Gaussian 09 GINC-KIMIK2022 CBGUSER 000243137 EM64L-G09RevD.01 21-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 164.14139999999998 0 1 AuxInfo=1/0/N:8,11,9,10,7,6,5,4,3,2,1/CRV:3.3,4.3,5.3,6.3,7.2,9.1/rA:19SOO1NN2C3C3CC3C3CHHHHHHHH/rB:;;;;s1s4s5;s2s4;s4;s7;s3s5s9;s1;s8;s8;s8;s9;s11;s11;s11;s2;/rC:;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-6788.inp" -scrdir="/scratch/" chk=000243137.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000243137 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 32 16 16 14 14 12 12 12 12 12 12 1 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 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 0 0 0 2 2 0 0 0 0 0 0 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 (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 1 1 2 2 3 4 4 4 5 5 7 8 8 8 9 9 11 11 11 6 11 7 19 10 6 7 8 6 10 9 12 13 14 10 15 16 17 18 1.7679 1.7988 1.3691 1.0 1.2065 1.426 1.4041 1.4795 1.2953 1.4552 1.3616 1.1073 1.106 1.106 1.4648 1.0845 1.1015 1.0971 1.1015 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 7 6 6 7 6 1 1 4 2 2 4 4 4 4 12 12 13 7 7 10 3 3 5 1 1 1 16 16 17 1 2 4 4 4 5 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 11 19 7 8 8 10 4 5 5 4 9 9 12 13 14 13 14 14 10 15 15 5 9 9 16 17 18 17 18 18 102.9609 111.3148 115.5812 122.6294 121.7894 122.1131 113.9365 121.7238 124.3397 112.0141 125.3449 122.641 110.8595 110.6498 110.6515 107.7012 107.7007 109.1771 120.9801 123.152 115.8678 119.3741 126.2811 114.3449 111.8517 108.2676 111.8509 109.1738 106.471 109.1738 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 11 6 6 6 19 19 7 7 8 8 6 6 8 8 6 6 6 7 7 7 10 10 6 6 2 2 4 4 7 7 15 15 1 1 1 1 1 2 2 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 7 7 7 7 9 9 9 9 6 6 11 11 11 7 7 6 6 6 6 7 7 7 7 8 8 8 8 8 8 6 6 10 10 9 9 9 9 10 10 10 10 4 5 16 17 18 4 9 1 5 1 5 2 9 2 9 12 13 14 12 13 14 1 4 3 9 10 15 10 15 3 5 3 5 -179.9952 0.0032 -59.6507 -179.9828 59.6856 179.9847 -0.0139 -179.9899 0.0117 -0.0034 179.9982 179.9905 -0.0108 0.0039 -179.9974 179.9838 60.556 -60.5879 -0.0306 -119.4584 119.3977 179.996 -0.0057 179.9986 -0.0015 -179.9972 0.0023 0.0043 -179.9962 -179.998 0.0022 0.0026 -179.9973 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 92 114 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 19 19 19 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= 3741 NPrTT= 18782 LenC2= 3511 LenP2D= 12103. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 134 RedAO= T EigKep= 2.39D-03 NBF= 134 NBsUse= 134 1.00D-06 EigRej= -1.00D+00 NBFU= 134 Using GEDIIS/GDIIS optimizer. local minimum Step number 3 out of a maximum of 92 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00386 0.00640 0.00795 0.01108 0.01144 0.01362 0.01659 0.01860 0.01912 0.02100 0.02225 0.02262 0.07340 0.07515 0.10056 0.10379 0.12930 0.16000 0.16000 0.16000 0.16000 0.16000 0.16114 0.16194 0.20633 0.23812 0.25000 0.25000 0.25000 0.25000 0.25023 0.25296 0.26112 0.28212 0.32943 0.33028 0.33029 0.33520 0.33523 0.34082 0.34667 0.35511 0.35907 0.37053 0.40239 0.44368 0.48015 0.51055 0.52037 0.67226 0.97298 RFO step: Lambda=-5.96270822D-05 EMin= 3.86305529D-03 1 2 3 0.00290848 0.00000977 0.00000000 0.00001726 0.00001483 0.00001483 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 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 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 3.47149 3.53396 2.63114 1.86536 2.38492 2.67605 2.63783 2.79631 2.47088 2.73552 2.60733 2.07263 2.08570 2.08570 2.77571 2.07062 2.07616 2.08361 2.07613 1.71461 1.92565 2.02254 2.13027 2.13038 2.11263 1.99158 2.10305 2.18856 1.97353 2.18218 2.12748 1.89546 1.92209 1.92235 1.91050 1.91088 1.90250 2.11252 2.10845 2.06222 2.11397 2.16657 2.00264 1.91401 1.84289 1.91402 1.94322 1.90565 1.94316 3.14026 -0.00073 -1.04546 -3.14086 1.04698 3.14155 0.00033 -3.14011 0.00085 0.00229 -3.13994 3.14104 -0.00090 -0.00135 3.13988 3.14024 1.04839 -1.05047 -0.00050 -2.09235 2.09198 3.14091 -0.00001 3.14107 -0.00073 3.14138 0.00018 0.00018 -3.14101 -3.14117 0.00064 0.00004 -3.14134 0.00039 0.00216 -0.00045 0.00143 0.00038 -0.00204 0.00103 0.00087 -0.00005 -0.00174 -0.00048 0.00041 0.00006 0.00006 -0.00073 -0.00101 -0.00024 -0.00082 -0.00024 0.00007 0.00024 -0.00013 -0.00015 0.00028 0.00012 0.00000 -0.00002 0.00002 -0.00027 0.00021 0.00006 0.00047 -0.00015 -0.00015 -0.00015 -0.00016 0.00013 -0.00067 0.00063 0.00005 -0.00026 -0.00036 0.00061 -0.00050 -0.00050 -0.00052 0.00046 0.00052 0.00047 0.00002 0.00002 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00655 0.00678 0.00134 -0.00051 0.00353 -0.00159 -0.00123 0.00089 0.00012 -0.00275 0.00051 -0.00028 -0.00018 -0.00018 -0.00111 0.00039 -0.00058 0.00043 -0.00059 -0.00180 -0.00161 0.00004 -0.00017 0.00013 -0.00195 0.00056 -0.00178 0.00122 0.00037 -0.00003 -0.00034 -0.00075 -0.00069 -0.00067 0.00128 0.00129 -0.00041 -0.00109 -0.00168 0.00277 -0.00033 -0.00179 0.00212 -0.00369 -0.00184 -0.00374 0.00288 0.00333 0.00288 -0.00009 -0.00006 0.00039 0.00005 -0.00026 0.00003 0.00005 0.00010 0.00006 0.00020 0.00017 -0.00005 -0.00006 -0.00015 -0.00016 -0.00010 -0.00079 0.00061 0.00001 -0.00068 0.00072 -0.00003 0.00000 -0.00004 -0.00007 -0.00002 0.00002 0.00000 0.00003 0.00004 0.00007 0.00000 0.00003 -0.00150 0.00612 -0.00131 0.00334 -0.00074 -0.00453 0.00343 0.00206 0.00017 -0.00319 -0.00071 0.00124 0.00029 0.00028 -0.00107 -0.00311 -0.00040 -0.00288 -0.00038 0.00016 0.00272 -0.00033 -0.00084 0.00116 0.00139 -0.00032 0.00110 -0.00078 -0.00137 0.00062 0.00075 0.00312 -0.00071 -0.00069 -0.00135 -0.00145 0.00107 -0.00204 0.00406 -0.00202 -0.00019 -0.00081 0.00100 -0.00113 -0.00302 -0.00120 0.00159 0.00193 0.00159 0.00270 0.00263 0.00011 0.00055 0.00103 0.00018 -0.00005 -0.00006 0.00001 0.00021 0.00028 -0.00006 0.00016 -0.00033 -0.00011 -0.00029 -0.00013 -0.00056 0.00000 0.00016 -0.00027 -0.00014 -0.00021 -0.00041 0.00023 0.00012 0.00001 -0.00012 -0.00023 0.00059 -0.00007 0.00069 0.00003 0.00504 0.01290 0.00003 0.00284 0.00279 -0.00613 0.00220 0.00295 0.00029 -0.00593 -0.00020 0.00096 0.00011 0.00010 -0.00218 -0.00273 -0.00098 -0.00245 -0.00097 -0.00164 0.00111 -0.00029 -0.00100 0.00129 -0.00055 0.00024 -0.00068 0.00043 -0.00100 0.00059 0.00041 0.00237 -0.00141 -0.00137 -0.00007 -0.00016 0.00064 -0.00312 0.00238 0.00075 -0.00053 -0.00260 0.00312 -0.00488 -0.00490 -0.00500 0.00442 0.00519 0.00442 0.00260 0.00257 0.00048 0.00061 0.00078 0.00021 0.00000 0.00004 0.00008 0.00041 0.00045 -0.00011 0.00009 -0.00048 -0.00028 -0.00039 -0.00091 0.00005 0.00001 -0.00052 0.00045 -0.00017 -0.00021 -0.00044 0.00016 0.00010 0.00003 -0.00012 -0.00019 0.00062 0.00000 0.00069 0.00006 3.47654 3.54686 2.63117 1.86820 2.38771 2.66993 2.64003 2.79927 2.47117 2.72959 2.60713 2.07359 2.08581 2.08580 2.77353 2.06789 2.07519 2.08116 2.07515 1.71297 1.92677 2.02225 2.12926 2.13167 2.11208 1.99182 2.10237 2.18900 1.97253 2.18277 2.12789 1.89783 1.92069 1.92098 1.91043 1.91072 1.90314 2.10940 2.11082 2.06297 2.11345 2.16398 2.00576 1.90913 1.83799 1.90902 1.94763 1.91084 1.94758 -3.14032 0.00184 -1.04498 -3.14026 1.04777 -3.14142 0.00033 -3.14007 0.00092 0.00270 -3.13950 3.14094 -0.00081 -0.00183 3.13961 3.13986 1.04747 -1.05041 -0.00049 -2.09287 2.09243 3.14074 -0.00022 3.14063 -0.00056 3.14148 0.00021 0.00006 -3.14120 -3.14054 0.00064 0.00073 -3.14128 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.002156 0.000524 0.007893 0.002910 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.608972e-05 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 1 1 2 2 3 4 4 4 5 5 7 8 8 8 9 9 11 11 11 6 11 7 19 10 6 7 8 6 10 9 12 13 14 10 15 16 17 18 1.837 1.8701 1.3923 0.9871 1.262 1.4161 1.3959 1.4797 1.3075 1.4476 1.3797 1.0968 1.1037 1.1037 1.4688 1.0957 1.0987 1.1026 1.0986 -DE/DX = 0.0004|-DE/DX = 0.0022|-DE/DX = -0.0004|-DE/DX = 0.0014|-DE/DX = 0.0004|-DE/DX = -0.002|-DE/DX = 0.001|-DE/DX = 0.0009|-DE/DX = 0.0|-DE/DX = -0.0017|-DE/DX = -0.0005|-DE/DX = 0.0004|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0007|-DE/DX = -0.001|-DE/DX = -0.0002|-DE/DX = -0.0008|-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 6 7 6 6 7 6 1 1 4 2 2 4 4 4 4 12 12 13 7 7 10 3 3 5 1 1 1 16 16 17 1 2 4 4 4 5 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 11 19 7 8 8 10 4 5 5 4 9 9 12 13 14 13 14 14 10 15 15 5 9 9 16 17 18 17 18 18 98.2401 110.3319 115.883 122.0554 122.0616 121.0449 114.1089 120.4958 125.3953 113.0749 125.0295 121.8955 108.6019 110.1279 110.1425 109.4637 109.4856 109.005 121.0385 120.805 118.1565 121.1217 124.1355 114.7427 109.6648 105.59 109.665 111.3381 109.1857 111.3348 -DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0003|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0003|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = 0.0005|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = -0.0007|-DE/DX = 0.0006|-DE/DX = 0.0|-DE/DX = -0.0003|-DE/DX = -0.0004|-DE/DX = 0.0006|-DE/DX = -0.0005|-DE/DX = -0.0005|-DE/DX = -0.0005|-DE/DX = 0.0005|-DE/DX = 0.0005|-DE/DX = 0.0005 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 11 11 6 6 6 19 19 7 7 8 8 6 6 8 8 6 6 6 7 7 7 10 10 6 6 2 2 4 4 7 7 15 1 1 1 1 1 2 2 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 7 7 7 7 9 9 9 6 6 11 11 11 7 7 6 6 6 6 7 7 7 7 8 8 8 8 8 8 6 6 10 10 9 9 9 9 10 10 10 4 5 16 17 18 4 9 1 5 1 5 2 9 2 9 12 13 14 12 13 14 1 4 3 9 10 15 10 15 3 5 3 -180.0765 -0.0418 -59.9004 -179.9583 59.9877 -180.0022 0.0189 -179.9148 0.0485 0.1312 -179.9054 179.9685 -0.0518 -0.0776 179.9021 179.9227 60.0681 -60.1873 -0.0285 -119.883 119.8615 179.9607 -0.0005 179.9702 -0.0417 179.9875 0.0105 0.0104 -179.9666 -179.9755 0.0367 0.0021 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 164.14139999999998 AuxInfo=1/0/N:8,11,9,10,7,6,5,4,3,2,1/CRV:3.3,4.3,5.3,6.3,7.2,9.1/rA:19SOO1NN2C3C3CC3C3CHHHHHHHH/rB:;;;;s1s4s5;s2s4;s4;s7;s3s5s9;s1;s8;s8;s8;s9;s11;s11;s11;s2;/rC:;;;;;;;;;;;;;;;;;;; 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43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 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 O 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 H 1S|2S|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 0.74101 1.22740 0.97694 1.00821 1.08415 0.79611 1.78978 1.79803 1.80979 0.21167 0.21031 0.20921 0.59718 0.70381 0.84403 0.28737 0.51983 0.91106 1.13226 0.85949 0.94627 0.88707 1.00289 1.16119 1.30904 0.22952 0.39900 0.51643 1.13243 0.85924 0.97369 0.82609 1.31605 1.08172 1.01640 0.42219 0.20059 0.35617 1.15915 0.83111 0.82217 0.70646 0.95753 0.96611 1.16735 0.05402 0.08857 0.40935 1.15968 0.83036 0.87881 0.72778 1.04930 1.00604 0.89955 0.14717 -0.04021 0.30256 1.17438 0.81431 0.77430 0.47231 0.87176 0.88841 0.81514 0.06003 0.13569 0.23549 1.17442 0.81411 0.78435 0.16113 0.79017 0.90160 0.83452 -0.06619 0.01487 0.18030 1.17422 0.81440 0.73113 0.72740 0.97840 0.75312 0.96450 0.20617 0.07947 0.21057 1.17419 0.81421 0.73770 0.51004 0.93201 0.88373 0.87288 0.24731 0.03762 0.29103 1.17448 0.81407 0.79298 0.24516 0.86474 0.89426 0.76474 0.18216 0.07329 0.17126 1.17419 0.81433 0.72865 0.80844 0.89975 0.86264 0.97323 0.17848 0.12908 0.26647 0.50128 0.21807 0.50721 0.23781 0.50721 0.23780 0.50924 0.24389 0.50261 0.20580 0.50564 0.24603 0.50262 0.20582 0.46831 0.14059 -0.8154 5.6839 -0.7368 5.7892 -52.4257 -83.1458 -72.9313 -6.6718 2.5109 1.8339 17.0753 -13.6449 -3.4303 -6.6718 2.5109 1.8339 -79.7258 21.2382 -48.8948 -8.4941 -14.3079 -13.7827 -18.5067 -13.6213 -25.1497 -2.7224 -1211.5333 -1133.7324 -135.2284 -104.0959 -37.2775 -49.9479 67.6479 -82.9283 41.9432 -454.5909 -293.7777 -196.1225 7.6603 -23.6903 -10.7835 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 164.14139999999998 AuxInfo=1/0/N:8,11,9,10,7,6,5,4,3,2,1/CRV:3.3,4.3,5.3,6.3,7.2,9.1/rA:19SOO1NN2C3C3CC3C3CHHHHHHHH/rB:;;;;s1s4s5;s2s4;s4;s7;s3s5s9;s1;s8;s8;s8;s9;s11;s11;s11;s2;/rC:;;;;;;;;;;;;;;;;;;; 0.000000 5.056154 0.000000 5.101783 4.867843 0.000000 2.739576 2.326061 4.137261 0.000000 2.742668 4.175241 2.361511 2.420733 0.000000 1.837035 3.616682 3.541034 1.416106 1.307532 0.000000 4.038025 1.392339 3.647163 1.395878 2.789275 2.383199 0.000000 2.981949 2.727211 5.616254 1.479746 3.759914 2.533635 2.516154 0.000000 4.579455 2.459199 2.414688 2.426394 2.456183 2.744993 1.379738 3.788568 0.000000 4.109521 3.791489 1.262045 2.875572 1.447575 2.399445 2.480136 4.354923 1.468841 0.000000 1.870090 6.412648 4.872577 4.133025 2.861731 2.802976 5.175918 4.751493 5.255043 4.275514 0.000000 4.075302 2.191606 6.082183 2.104287 4.524175 3.417423 2.574588 1.096790 3.952780 4.835802 5.819740 0.000000 2.866319 3.484619 6.070837 2.128813 4.088819 2.844505 3.233830 1.103707 4.418167 4.837288 4.654161 1.796619 0.000000 2.865847 3.483575 6.072965 2.128995 4.090418 2.845520 3.233869 1.103705 4.419093 4.839020 4.653963 1.796860 1.797145 0.000000 5.675142 2.747295 2.695238 3.419778 3.452395 3.840583 2.157021 4.672204 1.095723 2.208401 6.296081 4.641342 5.328603 5.329503 0.000000 2.467204 6.484145 4.488407 4.310701 2.736008 2.958820 5.199999 5.091196 5.113832 4.028569 1.098658 6.112452 5.218053 4.900176 6.100407 0.000000 2.412732 7.323204 5.956210 5.005338 3.957860 3.768083 6.150224 5.393786 6.324527 5.377459 1.102599 6.487929 5.175803 5.174885 7.377918 1.817785 0.000000 2.467193 6.486616 4.489357 4.312113 2.736784 2.959654 5.202195 5.091690 5.116013 4.029959 1.098638 6.113084 4.899983 5.218290 6.102769 1.790919 1.817733 0.000000 5.913679 0.987109 4.895723 3.176891 4.676105 4.342938 1.966742 3.713112 2.535521 3.993866 7.141164 3.140358 4.444869 4.444053 2.402182 7.140892 8.102923 7.143642 0.000000 1.2340728 0.8432699 0.5041982 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= 131 131 131 131 131 MxSgAt= 19 MxSgA2= 19. 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 19 19 19 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 19 19 19 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= 3741 NPrTT= 18782 LenC2= 3505 LenP2D= 12075. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 134 RedAO= T EigKep= 2.52D-03 NBF= 134 NBsUse= 134 1.00D-06 EigRej= -1.00D+00 NBFU= 134 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= 131 131 131 131 131 MxSgAt= 19 MxSgA2= 19. 1 Closed 1 0 1 -890.425104589264 -889.402213157667 1.022891431596 -890.292677545229 -0.890464387562 -890.723943404205 -0.431265858976 -890.723559513564 0.000383890642 -890.732629298382 -0.009069784818 -890.733501137669 -0.000871839287 -890.733762152490 -0.000261014821 -890.733881042794 -0.000118890304 -890.733888226216 -0.000007183423 -890.733890947800 -0.000002721584 -890.733948905093 -0.000057957292 -890.733949040185 -0.000000135093 -890.733948973951 0.000000066234 -890.733949075116 -0.000000101164 -890.733949079671 -0.000000004555 -890.733949079807 -0.000000000136 -890.733949079849 -0.000000000043 -890.733949079865 -0.000000000015 -890.733949080 19 8.879374454936e+02 -3.506574940287e+03 1.023436911631e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=42214719. IVT= 74064 IEndB= 74064 NGot= 939524096 MDV= 898539498 LenX= 898539498 LenY= 898521101 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= 9045 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -3.20816984e-01 2.23623317e+00 -2.89863215e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 16 8 8 7 7 6 6 6 6 6 6 1 1 1 1 1 1 1 1 0.013810657 0.036684271 -0.002930652 -0.022840640 0.008899742 -0.003187422 -0.017748751 -0.079444227 0.007547862 -0.002545599 -0.003150462 0.000156640 0.000305355 -0.011424086 0.001346658 -0.022877579 0.004177382 -0.002670919 0.015571754 0.008413558 0.000516194 -0.001563661 0.007927416 -0.001064067 0.001694284 -0.015505977 0.001955828 0.022508678 0.072486311 -0.006288478 0.009117886 -0.032081126 0.004575485 0.002512156 -0.007204726 0.001047088 0.000653863 -0.001599335 0.001492110 0.000906052 -0.001889165 -0.000949380 -0.007751032 0.001465499 -0.000904458 -0.001452708 0.002259771 0.000404062 0.001299037 0.004804893 -0.000439336 -0.001282745 0.002053578 -0.001161970 0.009682993 0.003126684 0.000554754 0.079444227 0.017458412 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -890.743401896900 -890.743877286638 -0.000475389737 -890.743665591275 0.000211695363 -890.744214098536 -0.000548507262 -890.744264326310 -0.000050227774 -890.744265986242 -0.000001659932 -890.744266934931 -0.000000948689 -890.744353202358 -0.000086267427 -890.744353361773 -0.000000159415 -890.744353313251 0.000000048522 -890.744353378866 -0.000000065615 -890.744353379291 -0.000000000425 -890.744353379390 -0.000000000099 -890.744353379390 0.000000000000 -890.744353379393 -0.000000000003 -890.744353379 15 8.874979111024e+02 -3.492879256202e+03 1.016811766550e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=42214719. IVT= 74064 IEndB= 74064 NGot= 939524096 MDV= 898539498 LenX= 898539498 LenY= 898521101 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= 9045 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 O O O O O O O O O O O O O O O O O O O O O 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 -88.112032 -18.839904 -18.722968 -14.089581 -14.000098 -10.040832 -10.018455 -9.996122 -9.955068 -9.925600 -9.919871 -7.713385 -5.736703 -5.731125 -5.723001 -1.029128 -0.945439 -0.922360 -0.839860 -0.755706 -0.718119 -0.671688 -0.646922 -0.605964 -0.559521 -0.522117 -0.500716 -0.478857 -0.452811 -0.418262 -0.403046 -0.392971 -0.390115 -0.385867 -0.366059 -0.364615 -0.360059 -0.338062 -0.319344 -0.310201 -0.267575 -0.228652 -0.218766 -0.207432 -0.191168 -0.059207 -0.055030 -0.014067 -0.008183 0.020318 0.052444 0.069012 0.093027 0.108618 0.117970 0.129944 0.149229 0.152157 0.161258 0.164413 0.176927 0.189862 0.202423 0.211667 0.240745 0.244143 0.255357 0.270712 0.273449 0.294105 0.302797 0.312542 0.322436 0.325053 0.342274 0.360918 0.369242 0.378858 0.403795 0.413489 0.415143 0.453284 0.478311 0.499577 0.534028 0.543907 0.567130 0.568523 0.579118 0.640474 0.652974 0.670586 0.703207 0.711841 0.733683 0.774306 0.778351 0.782764 0.825578 0.826998 0.847198 0.895648 0.913293 0.919104 0.966630 0.999047 1.034897 1.048358 1.072383 1.075787 1.103509 1.149478 1.192340 1.231096 1.266605 1.388031 1.404373 1.658889 1.740498 5.107452 5.123770 5.241447 7.397458 22.316364 22.411916 22.488004 22.529769 22.548992 22.661287 31.458000 31.531844 41.465530 41.579257 191.650229 121.096092 29.116523 29.117419 22.045484 22.044631 15.957932 15.957628 15.957942 15.956862 15.956002 15.953568 18.392241 17.452038 17.460612 17.472401 2.506813 2.087177 2.453549 2.128721 1.834358 1.906519 1.670760 1.615369 1.823140 2.038249 1.937644 1.531952 1.609847 1.148592 1.446513 1.347594 1.372372 1.166425 1.168021 1.509958 2.098368 1.556974 2.306164 1.524403 1.926850 1.897864 2.038191 1.883857 1.899087 2.376249 2.002630 2.028988 2.085631 1.871888 2.044923 1.877947 2.183375 1.539853 1.758656 1.259880 1.875361 0.956031 2.152135 0.898803 1.658859 1.369954 1.504568 1.432900 1.468415 1.513731 1.302167 1.686856 1.954009 1.283644 2.040589 1.601267 1.531945 1.757123 1.424025 2.178696 2.208171 1.333708 2.096077 2.440456 2.239931 1.469904 2.560586 1.755762 2.689127 3.099644 2.908913 2.277423 3.045462 2.655246 2.543200 2.428763 2.611877 2.421450 2.401436 2.597743 2.787104 2.427449 2.657125 2.769751 2.614872 3.017806 2.925332 3.090328 2.790687 2.898966 2.870410 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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 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 O 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 H 1S|2S|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 0.74106 1.22733 0.97793 1.00773 1.08698 0.82737 1.78885 1.79643 1.80990 0.21228 0.21089 0.20954 0.57794 0.67768 0.84051 0.33345 0.52823 0.93288 1.13228 0.85947 0.94751 0.89006 0.99953 1.15514 1.31091 0.22649 0.40378 0.52075 1.13254 0.85916 0.97644 0.85520 1.31036 1.04461 1.01509 0.43953 0.22484 0.37311 1.15914 0.83110 0.82423 0.69912 0.96269 0.97306 1.15953 0.03863 0.08888 0.40436 1.15971 0.83035 0.88035 0.73668 1.05195 0.99510 0.89794 0.15312 -0.05646 0.30414 1.17444 0.81433 0.76854 0.49258 0.85519 0.88097 0.80328 0.06859 0.13045 0.23345 1.17445 0.81414 0.78292 0.18373 0.78384 0.89615 0.83289 -0.05996 0.01909 0.18604 1.17422 0.81437 0.73336 0.72860 0.98468 0.74751 0.96780 0.20327 0.07483 0.20774 1.17424 0.81422 0.73945 0.52057 0.92981 0.87404 0.86069 0.23805 0.02923 0.28635 1.17454 0.81411 0.79149 0.26586 0.85456 0.87976 0.75677 0.18323 0.06057 0.18374 1.17429 0.81429 0.73129 0.81108 0.89761 0.82141 0.97196 0.18602 0.12632 0.26165 0.50553 0.21141 0.50762 0.23464 0.50761 0.23463 0.50502 0.25370 0.50348 0.20267 0.50499 0.25635 0.50349 0.20264 0.47536 0.13476 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 S O O N N C C C C C C H H H H H H H H 0.213027 -0.445931 -0.230878 -0.140744 0.047125 -0.221816 0.386713 -0.636371 -0.466663 0.035359 -0.795934 0.283060 0.257739 0.257762 0.241284 0.293853 0.238657 0.293872 0.389885 0.00000 -3.35446534e-01 2.33925652e+00 -3.00584398e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.8526 5.9458 -0.7640 6.0550 -53.5417 -84.1236 -73.2263 -6.5849 2.4049 1.9572 16.7555 -13.8264 -2.9291 -6.5849 2.4049 1.9572 -86.1394 21.8268 -49.1613 -7.9379 -16.0817 -14.0662 -19.9537 -14.4454 -25.5296 -3.0172 -1241.7559 -1173.5328 -136.1832 -103.0418 -40.6021 -52.7837 69.8431 -84.3198 42.4113 -466.8904 -298.2803 -201.7874 8.6623 -24.3784 -12.7419 0 -890.7443534 8.55E-9 9.779E-4 12.4572941,-10.2795951,-2.1776991,-4.8957163,1.7880001,1.4551337 C01 [X(C6H8N2O2S1)] -0.3354465 2.3392565 -0.3005844 @ -0.000715220 0.001956756 -0.000287098 0.001737227 0.000181506 0.000144516 -0.000099061 -0.000365939 0.000025592 0.002210250 -0.001642496 0.000403737 -0.001522658 -0.000866488 -0.000043277 -0.001804520 0.001227212 -0.000310941 -0.000909798 -0.000916829 0.000004334 0.000433178 0.000460418 -0.000024715 -0.001256881 -0.000449659 -0.000071379 0.001482896 0.002218151 -0.000096482 0.002425645 -0.003013125 0.000575809 -0.000196719 0.000463720 -0.000067976 -0.000044994 -0.000048531 -0.000126832 -0.000075991 -0.000013113 0.000120444 0.001042267 0.000072707 0.000098148 -0.000209121 0.000466762 -0.000121919 -0.000905626 0.000229521 -0.000113370 -0.000222532 0.000481799 -0.000035319 -0.001368341 -0.000442373 -0.000073272 164.14139999999998 AuxInfo=1/0/N:8,11,9,10,7,6,5,4,3,2,1/CRV:3.3,4.3,5.3,6.3,7.2,9.1/rA:19SOO1NN2C3C3CC3C3CHHHHHHHH/rB:;;;;s1s4s5;s2s4;s4;s7;s3s5s9;s1;s8;s8;s8;s9;s11;s11;s11;s2;/rC:;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2019 CBGUSER 000243137 EM64L-G09RevD.01 21-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 51 C1[X(C6H8N2O2S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 164.14139999999998 0 1 AuxInfo=1/0/N:8,11,9,10,7,6,5,4,3,2,1/CRV:3.3,4.3,5.3,6.3,7.2,9.1/rA:19SOO1NN2C3C3CC3C3CHHHHHHHH/rB:;;;;s1s4s5;s2s4;s4;s7;s3s5s9;s1;s8;s8;s8;s9;s11;s11;s11;s2;/rC:;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-6345.inp" -scrdir="/scratch/" chk=000243137-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 000243137 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 32 16 16 14 14 12 12 12 12 12 12 1 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 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 0 0 0 2 2 0 0 0 0 0 0 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 (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| 0.003047 0.000976 0.012739 0.004334 0.000450 0.000300 0.001800 0.001200 NO NO NO NO -6.003695e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 697.8252178032 134 308 134 45 45 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 19 19 19 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 164.14139999999998 AuxInfo=1/0/N:8,11,9,10,7,6,5,4,3,2,1/CRV:3.3,4.3,5.3,6.3,7.2,9.1/rA:19SOO1NN2C3C3CC3C3CHHHHHHHH/rB:;;;;s1s4s5;s2s4;s4;s7;s3s5s9;s1;s8;s8;s8;s9;s11;s11;s11;s2;/rC:;;;;;;;;;;;;;;;;;;; 0.000000 5.056154 0.000000 5.101783 4.867843 0.000000 2.739575 2.326062 4.137261 0.000000 2.742668 4.175240 2.361511 2.420732 0.000000 1.837035 3.616681 3.541034 1.416105 1.307532 0.000000 4.038025 1.392339 3.647163 1.395878 2.789275 2.383198 0.000000 2.981948 2.727211 5.616255 1.479746 3.759914 2.533635 2.516154 0.000000 4.579455 2.459199 2.414688 2.426394 2.456183 2.744993 1.379739 3.788568 0.000000 4.109521 3.791489 1.262045 2.875572 1.447574 2.399444 2.480136 4.354923 1.468842 0.000000 1.870091 6.412648 4.872578 4.133025 2.861731 2.802977 5.175919 4.751494 5.255044 4.275514 0.000000 4.075302 2.191607 6.082184 2.104288 4.524175 3.417423 2.574588 1.096790 3.952781 4.835803 5.819741 0.000000 2.866319 3.484620 6.070838 2.128813 4.088819 2.844504 3.233830 1.103707 4.418168 4.837288 4.654161 1.796619 0.000000 2.865846 3.483575 6.072965 2.128995 4.090418 2.845519 3.233869 1.103705 4.419093 4.839020 4.653964 1.796860 1.797144 0.000000 5.675142 2.747295 2.695238 3.419779 3.452394 3.840583 2.157021 4.672205 1.095722 2.208402 6.296081 4.641343 5.328603 5.329503 0.000000 2.467203 6.484144 4.488407 4.310700 2.736008 2.958820 5.199998 5.091195 5.113832 4.028569 1.098658 6.112452 5.218052 4.900175 6.100406 0.000000 2.412732 7.323204 5.956210 5.005337 3.957860 3.768083 6.150224 5.393786 6.324527 5.377459 1.102598 6.487930 5.175803 5.174884 7.377917 1.817785 0.000000 2.467192 6.486616 4.489358 4.312113 2.736785 2.959654 5.202195 5.091690 5.116013 4.029959 1.098638 6.113084 4.899983 5.218289 6.102769 1.790919 1.817733 0.000000 5.913679 0.987109 4.895723 3.176892 4.676105 4.342938 1.966742 3.713112 2.535521 3.993866 7.141165 3.140358 4.444869 4.444053 2.402183 7.140892 8.102923 7.143642 0.000000 C6H8N2O2S C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 164.14139999999998 AuxInfo=1/0/N:8,11,9,10,7,6,5,4,3,2,1/CRV:3.3,4.3,5.3,6.3,7.2,9.1/rA:19SOO1NN2C3C3CC3C3CHHHHHHHH/rB:;;;;s1s4s5;s2s4;s4;s7;s3s5s9;s1;s8;s8;s8;s9;s11;s11;s11;s2;/rC:;;;;;;;;;;;;;;;;;;; 1.2340727 0.8432699 0.5041982 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= 3741 NPrTT= 18782 LenC2= 3505 LenP2D= 12075. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 134 RedAO= T EigKep= 2.52D-03 NBF= 134 NBsUse= 134 1.00D-06 EigRej= -1.00D+00 NBFU= 134 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= 131 131 131 131 131 MxSgAt= 19 MxSgA2= 19. 1 Closed 1 0 1 -890.425080629741 -889.313346375619 1.111734254122 -890.285816824019 -0.972470448400 -890.733522857449 -0.447706033430 -890.734529435326 -0.001006577878 -890.743009266455 -0.008479831129 -890.743781594957 -0.000772328501 -890.744177179219 -0.000395584262 -890.744346955699 -0.000169776480 -890.744353868653 -0.000006912954 -890.744358073866 -0.000004205213 -890.744321094761 0.000036979105 -890.744321238058 -0.000000143297 -890.744321161399 0.000000076659 -890.744321283175 -0.000000121776 -890.744321296789 -0.000000013614 -890.744321297218 -0.000000000429 -890.744321297325 -0.000000000107 -890.744321297354 -0.000000000029 -890.744321297339 0.000000000015 -890.744321297 20 8.874980834770e+02 -3.492879578396e+03 1.016811955819e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=42214939. IVT= 74284 IEndB= 74284 NGot= 939524096 MDV= 898539278 LenX= 898539278 LenY= 898520881 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= 9045 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= 19. Will process 20 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111 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= 939523768 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=42146454. 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= 9045 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 57 vectors produced by pass 0 Test12= 6.67D-15 1.67D-09 XBig12= 3.72D+02 1.07D+01. AX will form 57 AO Fock derivatives at one time. 57 vectors produced by pass 1 Test12= 6.67D-15 1.67D-09 XBig12= 2.11D+02 2.76D+00. 57 vectors produced by pass 2 Test12= 6.67D-15 1.67D-09 XBig12= 1.23D+00 1.22D-01. 57 vectors produced by pass 3 Test12= 6.67D-15 1.67D-09 XBig12= 3.61D-04 2.15D-03. 43 vectors produced by pass 4 Test12= 6.67D-15 1.67D-09 XBig12= 6.19D-08 4.32D-05. 10 vectors produced by pass 5 Test12= 6.67D-15 1.67D-09 XBig12= 9.28D-12 4.02D-07. 2 vectors produced by pass 6 Test12= 6.67D-15 1.67D-09 XBig12= 1.28D-15 9.26D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 283 with 60 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 104.92 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 135.713 -5.759 129.793 0.001 0.006 49.261 225.314 -25.239 323.695 0.004 0.057 74.400 (Enter /mnt/data/applications/G09/g09/l716.exe) PT571.300S 2018-01-21T09:14:32.000+01:00 -88.11202 -18.83990 -18.72297 -14.08958 -14.00010 -10.04083 -10.01844 -9.99612 -9.95507 -9.92560 -9.91987 -7.71338 -5.73669 -5.73112 -5.72299 -1.02913 -0.94544 -0.92236 -0.83986 -0.75570 -0.71812 -0.67169 -0.64692 -0.60596 -0.55952 -0.52211 -0.50072 -0.47886 -0.45281 -0.41826 -0.40305 -0.39297 -0.39011 -0.38586 -0.36606 -0.36461 -0.36006 -0.33806 -0.31934 -0.31020 -0.26757 -0.22865 -0.21876 -0.20743 -0.19117 -0.05921 -0.05503 -0.01406 -0.00818 0.02032 0.05245 0.06901 0.09302 0.10862 0.11797 0.12995 0.14918 0.15216 0.16126 0.16442 0.17693 0.18986 0.20241 0.21167 0.24073 0.24415 0.25538 0.27073 0.27341 0.29411 0.30280 0.31256 0.32245 0.32512 0.34230 0.36094 0.36926 0.37889 0.40381 0.41354 0.41519 0.45330 0.47830 0.49958 0.53403 0.54392 0.56717 0.56854 0.57909 0.64049 0.65296 0.67059 0.70318 0.71183 0.73368 0.77429 0.77836 0.78277 0.82557 0.82702 0.84719 0.89565 0.91331 0.91909 0.96660 0.99903 1.03493 1.04835 1.07239 1.07578 1.10352 1.14950 1.19235 1.23109 1.26657 1.38801 1.40440 1.65890 1.74051 5.10746 5.12379 5.24146 7.39747 22.31636 22.41192 22.48800 22.52976 22.54898 22.66128 31.45800 31.53185 41.46553 41.57926 191.65024 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 S O O N N C C C C C C H H H H H H H H 0.212842 -0.445924 -0.230884 -0.140691 0.047079 -0.221590 0.386700 -0.636445 -0.466644 0.035333 -0.795886 0.283100 0.257746 0.257766 0.241287 0.293834 0.238653 0.293851 0.389873 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 S O O N N C C C C C C 0.212842 -0.056051 -0.230884 -0.140691 0.047079 -0.221590 0.386700 0.162167 -0.225357 0.035333 0.030452 0.00000 -4.17425415e-01 -2.34529886e+00 -1.32103759e-03 1.35713179e+02 -5.75942214e+00 1.29793432e+02 6.65051121e-04 6.31449090e-03 4.92613728e+01 -14.5825 -10.2488 -8.4407 -0.0018 0.0008 0.0017 57.0416 72.0709 99.2938 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 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 56.4560 71.9777 99.2676 109.2156 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