Gaussian 09 GINC-KIMIK2030 CBGUSER 000268899 EM64L-G09RevD.01 1-Mar-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 162.1454 0 1 AuxInfo=1/0/N:10,8,6,11,9,7,5,4,3,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,9.1,10.1/rA:18SO1O1NC3C3C3C3C3CC3HHHHHHH/rB:;;;s1s4;s5;s1;s6s7;s2s4;s9;s3s7;s6;s4;s8;s10;s10;s10;s11;/rC:;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-16335.inp" -scrdir="/scratch/" chk=000268899.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 000268899 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 32 16 16 14 12 12 12 12 12 12 12 1 1 1 1 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 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 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 (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 1 1 2 3 4 4 4 5 6 6 7 7 8 9 10 10 10 11 5 7 9 11 5 9 13 6 8 12 8 11 14 10 15 16 17 18 1.7676 1.7416 1.2091 1.2149 1.3955 1.4304 1.0224 1.3716 1.433 1.0879 1.3712 1.4611 1.0883 1.4986 1.0991 1.1051 1.0991 1.1031 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 5 5 9 1 1 4 5 5 8 1 1 8 6 6 7 2 2 4 9 9 9 15 15 16 3 3 7 1 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 7 9 13 13 4 6 6 8 12 12 8 11 11 7 14 14 4 10 10 15 16 17 16 17 17 7 18 18 92.0836 123.3105 117.3549 119.3346 118.6423 110.4664 130.8913 112.7539 124.1257 123.1203 110.474 121.2831 128.2429 114.2221 122.2598 123.5181 121.2478 125.3814 113.3707 112.7616 109.7598 112.7592 106.5971 108.0052 106.5941 122.482 121.1892 116.3288 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 7 5 5 9 9 13 13 5 5 13 13 1 1 4 4 5 5 12 12 1 1 11 11 1 1 8 8 2 2 2 4 4 4 1 1 1 1 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 9 9 9 9 9 9 5 5 7 7 5 5 5 5 9 9 9 9 6 6 6 6 8 8 8 8 8 8 8 8 11 11 11 11 10 10 10 10 10 10 4 6 8 11 1 6 1 6 2 10 2 10 8 12 8 12 7 14 7 14 6 14 6 14 3 18 3 18 15 16 17 15 16 17 -179.9999 -0.0038 0.0036 -179.995 179.9447 -0.0504 -0.0611 179.9438 0.0099 -179.9908 -179.9842 0.0151 0.003 -179.9956 179.9984 -0.0002 -0.0003 -179.9998 179.9983 -0.0012 -0.0026 179.9969 179.9959 -0.0046 -179.9859 0.0154 0.0157 -179.983 118.6857 0.0089 -118.6625 -61.3136 -179.9904 61.3382 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 90 108 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 18 18 18 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= 3570 NPrTT= 18017 LenC2= 3265 LenP2D= 11198. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 132 RedAO= T EigKep= 1.85D-03 NBF= 132 NBsUse= 132 1.00D-06 EigRej= -1.00D+00 NBFU= 132 Using GEDIIS/GDIIS optimizer. local minimum Step number 7 out of a maximum of 90 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00783 0.01060 0.01280 0.01293 0.01521 0.01527 0.01704 0.01751 0.01851 0.02000 0.02098 0.02214 0.07126 0.07339 0.07514 0.12207 0.12924 0.16002 0.16005 0.16022 0.16036 0.16146 0.17165 0.21752 0.22803 0.23094 0.23867 0.25071 0.25259 0.26978 0.27673 0.31900 0.33131 0.33478 0.33726 0.33780 0.33953 0.35016 0.35721 0.37040 0.39979 0.41896 0.43981 0.47401 0.49643 0.54173 0.82884 0.99214 RFO step: Lambda=-2.59602845D-07. 1 2 3 0.00141615 0.00000203 0.00000000 0.00000148 0.00000059 0.00000059 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 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 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 3.41535 3.45422 2.38096 2.39476 2.64743 2.66947 1.93305 2.64560 2.69592 2.05804 2.64228 2.75368 2.06467 2.88165 2.08952 2.07696 2.08953 2.11284 1.56460 2.19535 2.05062 2.03722 2.06631 1.95782 2.25906 1.96814 2.12730 2.18774 1.92461 2.10197 2.25661 2.00960 2.16577 2.10781 2.13623 2.16416 1.98279 1.94336 1.89486 1.94339 1.89674 1.88782 1.89667 2.15322 2.11165 2.01831 -3.14139 0.00016 -0.00012 -3.14158 3.14082 -0.00073 -0.00084 3.14080 -0.00077 -3.14112 3.14089 0.00054 -0.00016 3.14147 3.14139 -0.00017 0.00006 -3.14150 -3.14156 0.00006 0.00006 -3.14156 3.14150 -0.00012 -3.14154 0.00036 0.00023 -3.14106 2.08895 0.00154 -2.08580 -1.05391 -3.14132 1.05452 -0.00002 0.00005 0.00000 -0.00004 0.00008 0.00009 -0.00001 0.00010 0.00003 -0.00003 0.00005 0.00005 0.00001 0.00000 0.00002 -0.00001 0.00002 0.00010 -0.00001 0.00006 -0.00002 -0.00004 -0.00002 0.00003 -0.00001 -0.00003 0.00006 -0.00003 0.00001 -0.00009 0.00008 -0.00001 -0.00004 0.00005 0.00006 0.00003 -0.00008 0.00000 0.00003 -0.00003 0.00000 0.00000 0.00001 0.00006 0.00004 -0.00010 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00003 -0.00002 0.00003 -0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00001 -0.00001 -0.00001 -0.00002 -0.00003 0.00004 0.00002 0.00002 0.00009 -0.00007 0.00001 0.00001 -0.00005 0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00002 0.00002 0.00000 0.00004 0.00000 -0.00001 0.00000 0.00002 -0.00003 -0.00008 0.00005 0.00003 0.00001 0.00000 -0.00002 0.00001 0.00000 -0.00001 0.00005 0.00006 -0.00012 -0.00003 0.00001 0.00002 -0.00004 0.00005 -0.00001 -0.00002 0.00001 -0.00002 0.00001 0.00001 0.00002 0.00001 0.00000 -0.00001 -0.00001 -0.00002 0.00002 0.00001 0.00000 0.00001 0.00000 0.00001 0.00007 -0.00005 0.00008 -0.00004 0.00002 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00002 -0.00001 -0.00001 0.00000 -0.00006 0.00007 -0.00007 0.00006 -0.00006 -0.00007 -0.00008 0.00006 0.00005 0.00004 -0.00062 0.00028 -0.00018 -0.00018 0.00029 0.00016 -0.00001 0.00017 0.00013 -0.00007 -0.00001 0.00013 0.00001 -0.00019 0.00005 0.00006 0.00003 0.00017 0.00007 0.00021 -0.00014 -0.00007 -0.00004 0.00018 -0.00014 -0.00017 0.00037 -0.00021 -0.00014 -0.00067 0.00082 0.00006 -0.00040 0.00033 0.00016 0.00004 -0.00019 0.00019 0.00016 -0.00003 -0.00010 -0.00013 -0.00009 0.00024 0.00028 -0.00052 -0.00024 -0.00037 0.00037 0.00020 0.00019 0.00035 -0.00005 0.00012 0.00238 -0.00195 0.00261 -0.00172 0.00029 0.00021 0.00013 0.00005 0.00000 -0.00012 0.00008 -0.00004 -0.00029 -0.00016 -0.00010 0.00002 0.00047 -0.00019 0.00027 -0.00039 -0.00183 -0.00192 -0.00189 0.00258 0.00249 0.00252 -0.00053 0.00021 -0.00017 -0.00018 0.00024 0.00016 -0.00001 0.00016 0.00012 -0.00006 0.00001 0.00015 0.00001 -0.00015 0.00005 0.00005 0.00004 0.00019 0.00004 0.00013 -0.00009 -0.00004 -0.00003 0.00018 -0.00016 -0.00016 0.00038 -0.00021 -0.00009 -0.00061 0.00070 0.00003 -0.00038 0.00035 0.00012 0.00009 -0.00021 0.00017 0.00017 -0.00005 -0.00009 -0.00012 -0.00008 0.00025 0.00028 -0.00053 -0.00025 -0.00040 0.00039 0.00021 0.00019 0.00036 -0.00005 0.00012 0.00245 -0.00200 0.00269 -0.00176 0.00031 0.00022 0.00014 0.00006 0.00000 -0.00013 0.00009 -0.00004 -0.00030 -0.00017 -0.00011 0.00002 0.00041 -0.00012 0.00020 -0.00033 -0.00189 -0.00199 -0.00197 0.00265 0.00254 0.00257 3.41482 3.45443 2.38079 2.39458 2.64767 2.66964 1.93304 2.64576 2.69605 2.05798 2.64229 2.75382 2.06468 2.88150 2.08957 2.07701 2.08956 2.11303 1.56464 2.19548 2.05053 2.03717 2.06628 1.95800 2.25891 1.96798 2.12767 2.18753 1.92452 2.10136 2.25731 2.00964 2.16539 2.10816 2.13635 2.16425 1.98258 1.94353 1.89503 1.94334 1.89665 1.88770 1.89659 2.15347 2.11193 2.01778 3.14155 -0.00023 0.00026 -3.14136 3.14100 -0.00036 -0.00089 3.14092 0.00169 3.14007 -3.13960 -0.00122 0.00015 -3.14150 3.14153 -0.00012 0.00006 3.14155 -3.14147 0.00001 -0.00024 3.14145 3.14139 -0.00010 -3.14113 0.00025 0.00042 -3.14139 2.08706 -0.00045 -2.08778 -1.05126 -3.13877 1.05709 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000097 0.000037 0.005611 0.001416 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.062044e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 1 1 2 3 4 4 4 5 6 6 7 7 8 9 10 10 10 11 5 7 9 11 5 9 13 6 8 12 8 11 14 10 15 16 17 18 1.8073 1.8279 1.26 1.2673 1.401 1.4126 1.0229 1.4 1.4266 1.0891 1.3982 1.4572 1.0926 1.5249 1.1057 1.0991 1.1057 1.1181 -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 = 0.0001|-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 = 0.0001 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 5 5 5 9 1 1 4 5 5 8 1 1 8 6 6 7 2 2 4 9 9 9 15 15 16 3 3 7 1 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 7 9 13 13 4 6 6 8 12 12 8 11 11 7 14 14 4 10 10 15 16 17 16 17 17 7 18 18 89.6452 125.7844 117.4917 116.7239 118.3906 112.1748 129.4346 112.7664 121.8851 125.3485 110.2718 120.4339 129.2942 115.1418 124.0895 120.7686 122.3972 123.9974 113.6053 111.3461 108.5675 111.3481 108.675 108.1641 108.6712 123.3707 120.9889 115.6404 -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 = 0.0001|-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 = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 7 7 5 5 9 9 13 13 5 5 13 13 1 1 4 4 5 5 12 12 1 1 11 11 1 1 8 8 2 2 2 4 4 1 1 1 1 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 9 9 9 9 9 5 5 7 7 5 5 5 5 9 9 9 9 6 6 6 6 8 8 8 8 8 8 8 8 11 11 11 11 10 10 10 10 10 4 6 8 11 1 6 1 6 2 10 2 10 8 12 8 12 7 14 7 14 6 14 6 14 3 18 3 18 15 16 17 15 16 180.0117 0.0093 -0.0072 -179.999 179.9555 -0.0417 -0.0482 179.9546 -0.0439 180.0273 -180.0403 0.031 -0.0092 -180.0073 179.9881 -0.01 0.0036 180.0053 -179.9983 0.0033 0.0035 180.002 179.9945 -0.0071 -179.997 0.0209 0.0129 -179.9692 119.6879 0.0883 -119.5078 -60.3846 -179.9843 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 162.1454 AuxInfo=1/0/N:10,8,6,11,9,7,5,4,3,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,9.1,10.1/rA:18SO1O1NC3C3C3C3C3CC3HHHHHHH/rB:;;;s1s4;s5;s1;s6s7;s2s4;s9;s3s7;s6;s4;s8;s10;s10;s10;s11;/rC:;;;;;;;;;;;;;;;;;; 0.000000 4.585738 0.000000 3.927271 7.209886 0.000000 2.727064 2.302625 6.221202 0.000000 1.767630 2.827069 4.850437 1.395531 0.000000 2.588705 2.848604 4.362605 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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 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|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S 0.74102 1.22738 0.97750 1.00661 1.08877 0.82424 1.79070 1.79983 1.80744 0.21129 0.20970 0.20920 0.61064 0.73047 0.81869 0.28778 0.55202 0.85344 1.13244 0.85925 0.97367 0.83668 1.33202 1.07760 1.00544 0.42474 0.19198 0.36227 1.13248 0.85921 0.97824 0.83411 1.22057 1.21640 0.95653 0.31907 0.30616 0.34233 1.15915 0.83112 0.82478 0.73494 0.95732 0.98891 1.17341 0.07622 0.15892 0.47622 1.17435 0.81414 0.76211 0.45835 0.82363 0.91904 0.85347 -0.05107 0.04908 0.27109 1.17431 0.81420 0.75174 0.47856 0.92103 0.92071 0.80546 0.03674 0.08578 0.22495 1.17433 0.81398 0.75814 0.53625 0.90151 0.86974 0.87337 -0.08320 -0.03788 0.31024 1.17439 0.81405 0.75759 0.51755 0.91696 0.94530 0.75395 0.08889 0.06865 0.19858 1.17452 0.81410 0.79676 0.21378 0.88711 0.86993 0.74004 0.06764 0.04703 0.14633 1.17414 0.81430 0.72438 0.72369 0.89206 0.93499 0.93384 0.17530 0.23913 0.20578 1.17451 0.81400 0.79113 0.43280 0.89863 0.94713 0.69407 0.08397 0.15321 0.15685 0.50356 0.18199 0.49362 0.19019 0.50901 0.20580 0.50612 0.24584 0.50223 0.22797 0.50611 0.24582 0.52011 0.31159 4.9699 4.1862 -0.0616 6.4983 -79.3712 -67.2235 -72.4716 5.3994 -0.1021 -0.0687 -6.3491 5.7986 0.5505 5.3994 -0.1021 -0.0687 149.7712 -35.8254 0.3928 -2.0040 45.7788 -0.5741 5.6295 -12.3100 0.0888 0.2607 -3153.5887 -442.1482 -82.6454 -45.6624 -2.7939 23.5009 2.6713 -3.0089 3.2841 -545.3129 -481.0628 -94.1386 1.0493 -1.3940 0.4683 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 162.1454 AuxInfo=1/0/N:10,8,6,11,9,7,5,4,3,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,9.1,10.1/rA:18SO1O1NC3C3C3C3C3CC3HHHHHHH/rB:;;;s1s4;s5;s1;s6s7;s2s4;s9;s3s7;s6;s4;s8;s10;s10;s10;s11;/rC:;;;;;;;;;;;;;;;;;; 0.000000 4.701899 0.000000 4.053043 7.355821 0.000000 2.763499 2.343121 6.320418 0.000000 1.807324 2.907790 4.938003 1.400959 0.000000 2.671402 2.921537 4.434993 2.532652 1.399992 0.000000 1.827895 5.193650 2.400165 3.927807 2.562559 2.384382 0.000000 2.658441 4.338047 3.039838 3.718154 2.353934 1.426622 1.398232 0.000000 4.124384 1.259952 7.372438 1.412625 2.504520 3.116915 5.043227 4.507897 0.000000 5.174591 2.461997 8.744615 2.458863 3.807835 4.613993 6.367363 5.975442 1.524905 0.000000 2.857101 6.646803 1.267252 5.317954 3.989159 3.797480 1.457183 2.580527 6.485797 7.773351 0.000000 3.716637 2.308067 5.265105 2.869457 2.181005 1.089068 3.415620 2.240331 2.931521 4.448766 4.776563 0.000000 2.816463 3.225101 6.727387 1.022929 2.081381 3.403818 4.339598 4.420904 2.083630 2.529910 5.613553 3.866311 0.000000 3.708293 4.953243 2.866745 4.704913 3.388455 2.230745 2.170669 1.092575 5.333525 6.840948 2.886193 2.669126 5.468950 0.000000 5.273376 3.185011 8.976998 2.762956 4.109745 5.044532 6.596759 6.338085 2.185285 1.105726 7.952798 4.995066 2.580770 7.249373 0.000000 6.139114 2.579387 9.517220 3.378538 4.630605 5.214253 7.183032 6.626789 2.144914 1.099081 8.619419 4.832181 3.598968 7.392711 1.791333 0.000000 5.273186 3.184113 8.976511 2.763244 4.109754 5.044503 6.596423 6.337850 2.185312 1.105730 7.952370 4.995187 2.581580 7.249098 1.790966 1.791294 0.000000 2.922644 7.261406 2.077262 5.634175 4.433906 4.555717 2.187112 3.515320 6.922003 8.078128 1.118067 5.601466 5.732287 3.967180 8.168441 9.006426 8.168094 0.000000 3.0960376 0.4388623 0.3853244 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= 128 128 128 128 128 MxSgAt= 18 MxSgA2= 18. 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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= 3570 NPrTT= 18017 LenC2= 3257 LenP2D= 11123. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 132 RedAO= T EigKep= 1.96D-03 NBF= 132 NBsUse= 132 1.00D-06 EigRej= -1.00D+00 NBFU= 132 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= 128 128 128 128 128 MxSgAt= 18 MxSgA2= 18. 1 Closed 1 0 1 -873.162694820388 -872.368469256052 0.794225564336 -873.010268597104 -0.641799341052 -873.335382083448 -0.325113486344 -873.480765970735 -0.145383887287 -873.501319069995 -0.020553099260 -873.505279084750 -0.003960014756 -873.505966967713 -0.000687882963 -873.506066868357 -0.000099900644 -873.506070706173 -0.000003837816 -873.506079519767 -0.000008813594 -873.506079433514 0.000000086253 -873.506079580255 -0.000000146740 -873.506079667158 -0.000000086903 -873.506079690044 -0.000000022887 -873.506079692142 -0.000000002097 -873.506079692201 -0.000000000059 -873.506079692225 -0.000000000025 -873.506079692221 0.000000000004 -873.506079692 19 8.710159348748e+02 -3.356325999253e+03 9.619458512363e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=39779725. IVT= 72442 IEndB= 72442 NGot= 939524096 MDV= 900920624 LenX= 900920624 LenY= 900902759 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= 8778 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.95530057e+00 1.64696284e+00 -2.42297401e-02 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 16 8 8 7 6 6 6 6 6 6 6 1 1 1 1 1 1 1 0.009233915 0.045306185 -0.000721289 -0.002028584 -0.073011912 0.001250915 -0.053634870 -0.052190101 0.000761712 0.005910383 -0.002854174 0.000062295 0.010883134 0.011721368 -0.000182464 -0.009345690 -0.029752426 0.000467924 -0.024361568 -0.001192873 -0.000033560 0.014651206 -0.023496230 0.000422312 -0.010088176 0.068713796 -0.001206682 0.020466000 0.001534670 0.000030495 0.046160775 0.037151035 -0.000528855 0.001386416 0.001518679 -0.000025973 0.002986876 -0.000608113 0.000025071 -0.003539798 -0.000623377 0.000002663 -0.002335585 0.003162415 -0.003304591 -0.003796888 -0.000528501 -0.000004828 -0.002350036 0.003269038 0.003180582 -0.000197512 0.011880524 -0.000195725 0.073011912 0.021387891 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -873.519500329124 -873.519540266292 -0.000039937168 -873.519539278655 0.000000987637 -873.519540655698 -0.000001377043 -873.519540951350 -0.000000295653 -873.519540970341 -0.000000018990 -873.519540971084 -0.000000000744 -873.519540971193 -0.000000000108 -873.519540971201 -0.000000000009 -873.519540971206 -0.000000000005 -873.519540971 10 8.702857359295e+02 -3.333782629488e+03 9.510795808906e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=39779725. IVT= 72442 IEndB= 72442 NGot= 939524096 MDV= 900920624 LenX= 900920624 LenY= 900902759 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= 8778 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 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 -88.142801 -18.768635 -18.757080 -14.080851 -10.038093 -10.004461 -9.988426 -9.950678 -9.934411 -9.928240 -9.925957 -7.744528 -5.766725 -5.761923 -5.755469 -0.983937 -0.945401 -0.900369 -0.819844 -0.719239 -0.700001 -0.678508 -0.603784 -0.590099 -0.541057 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121.095762 29.117291 29.117823 22.044760 15.958673 15.956940 15.956586 15.954016 15.954992 15.954849 15.955048 18.391914 17.453279 17.459790 17.470891 2.456933 2.651053 2.137099 1.781860 1.590626 1.975075 1.732534 1.828593 1.610270 1.575792 1.505316 1.682721 1.343631 1.655888 1.118038 1.605113 1.137691 1.314886 1.803112 1.996463 1.380196 2.000234 1.940352 1.668372 1.826620 1.619369 2.398209 1.676843 2.287364 1.906956 2.020343 1.830309 1.920211 2.698291 1.456552 1.717359 1.244981 1.346991 1.209679 1.355218 1.448290 1.359050 1.186878 1.657791 1.666037 1.270510 1.761662 1.175776 1.425097 1.261149 1.549092 1.271708 1.823655 1.416888 1.832066 1.303830 1.785879 2.540336 1.863354 1.524434 1.964629 2.312158 1.468410 1.505594 2.516397 2.433975 2.629581 3.406232 2.299009 2.543424 2.749162 2.229713 2.502279 2.472946 2.556485 2.280797 2.110752 2.541660 2.682333 2.437622 2.664001 2.569312 2.827461 2.884306 2.705898 2.837124 2.815326 2.831503 2.975090 2.941892 3.011440 2.531211 2.849519 2.736795 2.728009 2.736480 2.568863 2.676368 3.463677 3.372198 5.056096 5.012300 13.838902 13.889091 13.875617 29.844892 57.407621 57.404989 57.408181 57.400445 57.386691 57.391260 57.387832 80.072792 105.847229 105.846595 495.376557 8.702857359295D+02 PT526.300S Thu Mar 1 00:08:51 2018 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 S O O N C C C C C C C H H H H H H H 0.253305 -0.196078 -0.165097 -0.380988 -0.074183 -0.213476 -0.116485 -0.235900 0.242749 -0.817612 -0.146297 0.314453 0.316195 0.285193 0.248044 0.269807 0.248067 0.168302 0.00000 -10.00446 -9.98843 -9.95068 -9.93441 -9.92824 -9.92596 -7.74453 -5.76673 -5.76192 -5.75547 -0.98394 -0.94540 -0.90037 -0.81984 -0.71924 -0.70000 -0.67851 -0.60378 -0.59010 -0.54106 -0.49358 -0.47523 -0.45103 -0.43762 -0.43483 -0.39098 -0.38663 -0.38144 -0.37615 -0.37019 -0.35810 -0.35377 -0.33173 -0.32934 -0.28845 -0.25080 -0.23411 -0.21013 -0.20645 -0.11042 -0.05986 -0.04493 -0.01262 0.01819 0.03540 0.03619 0.08248 0.10570 0.12089 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-0.62696 0.00516 0.64033 0.66630 -0.43628 -0.00059 0.26783 0.36206 -0.00063 -0.00077 -1.03246 1.03214 -1.58527 0.50100 1.28718 0.16473 -0.47026 0.00074 0.00023 0.12894 -0.02221 0.07698 -0.72291 -0.39101 0.00341 -1.49521 0.00629 -0.38428 0.37656 -0.24590 -0.84461 -1.23114 -1.38583 -0.60320 -0.98808 0.41713 -0.52108 -0.03240 0.70173 0.17778 -1.43457 2.39077 -0.06138 -0.15615 0.10588 0.43024 -0.27679 -1.78778 0.00010 -0.02476 0.03917 -0.24752 -0.07394 -0.00696 0.03290 0.08066 -0.00084 0.04794 0.05101 -0.00576 0.00544 -0.14113 -0.05043 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 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 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 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|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S 0.74106 1.22732 0.97836 1.00625 1.09212 0.84785 1.79005 1.79791 1.80759 0.21161 0.21030 0.20944 0.59839 0.70133 0.81623 0.32395 0.55987 0.86975 1.13253 0.85918 0.97624 0.86189 1.33102 1.03946 1.00396 0.44199 0.21145 0.37693 1.13258 0.85913 0.98145 0.85989 1.18968 1.20285 0.95895 0.33344 0.33083 0.35726 1.15915 0.83112 0.82636 0.72884 0.96114 0.99370 1.16659 0.06318 0.15980 0.46796 1.17443 0.81415 0.76140 0.48325 0.80956 0.90455 0.83836 -0.05011 0.05223 0.27003 1.17435 0.81420 0.75417 0.49076 0.92210 0.90964 0.79891 0.03628 0.07588 0.22663 1.17446 0.81398 0.75753 0.54737 0.88078 0.83505 0.86314 -0.07561 -0.02515 0.30936 1.17442 0.81407 0.76014 0.52749 0.91939 0.93718 0.74294 0.07773 0.06259 0.20007 1.17459 0.81415 0.79556 0.24367 0.87476 0.85877 0.72979 0.08121 0.04066 0.15959 1.17418 0.81431 0.72449 0.72896 0.88563 0.92895 0.92901 0.17611 0.23353 0.19985 1.17458 0.81404 0.78803 0.46055 0.88475 0.93357 0.68570 0.07723 0.14465 0.17420 0.50138 0.18154 0.49349 0.18490 0.50591 0.20858 0.50404 0.25303 0.50396 0.22123 0.50402 0.25294 0.51205 0.32225 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 S O O N C C C C C C C H H H H H H H 0.210628 -0.234651 -0.206061 -0.357842 -0.057853 -0.202907 -0.080927 -0.216008 0.227261 -0.795007 -0.137304 0.317080 0.321602 0.285513 0.242926 0.274812 0.243038 0.165700 0.00000 2.02247529e+00 1.72441049e+00 -2.60143225e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 5.1406 4.3830 -0.0661 6.7558 -82.7254 -67.2540 -73.0673 6.1773 -0.1218 -0.0734 -8.3765 7.0949 1.2816 6.1773 -0.1218 -0.0734 159.1294 -35.6287 0.4240 -3.5688 49.0075 -0.6283 6.3160 -12.6174 0.0725 0.3133 -3315.6618 -466.5648 -83.9806 -40.8460 -3.0560 26.7699 2.8951 -3.1700 3.5320 -562.7989 -497.1331 -98.6347 1.1189 -1.4288 2.0727 0 -873.519541 3.955E-9 5.384E-5 -6.2277297,5.2748942,0.9528355,4.5926405,-0.0905561,-0.0546005 C01 [X(C7H7N1O2S1)] 2.0224753 1.7244105 -0.0260143 @ 0.000037166 0.000059776 0.000015599 0.000012497 -0.000001110 -0.000062393 0.000023133 0.000042794 0.000012331 0.000007632 0.000071806 -0.000042096 -0.000120567 0.000101871 -0.000013934 0.000087045 -0.000115933 0.000004599 0.000016283 -0.000024430 -0.000002994 -0.000039657 -0.000000168 0.000005458 0.000055879 -0.000079718 0.000159388 0.000018729 -0.000032984 -0.000051416 -0.000113870 -0.000126259 -0.000032307 -0.000048833 -0.000004022 0.000001624 0.000014199 -0.000010555 -0.000004854 0.000032717 -0.000027413 -0.000000872 -0.000004196 0.000020132 -0.000012426 0.000001271 0.000007490 -0.000003611 -0.000018493 0.000006004 0.000016171 0.000039065 0.000112717 0.000011734 162.1454 AuxInfo=1/0/N:10,8,6,11,9,7,5,4,3,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,9.1,10.1/rA:18SO1O1NC3C3C3C3C3CC3HHHHHHH/rB:;;;s1s4;s5;s1;s6s7;s2s4;s9;s3s7;s6;s4;s8;s10;s10;s10;s11;/rC:;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2030 CBGUSER 000268899 EM64L-G09RevD.01 1-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 48 C1[X(C7H7NO2S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 162.1454 0 1 AuxInfo=1/0/N:10,8,6,11,9,7,5,4,3,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,9.1,10.1/rA:18SO1O1NC3C3C3C3C3CC3HHHHHHH/rB:;;;s1s4;s5;s1;s6s7;s2s4;s9;s3s7;s6;s4;s8;s10;s10;s10;s11;/rC:;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-16778.inp" -scrdir="/scratch/" chk=000268899-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 000268899 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 32 16 16 14 12 12 12 12 12 12 12 1 1 1 1 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 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 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 (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| 0.000157 0.000055 0.003561 0.001339 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.245517e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 638.8977282739 132 304 132 44 44 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 18 18 18 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 162.1454 AuxInfo=1/0/N:10,8,6,11,9,7,5,4,3,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,9.1,10.1/rA:18SO1O1NC3C3C3C3C3CC3HHHHHHH/rB:;;;s1s4;s5;s1;s6s7;s2s4;s9;s3s7;s6;s4;s8;s10;s10;s10;s11;/rC:;;;;;;;;;;;;;;;;;; 0.000000 4.701900 0.000000 4.053044 7.355822 0.000000 2.763498 2.343121 6.320419 0.000000 1.807324 2.907790 4.938004 1.400958 0.000000 2.671402 2.921538 4.434993 2.532653 1.399993 0.000000 1.827895 5.193651 2.400165 3.927807 2.562560 2.384383 0.000000 2.658441 4.338047 3.039838 3.718154 2.353934 1.426621 1.398232 0.000000 4.124384 1.259953 7.372439 1.412625 2.504520 3.116916 5.043228 4.507897 0.000000 5.174590 2.461998 8.744616 2.458863 3.807834 4.613993 6.367363 5.975442 1.524904 0.000000 2.857101 6.646805 1.267253 5.317955 3.989159 3.797480 1.457184 2.580528 6.485798 7.773351 0.000000 3.716637 2.308067 5.265106 2.869457 2.181005 1.089068 3.415621 2.240332 2.931521 4.448765 4.776564 0.000000 2.816463 3.225101 6.727388 1.022929 2.081381 3.403819 4.339599 4.420905 2.083630 2.529910 5.613553 3.866312 0.000000 3.708294 4.953244 2.866745 4.704913 3.388455 2.230745 2.170669 1.092575 5.333527 6.840948 2.886193 2.669127 5.468951 0.000000 5.273375 3.185011 8.976998 2.762956 4.109744 5.044532 6.596759 6.338084 2.185284 1.105725 7.952798 4.995065 2.580770 7.249372 0.000000 6.139114 2.579387 9.517221 3.378538 4.630605 5.214254 7.183033 6.626789 2.144915 1.099082 8.619420 4.832181 3.598968 7.392712 1.791333 0.000000 5.273186 3.184113 8.976511 2.763244 4.109754 5.044503 6.596423 6.337850 2.185312 1.105730 7.952370 4.995187 2.581580 7.249099 1.790966 1.791294 0.000000 2.922644 7.261406 2.077263 5.634175 4.433906 4.555717 2.187112 3.515320 6.922003 8.078128 1.118066 5.601466 5.732287 3.967181 8.168440 9.006426 8.168094 0.000000 C7H7NO2S C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 162.1454 AuxInfo=1/0/N:10,8,6,11,9,7,5,4,3,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,9.1,10.1/rA:18SO1O1NC3C3C3C3C3CC3HHHHHHH/rB:;;;s1s4;s5;s1;s6s7;s2s4;s9;s3s7;s6;s4;s8;s10;s10;s10;s11;/rC:;;;;;;;;;;;;;;;;;; 3.0960373 0.4388623 0.3853244 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= 3570 NPrTT= 18017 LenC2= 3257 LenP2D= 11123. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 132 RedAO= T EigKep= 1.96D-03 NBF= 132 NBsUse= 132 1.00D-06 EigRej= -1.00D+00 NBFU= 132 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= 128 128 128 128 128 MxSgAt= 18 MxSgA2= 18. 1 Closed 1 0 1 -873.166261056784 -872.086221330263 1.080039726521 -872.956631826044 -0.870410495781 -873.342057903036 -0.385426076992 -873.478555796101 -0.136497893065 -873.511730959603 -0.033175163503 -873.518052064748 -0.006321105144 -873.519254871515 -0.001202806767 -873.519471394562 -0.000216523047 -873.519484176783 -0.000012782222 -873.519485611195 -0.000001434412 -873.519543621859 -0.000058010664 -873.519543374539 0.000000247320 -873.519543617627 -0.000000243088 -873.519543758184 -0.000000140557 -873.519543770071 -0.000000011887 -873.519543770453 -0.000000000382 -873.519543770486 -0.000000000033 -873.519543770506 -0.000000000020 -873.519543770507 -0.000000000001 -873.519543771 20 8.702857113966e+02 -3.333782495964e+03 9.510795125233e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=39779941. IVT= 72658 IEndB= 72658 NGot= 939524096 MDV= 900920408 LenX= 900920408 LenY= 900902543 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= 8778 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= 18. Will process 19 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111 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= 939523780 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=39712836. 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= 8778 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 57 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 54 vectors produced by pass 0 Test12= 6.79D-15 1.75D-09 XBig12= 8.40D+02 2.69D+01. AX will form 54 AO Fock derivatives at one time. 54 vectors produced by pass 1 Test12= 6.79D-15 1.75D-09 XBig12= 3.80D+02 4.83D+00. 54 vectors produced by pass 2 Test12= 6.79D-15 1.75D-09 XBig12= 1.64D+00 1.75D-01. 54 vectors produced by pass 3 Test12= 6.79D-15 1.75D-09 XBig12= 3.32D-03 8.51D-03. 45 vectors produced by pass 4 Test12= 6.79D-15 1.75D-09 XBig12= 6.13D-07 1.02D-04. 9 vectors produced by pass 5 Test12= 6.79D-15 1.75D-09 XBig12= 3.35D-11 8.22D-07. 2 vectors produced by pass 6 Test12= 6.79D-15 1.75D-09 XBig12= 4.02D-15 9.30D-09. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 272 with 57 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 117.19 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 202.216 1.122 104.141 0.011 -0.003 45.218 446.476 -2.239 245.461 0.050 0.003 66.158 (Enter /mnt/data/applications/G09/g09/l716.exe) PT467.600S Thu Mar 1 00:10:56 2018 -88.14280 -18.76864 -18.75708 -14.08085 -10.03809 -10.00446 -9.98843 -9.95068 -9.93441 -9.92824 -9.92596 -7.74453 -5.76673 -5.76192 -5.75547 -0.98394 -0.94540 -0.90037 -0.81984 -0.71924 -0.70000 -0.67851 -0.60378 -0.59010 -0.54106 -0.49358 -0.47524 -0.45103 -0.43762 -0.43483 -0.39098 -0.38663 -0.38144 -0.37615 -0.37019 -0.35810 -0.35377 -0.33173 -0.32934 -0.28845 -0.25080 -0.23411 -0.21013 -0.20645 -0.11042 -0.05986 -0.04493 -0.01262 0.01819 0.03540 0.03619 0.08248 0.10570 0.12089 0.12545 0.12933 0.14647 0.15755 0.17190 0.18210 0.18911 0.22658 0.22916 0.24693 0.25395 0.26136 0.27112 0.27410 0.29315 0.30767 0.32535 0.32666 0.34467 0.35337 0.36149 0.36712 0.39633 0.39847 0.40399 0.41024 0.44327 0.45483 0.48939 0.49994 0.51469 0.53619 0.53883 0.56640 0.58924 0.59464 0.60337 0.65422 0.67313 0.72193 0.73295 0.73976 0.77407 0.79536 0.80554 0.83137 0.87786 0.88065 0.89710 0.92321 0.94410 0.99560 1.02787 1.02876 1.06350 1.13253 1.14808 1.20004 1.24660 1.36872 1.39058 1.62513 1.64676 5.06488 5.09013 5.20095 7.48296 22.29196 22.38722 22.43890 22.53278 22.58645 22.60369 22.71950 31.45135 41.50921 41.51803 191.76011 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 S O O N C C C C C C C H H H H H H H 0.210627 -0.234650 -0.206060 -0.357837 -0.057866 -0.202902 -0.080928 -0.216003 0.227260 -0.795008 -0.137307 0.317083 0.321601 0.285511 0.242926 0.274813 0.243039 0.165701 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 0.210627 -0.234650 -0.206060 -0.036236 -0.057866 0.114180 -0.080928 0.069508 0.227260 -0.034230 0.028394 0.00000 -2.03387699e+00 -1.71115228e+00 -1.42046590e-03 2.02216428e+02 1.12206244e+00 1.04140963e+02 1.08411260e-02 -3.27638929e-03 4.52183724e+01 -54.8712 -2.4855 -1.6964 0.0016 0.0020 0.0021 11.1850 57.2677 70.1441 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 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 -54.7242 57.2524 70.1291 114.3575 136.3464 199.2668 214.3850 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