Gaussian 09 GINC-KIMIK2031 CBGUSER 000144339 EM64L-G09RevD.01 19-Jul-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 162.1454 0 1 AuxInfo=1/0/N:9,11,10,5,6,7,8,4,2,3,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.2,9.1,10.1/rA:14SO1O1N2C3C3C3C3C3C3C3HHH/rB:;;;;s5;s1s2s5;s1s3s6;s5;s4s6;s4s9;s9;s10;s11;/rC:;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-541.inp" -scrdir="/scratch/" chk=000144339.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 000144339 1 2 3 4 5 6 7 8 9 10 11 12 13 14 32 16 16 14 12 12 12 12 12 12 12 1 1 1 31.9720718 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 0 0 0 2 0 0 0 0 0 0 0 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 (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 1 1 2 3 4 4 5 5 5 6 6 9 9 10 11 7 8 7 8 10 11 6 7 9 8 10 11 12 13 14 1.7627 1.7615 1.2177 1.2175 1.3531 1.3613 1.3839 1.4613 1.3817 1.4582 1.3768 1.3877 1.0826 1.0836 1.0855 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 10 6 6 7 5 5 8 1 1 2 1 1 3 5 5 11 4 4 6 4 4 9 1 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 8 11 7 9 9 8 10 10 2 5 5 3 6 6 11 12 12 6 13 13 9 14 14 92.7684 117.0054 113.2508 120.9276 125.8216 113.8972 119.2488 126.854 124.5966 110.1365 125.2669 124.7554 109.9471 125.2974 116.0279 122.5901 121.382 122.07 115.5168 122.4133 124.7203 114.7365 120.5432 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 8 7 7 11 11 10 10 7 7 9 9 6 6 9 9 6 6 7 7 5 5 10 10 5 5 8 8 5 5 12 12 1 1 1 1 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 9 9 9 9 7 7 8 8 10 10 11 11 6 6 6 6 7 7 7 7 9 9 9 9 8 8 8 8 10 10 10 10 11 11 11 11 2 5 3 6 6 13 9 14 8 10 8 10 1 2 1 2 11 12 11 12 1 3 1 3 4 13 4 13 4 14 4 14 179.9526 -0.0047 179.957 -0.0094 -0.0055 -179.9944 -0.001 -179.9926 -0.0266 179.9841 179.9893 0.0 0.0187 -179.9382 -179.9981 0.045 -0.0059 -179.9993 -179.9879 0.0187 0.0223 -179.9438 -179.9894 0.0445 0.0061 179.9941 -179.9816 0.0064 0.0066 179.9977 -179.9999 -0.0088 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 80 100 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 14 14 14 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= 2926 NPrTT= 15117 LenC2= 2759 LenP2D= 9994. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 124 RedAO= T EigKep= 1.05D-03 NBF= 124 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 124 Using GEDIIS/GDIIS optimizer. local minimum Step number 5 out of a maximum of 80 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.01089 0.01150 0.01207 0.01890 0.01920 0.02082 0.02235 0.02255 0.02294 0.02335 0.02370 0.11884 0.15954 0.16004 0.16028 0.22511 0.23355 0.24580 0.24895 0.25004 0.25098 0.25297 0.27026 0.35359 0.35486 0.35586 0.35707 0.37571 0.43355 0.45150 0.47648 0.49230 0.53034 0.54455 0.86657 0.96956 RFO step: Lambda=-1.76593321D-06. 1 2 3 0.00093533 0.00000217 0.00000000 0.00000289 0.00000191 0.00000191 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 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 3.56569 3.59463 2.34686 2.34506 2.58385 2.58577 2.67179 2.83143 2.65856 2.81538 2.67040 2.68249 2.06614 2.06803 2.06943 1.58590 2.05888 2.01429 2.08902 2.17988 2.01681 2.08313 2.18325 2.16762 1.90569 2.20987 2.15552 1.90209 2.22558 2.04436 2.11556 2.12326 2.12677 2.04228 2.11413 2.16420 2.01571 2.10327 -3.14114 0.00056 -3.14056 -0.00066 -0.00005 -3.14149 0.00003 -3.14154 -0.00020 3.14146 3.14142 -0.00010 -0.00032 3.14138 3.14124 -0.00025 0.00008 3.14157 -3.14148 0.00001 0.00063 3.14043 -3.14104 -0.00124 0.00009 3.14152 -3.14142 0.00001 -0.00004 3.14152 -3.14153 0.00003 -0.00055 0.00021 -0.00026 -0.00067 -0.00004 0.00021 -0.00009 -0.00004 0.00005 -0.00014 0.00000 -0.00018 -0.00002 0.00001 0.00000 0.00006 -0.00001 0.00002 0.00004 -0.00005 0.00001 -0.00001 0.00000 0.00003 0.00004 -0.00007 -0.00003 -0.00013 0.00015 0.00002 0.00001 -0.00003 0.00001 -0.00004 0.00004 -0.00004 -0.00001 0.00005 -0.00001 -0.00003 -0.00004 0.00003 0.00000 -0.00001 0.00000 0.00000 0.00002 0.00001 0.00001 0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00003 0.00005 -0.00003 0.00005 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00028 0.00114 -0.00043 -0.00055 -0.00020 -0.00006 -0.00031 -0.00046 -0.00005 -0.00063 -0.00007 -0.00021 -0.00010 -0.00006 -0.00006 -0.00020 -0.00013 0.00024 -0.00001 -0.00023 0.00026 -0.00005 -0.00021 -0.00005 -0.00006 0.00011 -0.00012 -0.00025 0.00037 0.00004 0.00004 -0.00008 0.00014 -0.00023 0.00009 0.00001 -0.00007 0.00006 0.00010 0.00011 0.00023 -0.00016 -0.00001 0.00003 0.00000 0.00001 -0.00010 -0.00006 -0.00007 -0.00003 -0.00003 -0.00001 -0.00006 -0.00005 0.00003 0.00000 0.00006 0.00004 0.00018 -0.00023 0.00014 -0.00027 0.00002 -0.00002 0.00006 0.00003 -0.00001 -0.00002 0.00001 0.00001 -0.00212 0.00049 -0.00013 -0.00055 0.00001 0.00047 -0.00012 0.00007 0.00011 -0.00015 0.00002 -0.00033 -0.00001 0.00005 0.00001 0.00033 0.00006 -0.00003 0.00013 -0.00010 -0.00004 -0.00007 0.00011 0.00016 0.00019 -0.00035 -0.00010 -0.00045 0.00056 0.00006 0.00008 -0.00014 -0.00002 -0.00017 0.00019 -0.00015 -0.00010 0.00025 -0.00107 -0.00281 -0.00404 0.00332 0.00017 -0.00041 0.00001 -0.00016 0.00102 0.00068 0.00083 0.00049 0.00163 -0.00017 0.00183 0.00004 -0.00031 -0.00001 -0.00052 -0.00022 -0.00314 0.00460 -0.00277 0.00497 -0.00042 0.00019 -0.00080 -0.00019 0.00006 0.00024 -0.00025 -0.00007 -0.00184 0.00163 -0.00056 -0.00111 -0.00019 0.00041 -0.00043 -0.00040 0.00006 -0.00077 -0.00006 -0.00054 -0.00010 -0.00002 -0.00005 0.00013 -0.00007 0.00021 0.00012 -0.00033 0.00023 -0.00012 -0.00011 0.00011 0.00013 -0.00024 -0.00023 -0.00070 0.00092 0.00010 0.00013 -0.00022 0.00012 -0.00040 0.00028 -0.00014 -0.00017 0.00032 -0.00097 -0.00270 -0.00381 0.00316 0.00017 -0.00039 0.00001 -0.00015 0.00092 0.00062 0.00076 0.00046 0.00160 -0.00018 0.00177 -0.00001 -0.00028 0.00000 -0.00046 -0.00018 -0.00296 0.00438 -0.00263 0.00470 -0.00040 0.00017 -0.00074 -0.00016 0.00005 0.00022 -0.00023 -0.00006 3.56385 3.59626 2.34630 2.34395 2.58366 2.58618 2.67136 2.83103 2.65862 2.81461 2.67034 2.68196 2.06604 2.06802 2.06938 1.58603 2.05882 2.01451 2.08913 2.17955 2.01703 2.08301 2.18314 2.16773 1.90582 2.20964 2.15529 1.90139 2.22650 2.04446 2.11569 2.12303 2.12689 2.04188 2.11441 2.16406 2.01554 2.10359 3.14108 -0.00214 3.13882 0.00250 0.00011 3.14131 0.00004 3.14150 0.00072 -3.14111 -3.14101 0.00035 0.00128 3.14120 -3.14018 -0.00026 -0.00020 3.14157 3.14124 -0.00017 -0.00233 -3.13838 3.13951 0.00346 -0.00031 -3.14150 3.14103 -0.00016 0.00000 -3.14144 3.14142 -0.00003 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000668 0.000122 0.004290 0.000935 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.009913e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 1 1 2 3 4 4 5 5 5 6 6 9 9 10 11 7 8 7 8 10 11 6 7 9 8 10 11 12 13 14 1.8869 1.9022 1.2419 1.241 1.3673 1.3683 1.4138 1.4983 1.4068 1.4898 1.4131 1.4195 1.0934 1.0944 1.0951 -DE/DX = -0.0005|-DE/DX = 0.0002|-DE/DX = -0.0003|-DE/DX = -0.0007|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 7 10 6 6 7 5 5 8 1 1 2 1 1 3 5 5 11 4 4 6 4 4 9 1 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 8 11 7 9 9 8 10 10 2 5 5 3 6 6 11 12 12 6 13 13 9 14 14 90.8655 117.9654 115.4104 119.6918 124.8977 115.5545 119.3548 125.0907 124.1957 109.1879 126.6165 123.5022 108.9816 127.5161 117.1333 121.2129 121.6538 121.8551 117.0142 121.1307 123.9996 115.4918 120.5087 -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 = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 8 8 7 7 11 11 10 10 7 7 9 9 6 6 9 9 6 6 7 7 5 5 10 10 5 5 8 8 5 5 12 1 1 1 1 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 9 9 9 7 7 8 8 10 10 11 11 6 6 6 6 7 7 7 7 9 9 9 9 8 8 8 8 10 10 10 10 11 11 11 2 5 3 6 6 13 9 14 8 10 8 10 1 2 1 2 11 12 11 12 1 3 1 3 4 13 4 13 4 14 4 180.0261 0.0321 180.0594 -0.038 -0.0031 180.006 0.0017 180.0032 -0.0117 -180.0075 -180.0101 -0.0059 -0.0186 179.9876 -180.0203 -0.0141 0.0045 179.9987 180.0063 0.0004 0.0359 -180.0665 180.0314 -0.071 0.0053 -180.0042 180.0099 0.0004 -0.0025 -180.004 180.0034 -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 = 0.0|-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 0 162.1454 AuxInfo=1/0/N:9,11,10,5,6,7,8,4,2,3,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.2,9.1,10.1/rA:14SO1O1N2C3C3C3C3C3C3C3HHH/rB:;;;;s5;s1s2s5;s1s3s6;s5;s4s6;s4s9;s9;s10;s11;/rC:;;;;;;;;;;;;;; 0.000000 2.650962 0.000000 2.651543 4.936073 0.000000 4.991569 5.094835 4.335902 0.000000 2.648774 2.381793 3.537549 2.772109 0.000000 2.642382 3.532900 2.379194 2.388465 1.383921 0.000000 1.762729 1.217716 3.752124 4.225704 1.461266 2.376373 0.000000 1.761546 3.751749 1.217516 3.764585 2.382591 1.458239 2.551510 0.000000 3.997292 2.975705 4.759624 2.435320 1.381723 2.406233 2.531369 3.681158 0.000000 3.990901 4.738396 2.989489 1.353076 2.381783 1.376830 3.661502 2.535848 2.766833 0.000000 4.945908 4.341945 5.012941 1.361255 2.349003 2.702614 3.743409 4.156065 1.387747 2.314418 0.000000 4.521768 2.812885 5.691520 3.407357 2.166264 3.401292 2.833235 4.548852 1.082630 3.848992 2.159321 0.000000 4.525177 5.677766 2.835148 2.065956 3.382470 2.160842 4.536921 2.843472 3.849473 1.083591 3.277649 4.931101 0.000000 5.983907 5.093986 6.078616 2.065931 3.349303 3.786907 4.665472 5.241404 2.152985 3.272141 1.085536 2.503195 4.125765 0.000000 1.5941527 1.0149253 0.6201217 -10.04333 -9.97890 -9.97802 -9.97476 -9.96691 -9.96079 -7.74435 -5.76532 -5.76101 -5.75572 -1.02931 -1.02454 -0.92206 -0.85056 -0.77343 -0.74935 -0.66008 -0.63514 -0.57175 -0.56364 -0.49740 -0.49075 -0.45544 -0.44973 -0.44459 -0.41795 -0.40904 -0.40577 -0.39292 -0.38173 -0.36249 -0.30888 -0.29292 -0.27503 -0.26942 -0.25468 -0.23878 -0.15863 -0.11502 -0.05438 -0.02937 -0.01740 0.04725 0.07618 0.09035 0.11505 0.11603 0.12165 0.16568 0.16777 0.20619 0.20988 0.21446 0.23251 0.24468 0.25386 0.25477 0.26599 0.28840 0.31272 0.31993 0.33423 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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 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 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 C 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 0.74108 1.22728 0.97838 1.00626 1.09917 0.79686 1.79923 1.79222 1.80592 0.20948 0.21067 0.20911 0.72591 0.63211 0.80191 0.52067 0.26302 0.82908 1.13252 0.85912 0.98198 0.84299 1.32203 1.08826 0.96937 0.39343 0.17730 0.32640 1.13252 0.85912 0.98227 0.84186 1.32549 1.08372 0.97049 0.39726 0.17220 0.32591 1.15982 0.83025 0.89917 0.74250 1.12337 0.98751 0.79916 0.19075 -0.02802 0.27732 1.17429 0.81379 0.76341 0.35091 0.92505 0.94722 0.77627 -0.16840 -0.17791 0.21062 1.17423 0.81374 0.75747 0.38756 0.92728 0.94148 0.80215 -0.13709 -0.18789 0.21872 1.17446 0.81372 0.78197 0.58939 0.92507 0.89379 0.73702 0.15303 0.08670 0.20592 1.17445 0.81372 0.78042 0.59570 0.92256 0.89631 0.73921 0.15154 0.08552 0.20532 1.17433 0.81396 0.75831 0.52668 0.92296 0.97861 0.74361 -0.03938 0.18306 0.19755 1.17437 0.81397 0.76932 0.52039 0.88792 0.98842 0.73101 0.16461 0.18714 0.17889 1.17442 0.81412 0.77466 0.48854 0.97898 0.88242 0.73081 0.17101 0.09742 0.20824 0.51163 0.20285 0.51603 0.18667 0.51838 0.21489 -2.0741 -1.4234 0.0006 2.5155 -75.4199 -76.8027 -68.1303 5.5413 -0.0014 -0.0076 -1.9690 -3.3517 5.3207 5.5413 -0.0014 -0.0076 -43.3613 -3.1280 -0.0062 -47.3308 -17.9854 0.0044 -12.0863 0.7292 -0.0005 -0.0049 -1391.7341 -881.1744 -70.9037 62.4834 -0.0165 -2.7759 -0.0459 0.0050 0.0123 -379.5411 -238.8342 -143.7597 -0.0163 -0.0006 -3.8879 0 0 0 0 0 0 0 0 0 0 0 0 0 0 162.1454 AuxInfo=1/0/N:9,11,10,5,6,7,8,4,2,3,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.2,9.1,10.1/rA:14SO1O1N2C3C3C3C3C3C3C3HHH/rB:;;;;s5;s1s2s5;s1s3s6;s5;s4s6;s4s9;s9;s10;s11;/rC:;;;;;;;;;;;;;; 0.000000 2.781486 0.000000 2.786432 5.131691 0.000000 5.162583 5.210492 4.424065 0.000000 2.768340 2.450932 3.641491 2.828724 0.000000 2.771560 3.642643 2.451809 2.430210 1.413850 0.000000 1.886883 1.241907 3.921302 4.322733 1.498328 2.462108 0.000000 1.902198 3.925690 1.240951 3.822793 2.456799 1.489836 2.699467 0.000000 4.143147 3.047996 4.869483 2.461633 1.406849 2.438998 2.576072 3.763857 0.000000 4.154991 4.871497 3.062748 1.367312 2.440224 1.413113 3.773894 2.576251 2.803458 0.000000 5.126210 4.450583 5.125698 1.368331 2.411597 2.754789 3.832430 4.242916 1.419514 2.344478 0.000000 4.652128 2.846773 5.808928 3.445820 2.183778 3.439326 2.845866 4.640014 1.093356 3.896461 2.199867 0.000000 4.669319 5.813853 2.867731 2.103914 3.441560 2.189408 4.650832 2.849370 3.897515 1.094356 3.323847 4.990264 0.000000 6.170061 5.194688 6.200444 2.088390 3.416034 3.849048 4.751176 5.337730 2.189199 3.313231 1.095094 2.549268 4.186213 0.000000 1.4883173 0.9576138 0.5826956 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= 122 122 122 122 122 MxSgAt= 14 MxSgA2= 14. 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 14 14 14 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 14 14 14 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 14 14 14 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 14 14 14 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= 2926 NPrTT= 15117 LenC2= 2744 LenP2D= 9867. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 124 RedAO= T EigKep= 1.12D-03 NBF= 124 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 124 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= 122 122 122 122 122 MxSgAt= 14 MxSgA2= 14. 1 Closed 1 0 1 -870.893402169996 -870.380182253519 0.513219916478 -870.802116417534 -0.421934164015 -871.116542149828 -0.314425732294 -871.115710981061 0.000831168767 -871.116686381192 -0.000975400131 -871.118372401324 -0.001686020132 -871.118395696774 -0.000023295450 -871.118397904159 -0.000002207385 -871.118399126164 -0.000001222005 -871.118282462735 0.000116663429 -871.118282559784 -0.000000097049 -871.118282447755 0.000000112029 -871.118282630202 -0.000000182447 -871.118282641014 -0.000000010813 -871.118282641250 -0.000000000236 -871.118282641287 -0.000000000037 -871.118282641306 -0.000000000019 -871.118282641 18 8.690471575336e+02 -3.337329130470e+03 9.538183444025e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=31077819. IVT= 66194 IEndB= 66194 NGot= 939524096 MDV= 909422778 LenX= 909422778 LenY= 909406961 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= 7750 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -8.16012283e-01 -5.60008218e-01 2.22048002e-04 1 2 3 4 5 6 7 8 9 10 11 12 13 14 16 8 8 7 6 6 6 6 6 6 6 1 1 1 0.066218041 0.000031474 0.000002539 0.012596090 -0.048033805 0.000012007 0.011265153 0.048598139 -0.000009431 -0.009600971 -0.001081228 -0.000005544 0.000605540 -0.005938294 0.000003752 0.001030567 -0.001922863 -0.000005119 -0.017447745 -0.002441785 -0.000044978 -0.022945060 0.002556466 0.000035901 0.001671782 -0.014468057 0.000016494 -0.017229379 0.020687164 0.000011679 -0.023877168 0.004625479 -0.000014867 0.001597246 -0.006933564 -0.000001472 0.002156718 0.007933112 -0.000008685 -0.006040815 -0.003612240 0.000007724 0.066218041 0.016912066 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -871.137570813083 -871.137578290066 -0.000007476982 -871.137573157977 0.000005132089 -871.137582249942 -0.000009091965 -871.137582692450 -0.000000442508 -871.137582769844 -0.000000077394 -871.137582777900 -0.000000008056 -871.137582779097 -0.000000001198 -871.137582779452 -0.000000000354 -871.137582779477 -0.000000000026 -871.137582779471 0.000000000007 -871.137582779 11 8.679580100734e+02 -3.297459972831e+03 9.346262711854e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=31077819. IVT= 66194 IEndB= 66194 NGot= 939524096 MDV= 909422778 LenX= 909422778 LenY= 909406961 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= 7750 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 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 -88.133535 -18.817285 -18.816638 -14.048616 -10.054609 -10.054310 -9.988830 -9.987904 -9.987331 -9.980817 -9.969877 -7.734551 -5.755811 -5.752650 -5.746193 -1.016179 -1.013822 -0.914862 -0.822961 -0.757041 -0.730542 -0.655257 -0.629341 -0.559525 -0.555458 -0.492828 -0.477597 -0.451709 -0.442747 -0.438682 -0.419349 -0.410379 -0.397662 -0.386839 -0.385946 -0.362284 -0.309463 -0.291442 -0.270981 -0.263730 -0.258796 -0.242253 -0.163697 -0.123913 -0.061751 -0.046765 -0.045854 -0.004137 0.060634 0.081779 0.100949 0.109167 0.110174 0.152966 0.157614 0.187126 0.200135 0.213342 0.227921 0.241109 0.254490 0.255570 0.257513 0.265538 0.290492 0.313866 0.333422 0.334251 0.347391 0.355842 0.368364 0.379398 0.382675 0.398829 0.413976 0.421832 0.445744 0.463567 0.478201 0.532784 0.549208 0.555188 0.556701 0.575894 0.601689 0.604622 0.632193 0.639853 0.678592 0.704019 0.707826 0.720005 0.761966 0.782979 0.816591 0.838317 0.900813 0.914266 0.935322 0.976505 1.003619 1.048797 1.097866 1.129203 1.195055 1.283546 1.431882 1.586429 1.688854 5.071345 5.090294 5.214722 7.392270 22.225365 22.451359 22.497968 22.512847 22.562930 22.619783 22.690871 31.463302 41.468173 41.509171 191.646487 121.095802 29.116399 29.116359 22.046503 15.954980 15.955105 15.954392 15.952594 15.955815 15.951488 15.953874 18.392640 17.455636 17.460027 17.470470 2.673429 2.710385 1.820234 1.770014 1.745445 2.030182 1.807146 1.845918 1.461420 1.870005 1.575857 1.621605 1.905094 1.382574 1.200652 1.915214 2.388506 1.701232 1.401911 1.736410 1.974284 1.598205 1.337125 2.265138 1.948329 2.395135 2.065473 1.946066 1.722936 1.929030 2.208243 2.078479 2.941925 1.993795 1.439511 1.590215 1.464723 1.247380 1.621703 1.153816 1.898377 1.555259 1.256240 1.267856 1.292966 2.623158 1.293575 1.620228 1.329983 2.332277 1.642217 1.355775 1.937492 2.191426 1.456341 2.472565 1.448170 2.164849 2.242119 2.722849 2.180183 1.526623 2.743073 3.244460 2.720548 2.746449 2.654420 2.885205 2.772385 2.048133 2.244480 2.219946 2.457422 2.144045 2.606653 2.440601 2.662637 2.247860 2.491515 2.723283 2.534811 2.740994 2.749338 2.837070 3.031170 3.087300 3.226046 2.733703 3.003506 2.984272 2.773311 3.648509 5.112505 5.210568 13.839860 13.880786 13.857173 29.765514 57.413367 57.404664 57.402629 57.397137 57.399795 57.396517 57.393002 80.069559 105.845325 105.840785 495.240632 8.679580100734D+02 PT336S 2017-07-19T03:26:48.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 S O O N C C C C C C C H H H 0.351646 -0.093396 -0.090828 0.018152 0.384727 0.302349 -0.361081 -0.364766 -0.259688 -0.416047 -0.320619 0.285521 0.297302 0.266728 0.00000 -10.05431 -9.98883 -9.98790 -9.98733 -9.98082 -9.96988 -7.73455 -5.75581 -5.75265 -5.74619 -1.01618 -1.01382 -0.91486 -0.82296 -0.75704 -0.73054 -0.65526 -0.62934 -0.55953 -0.55546 -0.49283 -0.47760 -0.45171 -0.44275 -0.43868 -0.41935 -0.41038 -0.39766 -0.38684 -0.38595 -0.36228 -0.30946 -0.29144 -0.27098 -0.26373 -0.25880 -0.24225 -0.16370 -0.12391 -0.06175 -0.04677 -0.04585 -0.00414 0.06063 0.08178 0.10095 0.10917 0.11017 0.15297 0.15761 0.18713 0.20014 0.21334 0.22792 0.24111 0.25449 0.25557 0.25751 0.26554 0.29049 0.31387 0.33342 0.33425 0.34739 0.35584 0.36836 0.37940 0.38268 0.39883 0.41398 0.42183 0.44574 0.46357 0.47820 0.53278 0.54921 0.55519 0.55670 0.57589 0.60169 0.60462 0.63219 0.63985 0.67859 0.70402 0.70783 0.72000 0.76197 0.78298 0.81659 0.83832 0.90081 0.91427 0.93532 0.97651 1.00362 1.04880 1.09787 1.12920 1.19505 1.28355 1.43188 1.58643 1.68885 5.07134 5.09029 5.21472 7.39227 22.22537 22.45136 22.49797 22.51285 22.56293 22.61978 22.69087 31.46330 41.46817 41.50917 191.64649 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 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 -88.13353 -18.81729 -18.81664 -14.04862 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2S 14 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 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 C 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 0.74115 1.22718 0.97976 1.00598 1.10026 0.84613 1.79616 1.79088 1.80609 0.21100 0.21160 0.20988 0.67180 0.60508 0.79266 0.56891 0.35549 0.87414 1.13259 0.85905 0.98662 0.85499 1.30419 1.07262 0.97646 0.39515 0.18782 0.33899 1.13259 0.85905 0.98717 0.85362 1.30364 1.07021 0.97934 0.39636 0.18346 0.33888 1.15984 0.83025 0.89891 0.75187 1.11670 0.98306 0.79873 0.19435 -0.02138 0.28079 1.17438 0.81387 0.76115 0.40325 0.90672 0.92865 0.76693 -0.17916 -0.18574 0.21646 1.17433 0.81382 0.75428 0.44830 0.90527 0.92304 0.79213 -0.16075 -0.19392 0.22781 1.17466 0.81375 0.77670 0.64527 0.88871 0.86513 0.70303 0.13701 0.08238 0.20344 1.17467 0.81373 0.77577 0.65868 0.88421 0.86649 0.70280 0.13569 0.08241 0.20092 1.17439 0.81400 0.75803 0.55505 0.90684 0.96866 0.73491 -0.03535 0.17885 0.20761 1.17443 0.81401 0.76936 0.54125 0.87116 0.97787 0.72527 0.15803 0.17546 0.18696 1.17447 0.81416 0.77492 0.50442 0.96712 0.87342 0.72533 0.16469 0.09059 0.21045 0.50703 0.21435 0.51031 0.19832 0.51301 0.22431 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 S O O N C C C C C C C H H H 0.205872 -0.108496 -0.104319 0.006869 0.393497 0.315691 -0.290065 -0.295369 -0.262993 -0.393803 -0.299560 0.278622 0.291371 0.262682 0.00000 -1.02058269e+00 -5.37356661e-01 4.24131818e-04 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.5941 -1.3658 0.0011 2.9317 -76.0545 -76.4175 -69.1317 5.6701 0.0003 0.0054 -2.1866 -2.5496 4.7362 5.6701 0.0003 0.0054 -52.0024 -2.3341 0.0008 -49.8455 -18.6817 0.0002 -14.4342 0.7429 0.0047 0.0092 -1473.4343 -937.0857 -72.9947 68.4119 0.0267 -0.9864 0.1016 0.0444 0.0620 -401.6699 -255.6185 -152.8889 0.0367 0.0164 -3.5914 0 -871.1375828 6.907E-9 2.361E-4 -1.6256695,-1.8955772,3.5212467,4.2155906,0.000258,0.0040115 C01 [X(C7H3N1O2S1)] -1.0205827 -0.5373567 0.0004241 @ -0.000259199 -0.000568742 0.000045837 -0.000098831 0.000249574 -0.000003126 -0.000047176 -0.000668314 0.000073703 0.000013452 0.000243797 -0.000010139 0.000033010 0.000114979 0.000012358 0.000181609 -0.000126927 0.000054441 0.000459303 0.000178220 0.000000438 -0.000248185 0.000880971 -0.000181297 -0.000125843 0.000065866 -0.000012374 0.000021039 -0.000042401 0.000019809 0.000139981 -0.000371231 0.000000247 -0.000018433 0.000015819 0.000001091 -0.000042029 0.000002983 -0.000004419 -0.000008698 0.000025404 0.000003431 162.1454 AuxInfo=1/0/N:9,11,10,5,6,7,8,4,2,3,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.2,9.1,10.1/rA:14SO1O1N2C3C3C3C3C3C3C3HHH/rB:;;;;s5;s1s2s5;s1s3s6;s5;s4s6;s4s9;s9;s10;s11;/rC:;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2080 CBGUSER 000144339 EM64L-G09RevD.01 19-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 36 C1[X(C7H3NO2S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 162.1454 0 1 AuxInfo=1/0/N:9,11,10,5,6,7,8,4,2,3,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.2,9.1,10.1/rA:14SO1O1N2C3C3C3C3C3C3C3HHH/rB:;;;;s5;s1s2s5;s1s3s6;s5;s4s6;s4s9;s9;s10;s11;/rC:;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-1140.inp" -scrdir="/scratch/" chk=000144339-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 000144339 1 2 3 4 5 6 7 8 9 10 11 12 13 14 32 16 16 14 12 12 12 12 12 12 12 1 1 1 31.9720718 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 0 0 0 2 0 0 0 0 0 0 0 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 (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| 0.000866 0.000235 0.004366 0.001170 0.000450 0.000300 0.001800 0.001200 NO YES NO YES -3.115465e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 623.7381095807 124 288 124 42 42 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 14 14 14 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 162.1454 AuxInfo=1/0/N:9,11,10,5,6,7,8,4,2,3,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.2,9.1,10.1/rA:14SO1O1N2C3C3C3C3C3C3C3HHH/rB:;;;;s5;s1s2s5;s1s3s6;s5;s4s6;s4s9;s9;s10;s11;/rC:;;;;;;;;;;;;;; 0.000000 2.781486 0.000000 2.786431 5.131690 0.000000 5.162583 5.210492 4.424065 0.000000 2.768341 2.450932 3.641491 2.828725 0.000000 2.771561 3.642643 2.451809 2.430210 1.413850 0.000000 1.886883 1.241907 3.921301 4.322733 1.498328 2.462108 0.000000 1.902198 3.925690 1.240951 3.822793 2.456799 1.489836 2.699467 0.000000 4.143147 3.047995 4.869482 2.461634 1.406848 2.438997 2.576072 3.763857 0.000000 4.154992 4.871497 3.062748 1.367312 2.440224 1.413113 3.773895 2.576251 2.803458 0.000000 5.126210 4.450582 5.125698 1.368331 2.411597 2.754790 3.832430 4.242916 1.419515 2.344478 0.000000 4.652129 2.846773 5.808928 3.445820 2.183779 3.439327 2.845867 4.640015 1.093357 3.896462 2.199868 0.000000 4.669319 5.813852 2.867731 2.103914 3.441560 2.189407 4.650832 2.849370 3.897514 1.094356 3.323847 4.990264 0.000000 6.170062 5.194688 6.200444 2.088390 3.416034 3.849048 4.751177 5.337731 2.189200 3.313231 1.095094 2.549268 4.186214 0.000000 C7H3NO2S C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 162.1454 AuxInfo=1/0/N:9,11,10,5,6,7,8,4,2,3,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.2,9.1,10.1/rA:14SO1O1N2C3C3C3C3C3C3C3HHH/rB:;;;;s5;s1s2s5;s1s3s6;s5;s4s6;s4s9;s9;s10;s11;/rC:;;;;;;;;;;;;;; 1.4883175 0.9576137 0.5826956 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= 2926 NPrTT= 15117 LenC2= 2744 LenP2D= 9867. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 124 RedAO= T EigKep= 1.12D-03 NBF= 124 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 124 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= 121 121 121 121 121 MxSgAt= 14 MxSgA2= 14. 1 Closed 1 0 1 -870.920506389749 -870.199813918894 0.720692470855 -870.682560950753 -0.482747031859 -871.133034278386 -0.450473327633 -871.134072741086 -0.001038462700 -871.137032863478 -0.002960122392 -871.137628081852 -0.000595218374 -871.137710319790 -0.000082237938 -871.137732203186 -0.000021883396 -871.137734956025 -0.000002752839 -871.137583547381 0.000151408644 -871.137583685696 -0.000000138315 -871.137583555714 0.000000129982 -871.137583727636 -0.000000171922 -871.137583736630 -0.000000008994 -871.137583736749 -0.000000000120 -871.137583736813 -0.000000000063 -871.137583736828 -0.000000000015 -871.137583736835 -0.000000000008 -871.137583737 19 8.679579976139e+02 -3.297459964159e+03 9.346262732273e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=31078019. IVT= 66394 IEndB= 66394 NGot= 402653184 MDV= 372551666 LenX= 372551666 LenY= 372535849 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= 7750 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= 14. Will process 15 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111 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= 402652916 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=31051620. 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= 7750 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 45 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 42 vectors produced by pass 0 Test12= 7.65D-15 2.22D-09 XBig12= 4.93D+02 1.21D+01. AX will form 42 AO Fock derivatives at one time. 42 vectors produced by pass 1 Test12= 7.65D-15 2.22D-09 XBig12= 2.38D+02 3.66D+00. 42 vectors produced by pass 2 Test12= 7.65D-15 2.22D-09 XBig12= 2.00D+00 2.72D-01. 42 vectors produced by pass 3 Test12= 7.65D-15 2.22D-09 XBig12= 2.72D-03 7.91D-03. 42 vectors produced by pass 4 Test12= 7.65D-15 2.22D-09 XBig12= 8.75D-07 1.52D-04. 14 vectors produced by pass 5 Test12= 7.65D-15 2.22D-09 XBig12= 1.30D-10 3.37D-06. 2 vectors produced by pass 6 Test12= 7.65D-15 2.22D-09 XBig12= 4.47D-14 2.79D-08. 1 vectors produced by pass 7 Test12= 7.65D-15 2.22D-09 XBig12= 1.49D-16 2.32D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 227 with 45 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 101.02 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 136.265 3.465 128.583 0.010 0.015 38.223 301.320 9.060 375.177 0.032 0.067 56.351 (Enter /mnt/data/applications/G09/g09/l716.exe) PT355.800S 2017-07-19T03:28:27.000+02:00 -88.13353 -18.81729 -18.81664 -14.04862 -10.05461 -10.05431 -9.98883 -9.98790 -9.98733 -9.98082 -9.96988 -7.73455 -5.75581 -5.75265 -5.74619 -1.01618 -1.01382 -0.91486 -0.82296 -0.75704 -0.73054 -0.65526 -0.62934 -0.55953 -0.55546 -0.49283 -0.47760 -0.45171 -0.44275 -0.43868 -0.41935 -0.41038 -0.39766 -0.38684 -0.38595 -0.36228 -0.30946 -0.29144 -0.27098 -0.26373 -0.25880 -0.24225 -0.16370 -0.12391 -0.06175 -0.04677 -0.04585 -0.00414 0.06063 0.08178 0.10095 0.10917 0.11018 0.15297 0.15762 0.18713 0.20014 0.21334 0.22792 0.24111 0.25449 0.25557 0.25751 0.26554 0.29049 0.31387 0.33342 0.33425 0.34739 0.35584 0.36836 0.37940 0.38268 0.39883 0.41398 0.42183 0.44574 0.46357 0.47820 0.53279 0.54921 0.55519 0.55670 0.57589 0.60169 0.60462 0.63220 0.63985 0.67859 0.70402 0.70783 0.72000 0.76197 0.78298 0.81659 0.83832 0.90081 0.91427 0.93532 0.97651 1.00362 1.04879 1.09787 1.12921 1.19505 1.28355 1.43189 1.58643 1.68885 5.07135 5.09029 5.21472 7.39227 22.22536 22.45136 22.49797 22.51285 22.56293 22.61978 22.69087 31.46330 41.46817 41.50917 191.64649 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 S O O N C C C C C C C H H H 0.205877 -0.108502 -0.104320 0.006862 0.393449 0.315726 -0.290049 -0.295380 -0.262973 -0.393808 -0.299559 0.278615 0.291381 0.262680 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 C C C C C C C 0.205877 -0.108502 -0.104320 0.006862 0.393449 0.315726 -0.290049 -0.295380 0.015642 -0.102427 -0.036878 0.00000 1.03468250e+00 5.09750092e-01 4.24407123e-04 1.36264962e+02 3.46542036e+00 1.28582741e+02 9.76472447e-03 1.45034810e-02 3.82233896e+01 -8.9789 -2.4747 -0.0012 0.0015 0.0022 5.7973 94.3050 126.7822 176.6706 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 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 94.3043 126.7778 176.6700 231.1057 315.6309 363.2639 398.7183 405.5272 447.0172 469.8349 521.0044 623.9019 641.9889 669.2071 682.3517 768.3557 813.1595 860.4510 898.8718 946.9038 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