.000583625 0.000051991 0.000043879 0.000700310 0.000071487 -0.000088963 -0.000369256 0.000553769 -0.000037592 0.000174665 0.000021776 -0.000000400 0.000378236 0.000730471 -0.000124254 -0.000030328 -0.000086124 0.000012607 -0.000120911 -0.000002168 0.000035372 -0.000145620 -0.000019954 -0.000030076 0.000072047 0.000045212 -0.000147568 0.000090545 0.000059869 0.000159678 -0.000281164 -0.000053655 0.000062267 -0.000072346 0.000019386 0.000005385 -0.000048037 -0.000085019 0.000013732 -0.000047232 -0.000075861 -0.000000044 -0.000189879 -0.000103129 0.000021490 176.15539999999993 AuxInfo=1/0/N:11,12,8,10,7,9,5,6,4,3,2,1/CRV:3.3,4.3,5.3,6.3,9.2,11.1/rA:22SO1NN2NNC3C3C3C3CCHHHHHHHHHH/rB:;;;;;s2s3;s5s7;s1s3s4;s4s6s8;s3;s1;s11;s11;s11;s5;s5;s6;s6;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2027 CBGUSER 000181605 EM64L-G09RevD.01 19-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 60 C1[X(C6H10N4OS)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 176.15539999999993 0 1 AuxInfo=1/0/N:11,12,8,10,7,9,5,6,4,3,2,1/CRV:3.3,4.3,5.3,6.3,9.2,11.1/rA:22SO1NN2NNC3C3C3C3CCHHHHHHHHHH/rB:;;;;;s2s3;s5s7;s1s3s4;s4s6s8;s3;s1;s11;s11;s11;s5;s5;s6;s6;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-13158.inp" -scrdir="/scratch/" chk=000181605-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 000181605 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 32 16 14 14 14 14 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 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 2 2 2 2 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 (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| 0.001038 0.000334 0.028463 0.005962 0.000450 0.000300 0.001800 0.001200 NO NO NO NO -9.036333e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 809.1326612593 148 340 148 49 49 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 22 22 22 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 0 176.15539999999993 AuxInfo=1/0/N:11,12,8,10,7,9,5,6,4,3,2,1/CRV:3.3,4.3,5.3,6.3,9.2,11.1/rA:22SO1NN2NNC3C3C3C3CCHHHHHHHHHH/rB:;;;;;s2s3;s5s7;s1s3s4;s4s6s8;s3;s1;s11;s11;s11;s5;s5;s6;s6;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.102770 0.000000 2.733792 2.374409 0.000000 2.740077 4.159759 2.400805 0.000000 6.044256 2.952206 3.806325 3.754574 0.000000 5.090933 4.831122 4.132364 2.354798 2.794968 0.000000 4.133789 1.273858 1.474031 2.888689 2.516039 3.728278 0.000000 4.600553 2.423339 2.450248 2.458747 1.445869 2.413017 1.441485 0.000000 1.834582 3.620421 1.380014 1.327243 4.209714 3.557022 2.475263 2.766609 0.000000 4.032873 3.671925 2.763312 1.392653 2.454164 1.370109 2.472969 1.410013 2.325957 0.000000 2.996087 2.786421 1.477607 3.747944 5.033633 5.609664 2.522143 3.800795 2.503877 4.240890 0.000000 1.876657 6.450583 4.135536 2.877720 6.627139 4.864645 5.296329 5.280432 2.832554 4.249102 4.771615 0.000000 4.088997 2.204625 2.076208 4.477010 4.914229 6.029898 2.478335 3.908904 3.364269 4.676342 1.101326 5.831355 0.000000 2.902676 3.536789 2.134995 4.099085 5.696066 6.080968 3.253028 4.440322 2.836748 4.743490 1.104294 4.696916 1.805081 0.000000 2.900456 3.540737 2.134993 4.097794 5.698176 6.080352 3.255051 4.441542 2.835467 4.743106 1.104289 4.696582 1.805096 1.801546 0.000000 6.524682 2.997596 4.181199 4.368715 1.029261 3.479538 2.832340 2.069699 4.718043 3.136342 5.282774 7.195149 5.042480 5.827213 6.084846 0.000000 6.526607 2.983475 4.176631 4.374623 1.029225 3.491475 2.824412 2.069454 4.719387 3.143184 5.274910 7.203095 5.030142 6.074367 5.824480 1.677111 0.000000 5.119203 5.715908 4.699860 2.536978 3.810783 1.016084 4.545196 3.334369 3.856523 2.075388 6.151458 4.517789 6.703100 6.542601 6.540376 4.471232 4.482892 0.000000 6.003099 4.920182 4.704674 3.268478 2.365262 1.021049 3.993751 2.559042 4.362121 2.042352 6.166371 5.878273 6.430837 6.695330 6.694536 3.004470 3.015915 1.792800 0.000000 2.471494 6.516454 4.315525 2.761113 6.413846 4.488572 5.325406 5.142772 2.995718 4.024000 5.109101 1.098251 6.117009 4.939511 5.257087 6.890712 7.115324 4.073959 5.492117 0.000000 2.471542 6.521270 4.318346 2.761412 6.417703 4.488901 5.329260 5.146048 2.997311 4.025443 5.111955 1.098208 6.119861 5.259929 4.942201 7.111533 6.905672 4.070997 5.492306 1.798371 0.000000 2.412774 7.362030 5.001421 3.971208 7.712091 5.949036 6.261754 6.347195 3.787469 5.348367 5.407958 1.101651 6.501763 5.211379 5.211377 8.265221 8.273230 5.548988 6.966024 1.815376 1.815442 0.000000 C6H10N4OS 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 0 176.15539999999993 AuxInfo=1/0/N:11,12,8,10,7,9,5,6,4,3,2,1/CRV:3.3,4.3,5.3,6.3,9.2,11.1/rA:22SO1NN2NNC3C3C3C3CCHHHHHHHHHH/rB:;;;;;s2s3;s5s7;s1s3s4;s4s6s8;s3;s1;s11;s11;s11;s5;s5;s6;s6;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;; 1.2073506 0.6456765 0.4240002 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= 4656 NPrTT= 23286 LenC2= 4342 LenP2D= 14701. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 148 RedAO= T EigKep= 1.77D-03 NBF= 148 NBsUse= 148 1.00D-06 EigRej= -1.00D+00 NBFU= 148 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= 146 146 146 146 146 MxSgAt= 22 MxSgA2= 22. 1 Closed 1 0 1 -925.909970095668 -925.099740490781 0.810229604887 -925.779802244439 -0.680061753658 -926.109531628294 -0.329729383855 -926.158778840212 -0.049247211918 -926.200241734084 -0.041462893873 -926.204582232580 -0.004340498495 -926.205548430788 -0.000966198209 -926.205608654721 -0.000060223932 -926.205611657638 -0.000003002917 -926.205625505622 -0.000013847985 -926.205625485808 0.000000019814 -926.205625602690 -0.000000116882 -926.205625693740 -0.000000091050 -926.205625731895 -0.000000038156 -926.205625732374 -0.000000000479 -926.205625732484 -0.000000000110 -926.205625732527 -0.000000000043 -926.205625733 18 9.227157815566e+02 -3.797437035428e+03 1.139382966879e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=62532077. IVT= 86326 IEndB= 86326 NGot= 939524096 MDV= 878645920 LenX= 878645920 LenY= 878623575 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= 11026 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= 22. Will process 23 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111 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= 939523724 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=62452395. 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= 11026 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 66 vectors produced by pass 0 Test12= 7.03D-15 1.45D-09 XBig12= 3.58D+02 1.21D+01. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 7.03D-15 1.45D-09 XBig12= 1.39D+02 2.01D+00. 66 vectors produced by pass 2 Test12= 7.03D-15 1.45D-09 XBig12= 6.64D-01 1.23D-01. 66 vectors produced by pass 3 Test12= 7.03D-15 1.45D-09 XBig12= 3.31D-04 2.49D-03. 48 vectors produced by pass 4 Test12= 7.03D-15 1.45D-09 XBig12= 9.05D-08 5.96D-05. 11 vectors produced by pass 5 Test12= 7.03D-15 1.45D-09 XBig12= 9.69D-12 3.08D-07. 2 vectors produced by pass 6 Test12= 7.03D-15 1.45D-09 XBig12= 1.10D-15 5.07D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 325 with 69 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 118.88 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 157.239 3.480 141.362 0.015 -0.007 58.028 275.528 20.186 316.250 0.083 0.034 89.369 (Enter /mnt/data/applications/G09/g09/l716.exe) PT779.300S 2017-09-19T09:22:21.000+02:00 -88.10881 -18.72390 -14.06032 -14.01256 -14.00271 -13.98726 -10.01098 -9.99310 -9.98631 -9.92879 -9.92814 -9.92489 -7.71003 -5.73346 -5.72778 -5.71954 -0.94743 -0.90882 -0.86601 -0.81584 -0.80348 -0.73865 -0.67688 -0.65789 -0.61547 -0.57595 -0.55676 -0.51907 -0.46458 -0.45514 -0.44325 -0.43513 -0.42325 -0.41636 -0.39237 -0.38833 -0.36815 -0.36687 -0.36357 -0.33905 -0.32498 -0.30602 -0.30555 -0.23901 -0.22310 -0.21626 -0.20598 -0.20051 -0.18077 -0.05460 -0.02481 -0.01020 0.01138 0.06127 0.07863 0.07911 0.08908 0.11334 0.11873 0.12375 0.15170 0.15486 0.15816 0.16516 0.17679 0.18346 0.19962 0.21015 0.21996 0.22150 0.23615 0.24310 0.25066 0.26314 0.28581 0.29046 0.30339 0.31798 0.31892 0.34676 0.35517 0.35559 0.36985 0.37825 0.39124 0.40435 0.43590 0.45605 0.46594 0.48880 0.49995 0.50966 0.51207 0.53650 0.54802 0.57253 0.58564 0.59534 0.62465 0.63510 0.64511 0.67628 0.69619 0.70657 0.74660 0.78671 0.81585 0.82241 0.83067 0.86458 0.89391 0.90720 0.92800 0.94255 0.95432 0.96078 0.99106 1.01070 1.04912 1.06388 1.07852 1.07958 1.09734 1.13708 1.18224 1.19765 1.23753 1.36946 1.40996 1.46050 1.54910 1.72848 5.11087 5.12772 5.24191 7.40586 22.34237 22.43208 22.53790 22.55895 22.57851 22.70277 31.47030 31.47992 31.51196 31.56228 41.58080 191.65927 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 S O N N N N C C C C C C H H H H H H H H H H 0.224608 -0.294397 -0.146020 -0.007792 -0.646168 -0.617037 0.170542 -0.061542 -0.196900 0.170161 -0.633388 -0.807534 0.286684 0.245751 0.245616 0.295417 0.295745 0.317128 0.350387 0.283337 0.283345 0.242058 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 S O N N N N C C C C C C 0.224608 -0.294397 -0.146020 -0.007792 -0.055007 0.050479 0.170542 -0.061542 -0.196900 0.170161 0.144663 0.001205 0.00000 -7.20287118e-01 -1.21932653e+00 2.56421692e-03 1.57238663e+02 3.47970635e+00 1.41362469e+02 1.47838373e-02 -7.32622431e-03 5.80277096e+01 -111.9992 -6.6388 -0.0026 -0.0019 -0.0017 5.8671 9.6988 66.6703 93.9642 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 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 -111.9700 66.6584 93.9579 112.9146 124.1604 161.2894 169.4839 178.8005 269.0468 277.6657 282.9991 310.5761 319.3368 364.7827 370.6444 460.7903 470.8158 548.7904 615.9433 626.9480 650.5850 653.2043 668.3116 694.5312 742.5517 784.0657 828.2448 930.4173 987.6676 993.0458 1006.2340 1066.5394 1121.3568 1175.8747 1184.4461 1210.4181 1266.9725 1319.4365 1344.5895 1412.1064 1433.0253 1438.8145 1451.8464 1471.2138 1487.4466 1517.1485 1542.9114 1595.8406 1615.5218 1661.4077 2988.6836 3025.1188 3080.6913 3111.9521 3149.5021 3162.0020 3410.7976 3508.1040 3511.3481 3690.3458 1.0496 3.7887 3.0086 1.3954 2.9534 3.5408 1.4137 2.4064 4.6837 5.6517 3.2185 3.1338 4.0258 4.6176 8.2796 6.4524 1.1671 8.8071 9.2776 4.1204 1.6401 7.1393 7.2461 2.4587 8.6720 1.4314 5.7343 5.8947 1.1769 1.4421 2.0300 2.3881 1.3029 1.2531 3.0992 3.7594 5.9105 4.6679 1.1639 1.4956 1.0522 2.3446 1.1286 1.0695 1.0433 6.4240 1.7478 2.4121 9.0183 1.3324 1.0329 1.0284 1.1027 1.1002 1.1037 1.1059 1.0451 1.0948 1.0453 1.1036 0.0078 0.0099 0.0156 0.0105 0.0268 0.0543 0.0239 0.0453 0.1998 0.2567 0.1519 0.1781 0.2419 0.3620 0.6702 0.8072 0.1524 1.5628 2.0738 0.9542 0.4090 1.7947 1.9068 0.6988 2.8172 0.5185 2.3176 3.0066 0.6764 0.8379 1.2110 1.6005 0.9653 1.0208 2.5617 3.2452 5.5899 4.7880 1.2398 1.7571 1.2731 2.8597 1.4016 1.3639 1.3600 8.7119 2.4514 3.6193 13.8675 2.1669 5.4357 5.5448 6.1659 6.2774 6.4506 6.5145 7.1637 7.9385 7.5933 8.8548 14.4353 0.2008 4.0752 5.7530 5.3644 1.1465 0.2143 2.7757 0.4112 1.7150 18.2107 5.3215 9.7562 7.6295 14.4443 4.2901 217.8807 5.5745 0.0121 0.4974 53.2377 7.0854 1.0717 34.2930 27.7188 177.0633 7.2094 28.2877 6.9840 8.4214 6.6345 131.7290 0.2721 0.1193 8.4362 76.8396 19.3474 84.5248 1.2933 64.0952 14.1659 65.2058 12.6302 46.5291 20.4234 359.9595 8.5808 485.7216 296.3463 242.2295 29.0650 20.3375 17.8636 1.7424 6.8429 9.4301 1.5150 6.2250 101.6055 61.3961 16 8 7 7 7 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