Gaussian 09 GINC-KIMIK2074 CBGUSER 000256230 EM64L-G09RevD.01 24-Feb-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:9,6,10,8,11,7,4,5,3,2,1/CRV:3.3,4.3,5.3,6.3,8.2,9.1/rA:19SOO1NN2CC3C3CC3C3HHHHHHHH/rB:;;;;s1;s1s4s5;s3s4;s6;s8;s2s5s10;s6;s6;s4;s9;s9;s9;s10;s2;/rC:;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-18424.inp" -scrdir="/scratch/" chk=000256230.chk nprocshared=4 mem=3GB #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 000256230 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 6 6 6 8 9 9 9 10 10 6 7 11 19 8 7 8 14 7 11 9 12 13 10 15 16 17 11 18 1.8284 1.7588 1.3562 1.0005 1.2098 1.3808 1.4774 1.0265 1.3369 1.3973 1.5103 1.1093 1.1093 1.4335 1.0996 1.0996 1.1016 1.3787 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|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 11 7 7 8 7 1 1 1 9 9 12 1 1 4 3 3 4 6 6 6 15 15 16 8 8 11 2 2 5 1 2 4 4 4 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 7 19 8 14 14 11 9 12 13 12 13 13 4 5 5 4 10 10 15 16 17 16 17 17 11 18 18 5 10 10 103.9562 111.4872 120.7857 121.6926 117.5217 116.1958 105.3709 109.9146 109.9098 112.7048 112.7026 106.2673 116.9496 118.6787 124.3717 114.9663 131.2693 113.7644 112.8286 112.8217 110.3274 107.5849 106.4342 106.4429 120.6011 116.0456 123.3533 111.2272 124.4914 124.2814 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 7 7 7 6 6 19 19 8 8 14 14 7 7 14 14 11 11 7 7 1 1 1 12 12 12 13 13 13 3 3 4 4 8 8 18 18 1 1 1 1 1 2 2 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 8 8 8 8 10 10 10 10 6 6 6 7 7 11 11 7 7 7 7 8 8 8 8 7 7 11 11 9 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 9 12 13 4 5 5 10 1 5 1 5 3 10 3 10 1 4 2 10 15 16 17 15 16 17 15 16 17 11 18 11 18 2 5 2 5 -179.9951 -58.303 58.3182 -179.9848 0.0105 179.9876 -0.0093 179.9908 -0.0042 0.0003 -179.9947 -179.9935 0.0102 -0.0026 -179.9989 -179.9898 0.0052 179.9891 -0.0139 -61.0431 61.1499 -179.9433 179.0925 -58.7145 60.1923 58.8143 -178.9927 -60.0859 179.9863 -0.0127 -0.0182 179.9828 -179.982 0.0214 0.0168 -179.9797 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 95 114 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= 3448 LenP2D= 11724. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 134 RedAO= T EigKep= 2.60D-03 NBF= 134 NBsUse= 134 1.00D-06 EigRej= -1.00D+00 NBFU= 134 Using GEDIIS/GDIIS optimizer. local minimum Step number 4 out of a maximum of 95 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00230 0.00630 0.00916 0.01105 0.01329 0.01415 0.01832 0.01979 0.02053 0.02158 0.02254 0.02271 0.04839 0.05188 0.05549 0.05910 0.11035 0.13566 0.15140 0.16000 0.16000 0.16002 0.16016 0.16101 0.16978 0.22201 0.23636 0.23917 0.24875 0.24989 0.25000 0.26106 0.28107 0.30566 0.32486 0.32673 0.32845 0.33560 0.33644 0.33731 0.34576 0.35398 0.39552 0.43406 0.44086 0.47021 0.47659 0.49924 0.52837 0.55787 0.94881 RFO step: Lambda=-1.11703304D-05. 1 2 3 0.00281748 0.00000359 0.00000000 0.00000252 0.00000175 0.00000175 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 D34 D35 D36 3.59640 3.43746 2.62808 1.87177 2.38954 2.60432 2.74651 1.93867 2.51119 2.60745 2.90050 2.07883 2.07888 2.73978 2.08684 2.08683 2.08843 2.63721 2.06631 1.74366 1.93229 2.15089 2.11868 2.01362 2.03956 1.89674 1.86302 1.86237 1.97081 1.97079 1.89398 2.02980 2.10519 2.14820 2.08181 2.23885 1.96253 1.95101 1.95111 1.89979 1.89366 1.88294 1.88292 2.09416 2.04596 2.14306 1.96099 2.15116 2.17104 3.13763 -1.01503 1.00752 -3.13727 0.00412 3.13870 -0.00263 3.14055 -0.00084 0.00042 -3.14096 -3.14072 0.00062 -0.00052 3.14083 -3.14137 0.00001 -3.14032 0.00101 -1.06218 1.06457 -3.14038 -3.12574 -0.99899 1.07925 1.00055 3.12731 -1.07764 -3.14154 -0.00060 0.00033 3.14126 3.14011 -0.00118 -0.00079 3.14110 0.00049 -0.00102 -0.00029 0.00029 -0.00065 0.00087 -0.00058 -0.00013 -0.00052 0.00044 -0.00083 0.00012 0.00011 0.00013 -0.00008 -0.00007 0.00004 -0.00021 -0.00025 -0.00061 -0.00004 -0.00038 0.00009 0.00029 0.00010 -0.00059 0.00012 0.00012 0.00020 0.00021 -0.00007 -0.00003 -0.00007 0.00010 -0.00002 -0.00036 0.00038 0.00009 0.00011 0.00011 -0.00007 -0.00013 -0.00013 -0.00005 -0.00018 0.00023 -0.00028 0.00043 -0.00015 0.00000 -0.00002 0.00002 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00003 0.00003 0.00000 0.00008 0.00014 0.00011 -0.00014 -0.00008 -0.00011 0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00142 0.00067 0.00033 0.00019 0.00030 0.00020 -0.00117 -0.00002 -0.00034 -0.00016 -0.00007 -0.00007 -0.00006 -0.00005 -0.00015 -0.00015 -0.00005 -0.00007 -0.00020 0.00037 -0.00031 -0.00014 -0.00002 0.00016 0.00030 0.00015 -0.00072 -0.00071 0.00028 0.00028 0.00060 0.00000 0.00026 -0.00026 -0.00033 -0.00036 0.00069 0.00000 -0.00001 -0.00006 0.00008 -0.00001 -0.00001 -0.00057 0.00032 0.00025 0.00009 -0.00007 -0.00002 -0.00015 -0.00015 -0.00015 -0.00021 -0.00020 -0.00004 -0.00007 0.00003 0.00002 0.00005 0.00005 0.00000 -0.00005 -0.00003 -0.00008 0.00002 0.00003 -0.00006 -0.00003 -0.00006 0.00004 -0.00001 0.00056 0.00067 0.00061 -0.00067 -0.00057 -0.00062 -0.00001 0.00002 0.00005 0.00007 0.00003 -0.00001 0.00000 -0.00003 0.00280 -0.00322 -0.00035 0.00059 -0.00033 0.00196 -0.00178 -0.00035 -0.00098 0.00093 -0.00257 0.00032 0.00028 0.00046 -0.00021 -0.00019 0.00017 -0.00034 -0.00069 -0.00265 -0.00020 -0.00141 0.00015 0.00126 0.00053 -0.00301 -0.00059 -0.00059 0.00142 0.00153 0.00099 -0.00018 -0.00021 0.00040 0.00034 -0.00184 0.00150 0.00067 0.00078 0.00049 -0.00004 -0.00101 -0.00102 -0.00029 -0.00121 0.00150 -0.00107 0.00180 -0.00073 0.00060 0.00025 0.00082 0.00006 0.00008 -0.00046 -0.00013 -0.00019 -0.00021 -0.00031 -0.00034 -0.00092 0.00069 -0.00081 0.00081 -0.00021 -0.00018 0.00036 0.00003 -0.00056 0.00043 -0.00004 0.00130 0.00229 0.00182 -0.00235 -0.00136 -0.00184 0.00099 0.00111 -0.00081 -0.00069 0.00014 0.00051 0.00001 0.00038 0.00421 -0.00255 -0.00002 0.00079 -0.00003 0.00216 -0.00295 -0.00037 -0.00133 0.00077 -0.00264 0.00026 0.00022 0.00041 -0.00036 -0.00034 0.00012 -0.00042 -0.00089 -0.00227 -0.00051 -0.00155 0.00013 0.00142 0.00083 -0.00286 -0.00131 -0.00130 0.00170 0.00180 0.00158 -0.00018 0.00005 0.00013 0.00001 -0.00220 0.00218 0.00067 0.00077 0.00043 0.00004 -0.00102 -0.00103 -0.00086 -0.00089 0.00175 -0.00099 0.00173 -0.00074 0.00045 0.00010 0.00067 -0.00015 -0.00011 -0.00049 -0.00019 -0.00016 -0.00020 -0.00026 -0.00029 -0.00093 0.00064 -0.00084 0.00073 -0.00019 -0.00015 0.00030 -0.00001 -0.00062 0.00047 -0.00005 0.00187 0.00296 0.00244 -0.00303 -0.00194 -0.00246 0.00098 0.00112 -0.00076 -0.00062 0.00017 0.00050 0.00002 0.00035 3.60062 3.43491 2.62806 1.87256 2.38951 2.60647 2.74356 1.93831 2.50986 2.60822 2.89786 2.07908 2.07909 2.74019 2.08649 2.08650 2.08855 2.63679 2.06543 1.74139 1.93177 2.14934 2.11881 2.01504 2.04039 1.89388 1.86171 1.86106 1.97251 1.97259 1.89555 2.02961 2.10524 2.14833 2.08182 2.23665 1.96472 1.95168 1.95188 1.90023 1.89371 1.88192 1.88189 2.09330 2.04508 2.14481 1.96001 2.15288 2.17030 3.13809 -1.01492 1.00819 -3.13742 0.00401 3.13821 -0.00282 3.14039 -0.00103 0.00017 -3.14125 3.14153 0.00126 -0.00136 3.14156 -3.14155 -0.00014 -3.14002 0.00100 -1.06280 1.06505 -3.14043 -3.12388 -0.99603 1.08168 0.99752 3.12537 -1.08010 -3.14056 0.00052 -0.00043 3.14065 3.14028 -0.00068 -0.00077 3.14145 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.001025 0.000270 0.009785 0.002820 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.118217e-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 6 6 6 8 9 9 9 10 10 6 7 11 19 8 7 8 14 7 11 9 12 13 10 15 16 17 11 18 1.9031 1.819 1.3907 0.9905 1.2645 1.3781 1.4534 1.0259 1.3289 1.3798 1.5349 1.1001 1.1001 1.4498 1.1043 1.1043 1.1052 1.3956 1.0934 -DE/DX = 0.0005|-DE/DX = -0.001|-DE/DX = -0.0003|-DE/DX = 0.0003|-DE/DX = -0.0006|-DE/DX = 0.0009|-DE/DX = -0.0006|-DE/DX = -0.0001|-DE/DX = -0.0005|-DE/DX = 0.0004|-DE/DX = -0.0008|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0002|-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 11 7 7 8 7 1 1 1 9 9 12 1 1 4 3 3 4 6 6 6 15 15 16 8 8 11 2 2 5 1 2 4 4 4 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 7 19 8 14 14 11 9 12 13 12 13 13 4 5 5 4 10 10 15 16 17 16 17 17 11 18 18 5 10 10 99.9043 110.712 123.2368 121.3912 115.3719 116.8579 108.675 106.7432 106.7058 112.9192 112.9178 108.5168 116.2989 120.6186 123.0826 119.2789 128.2764 112.4448 111.7849 111.7906 108.8502 108.4988 107.8843 107.8834 119.9865 117.2251 122.7884 112.3565 123.2522 124.3913 -DE/DX = -0.0006|-DE/DX = 0.0|-DE/DX = -0.0004|-DE/DX = 0.0001|-DE/DX = 0.0003|-DE/DX = 0.0001|-DE/DX = -0.0006|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0004|-DE/DX = 0.0004|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = 0.0002|-DE/DX = -0.0003|-DE/DX = 0.0004|-DE/DX = -0.0002 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 7 7 7 6 6 19 19 8 8 14 14 7 7 14 14 11 11 7 7 1 1 1 12 12 12 13 13 13 3 3 4 4 8 8 18 1 1 1 1 1 2 2 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 8 8 8 8 10 10 10 6 6 6 7 7 11 11 7 7 7 7 8 8 8 8 7 7 11 11 9 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 9 12 13 4 5 5 10 1 5 1 5 3 10 3 10 1 4 2 10 15 16 17 15 16 17 15 16 17 11 18 11 18 2 5 2 179.7732 -58.1568 57.7269 -179.7523 0.2362 179.8344 -0.1504 179.9402 -0.048 0.0242 -179.964 180.0498 0.0357 -0.0296 179.9563 -179.9871 0.0006 -179.9268 0.0578 -60.8585 60.9956 -179.9303 -179.092 -57.2378 61.8363 57.3274 179.1815 -61.7443 -179.9969 -0.0345 0.0188 179.9811 179.9152 -0.0678 -0.045 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 164.14139999999998 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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 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 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 0.74103 1.22737 0.97728 1.00793 1.08360 0.81294 1.78944 1.79811 1.80980 0.21158 0.21053 0.20903 0.59472 0.70210 0.84617 0.26328 0.53968 0.89588 1.13231 0.85939 0.95504 0.88181 1.11668 1.05154 1.29372 0.31392 0.26541 0.50448 1.13241 0.85926 0.97037 0.82915 1.20661 1.16555 1.04842 0.33811 0.30028 0.37053 1.15925 0.83101 0.83484 0.73650 0.97524 0.98573 1.13415 0.07042 0.19249 0.45215 1.15967 0.83038 0.88044 0.73274 1.02464 0.98976 0.94225 0.12013 -0.00969 0.31478 1.17430 0.81422 0.72742 0.74344 0.84955 0.84334 0.97085 0.05523 0.10421 0.29963 1.17439 0.81432 0.77736 0.46896 0.88746 0.89069 0.79028 0.04319 0.14634 0.22404 1.17452 0.81403 0.79555 0.18102 0.80484 0.93274 0.77414 0.05496 0.10734 0.15546 1.17418 0.81437 0.72170 0.68704 0.86483 0.92918 0.93754 0.11529 0.22541 0.20730 1.17415 0.81428 0.73647 0.49851 0.92752 0.88508 0.88771 0.16077 0.10331 0.30307 1.17445 0.81411 0.78952 0.22504 0.92392 0.80586 0.79234 0.07639 0.00817 0.18902 0.50412 0.20931 0.50412 0.20936 0.48287 0.17642 0.51028 0.25528 0.51029 0.25525 0.50917 0.25683 0.50928 0.24482 0.47580 0.15411 2.2495 1.8376 0.2716 2.9173 -66.0306 -72.1762 -73.1082 -13.9742 -1.0276 -0.2828 4.4077 -1.7379 -2.6699 -13.9742 -1.0276 -0.2828 -7.5933 29.9306 -15.1839 -29.3351 70.8607 3.7964 -19.7141 8.4660 -4.8682 0.2940 -2266.1325 -716.6036 -100.4616 -102.8481 -48.3113 -58.6122 -29.4706 -41.0545 -32.0263 -518.8063 -414.7990 -146.0566 -10.7572 -25.0610 14.9674 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:9,6,10,8,11,7,4,5,3,2,1/CRV:3.3,4.3,5.3,6.3,8.2,9.1/rA:19SOO1NN2CC3C3CC3C3HHHHHHHH/rB:;;;;s1;s1s4s5;s3s4;s6;s8;s2s5s10;s6;s6;s4;s9;s9;s9;s10;s2;/rC:;;;;;;;;;;;;;;;;;;; 0.000000 5.041080 0.000000 5.060480 4.884233 0.000000 2.725713 4.091050 2.347096 0.000000 2.745366 2.301684 4.161606 2.380012 0.000000 1.903134 4.831146 6.461915 4.156272 2.916344 0.000000 1.819026 3.522090 3.616740 1.378146 1.328864 2.849856 0.000000 4.121446 3.763061 1.264489 1.453390 2.901907 5.332374 2.491446 0.000000 2.801505 6.332109 7.771550 5.426825 4.446159 1.534879 4.226917 6.713364 0.000000 4.586092 2.451547 2.443812 2.413161 2.454938 5.311214 2.768630 1.449828 6.812553 0.000000 4.013303 1.390722 3.665340 2.705561 1.379801 4.279643 2.307914 2.464154 5.813609 1.395553 0.000000 2.457297 4.408809 6.481448 4.279323 2.742167 1.100067 2.957116 5.310037 2.209319 5.121577 4.005896 0.000000 2.456782 4.405708 6.473192 4.273056 2.738339 1.100094 2.952478 5.302461 2.209322 5.114409 4.000645 1.785782 0.000000 2.821340 5.116372 2.517552 1.025901 3.303814 4.549406 2.103482 2.107749 5.622734 3.335339 3.731461 4.794817 4.788563 0.000000 3.004146 6.896215 7.967865 5.645790 4.931749 2.198509 4.558633 6.979782 1.104308 7.199663 6.291915 3.128509 2.566711 5.723810 0.000000 3.005515 6.898068 7.975363 5.651325 4.934074 2.198578 4.562231 6.986200 1.104305 7.205133 6.295413 2.566271 3.128576 5.730053 1.792440 0.000000 3.791092 6.583716 8.615140 6.293080 4.976857 2.161787 5.009433 7.494118 1.105150 7.418181 6.287158 2.550324 2.549730 6.591078 1.786177 1.786165 0.000000 5.679525 2.761046 2.733437 3.411281 3.448387 6.348502 3.861980 2.179024 7.863816 1.093447 2.189960 6.105955 6.098486 4.250284 8.262621 8.268460 8.424392 0.000000 5.899919 0.990499 4.917904 4.594675 3.159976 5.807926 4.267813 3.956876 7.315940 2.517769 1.972197 5.378641 5.375537 5.609924 7.864516 7.866530 7.573455 2.406206 0.000000 1.6275182 0.5639360 0.4210689 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= 130 130 130 130 130 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 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= 3441 LenP2D= 11650. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 134 RedAO= T EigKep= 2.65D-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= 129 130 130 130 130 MxSgAt= 19 MxSgA2= 19. 1 Closed 1 0 1 -890.460665253106 -890.164226969952 0.296438283154 -890.629631045750 -0.465404075798 -890.702543512857 -0.072912467107 -890.741000269256 -0.038456756399 -890.755158517757 -0.014158248501 -890.756705587929 -0.001547070172 -890.756836291393 -0.000130703464 -890.756848968624 -0.000012677232 -890.756849816204 -0.000000847579 -890.756834319273 0.000015496931 -890.756834303975 0.000000015298 -890.756834414761 -0.000000110786 -890.756834518067 -0.000000103306 -890.756834537682 -0.000000019615 -890.756834538522 -0.000000000840 -890.756834538531 -0.000000000008 -890.756834538556 -0.000000000026 -890.756834538539 0.000000000017 -890.756834539 19 8.879788321920e+02 -3.464471722864e+03 1.002328474858e+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= 402653184 MDV= 361668586 LenX= 361668586 LenY= 361650189 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. 8.85002930e-01 7.22965400e-01 1.06840589e-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 0.005929639 -0.029484282 -0.002862372 -0.012589067 0.027058352 0.002346690 -0.064505928 -0.050341719 -0.007541246 0.004643799 0.021837706 0.002421096 -0.012497285 -0.002146959 -0.000665238 -0.000956203 0.025963582 0.002692207 -0.012689954 0.009919960 0.000545765 0.060090206 0.021935886 0.004440566 0.018470164 0.001368687 0.000812466 -0.007999244 -0.001096882 -0.000366978 0.023953498 -0.016495773 -0.000821431 -0.000153826 -0.005069170 0.002195784 0.000027777 -0.004539806 -0.003196272 -0.003120587 0.001314921 0.000008307 -0.001240027 -0.002474199 0.002952163 -0.000977464 -0.001792325 -0.003465821 0.000430633 0.003091807 0.000326843 -0.004971059 0.003093191 0.000135641 0.008154930 -0.002142977 0.000041831 0.064505928 0.016626170 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -890.768243517724 -890.768286003346 -0.000042485622 -890.768273232385 0.000012770961 -890.768326829691 -0.000053597306 -890.768330058158 -0.000003228467 -890.768332662220 -0.000002604062 -890.768332377373 0.000000284847 -890.768332821016 -0.000000443643 -890.768332885401 -0.000000064384 -890.768332907518 -0.000000022118 -890.768332908427 -0.000000000909 -890.768332908482 -0.000000000055 -890.768332908492 -0.000000000010 -890.768332908 13 8.875057209953e+02 -3.446388089811e+03 9.935237421685e+02 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= 402653184 MDV= 361668586 LenX= 361668586 LenY= 361650189 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 -88.116983 -18.818321 -18.740676 -14.069386 -14.019251 -10.031011 -10.026350 -10.018863 -9.944298 -9.922335 -9.909554 -7.718499 -5.741902 -5.736160 -5.728162 -1.006223 -0.963285 -0.922301 -0.843521 -0.762394 -0.722567 -0.676174 -0.628549 -0.600187 -0.553035 -0.538496 -0.505827 -0.495142 -0.433445 -0.430950 -0.418901 -0.397842 -0.366949 -0.366099 -0.364293 -0.349514 -0.342188 -0.337973 -0.326085 -0.308049 -0.260364 -0.249190 -0.234826 -0.216775 -0.209664 -0.079484 -0.045026 -0.029533 0.004345 0.019454 0.064608 0.065831 0.095850 0.102237 0.109469 0.144792 0.152773 0.153811 0.159863 0.171520 0.175063 0.178634 0.199166 0.231737 0.239796 0.251463 0.257414 0.269378 0.280654 0.286194 0.299059 0.313769 0.318401 0.322489 0.337933 0.343485 0.378596 0.384633 0.398966 0.400222 0.433330 0.450488 0.466384 0.486880 0.525713 0.535780 0.544551 0.572230 0.585094 0.626128 0.644220 0.657804 0.685686 0.698850 0.735238 0.752295 0.767625 0.773541 0.802244 0.812169 0.847695 0.884003 0.890043 0.915612 0.935029 0.971060 0.997138 1.042757 1.056333 1.071849 1.086371 1.090882 1.152780 1.249226 1.266517 1.332226 1.402509 1.656508 1.738601 5.101188 5.118631 5.228710 7.395239 22.314611 22.402078 22.474896 22.508884 22.612416 22.648082 31.436132 31.519028 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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 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 1.22732 0.97806 1.00761 1.08609 0.83850 1.78830 1.79683 1.81003 0.21212 0.21107 0.20931 0.57422 0.68019 0.84475 0.29578 0.55234 0.91738 1.13234 0.85937 0.95574 0.88949 1.11548 1.03634 1.29659 0.31130 0.27787 0.51319 1.13253 0.85918 0.97444 0.85577 1.15536 1.16987 1.04962 0.33702 0.33665 0.38741 1.15922 0.83104 0.83485 0.72827 0.97658 0.99712 1.13200 0.04274 0.19755 0.44553 1.15961 0.83044 0.87771 0.71573 1.04181 0.99794 0.93650 0.11479 -0.03134 0.30818 1.17438 0.81419 0.72902 0.75317 0.84650 0.80443 0.97249 0.06069 0.11834 0.28295 1.17442 0.81436 0.77087 0.49604 0.87074 0.88567 0.78789 0.04483 0.14353 0.21954 1.17456 0.81410 0.79243 0.20777 0.80256 0.91736 0.76501 0.05542 0.11597 0.16900 1.17422 0.81439 0.72190 0.69566 0.85079 0.92876 0.93517 0.11085 0.22220 0.20802 1.17422 0.81428 0.73897 0.51528 0.92170 0.88181 0.86701 0.14755 0.09691 0.29640 1.17447 0.81414 0.78684 0.25308 0.92004 0.79526 0.79366 0.08109 0.00826 0.19422 0.50800 0.20352 0.50797 0.20361 0.48337 0.17204 0.50842 0.26033 0.50843 0.26034 0.50703 0.26065 0.50591 0.24982 0.48172 0.15067 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 0.229044 -0.387721 -0.257847 -0.344889 0.048631 -0.556173 -0.207898 0.185833 -0.661961 -0.454134 0.178938 0.288486 0.288427 0.344586 0.231249 0.231224 0.232325 0.244277 0.367604 0.00000 1.08923065e+00 7.39215031e-01 1.15692699e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.7685 1.8789 0.2941 3.3588 -67.7467 -72.8075 -73.3309 -14.1673 -1.0262 -0.3086 3.5483 -1.5124 -2.0359 -14.1673 -1.0262 -0.3086 5.6508 34.6808 -14.2052 -27.8876 75.7297 4.6258 -18.9483 10.5515 -4.7556 0.3929 -2349.5536 -745.7171 -101.0249 -114.2194 -49.4331 -57.0572 -30.3968 -41.0753 -33.3818 -538.3349 -424.8443 -151.5021 -11.6595 -24.7752 14.8439 0 -890.7683329 8.692E-9 4.942E-4 2.6380982,-1.1244527,-1.5136454,-10.5330392,-0.7629271,-0.2294332 C01 [X(C6H8N2O2S1)] 1.0892307 0.739215 0.1156927 @ -0.000965502 -0.000357156 -0.000072311 0.000579189 -0.000348373 -0.000004250 0.000366099 0.000555564 0.000041330 -0.001252923 -0.001083491 -0.000163341 0.000509073 -0.000648526 -0.000058421 0.001112829 0.000788540 0.000152143 0.001426442 0.000989240 0.000146021 0.000527527 -0.000459156 0.000027851 -0.001194082 -0.000297817 -0.000084941 -0.000156237 0.000417988 0.000012561 -0.000946369 0.000388664 0.000020409 -0.000121747 -0.000000902 -0.000123353 -0.000134316 -0.000035480 0.000102186 0.000077720 0.000143945 0.000004528 0.000085443 0.000095422 -0.000045580 0.000090793 0.000083660 0.000071734 0.000119717 -0.000029482 0.000004377 0.000158216 -0.000274804 -0.000025389 -0.000281874 0.000072163 -0.000005553 164.14139999999998 AuxInfo=1/0/N:9,6,10,8,11,7,4,5,3,2,1/CRV:3.3,4.3,5.3,6.3,8.2,9.1/rA:19SOO1NN2CC3C3CC3C3HHHHHHHH/rB:;;;;s1;s1s4s5;s3s4;s6;s8;s2s5s10;s6;s6;s4;s9;s9;s9;s10;s2;/rC:;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2074 CBGUSER 000256230 EM64L-G09RevD.01 24-Feb-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:9,6,10,8,11,7,4,5,3,2,1/CRV:3.3,4.3,5.3,6.3,8.2,9.1/rA:19SOO1NN2CC3C3CC3C3HHHHHHHH/rB:;;;;s1;s1s4s5;s3s4;s6;s8;s2s5s10;s6;s6;s4;s9;s9;s9;s10;s2;/rC:;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-18777.inp" -scrdir="/scratch/" chk=000256230-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 000256230 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| 0.001462 0.000505 0.012085 0.005227 0.000450 0.000300 0.001800 0.001200 NO NO NO NO -1.822855e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 674.5903146026 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:9,6,10,8,11,7,4,5,3,2,1/CRV:3.3,4.3,5.3,6.3,8.2,9.1/rA:19SOO1NN2CC3C3CC3C3HHHHHHHH/rB:;;;;s1;s1s4s5;s3s4;s6;s8;s2s5s10;s6;s6;s4;s9;s9;s9;s10;s2;/rC:;;;;;;;;;;;;;;;;;;; 0.000000 5.041080 0.000000 5.060480 4.884232 0.000000 2.725713 4.091050 2.347096 0.000000 2.745365 2.301685 4.161606 2.380012 0.000000 1.903134 4.831146 6.461914 4.156272 2.916343 0.000000 1.819026 3.522091 3.616739 1.378145 1.328864 2.849856 0.000000 4.121446 3.763062 1.264488 1.453390 2.901907 5.332374 2.491446 0.000000 2.801505 6.332109 7.771550 5.426825 4.446159 1.534880 4.226917 6.713364 0.000000 4.586092 2.451547 2.443811 2.413160 2.454939 5.311214 2.768630 1.449828 6.812553 0.000000 4.013303 1.390721 3.665340 2.705561 1.379801 4.279643 2.307915 2.464155 5.813609 1.395553 0.000000 2.457297 4.408809 6.481447 4.279322 2.742166 1.100067 2.957116 5.310037 2.209319 5.121577 4.005895 0.000000 2.456782 4.405709 6.473192 4.273055 2.738338 1.100094 2.952478 5.302461 2.209322 5.114409 4.000645 1.785781 0.000000 2.821340 5.116373 2.517552 1.025902 3.303814 4.549406 2.103482 2.107750 5.622734 3.335339 3.731462 4.794817 4.788562 0.000000 3.004145 6.896216 7.967864 5.645789 4.931749 2.198509 4.558633 6.979782 1.104308 7.199663 6.291915 3.128509 2.566711 5.723809 0.000000 3.005516 6.898068 7.975363 5.651325 4.934073 2.198578 4.562232 6.986201 1.104306 7.205134 6.295414 2.566271 3.128577 5.730053 1.792440 0.000000 3.791091 6.583717 8.615139 6.293080 4.976856 2.161787 5.009433 7.494118 1.105149 7.418180 6.287158 2.550324 2.549730 6.591077 1.786177 1.786164 0.000000 5.679525 2.761046 2.733436 3.411281 3.448388 6.348501 3.861979 2.179024 7.863816 1.093447 2.189960 6.105954 6.098486 4.250284 8.262621 8.268460 8.424392 0.000000 5.899920 0.990499 4.917904 4.594676 3.159977 5.807926 4.267813 3.956876 7.315940 2.517770 1.972197 5.378641 5.375537 5.609925 7.864516 7.866530 7.573455 2.406206 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:9,6,10,8,11,7,4,5,3,2,1/CRV:3.3,4.3,5.3,6.3,8.2,9.1/rA:19SOO1NN2CC3C3CC3C3HHHHHHHH/rB:;;;;s1;s1s4s5;s3s4;s6;s8;s2s5s10;s6;s6;s4;s9;s9;s9;s10;s2;/rC:;;;;;;;;;;;;;;;;;;; 1.6275183 0.5639360 0.4210689 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= 3441 LenP2D= 11650. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 134 RedAO= T EigKep= 2.65D-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= 130 130 130 130 130 MxSgAt= 19 MxSgA2= 19. 1 Closed 1 0 1 -890.464492403223 -889.611366361669 0.853126041553 -890.336718452090 -0.725352090421 -890.703283697640 -0.366565245551 -890.669986978378 0.033296719262 -890.744337685583 -0.074350707205 -890.767693125431 -0.023355439847 -890.768211888722 -0.000518763292 -890.768425544041 -0.000213655318 -890.768432595043 -0.000007051002 -890.768433922300 -0.000001327258 -890.768318815676 0.000115106625 -890.768318924684 -0.000000109009 -890.768318845958 0.000000078726 -890.768318954089 -0.000000108131 -890.768318958148 -0.000000004058 -890.768318958369 -0.000000000222 -890.768318958430 -0.000000000060 -890.768318958419 0.000000000011 -890.768318958 19 8.875057630697e+02 -3.446388229144e+03 9.935238325135e+02 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= 402653184 MDV= 361668366 LenX= 361668366 LenY= 361649969 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= 402652856 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=42146461. 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= 3.17D+02 1.19D+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= 1.00D+02 2.68D+00. 57 vectors produced by pass 2 Test12= 6.67D-15 1.67D-09 XBig12= 7.47D-01 1.07D-01. 57 vectors produced by pass 3 Test12= 6.67D-15 1.67D-09 XBig12= 6.34D-04 3.28D-03. 43 vectors produced by pass 4 Test12= 6.67D-15 1.67D-09 XBig12= 1.30D-07 4.60D-05. 10 vectors produced by pass 5 Test12= 6.67D-15 1.67D-09 XBig12= 1.79D-11 5.49D-07. 2 vectors produced by pass 6 Test12= 6.67D-15 1.67D-09 XBig12= 2.49D-15 6.20D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 283 with 60 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 108.34 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 160.243 4.400 114.980 -0.064 0.008 49.790 282.012 30.688 260.134 -0.267 0.000 75.045 (Enter /mnt/data/applications/G09/g09/l716.exe) PT478.600S 2018-02-24T17:27:25.000+01:00 -88.11697 -18.81832 -18.74069 -14.06938 -14.01924 -10.03101 -10.02636 -10.01887 -9.94430 -9.92234 -9.90955 -7.71849 -5.74189 -5.73615 -5.72815 -1.00622 -0.96329 -0.92230 -0.84352 -0.76239 -0.72257 -0.67617 -0.62855 -0.60019 -0.55304 -0.53850 -0.50583 -0.49514 -0.43344 -0.43095 -0.41890 -0.39784 -0.36695 -0.36610 -0.36429 -0.34951 -0.34219 -0.33798 -0.32609 -0.30805 -0.26036 -0.24919 -0.23482 -0.21678 -0.20967 -0.07948 -0.04503 -0.02953 0.00435 0.01945 0.06460 0.06583 0.09585 0.10224 0.10947 0.14479 0.15277 0.15381 0.15986 0.17151 0.17506 0.17863 0.19914 0.23164 0.23977 0.25146 0.25741 0.26938 0.28064 0.28620 0.29903 0.31378 0.31840 0.32245 0.33796 0.34346 0.37860 0.38465 0.39893 0.40025 0.43334 0.45053 0.46638 0.48688 0.52571 0.53576 0.54455 0.57223 0.58510 0.62613 0.64420 0.65781 0.68565 0.69884 0.73525 0.75229 0.76761 0.77354 0.80225 0.81217 0.84768 0.88399 0.89003 0.91561 0.93499 0.97101 0.99713 1.04277 1.05633 1.07184 1.08630 1.09088 1.15278 1.24917 1.26651 1.33221 1.40250 1.65649 1.73863 5.10118 5.11864 5.22870 7.39524 22.31461 22.40208 22.47489 22.50888 22.61241 22.64807 31.43613 31.51903 41.48187 41.56301 191.64845 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 0.229038 -0.387717 -0.257839 -0.344770 0.048679 -0.556134 -0.207992 0.185782 -0.661887 -0.454099 0.178828 0.288468 0.288416 0.344571 0.231228 0.231203 0.232305 0.244304 0.367617 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 0.229038 -0.020099 -0.257839 -0.000199 0.048679 0.020750 -0.207992 0.185782 0.032849 -0.209795 0.178828 0.00000 1.06604464e+00 7.80973611e-01 5.02087431e-04 1.60242672e+02 4.39995142e+00 1.14980065e+02 -6.41671097e-02 8.23216563e-03 4.97901996e+01 -13.3014 -6.5340 -0.0016 -0.0012 -0.0002 7.7688 35.2897 46.5573 101.1975 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 35.2370 45.8300 101.1974 139.5081 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