Gaussian 09 GINC-KIMIK2072 CBGUSER 000114883 EM64L-G09RevD.01 22-Aug-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 186.10719999999992 0 1 AuxInfo=1/0/N:10,14,11,8,9,12,13,7,5,4,6,3,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,9.2,11.2,13.1,14.1/rA:21O1O1NNN2N2NC3C3CC3C3C3C3HHHHHHH/rB:;;;;;;s3;s4s5s8;s3;s3s5;s1s6s8;s4s6s7;s2s10;s10;s10;s11;s4;s14;s7;s7;/rC:;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-16688.inp" -scrdir="/scratch/" chk=000114883.chk nprocshared=4 mem=3GB #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 000114883 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 16 16 14 14 14 14 14 12 12 12 12 12 12 12 1 1 1 1 1 1 1 15.9949146 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 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 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 (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 2 3 3 3 4 4 4 5 5 6 6 7 7 7 8 8 10 10 10 11 14 12 14 8 10 11 9 13 18 9 11 12 13 13 20 21 9 12 14 15 16 17 19 1.2255 1.2266 1.3657 1.4432 1.3736 1.3438 1.3937 1.0145 1.3622 1.3185 1.3926 1.3172 1.3743 1.0141 1.0141 1.3716 1.4372 1.5055 1.0922 1.0952 1.0817 1.1037 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 8 10 9 9 13 9 12 13 13 20 3 3 9 4 4 5 3 3 3 14 14 15 3 3 5 1 1 6 4 4 6 2 2 10 3 3 3 4 4 4 5 6 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 10 11 11 13 18 18 11 13 20 21 21 9 12 12 5 8 8 14 15 16 15 16 16 5 17 17 6 8 8 6 7 7 10 19 19 127.405 106.935 125.66 115.4586 123.773 120.7683 103.7736 120.778 121.4784 121.1224 117.3992 104.5063 130.9272 124.5665 127.5053 119.9965 112.4982 112.9929 109.5727 108.0066 109.814 108.3249 107.9851 112.287 122.248 125.4649 123.2681 123.9823 112.7496 126.4508 112.4743 121.0749 124.9302 120.2324 114.8374 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 10 11 11 8 8 8 11 11 11 8 8 10 10 13 13 18 18 9 9 18 18 11 11 9 9 13 13 12 12 20 20 21 21 3 3 12 12 3 3 9 9 3 3 15 15 16 16 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 10 10 10 10 10 10 8 8 8 8 10 10 10 10 10 10 11 11 11 11 9 9 9 9 13 13 13 13 9 9 11 11 12 12 13 13 13 13 13 13 9 9 9 9 12 12 12 12 14 14 14 14 14 14 9 12 9 12 14 15 16 14 15 16 5 17 5 17 5 8 5 8 6 7 6 7 4 8 3 17 1 8 4 7 4 6 4 6 4 5 4 5 1 6 1 6 2 19 2 19 2 19 -179.985 0.0174 0.0059 -179.9917 89.9847 -32.8129 -150.2098 -90.0045 147.1979 29.8009 -0.004 -179.9035 179.9871 0.0875 -179.9689 0.0147 0.0111 179.9948 -0.0059 -179.9769 -179.9866 0.0423 179.9884 0.0037 0.0002 179.8959 179.9723 0.041 -0.0247 179.9441 0.0055 -179.9673 179.9624 -0.0105 -179.9921 -0.0061 0.0057 179.9916 0.0331 179.9638 -179.964 -0.0333 -0.8216 179.1192 121.8417 -58.2176 -120.444 59.4967 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 115 126 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 21 21 21 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= 4851 NPrTT= 25515 LenC2= 4520 LenP2D= 15974. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 154 RedAO= T EigKep= 1.45D-03 NBF= 154 NBsUse= 154 1.00D-06 EigRej= -1.00D+00 NBFU= 154 Using GEDIIS/GDIIS optimizer. local minimum Step number 14 out of a maximum of 115 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00143 0.00458 0.00836 0.01465 0.01861 0.01984 0.02036 0.02043 0.02158 0.02199 0.02264 0.02406 0.02637 0.04430 0.04917 0.05190 0.05971 0.06960 0.10358 0.13561 0.14997 0.15890 0.16003 0.16013 0.16065 0.21804 0.22104 0.22555 0.23717 0.24665 0.24943 0.25011 0.25038 0.25888 0.29029 0.31404 0.33290 0.34248 0.34463 0.35833 0.38628 0.39545 0.42310 0.44660 0.45173 0.45231 0.45274 0.45302 0.48088 0.49454 0.50742 0.52979 0.55805 0.59975 0.60465 0.88488 0.92493 RFO step: Lambda=-3.85346519D-07. 1 2 3 0.00208165 0.00000400 0.00000000 0.00000506 0.00000398 0.00000398 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 D40 D41 D42 D43 D44 D45 D46 D47 D48 2.41358 2.36273 2.65649 2.76707 2.62608 2.63099 2.65124 1.93020 2.61919 2.57173 2.67528 2.52452 2.60877 1.92017 1.92226 2.64567 2.75838 2.87806 2.10610 2.09729 2.05198 2.11570 2.16109 1.86295 2.25880 2.03848 2.08976 2.15495 1.80681 2.13174 2.15933 2.02717 2.09606 1.82453 2.30497 2.15368 2.23156 2.08571 1.96591 2.00429 1.86158 1.94159 1.91307 1.88339 1.85421 1.96453 2.14744 2.17098 2.14656 2.15718 1.97944 2.17731 2.03880 2.06708 2.19587 2.12192 1.96536 -3.12293 0.01961 -0.00725 3.13529 2.17482 0.05183 -1.96293 -0.93464 -3.05764 1.21078 0.00983 -3.10953 3.12356 0.00419 3.13647 -0.00288 -0.00680 3.13704 0.00372 -3.13991 -3.13613 0.00343 -3.13655 0.00293 -0.00783 3.11118 -3.14079 -0.00154 -0.00141 -3.14093 0.03491 -3.10859 3.13830 -0.00520 -3.14074 0.00277 0.00001 -3.13967 -0.00124 -3.14047 3.14145 0.00222 0.04973 -3.10041 2.14446 -1.00567 -2.12661 1.00644 -0.00007 0.00000 0.00004 0.00015 0.00004 0.00002 -0.00001 0.00000 -0.00002 0.00000 -0.00001 0.00010 -0.00001 0.00002 -0.00002 0.00005 0.00012 0.00002 -0.00006 0.00006 -0.00001 0.00001 0.00003 -0.00003 0.00000 0.00004 0.00002 -0.00006 0.00002 0.00000 -0.00002 0.00007 -0.00005 0.00001 0.00000 0.00000 0.00003 -0.00002 -0.00001 -0.00003 -0.00001 0.00002 0.00008 -0.00003 -0.00002 0.00001 0.00000 -0.00001 0.00005 -0.00005 0.00000 -0.00001 0.00003 -0.00002 -0.00002 0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00003 -0.00005 -0.00002 0.00004 -0.00004 -0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00002 0.00003 -0.00001 0.00001 -0.00004 -0.00003 -0.00001 -0.00001 0.00001 0.00001 0.00003 0.00000 0.00001 -0.00001 -0.00006 -0.00005 0.00000 0.00001 0.00001 0.00001 0.00001 0.00002 -0.00004 0.00000 -0.00005 -0.00001 0.00001 -0.00002 0.00003 0.00000 0.00003 0.00001 0.00003 -0.00015 0.00022 0.00011 -0.00028 0.00000 -0.00040 0.00000 -0.00014 0.00010 -0.00020 0.00032 0.00001 0.00002 -0.00003 -0.00004 0.00012 0.00060 -0.00027 -0.00011 0.00000 -0.00005 -0.00022 0.00001 0.00011 0.00005 -0.00014 0.00009 -0.00011 -0.00002 -0.00012 0.00003 0.00017 -0.00014 0.00020 -0.00008 -0.00018 0.00003 0.00015 -0.00041 0.00033 -0.00026 0.00016 -0.00041 0.00070 0.00008 0.00017 -0.00024 0.00003 -0.00004 0.00001 0.00000 0.00026 -0.00026 -0.00019 0.00001 0.00019 0.00163 0.00152 0.00000 -0.00011 -0.00511 -0.00530 -0.00618 -0.00309 -0.00328 -0.00417 0.00039 -0.00041 -0.00136 -0.00216 -0.00013 -0.00050 0.00103 0.00067 0.00047 0.00026 -0.00074 -0.00095 0.00025 0.00059 -0.00059 0.00022 0.00005 -0.00051 0.00006 0.00028 -0.00138 -0.00158 0.00080 0.00060 -0.00006 -0.00038 0.00003 -0.00028 0.00003 0.00060 -0.00010 0.00047 0.00149 0.00225 0.00176 0.00252 0.00245 0.00322 -0.00007 0.00002 0.00002 0.00024 0.00006 0.00005 -0.00002 0.00000 -0.00005 0.00001 -0.00002 0.00011 -0.00003 0.00002 -0.00003 0.00008 0.00025 -0.00007 -0.00015 0.00021 -0.00003 0.00002 0.00002 -0.00005 0.00004 0.00014 0.00008 -0.00021 -0.00004 -0.00002 0.00001 0.00030 -0.00020 -0.00001 -0.00001 0.00002 0.00007 -0.00012 0.00004 -0.00009 -0.00005 -0.00004 0.00077 -0.00047 -0.00008 0.00006 0.00000 -0.00007 0.00015 -0.00015 0.00001 -0.00002 0.00009 -0.00007 -0.00006 0.00005 0.00000 -0.00073 -0.00161 -0.00043 -0.00132 0.00184 0.00097 0.00112 0.00148 0.00060 0.00075 -0.00042 0.00008 -0.00011 0.00040 -0.00097 -0.00002 0.00085 0.00181 -0.00072 0.00037 -0.00262 -0.00154 -0.00049 -0.00139 0.00109 0.00057 0.00116 0.00072 0.00032 -0.00078 -0.00383 -0.00282 -0.00050 0.00051 0.00034 0.00116 0.00113 0.00195 -0.00087 -0.00043 -0.00189 -0.00145 0.00207 0.00108 0.00251 0.00151 0.00256 0.00156 -0.00004 -0.00013 0.00024 0.00035 -0.00022 0.00005 -0.00042 0.00000 -0.00018 0.00011 -0.00023 0.00043 -0.00002 0.00005 -0.00007 0.00003 0.00038 0.00052 -0.00042 0.00010 -0.00003 -0.00003 -0.00017 -0.00003 0.00017 0.00018 -0.00006 -0.00012 -0.00014 -0.00004 -0.00012 0.00032 -0.00004 -0.00016 0.00021 -0.00005 -0.00011 -0.00009 0.00019 -0.00050 0.00028 -0.00031 0.00093 -0.00088 0.00062 0.00014 0.00018 -0.00031 0.00018 -0.00019 0.00002 -0.00002 0.00035 -0.00033 -0.00025 0.00006 0.00018 0.00090 -0.00009 -0.00043 -0.00142 -0.00326 -0.00433 -0.00507 -0.00161 -0.00268 -0.00341 -0.00004 -0.00032 -0.00148 -0.00176 -0.00110 -0.00051 0.00189 0.00248 -0.00024 0.00063 -0.00336 -0.00249 -0.00024 -0.00080 0.00050 0.00079 0.00121 0.00021 0.00039 -0.00049 -0.00521 -0.00440 0.00030 0.00112 0.00028 0.00078 0.00116 0.00166 -0.00084 0.00017 -0.00199 -0.00098 0.00356 0.00333 0.00427 0.00404 0.00501 0.00478 2.41354 2.36260 2.65673 2.76743 2.62586 2.63104 2.65083 1.93020 2.61901 2.57184 2.67505 2.52496 2.60875 1.92021 1.92219 2.64570 2.75876 2.87859 2.10568 2.09739 2.05195 2.11567 2.16092 1.86292 2.25897 2.03866 2.08970 2.15482 1.80667 2.13170 2.15921 2.02749 2.09603 1.82437 2.30518 2.15363 2.23146 2.08562 1.96610 2.00379 1.86186 1.94128 1.91400 1.88251 1.85483 1.96467 2.14762 2.17067 2.14674 2.15699 1.97946 2.17729 2.03915 2.06674 2.19562 2.12198 1.96555 -3.12204 0.01952 -0.00769 3.13387 2.17156 0.04750 -1.96800 -0.93625 -3.06032 1.20737 0.00979 -3.10986 3.12208 0.00243 3.13537 -0.00339 -0.00491 3.13952 0.00348 -3.13928 -3.13949 0.00094 -3.13679 0.00214 -0.00733 3.11198 -3.13958 -0.00134 -0.00102 -3.14143 0.02969 -3.11299 3.13860 -0.00408 -3.14046 0.00356 0.00116 -3.13801 -0.00209 -3.14031 3.13947 0.00125 0.05329 -3.09707 2.14873 -1.00163 -2.12160 1.01122 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000145 0.000035 0.009492 0.002082 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.141119e-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 2 3 3 3 4 4 4 5 5 6 6 7 7 7 8 8 10 10 10 11 14 12 14 8 10 11 9 13 18 9 11 12 13 13 20 21 9 12 14 15 16 17 19 1.2772 1.2503 1.4058 1.4643 1.3897 1.3923 1.403 1.0214 1.386 1.3609 1.4157 1.3359 1.3805 1.0161 1.0172 1.4 1.4597 1.523 1.1145 1.1098 1.0859 1.1196 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0 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 8 8 10 9 9 13 9 12 13 13 20 3 3 9 4 4 5 3 3 3 14 14 15 3 3 5 1 1 6 4 4 6 2 2 10 3 3 3 4 4 4 5 6 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 10 11 11 13 18 18 11 13 20 21 21 9 12 12 5 8 8 14 15 16 15 16 16 5 17 17 6 8 8 6 7 7 10 19 19 123.8213 106.7392 129.4197 116.7963 119.7344 123.4693 103.5227 122.1398 123.7203 116.1481 120.0956 104.5378 132.0653 123.3969 127.8592 119.5023 112.6384 114.8373 106.6608 111.2449 109.6108 107.9102 106.2385 112.5592 123.0393 124.3882 122.9888 123.5973 113.4137 124.7506 116.8146 118.4347 125.8139 121.5772 112.6071 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 10 10 11 11 8 8 8 11 11 11 8 8 10 10 13 13 18 18 9 9 18 18 11 11 9 9 13 13 12 12 20 20 21 21 3 3 12 12 3 3 9 9 3 3 15 15 16 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 10 10 10 10 10 8 8 8 8 10 10 10 10 10 10 11 11 11 11 9 9 9 9 13 13 13 13 9 9 11 11 12 12 13 13 13 13 13 13 9 9 9 9 12 12 12 12 14 14 14 14 14 9 12 9 12 14 15 16 14 15 16 5 17 5 17 5 8 5 8 6 7 6 7 4 8 3 17 1 8 4 7 4 6 4 6 4 5 4 5 1 6 1 6 2 19 2 19 2 -178.9308 1.1237 -0.4155 179.639 124.6083 2.9694 -112.4679 -53.5511 -175.19 69.3727 0.5633 -178.1632 178.9666 0.2401 179.7064 -0.1651 -0.3893 179.7391 0.2133 -179.9034 -179.687 0.1963 -179.7109 0.168 -0.4487 178.2576 -179.9539 -0.0884 -0.0808 -179.9623 1.9999 -178.1091 179.8113 -0.2978 -179.9511 0.1588 0.0005 -179.8896 -0.0713 -179.9359 179.9919 0.1273 2.8492 -177.6402 122.8687 -57.6206 -121.846 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 186.10719999999992 AuxInfo=1/0/N:10,14,11,8,9,12,13,7,5,4,6,3,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,9.2,11.2,13.1,14.1/rA:21O1O1NNN2N2NC3C3CC3C3C3C3HHHHHHH/rB:;;;;;;s3;s4s5s8;s3;s3s5;s1s6s8;s4s6s7;s2s10;s10;s10;s11;s4;s14;s7;s7;/rC:;;;;;;;;;;;;;;;;;;;;; 0.000000 3.893968 0.000000 3.016884 2.790343 0.000000 4.084286 5.324399 3.445383 0.000000 4.623499 4.307880 2.235818 2.427077 0.000000 2.305145 5.094505 3.688314 2.420555 4.109660 0.000000 4.647466 6.869002 5.329551 2.301188 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-0.75702 0.08160 0.08360 0.09027 0.05184 -0.57798 -0.27631 -0.17013 0.14573 0.44033 0.47513 -0.09641 0.19398 -0.45742 -0.15263 -0.19959 -0.02859 -0.00210 0.03032 -0.03028 0.00202 0.01703 0.00523 -0.01525 -0.00311 -0.00503 0.00329 0.02811 -0.00164 -0.01985 1 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 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 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 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 1.13242 0.85926 0.96713 0.84914 1.22928 1.15296 1.02959 0.36758 0.28989 0.36811 1.13255 0.85913 0.98311 0.85163 1.21699 1.03735 1.11459 0.38692 0.35464 0.21958 1.15913 0.83099 0.83184 0.67779 0.99729 0.99988 1.12501 0.05728 0.05783 0.37989 1.15900 0.83122 0.82759 0.68679 1.00965 0.98727 1.18140 0.13668 0.10772 0.43717 1.15968 0.83039 0.88257 0.72714 0.93484 1.11137 0.91218 -0.04267 0.25616 0.28564 1.15960 0.83048 0.87783 0.69011 0.97829 1.07042 0.93809 0.00087 0.16724 0.29439 1.15903 0.83140 0.81821 0.72647 0.96092 0.99997 1.20700 0.18954 0.20395 0.52734 1.17410 0.81404 0.75477 0.31382 0.82449 0.95639 0.90581 -0.01596 0.01013 0.21513 1.17414 0.81406 0.76678 0.22079 0.86819 0.91809 0.87416 -0.03780 0.12006 0.19510 1.17420 0.81418 0.74096 0.64987 0.83129 0.93467 0.93734 0.09271 0.15283 0.12376 1.17431 0.81417 0.77684 0.41211 0.94135 0.82732 0.84001 0.13827 0.10961 0.20447 1.17437 0.81403 0.79183 0.17216 0.87892 0.90329 0.78296 0.12855 0.15775 0.16537 1.17439 0.81440 0.78265 0.16519 0.86840 0.86554 0.81282 0.00651 0.19875 0.16155 1.17463 0.81404 0.80544 0.42516 0.87673 0.73942 0.87529 0.13894 0.14174 0.03485 0.50149 0.19266 0.51083 0.24751 0.51534 0.22007 0.49129 0.18520 0.51570 0.30227 0.49748 0.19717 0.48555 0.16353 1.7289 -4.0504 1.7119 4.7250 -42.6921 -94.2593 -84.2998 -5.8290 -14.6326 -0.7307 31.0583 -20.5089 -10.5494 -5.8290 -14.6326 -0.7307 70.4927 -13.3328 8.5668 -3.5793 -15.5869 5.3593 7.8844 -1.5238 -7.6723 1.7635 -1497.3074 -979.6939 -256.3895 -39.9392 -149.8673 -5.7480 -19.5035 -1.9520 5.8077 -414.4256 -446.3851 -183.9535 11.8604 -10.1290 3.9779 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 186.10719999999992 AuxInfo=1/0/N:10,14,11,8,9,12,13,7,5,4,6,3,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,9.2,11.2,13.1,14.1/rA:21O1O1NNN2N2NC3C3CC3C3C3C3HHHHHHH/rB:;;;;;;s3;s4s5s8;s3;s3s5;s1s6s8;s4s6s7;s2s10;s10;s10;s11;s4;s14;s7;s7;/rC:;;;;;;;;;;;;;;;;;;;;; 0.000000 4.955250 0.000000 3.108310 2.887490 0.000000 4.166336 5.905358 3.544585 0.000000 4.730264 4.237307 2.287851 2.495602 0.000000 2.367373 6.102383 3.778093 2.426873 4.172674 0.000000 4.701176 7.800658 5.467242 2.370981 4.860157 2.333830 0.000000 2.413537 4.003077 1.405755 2.412109 2.318392 2.403565 4.094854 0.000000 3.689338 4.634539 2.219073 1.392260 1.386016 2.795889 3.628381 1.400029 0.000000 3.087007 2.472112 1.464272 4.892454 3.711639 4.577705 6.578775 2.532130 3.637205 0.000000 4.407401 3.108527 1.389661 3.523475 1.360899 4.567937 5.778824 2.243344 2.157592 2.580597 0.000000 1.277213 4.900964 2.618453 2.889123 3.705461 1.415697 3.655651 1.459672 2.518024 3.201560 3.685060 0.000000 3.579597 6.480962 4.091576 1.402978 3.711381 1.335919 1.380502 2.714419 2.380739 5.204837 4.486093 2.408553 0.000000 4.189668 1.250305 2.517362 5.885439 4.427082 5.706613 7.645050 3.665974 4.600462 1.523006 3.196639 4.369574 6.286293 0.000000 2.190501 3.193050 2.078936 4.966200 4.334855 4.095885 6.293690 2.568862 3.904348 1.114501 3.418432 2.682112 4.969761 2.168191 0.000000 3.688998 3.164179 2.133909 5.497488 4.182337 5.226326 7.203937 3.220846 4.235215 1.109840 2.999381 3.873567 5.842742 2.142640 1.779222 0.000000 5.288827 2.893335 2.180753 4.545127 2.168039 5.642360 6.839922 3.284214 3.211709 2.919866 1.085861 4.693731 5.563521 3.155486 3.942733 3.138788 0.000000 5.187727 6.540596 4.313942 1.021416 2.757309 3.352901 2.616773 3.336493 2.095787 5.727939 4.005094 3.910518 2.142950 6.647604 5.904453 6.295711 4.921894 0.000000 4.614587 2.069477 3.489329 6.879634 5.513961 6.438721 8.509267 4.570340 5.623412 2.209963 4.261268 5.057399 7.159987 1.119578 2.534806 2.506283 4.158052 7.686359 0.000000 5.632791 8.327407 6.033798 2.609652 5.049037 3.277030 1.016109 4.729071 3.990640 7.257224 6.132930 4.517116 2.120306 8.280669 7.083781 7.871023 7.148172 2.442674 9.206230 0.000000 4.735368 8.341616 6.044552 3.278418 5.723269 2.478741 1.017214 4.640462 4.420299 7.010779 6.528098 3.893677 2.044067 8.095816 6.574094 7.636302 7.606949 3.624923 8.876602 1.761757 0.000000 1.4265204 0.4733616 0.3790629 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= 151 151 151 151 151 MxSgAt= 21 MxSgA2= 21. 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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= 4851 NPrTT= 25515 LenC2= 4479 LenP2D= 15700. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 154 RedAO= T EigKep= 1.68D-03 NBF= 154 NBsUse= 154 1.00D-06 EigRej= -1.00D+00 NBFU= 154 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= 150 150 150 150 150 MxSgAt= 21 MxSgA2= 21. 1 Closed 1 0 1 -694.002238701875 -693.266292639231 0.735946062644 -693.834559100408 -0.568266461177 -694.193972866257 -0.359413765849 -694.252181917938 -0.058209051682 -694.272405039781 -0.020223121843 -694.276152634281 -0.003747594500 -694.276519141684 -0.000366507403 -694.276566555081 -0.000047413397 -694.276574431780 -0.000007876699 -694.276560198311 0.000014233469 -694.276559727716 0.000000470595 -694.276560705470 -0.000000977755 -694.276560735458 -0.000000029987 -694.276560781573 -0.000000046115 -694.276560782708 -0.000000001135 -694.276560782762 -0.000000000054 -694.276560782798 -0.000000000036 -694.276560782796 0.000000000002 -694.276560783 19 6.924199723117e+02 -3.393830460795e+03 1.121807844601e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=73181528. IVT= 91588 IEndB= 91588 NGot= 402653184 MDV= 331333517 LenX= 331333517 LenY= 331309360 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= 11935 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 6.80189911e-01 -1.59353849e+00 6.73521416e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 8 8 7 7 7 7 7 6 6 6 6 6 6 6 1 1 1 1 1 1 1 -0.037719993 0.056206469 0.014904141 0.010004185 -0.008024934 -0.031717176 -0.023613068 -0.003789921 0.010041221 0.030367599 0.006406856 -0.005307376 0.021809095 -0.030178527 -0.007548230 0.016795347 0.006872438 -0.002653822 0.013618023 0.002943054 -0.002133863 -0.000922477 0.016059447 0.000191180 -0.006858564 -0.017313129 -0.000673676 0.000451672 -0.004273568 0.003740909 -0.032826099 -0.002990163 0.005217274 0.020764715 -0.032820876 -0.008153369 0.019217566 -0.003489481 -0.004544460 -0.009134872 0.009548599 0.013451542 0.001155274 0.008517594 0.002959436 -0.007120254 -0.002062035 0.005795210 -0.003138613 -0.002825277 0.000211281 -0.002379928 -0.006906741 -0.000470159 -0.007946995 0.005510338 0.006136788 0.001866698 -0.001754268 -0.000683462 -0.004389312 0.004364128 0.001236612 0.056206469 0.014972240 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -694.294632117263 -694.294650088892 -0.000017971629 -694.294648877337 0.000001211554 -694.294650428079 -0.000001550742 -694.294650437460 -0.000000009381 -694.294650458380 -0.000000020920 -694.294650459940 -0.000000001559 -694.294650460094 -0.000000000155 -694.294650460106 -0.000000000012 -694.294650460082 0.000000000025 -694.294650460 10 6.913261012563e+02 -3.345613861821e+03 1.098351253760e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=73181528. IVT= 91588 IEndB= 91588 NGot= 402653184 MDV= 331333517 LenX= 331333517 LenY= 331309360 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= 11935 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 O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.790974 -18.728891 -14.083595 -14.075455 -14.042529 -14.013448 -13.992067 -10.042690 -10.013390 -10.002642 -9.986002 -9.977188 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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 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 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 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 1.13252 0.85918 0.97091 0.87277 1.22317 1.11433 1.03353 0.38960 0.30380 0.38274 1.13259 0.85911 0.98369 0.86398 1.26405 1.04668 1.04190 0.42316 0.31083 0.25221 1.15920 0.83100 0.83087 0.70174 0.97850 0.98989 1.11674 0.09226 0.07458 0.38281 1.15906 0.83123 0.82441 0.71227 0.98498 0.98766 1.17284 0.14343 0.12433 0.44156 1.15981 0.83029 0.88800 0.76654 0.90523 1.09066 0.91331 -0.03223 0.27123 0.30346 1.15965 0.83047 0.87734 0.71089 0.97119 1.05367 0.93734 0.03555 0.17284 0.29999 1.15904 0.83140 0.81867 0.72897 0.95128 1.01093 1.19881 0.18267 0.22439 0.51436 1.17420 0.81411 0.75286 0.34144 0.80435 0.93730 0.89688 -0.02240 -0.00721 0.22139 1.17424 0.81414 0.76370 0.27652 0.84042 0.90530 0.86077 -0.05416 0.12057 0.20699 1.17424 0.81418 0.73509 0.67280 0.83448 0.91873 0.92528 0.06333 0.17398 0.13346 1.17440 0.81421 0.78038 0.42743 0.93579 0.81575 0.81451 0.10864 0.10937 0.19895 1.17448 0.81408 0.78808 0.23149 0.86152 0.87863 0.76912 0.13071 0.13620 0.17270 1.17443 0.81445 0.78275 0.17187 0.86396 0.85460 0.80950 0.00048 0.19292 0.16716 1.17469 0.81406 0.80239 0.44917 0.88882 0.77652 0.79764 0.13459 0.11672 0.07064 0.48560 0.19461 0.50294 0.24383 0.51004 0.21313 0.48746 0.18861 0.50806 0.31116 0.49265 0.19258 0.48262 0.16014 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 O O N N N N N C C C C C C C H H H H H H H -0.282559 -0.178191 -0.157584 -0.381777 -0.096295 -0.048935 -0.620514 0.087088 0.091521 -0.445565 -0.179413 0.043005 0.167875 -0.025237 0.319794 0.253229 0.276831 0.323933 0.180787 0.314770 0.357237 0.00000 1.05778525e+00 -1.17948756e+00 3.84416310e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.6886 -2.9980 0.9771 4.1438 -47.5550 -94.2511 -84.4045 -11.0066 -15.5949 -4.0463 27.8485 -18.8475 -9.0010 -11.0066 -15.5949 -4.0463 116.8454 -4.3777 0.5109 -1.6533 2.0123 14.5542 7.7851 4.1785 -11.5757 7.6450 -1921.3102 -959.9654 -215.6461 -149.0584 -236.0104 -64.9772 -95.6652 -30.3140 -69.6882 -469.2728 -513.0551 -183.5328 -17.0335 -17.6635 -28.8864 0 -694.2946505 5.724E-9 6.825E-5 20.7047002,-14.012687,-6.6920132,-8.1831216,-11.5944634,-3.0083567 C01 [X(C7H7N5O2)] 1.0577852 -1.1794876 0.3844163 @ -0.000012290 -0.000067458 -0.000080564 -0.000007124 -0.000036844 0.000021277 0.000055256 -0.000060480 0.000047340 -0.000038320 0.000021413 0.000095929 -0.000003789 0.000030992 -0.000021664 -0.000059782 0.000066855 0.000032379 -0.000094768 0.000126713 -0.000072804 -0.000051200 -0.000062334 -0.000035364 0.000005584 -0.000098424 -0.000038536 -0.000039266 0.000239963 -0.000110867 0.000000129 -0.000032585 -0.000009151 0.000088295 0.000198597 0.000077826 0.000103002 -0.000174441 -0.000011287 -0.000010050 -0.000018948 -0.000021820 0.000001075 -0.000072670 0.000080183 -0.000047201 -0.000028222 0.000035832 0.000015365 -0.000007241 0.000019650 0.000023563 0.000038183 -0.000062125 -0.000009574 -0.000002161 -0.000002160 0.000036665 -0.000019172 0.000066081 0.000044433 -0.000041736 -0.000010154 186.10719999999992 AuxInfo=1/0/N:10,14,11,8,9,12,13,7,5,4,6,3,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,9.2,11.2,13.1,14.1/rA:21O1O1NNN2N2NC3C3CC3C3C3C3HHHHHHH/rB:;;;;;;s3;s4s5s8;s3;s3s5;s1s6s8;s4s6s7;s2s10;s10;s10;s11;s4;s14;s7;s7;/rC:;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2072 CBGUSER 000114883 EM64L-G09RevD.01 22-Aug-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 57 C1[X(C7H7N5O2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 186.10719999999992 0 1 AuxInfo=1/0/N:10,14,11,8,9,12,13,7,5,4,6,3,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,9.2,11.2,13.1,14.1/rA:21O1O1NNN2N2NC3C3CC3C3C3C3HHHHHHH/rB:;;;;;;s3;s4s5s8;s3;s3s5;s1s6s8;s4s6s7;s2s10;s10;s10;s11;s4;s14;s7;s7;/rC:;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-17404.inp" -scrdir="/scratch/" chk=000114883-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000114883 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 16 16 14 14 14 14 14 12 12 12 12 12 12 12 1 1 1 1 1 1 1 15.9949146 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 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 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 (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| 0.000261 0.000078 0.034944 0.006835 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.876237e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 861.6419093632 154 364 154 50 50 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 21 21 21 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 0 186.10719999999992 AuxInfo=1/0/N:10,14,11,8,9,12,13,7,5,4,6,3,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,9.2,11.2,13.1,14.1/rA:21O1O1NNN2N2NC3C3CC3C3C3C3HHHHHHH/rB:;;;;;;s3;s4s5s8;s3;s3s5;s1s6s8;s4s6s7;s2s10;s10;s10;s11;s4;s14;s7;s7;/rC:;;;;;;;;;;;;;;;;;;;;; 0.000000 4.955250 0.000000 3.108311 2.887490 0.000000 4.166336 5.905357 3.544584 0.000000 4.730264 4.237306 2.287851 2.495602 0.000000 2.367372 6.102382 3.778093 2.426873 4.172674 0.000000 4.701175 7.800658 5.467242 2.370981 4.860157 2.333830 0.000000 2.413537 4.003077 1.405756 2.412109 2.318392 2.403564 4.094853 0.000000 3.689338 4.634539 2.219073 1.392260 1.386016 2.795889 3.628381 1.400028 0.000000 3.087008 2.472112 1.464273 4.892454 3.711638 4.577705 6.578775 2.532131 3.637205 0.000000 4.407401 3.108526 1.389660 3.523475 1.360898 4.567937 5.778824 2.243344 2.157592 2.580597 0.000000 1.277213 4.900964 2.618453 2.889123 3.705460 1.415697 3.655650 1.459672 2.518024 3.201560 3.685059 0.000000 3.579596 6.480961 4.091576 1.402979 3.711381 1.335919 1.380503 2.714418 2.380739 5.204837 4.486092 2.408552 0.000000 4.189668 1.250305 2.517362 5.885439 4.427081 5.706613 7.645050 3.665974 4.600462 1.523006 3.196638 4.369573 6.286293 0.000000 2.190501 3.193049 2.078936 4.966199 4.334854 4.095884 6.293689 2.568862 3.904348 1.114501 3.418431 2.682112 4.969760 2.168190 0.000000 3.688998 3.164179 2.133908 5.497488 4.182336 5.226326 7.203937 3.220846 4.235215 1.109839 2.999380 3.873567 5.842741 2.142640 1.779222 0.000000 5.288828 2.893334 2.180753 4.545127 2.168038 5.642359 6.839921 3.284214 3.211709 2.919866 1.085861 4.693731 5.563521 3.155486 3.942733 3.138788 0.000000 5.187727 6.540595 4.313942 1.021416 2.757309 3.352902 2.616774 3.336492 2.095787 5.727939 4.005094 3.910518 2.142951 6.647603 5.904452 6.295710 4.921893 0.000000 4.614588 2.069477 3.489329 6.879633 5.513960 6.438721 8.509266 4.570341 5.623411 2.209962 4.261268 5.057400 7.159986 1.119578 2.534806 2.506282 4.158052 7.686358 0.000000 5.632791 8.327407 6.033798 2.609652 5.049037 3.277030 1.016110 4.729070 3.990640 7.257224 6.132930 4.517116 2.120306 8.280669 7.083781 7.871023 7.148172 2.442674 9.206230 0.000000 4.735368 8.341616 6.044552 3.278419 5.723269 2.478742 1.017214 4.640462 4.420299 7.010779 6.528098 3.893677 2.044067 8.095816 6.574094 7.636301 7.606949 3.624924 8.876602 1.761757 0.000000 C7H7N5O2 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 0 186.10719999999992 AuxInfo=1/0/N:10,14,11,8,9,12,13,7,5,4,6,3,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,9.2,11.2,13.1,14.1/rA:21O1O1NNN2N2NC3C3CC3C3C3C3HHHHHHH/rB:;;;;;;s3;s4s5s8;s3;s3s5;s1s6s8;s4s6s7;s2s10;s10;s10;s11;s4;s14;s7;s7;/rC:;;;;;;;;;;;;;;;;;;;;; 1.4265205 0.4733617 0.3790629 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= 4851 NPrTT= 25515 LenC2= 4479 LenP2D= 15700. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 154 RedAO= T EigKep= 1.68D-03 NBF= 154 NBsUse= 154 1.00D-06 EigRej= -1.00D+00 NBFU= 154 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= 150 150 150 150 150 MxSgAt= 21 MxSgA2= 21. 1 Closed 1 0 1 -694.025567481222 -693.207360297093 0.818207184129 -693.813000126393 -0.605639829300 -694.190119974360 -0.377119847967 -694.260325464243 -0.070205489883 -694.288821443458 -0.028495979215 -694.294213506649 -0.005392063191 -694.294638682304 -0.000425175655 -694.294665637238 -0.000026954934 -694.294675172195 -0.000009534957 -694.294652858137 0.000022314058 -694.294650759160 0.000002098977 -694.294653382993 -0.000002623833 -694.294653367664 0.000000015328 -694.294653432288 -0.000000064623 -694.294653435200 -0.000000002913 -694.294653435609 -0.000000000408 -694.294653435628 -0.000000000020 -694.294653435625 0.000000000003 -694.294653436 19 6.913261921397e+02 -3.345613982901e+03 1.098351227963e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=73181780. IVT= 91840 IEndB= 91840 NGot= 402653184 MDV= 331333265 LenX= 331333265 LenY= 331309108 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= 11935 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= 21. Will process 22 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111 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= 402652816 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=73096368. 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= 11935 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 66 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 63 vectors produced by pass 0 Test12= 7.88D-15 1.52D-09 XBig12= 3.59D+02 1.44D+01. AX will form 63 AO Fock derivatives at one time. 63 vectors produced by pass 1 Test12= 7.88D-15 1.52D-09 XBig12= 1.30D+02 1.87D+00. 63 vectors produced by pass 2 Test12= 7.88D-15 1.52D-09 XBig12= 7.17D-01 8.80D-02. 63 vectors produced by pass 3 Test12= 7.88D-15 1.52D-09 XBig12= 9.26D-04 3.58D-03. 55 vectors produced by pass 4 Test12= 7.88D-15 1.52D-09 XBig12= 2.03D-07 3.61D-05. 12 vectors produced by pass 5 Test12= 7.88D-15 1.52D-09 XBig12= 2.42D-11 4.59D-07. 3 vectors produced by pass 6 Test12= 7.88D-15 1.52D-09 XBig12= 4.89D-15 6.05D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 322 with 66 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 116.10 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 165.702 4.745 122.748 -8.688 -4.042 59.862 282.712 24.966 312.368 -19.783 -21.498 101.774 (Enter /mnt/data/applications/G09/g09/l716.exe) PT790.900S 2017-08-22T06:34:38.000+02:00 -18.79097 -18.72889 -14.08359 -14.07545 -14.04253 -14.01345 -13.99206 -10.04269 -10.01339 -10.00264 -9.98601 -9.97719 -9.96804 -9.95087 -0.98570 -0.97256 -0.94421 -0.92649 -0.86512 -0.83460 -0.81963 -0.72336 -0.69867 -0.62066 -0.60729 -0.59284 -0.56617 -0.53627 -0.51274 -0.49072 -0.47536 -0.46519 -0.45595 -0.43234 -0.42614 -0.41758 -0.40591 -0.38790 -0.37465 -0.35222 -0.34461 -0.34033 -0.29966 -0.25689 -0.24724 -0.22956 -0.22833 -0.22202 -0.20425 -0.19824 -0.09550 -0.06816 -0.03411 -0.01067 0.01865 0.05782 0.06508 0.07982 0.09034 0.09331 0.09544 0.10700 0.12625 0.13398 0.15705 0.16143 0.18018 0.19454 0.19963 0.20531 0.22053 0.23150 0.23779 0.25077 0.25637 0.26503 0.28361 0.28789 0.29955 0.30521 0.31777 0.32180 0.33214 0.35537 0.35639 0.36226 0.37035 0.38605 0.39594 0.39966 0.42481 0.43914 0.44631 0.46199 0.48945 0.49563 0.49846 0.50810 0.53008 0.54277 0.54833 0.57399 0.59960 0.61308 0.62657 0.66499 0.67203 0.68335 0.70613 0.72871 0.73698 0.74984 0.77261 0.78291 0.80591 0.82112 0.83643 0.86171 0.88035 0.88324 0.89666 0.91080 0.92166 0.95432 0.97843 1.01846 1.04018 1.07855 1.10409 1.12088 1.18147 1.21122 1.23933 1.29801 1.39670 1.40958 1.42565 1.50813 1.60793 1.72605 22.31489 22.38953 22.39842 22.47785 22.54730 22.57691 22.66724 31.41829 31.45619 31.46909 31.52582 31.54604 41.47302 41.57857 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 O O N N N N N C C C C C C C H H H H H H H -0.282562 -0.178217 -0.157529 -0.381487 -0.096285 -0.048763 -0.620476 0.087159 0.091305 -0.445593 -0.179440 0.042931 0.167530 -0.025179 0.319779 0.253223 0.276873 0.323913 0.180793 0.314773 0.357252 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 O O N N N N N C C C C C C C -0.282562 -0.178217 -0.157529 -0.057574 -0.096285 -0.048763 0.051548 0.087159 0.091305 0.127410 0.097434 0.042931 0.167530 0.155614 0.00000 -1.00370893e+00 -1.12047289e+00 -6.28252406e-01 1.65701737e+02 4.74500303e+00 1.22747561e+02 -8.68819925e+00 -4.04151729e+00 5.98618262e+01 -7.9835 -5.4439 -0.0008 -0.0006 -0.0005 6.1853 29.0488 75.7513 115.0138 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 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